null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 14:35:16 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: ./2ozj-1.6-parrot-hancs/2ozj-1.6-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2ozj-1.6-parrot-hancs/2ozj-1.6-parrot-hancs.ins Phases from ./2ozj-1.6-parrot-hancs/2ozj-1.6-parrot-hancs.phi Native data from ./2ozj-1.6-parrot-hancs/2ozj-1.6-parrot-hancs.hkl Listing output to ./2ozj-1.6-parrot-hancs/2ozj-1.6-parrot-hancs.lst Phases output to ./2ozj-1.6-parrot-hancs/2ozj-1.6-parrot-hancs.phs Poly-Ala trace output to ./2ozj-1.6-parrot-hancs/2ozj-1.6-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: C 2 2 21 Allowed origin shift code: 5 28909 Reflections read from file ./2ozj-1.6-parrot-hancs/2ozj-1.6-parrot-hancs.phi 28909 Reflections read from file ./2ozj-1.6-parrot-hancs/2ozj-1.6-parrot-hancs.hkl 28909 Unique data, highest resolution = 1.600 Angstroms Anisotropic scaling: intensities multiplied by 0.000071h^2 +0.000094k^2 -0.000018l^2 +0.000000kl +0.000000hl +0.000000hk 55 Reflections with d > 1.800 and 0 in range 1.800 > d > 1.600 added Density sharpening factor set to 1.35 Fourier grid = 128 x 256 x 72 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 40 Extra Fourier layers will be generated <|E^2-1|> = 0.659 = 0.300, Contrast = 0.330, Connect. = 0.765 for dens.mod. cycle 1 = 0.300, Contrast = 0.432, Connect. = 0.789 for dens.mod. cycle 2 = 0.300, Contrast = 0.572, Connect. = 0.824 for dens.mod. cycle 3 = 0.300, Contrast = 0.613, Connect. = 0.832 for dens.mod. cycle 4 = 0.300, Contrast = 0.633, Connect. = 0.837 for dens.mod. cycle 5 = 0.300, Contrast = 0.646, Connect. = 0.839 for dens.mod. cycle 6 = 0.300, Contrast = 0.654, Connect. = 0.841 for dens.mod. cycle 7 = 0.300, Contrast = 0.661, Connect. = 0.842 for dens.mod. cycle 8 = 0.300, Contrast = 0.665, Connect. = 0.843 for dens.mod. cycle 9 = 0.300, Contrast = 0.669, Connect. = 0.843 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1061 peaks > 0.5 sigma used to seed fragment search Space for about 236 unique residues taking solvent into account 236 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 37.251 2.261 1.605 0.661 1.000 0.700 CA 1.722 B: 6 21.058 2.398 0.673 0.805 1.000 0.600 CA 1.798 C: 48 36.177 2.129 1.079 0.473 0.851 0.553 CB 1.440 D: 48 37.409 2.120 1.139 0.460 0.872 0.574 CB 1.437 48 residues pruned to eliminate duplicates E: 54 41.028 2.056 0.886 0.465 0.962 0.642 CB 1.565 F: 14 25.249 2.004 1.520 0.454 0.923 0.692 CB 1.575 14 residues pruned to eliminate duplicates G: 18 34.374 2.211 1.462 0.493 0.882 0.529 CB 1.748 12 residues pruned to eliminate duplicates H: 8 18.092 1.774 1.037 0.859 1.000 0.429 C 1.393 8 residues pruned to eliminate duplicates I: 26 22.937 2.030 0.629 0.526 0.920 0.560 CB 1.470 25 residues pruned to eliminate duplicates J: 48 37.593 2.126 1.113 0.458 0.894 0.596 CB 1.426 48 residues pruned to eliminate duplicates K: 8 18.961 2.094 1.129 0.573 0.857 0.714 C 1.748 8 residues pruned to eliminate duplicates L: 10 24.946 2.110 0.887 0.707 1.000 0.667 CA 1.730 10 residues pruned to eliminate duplicates M: 23 27.799 2.192 0.784 0.547 0.955 0.591 CB 1.517 25 residues pruned to eliminate duplicates N: 12 20.796 2.140 1.431 0.518 0.727 0.636 CB 1.629 12 residues pruned to eliminate duplicates O: 9 17.175 2.103 1.101 0.503 0.875 0.500 CA 1.566 7 residues pruned to eliminate duplicates P: 8 24.500 2.069 1.080 0.760 1.000 0.857 CA 1.707 8 residues pruned to eliminate duplicates Q: 28 22.375 2.072 0.889 0.510 0.815 0.556 CB 1.337 28 residues pruned to eliminate duplicates R: 11 7.013 1.758 0.781 0.423 0.700 0.600 CB 1.097 8 residues pruned to eliminate duplicates S: 43 36.093 2.177 1.037 0.480 0.833 0.619 CB 1.539 43 residues pruned to eliminate duplicates T: 7 8.264 1.911 0.894 0.438 0.667 0.500 CA 1.491 7 residues pruned to eliminate duplicates U: 33 29.424 2.255 0.750 0.385 0.875 0.500 CA 1.702 6 residues pruned to eliminate duplicates V: 18 32.747 2.222 1.192 0.484 0.882 0.706 CA 1.878 18 residues pruned to eliminate duplicates W: 33 32.413 2.280 0.840 0.401 0.938 0.656 CB 1.616 30 residues pruned to eliminate duplicates X: 10 14.306 2.014 0.966 0.451 0.889 0.444 CA 1.425 10 residues pruned to eliminate duplicates Y: 10 14.017 1.975 0.840 0.411 0.889 0.556 CA 1.587 10 residues pruned to eliminate duplicates Z: 26 17.933 1.962 0.858 0.446 0.800 0.680 CB 1.299 Z: 32 41.601 2.406 0.950 0.391 0.968 0.548 CB 1.847 36 residues pruned to eliminate duplicates Z: 33 40.203 2.317 0.937 0.422 0.969 0.719 CB 1.774 32 residues pruned to eliminate duplicates Z: 32 25.837 2.119 0.730 0.328 1.000 0.548 CB 1.529 32 residues pruned to eliminate duplicates Z: 11 5.760 1.688 0.441 0.317 0.800 0.400 CA 1.145 11 residues pruned to eliminate duplicates Z: 33 44.679 2.348 1.056 0.430 0.969 0.656 CB 1.815 33 residues pruned to eliminate duplicates Z: 10 17.166 1.959 0.864 0.557 0.889 0.667 CA 1.669 10 residues pruned to eliminate duplicates Z: 7 7.804 1.830 0.668 0.489 0.667 0.667 C 1.584 7 residues pruned to eliminate duplicates Z: 31 34.792 2.218 1.140 0.450 0.833 0.533 CB 1.690 25 residues pruned to eliminate duplicates Z: 12 16.121 2.330 0.506 0.355 0.909 0.727 CA 1.782 12 residues pruned to eliminate duplicates Z: 7 9.108 1.933 0.602 0.517 0.833 0.500 CB 1.417 7 residues pruned to eliminate duplicates Z: 45 29.540 2.019 0.643 0.429 1.000 0.545 CB 1.446 45 residues pruned to eliminate duplicates Z: 27 20.313 1.928 1.009 0.447 0.846 0.538 CB 1.284 26 residues pruned to eliminate duplicates Z: 12 24.652 2.134 1.617 0.515 0.818 0.727 CB 1.602 12 residues pruned to eliminate duplicates Z: 8 12.900 2.060 0.879 0.561 0.714 0.714 C 1.662 8 residues pruned to eliminate duplicates Z: 8 19.136 2.053 1.347 0.564 0.857 0.714 CA 1.646 8 residues pruned to eliminate duplicates Z: 50 35.332 2.122 1.077 0.438 0.857 0.551 CB 1.424 50 residues pruned to eliminate duplicates Z: 8 11.989 1.779 0.570 0.846 0.857 0.429 CA 1.407 8 residues pruned to eliminate duplicates Z: 9 7.934 1.854 0.499 0.544 0.750 0.500 CB 1.289 8 residues pruned to eliminate duplicates Z: 8 6.779 1.651 0.655 0.564 0.857 0.714 CA 1.028 8 residues pruned to eliminate duplicates Z: 10 19.708 2.133 1.197 0.432 0.889 0.667 CB 1.692 10 residues pruned to eliminate duplicates Z: 11 26.359 2.152 1.447 0.558 0.900 0.700 C 1.662 11 residues pruned to eliminate duplicates Z: 18 29.158 2.141 1.290 0.486 0.824 0.588 CB 1.776 18 residues pruned to eliminate duplicates Z: 8 9.120 1.648 0.272 0.725 1.000 0.429 C 1.343 8 residues pruned to eliminate duplicates Z: 33 27.397 2.268 0.659 0.371 0.844 0.500 CB 1.752 33 residues pruned to eliminate duplicates Z: 33 43.732 2.338 1.008 0.412 1.000 0.688 CB 1.805 33 residues pruned to eliminate duplicates Z: 10 18.969 2.090 0.721 0.645 0.889 0.778 CA 1.728 10 residues pruned to eliminate duplicates Z: 8 14.937 2.013 1.306 0.500 0.714 0.714 CA 1.702 8 residues pruned to eliminate duplicates Z: 6 8.232 1.984 0.830 0.450 0.800 0.600 CB 1.334 6 residues pruned to eliminate duplicates Z: 12 23.991 2.284 0.937 0.554 1.000 0.909 CB 1.551 12 residues pruned to eliminate duplicates Z: 33 28.159 2.104 0.846 0.459 0.875 0.562 CB 1.528 33 residues pruned to eliminate duplicates Z: 50 33.230 2.091 1.018 0.438 0.857 0.612 CB 1.399 50 residues pruned to eliminate duplicates Z: 17 26.280 2.250 1.190 0.516 0.875 0.750 CB 1.500 17 residues pruned to eliminate duplicates Z: 14 13.065 1.963 1.188 0.484 0.846 0.692 CB 1.013 14 residues pruned to eliminate duplicates Z: 23 32.449 2.232 1.233 0.499 0.773 0.636 CB 1.798 23 residues pruned to eliminate duplicates Z: 24 25.785 2.183 0.888 0.556 0.826 0.652 CB 1.495 22 residues pruned to eliminate duplicates Z: 27 23.169 2.067 0.741 0.450 0.885 0.577 CB 1.503 27 residues pruned to eliminate duplicates Z: 21 12.386 1.835 0.318 0.552 0.950 0.750 CB 1.146 21 residues pruned to eliminate duplicates Z: 34 40.092 2.298 0.921 0.429 0.970 0.636 CA 1.756 34 residues pruned to eliminate duplicates Z: 18 29.540 2.172 1.207 0.509 0.824 0.706 CB 1.799 18 residues pruned to eliminate duplicates Z: 6 7.112 1.707 0.081 0.821 1.000 0.600 C 1.305 6 residues pruned to eliminate duplicates Z: 13 24.557 2.140 1.168 0.535 0.833 0.667 CA 1.772 11 residues pruned to eliminate duplicates Z: 10 11.861 1.994 0.653 0.304 0.889 0.556 CA 1.679 10 residues pruned to eliminate duplicates Z: 22 12.109 1.786 0.617 0.525 0.857 0.667 CB 1.042 22 residues pruned to eliminate duplicates Z: 44 32.824 2.069 0.779 0.424 0.977 0.651 CB 1.506 44 residues pruned to eliminate duplicates Z: 11 20.279 2.117 1.031 0.635 0.800 0.700 CB 1.643 11 residues pruned to eliminate duplicates Z: 31 35.673 2.296 0.992 0.398 0.900 0.667 CA 1.761 32 residues pruned to eliminate duplicates Z: 16 18.527 2.015 1.129 0.457 0.867 0.600 CB 1.345 16 residues pruned to eliminate duplicates Z: 12 12.459 1.922 0.777 0.436 0.909 0.727 CB 1.293 12 residues pruned to eliminate duplicates Z: 30 28.815 2.086 0.733 0.454 1.000 0.586 CB 1.552 30 residues pruned to eliminate duplicates Z: 7 18.297 2.056 0.950 0.714 1.000 0.667 CA 1.534 7 residues pruned to eliminate duplicates Z: 34 32.378 2.157 0.808 0.464 0.909 0.606 CA 1.650 34 residues pruned to eliminate duplicates Z: 6 17.247 2.045 0.906 0.826 1.000 1.000 CA 1.493 6 residues pruned to eliminate duplicates Z: 38 32.567 2.176 0.756 0.435 0.919 0.595 CB 1.632 38 residues pruned to eliminate duplicates Z: 45 32.284 2.046 0.647 0.463 0.977 0.705 CB 1.534 45 residues pruned to eliminate duplicates Z: 23 21.079 2.132 1.218 0.439 0.682 0.500 CB 1.484 23 residues pruned to eliminate duplicates Z: 22 10.933 1.772 0.305 0.501 0.905 0.667 CB 1.139 21 residues pruned to eliminate duplicates Z: 28 26.639 2.183 0.708 0.385 0.926 0.519 CB 1.678 28 residues pruned to eliminate duplicates Z: 37 24.815 2.054 0.797 0.462 0.833 0.556 CB 1.398 37 residues pruned to eliminate duplicates Z: 24 25.486 2.122 0.803 0.527 0.913 0.696 CB 1.481 25 residues pruned to eliminate duplicates Z: 8 30.194 2.232 1.614 0.667 0.857 0.857 N 1.955 8 residues pruned to eliminate duplicates Z: 22 10.293 1.800 0.403 0.517 0.857 0.619 CB 1.020 22 residues pruned to eliminate duplicates Z: 13 15.708 1.855 0.869 0.541 0.833 0.667 CA 1.509 13 residues pruned to eliminate duplicates Z: 21 12.717 1.820 0.422 0.575 0.900 0.800 CB 1.136 21 residues pruned to eliminate duplicates Z: 17 13.646 1.715 0.802 0.526 0.875 0.500 CB 1.230 17 residues pruned to eliminate duplicates Z: 22 25.288 2.128 0.763 0.575 0.857 0.667 CB 1.596 22 residues pruned to eliminate duplicates Z: 34 20.589 1.930 0.754 0.361 0.909 0.606 CB 1.353 10 residues pruned to eliminate duplicates Z: 9 15.859 1.863 0.980 0.573 0.875 0.750 CB 1.619 9 residues pruned to eliminate duplicates Z: 8 6.391 1.722 0.509 0.586 0.571 0.429 CB 1.499 Z: 27 9.873 1.646 0.498 0.268 0.846 0.577 CB 1.209 22 residues pruned to eliminate duplicates Z: 12 6.524 1.779 0.540 0.308 0.636 0.364 C 1.397 12 residues pruned to eliminate duplicates Z: 33 27.378 2.044 0.711 0.433 1.000 0.688 CB 1.483 31 residues pruned to eliminate duplicates Z: 10 15.225 1.968 0.873 0.563 0.778 0.667 CB 1.664 10 residues pruned to eliminate duplicates Z: 48 39.054 2.126 1.042 0.497 0.915 0.638 CB 1.438 48 residues pruned to eliminate duplicates Z: 18 9.997 1.618 0.721 0.401 0.824 0.471 CB 1.174 18 residues pruned to eliminate duplicates Z: 32 28.588 2.071 0.724 0.457 1.000 0.484 CB 1.503 33 residues pruned to eliminate duplicates Z: 14 11.377 1.830 0.421 0.561 0.923 0.615 CB 1.238 14 residues pruned to eliminate duplicates Z: 21 52.142 2.451 1.524 0.505 0.900 0.700 CB 2.084 21 residues pruned to eliminate duplicates Z: 33 26.907 2.051 0.758 0.411 0.969 0.594 CB 1.496 33 residues pruned to eliminate duplicates Z: 33 41.505 2.342 0.932 0.434 0.969 0.656 CA 1.792 33 residues pruned to eliminate duplicates Z: 13 29.228 1.997 1.219 0.661 1.000 0.750 CA 1.641 13 residues pruned to eliminate duplicates Z: 7 16.990 1.983 1.035 0.820 1.000 0.667 CA 1.302 7 residues pruned to eliminate duplicates Z: 9 22.342 2.160 0.988 0.658 0.875 0.875 C 1.815 9 residues pruned to eliminate duplicates Z: 7 5.330 1.841 0.749 0.249 0.667 0.500 CB 1.353 7 residues pruned to eliminate duplicates Z: 12 25.081 2.082 1.450 0.575 0.909 0.636 C 1.517 12 residues pruned to eliminate duplicates Z: 10 23.102 2.043 1.476 0.636 0.889 0.778 CA 1.508 10 residues pruned to eliminate duplicates Z: 18 12.828 1.796 0.851 0.415 0.824 0.588 CB 1.243 18 residues pruned to eliminate duplicates Z: 26 25.397 2.195 0.784 0.344 0.920 0.560 CB 1.671 26 residues pruned to eliminate duplicates Z: 30 34.352 2.274 0.865 0.433 0.931 0.586 CB 1.732 30 residues pruned to eliminate duplicates Z: 8 6.634 1.719 0.222 0.401 1.000 0.429 N 1.325 8 residues pruned to eliminate duplicates Z: 6 3.272 1.647 0.062 0.510 1.000 0.400 CB 0.828 Z: 23 25.885 2.137 0.865 0.435 0.955 0.591 CA 1.551 23 residues pruned to eliminate duplicates Z: 9 8.790 1.798 0.298 0.483 1.000 0.625 CB 1.356 9 residues pruned to eliminate duplicates Z: 15 26.762 2.358 1.017 0.530 0.786 0.643 CB 1.857 15 residues pruned to eliminate duplicates Z: 21 18.414 1.912 0.591 0.534 0.900 0.650 CB 1.454 21 residues pruned to eliminate duplicates Z: 13 16.973 2.078 0.699 0.517 1.000 0.750 CB 1.364 13 residues pruned to eliminate duplicates Z: 10 4.009 1.681 -0.034 0.359 0.778 0.556 N 1.233 Z: 13 16.067 2.108 0.681 0.531 0.833 0.500 CB 1.524 13 residues pruned to eliminate duplicates Z: 26 26.288 2.054 0.898 0.526 0.840 0.640 CB 1.564 26 residues pruned to eliminate duplicates Z: 25 24.944 2.018 0.719 0.517 0.958 0.667 CB 1.507 25 residues pruned to eliminate duplicates Z: 8 4.491 1.620 -0.020 0.551 0.857 0.429 CB 1.186 Z: 8 21.806 2.255 0.675 0.641 1.000 1.000 CA 1.914 8 residues pruned to eliminate duplicates Z: 7 6.563 1.641 0.178 0.745 0.833 0.333 CA 1.335 7 residues pruned to eliminate duplicates Z: 6 2.387 1.647 -0.036 0.476 0.600 0.400 N 1.149 Z: 6 11.922 1.745 0.658 0.806 1.000 0.600 C 1.411 Z: 49 41.391 2.079 1.164 0.503 0.917 0.604 CB 1.444 25 residues pruned to eliminate duplicates Z: 17 13.594 1.884 0.722 0.337 0.875 0.562 CB 1.430 17 residues pruned to eliminate duplicates Z: 13 18.257 2.200 0.776 0.440 1.000 0.833 CA 1.436 13 residues pruned to eliminate duplicates Z: 32 44.556 2.408 0.961 0.448 0.968 0.613 CA 1.848 32 residues pruned to eliminate duplicates Z: 22 11.597 1.812 0.495 0.553 0.857 0.571 CB 1.034 22 residues pruned to eliminate duplicates Z: 21 12.685 1.839 0.365 0.567 0.900 0.700 CB 1.177 23 residues pruned to eliminate duplicates Z: 9 13.253 2.108 0.839 0.341 0.875 0.500 CB 1.643 9 residues pruned to eliminate duplicates Z: 30 24.057 2.011 0.572 0.449 0.966 0.655 CB 1.543 30 residues pruned to eliminate duplicates Z: 8 3.737 1.645 0.278 0.629 0.714 0.714 CB 0.833 Z: 8 7.002 1.702 0.695 0.476 0.857 0.571 CA 1.097 8 residues pruned to eliminate duplicates Z: 7 2.643 1.649 0.155 0.354 0.667 0.667 CB 0.995 7 residues pruned to eliminate duplicates Z: 8 7.113 1.943 0.950 0.295 0.714 0.286 CB 1.248 13 residues pruned to eliminate duplicates Z: 41 28.707 2.044 0.713 0.410 0.950 0.725 CB 1.501 41 residues pruned to eliminate duplicates Z: 10 3.185 1.534 0.673 0.594 0.778 0.667 CB 0.486 10 residues pruned to eliminate duplicates Z: 31 24.814 2.086 0.634 0.388 1.000 0.733 CB 1.496 32 residues pruned to eliminate duplicates Z: 27 38.508 2.352 0.864 0.508 0.962 0.692 CB 1.777 27 residues pruned to eliminate duplicates Z: 38 25.698 1.987 0.669 0.455 0.919 0.649 CB 1.450 38 residues pruned to eliminate duplicates Z: 21 24.116 2.153 1.016 0.481 0.850 0.700 CB 1.490 21 residues pruned to eliminate duplicates Z: 18 11.990 1.849 0.552 0.501 0.824 0.647 CB 1.230 18 residues pruned to eliminate duplicates Z: 11 11.684 1.753 1.010 0.488 0.800 0.600 CB 1.327 11 residues pruned to eliminate duplicates Z: 8 9.437 1.764 0.717 0.585 1.000 0.571 CB 1.085 8 residues pruned to eliminate duplicates Z: 6 4.976 1.645 0.117 0.865 1.000 1.000 CB 0.887 Z: 8 3.506 1.506 0.347 0.155 0.857 0.286 CB 1.162 8 residues pruned to eliminate duplicates 168 residues left after pruning, divided into chains as follows: A: 32 B: 30 C: 29 D: 26 E: 32 F: 19 CC for partial structure against native data = 37.32 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.476, Connect. = 0.789 for dens.mod. cycle 1 = 0.300, Contrast = 0.546, Connect. = 0.811 for dens.mod. cycle 2 = 0.300, Contrast = 0.644, Connect. = 0.835 for dens.mod. cycle 3 = 0.300, Contrast = 0.651, Connect. = 0.838 for dens.mod. cycle 4 = 0.300, Contrast = 0.660, Connect. = 0.839 for dens.mod. cycle 5 = 0.300, Contrast = 0.665, Connect. = 0.841 for dens.mod. cycle 6 = 0.300, Contrast = 0.670, Connect. = 0.842 for dens.mod. cycle 7 = 0.300, Contrast = 0.673, Connect. = 0.843 for dens.mod. cycle 8 = 0.300, Contrast = 0.675, Connect. = 0.843 for dens.mod. cycle 9 = 0.300, Contrast = 0.677, Connect. = 0.844 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1164 peaks > 0.5 sigma used to seed fragment search Space for about 236 unique residues taking solvent into account 238 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 17.344 2.112 1.116 0.449 0.818 0.364 CA 1.506 B: 8 14.730 1.923 0.915 0.761 0.857 0.429 CA 1.399 C: 43 32.230 2.085 0.985 0.514 0.905 0.595 CB 1.309 D: 19 23.863 2.117 1.190 0.390 0.833 0.500 CB 1.636 12 residues pruned to eliminate duplicates E: 19 25.401 2.081 0.815 0.553 0.889 0.667 CA 1.693 F: 45 34.530 2.194 0.960 0.451 0.886 0.568 CB 1.436 43 residues pruned to eliminate duplicates G: 36 41.684 2.342 1.200 0.368 0.857 0.543 CB 1.838 18 residues pruned to eliminate duplicates H: 13 18.658 2.033 0.999 0.466 0.833 0.417 CB 1.646 12 residues pruned to eliminate duplicates I: 10 22.965 2.278 1.117 0.550 0.889 0.556 CA 1.702 13 residues pruned to eliminate duplicates J: 19 34.655 2.334 1.057 0.477 0.889 0.611 CA 1.960 19 residues pruned to eliminate duplicates K: 22 27.996 2.213 0.915 0.551 0.905 0.667 CB 1.516 24 residues pruned to eliminate duplicates L: 9 17.318 2.174 1.126 0.546 0.750 0.625 CA 1.689 9 residues pruned to eliminate duplicates M: 7 17.946 2.075 0.753 0.724 1.000 0.667 CA 1.646 7 residues pruned to eliminate duplicates N: 12 10.969 2.025 0.812 0.377 0.636 0.364 CB 1.614 12 residues pruned to eliminate duplicates O: 14 10.510 1.915 0.441 0.407 0.846 0.615 CB 1.377 14 residues pruned to eliminate duplicates P: 42 31.842 2.089 0.642 0.422 0.976 0.634 CB 1.612 16 residues pruned to eliminate duplicates Q: 14 21.194 2.139 1.025 0.548 0.846 0.692 CB 1.530 14 residues pruned to eliminate duplicates R: 33 33.123 2.354 0.663 0.430 0.906 0.531 CA 1.775 33 residues pruned to eliminate duplicates S: 27 27.159 2.264 0.577 0.402 0.923 0.538 CB 1.792 36 residues pruned to eliminate duplicates T: 15 24.244 2.427 0.802 0.357 0.929 0.571 CB 1.861 15 residues pruned to eliminate duplicates U: 41 28.719 2.109 0.481 0.368 1.000 0.575 CB 1.675 41 residues pruned to eliminate duplicates V: 26 25.470 2.115 0.769 0.547 0.880 0.640 CB 1.479 24 residues pruned to eliminate duplicates W: 35 24.897 2.138 0.648 0.510 0.824 0.618 CB 1.457 36 residues pruned to eliminate duplicates X: 16 22.117 2.246 1.106 0.417 0.800 0.667 CB 1.646 16 residues pruned to eliminate duplicates Y: 10 17.766 2.004 1.018 0.553 0.889 0.667 C 1.565 Z: 11 15.311 1.991 1.068 0.492 0.800 0.500 CB 1.482 10 residues pruned to eliminate duplicates Z: 12 15.027 2.080 0.827 0.521 0.727 0.455 CA 1.605 12 residues pruned to eliminate duplicates Z: 32 43.214 2.462 0.874 0.411 0.968 0.581 CB 1.908 33 residues pruned to eliminate duplicates Z: 27 24.235 2.047 0.634 0.530 0.923 0.615 CB 1.494 27 residues pruned to eliminate duplicates Z: 45 39.215 2.198 1.020 0.511 0.886 0.682 CB 1.486 45 residues pruned to eliminate duplicates Z: 18 30.282 2.154 1.077 0.578 0.882 0.647 CB 1.726 29 residues pruned to eliminate duplicates Z: 43 27.183 2.050 0.506 0.390 0.952 0.690 CB 1.603 43 residues pruned to eliminate duplicates Z: 25 24.152 2.219 0.679 0.549 0.875 0.625 CB 1.442 25 residues pruned to eliminate duplicates Z: 11 17.537 2.170 1.260 0.434 0.800 0.700 CB 1.514 Z: 10 8.549 1.802 0.682 0.451 0.778 0.444 CB 1.271 7 residues pruned to eliminate duplicates Z: 47 37.103 2.165 0.969 0.480 0.891 0.652 CB 1.469 47 residues pruned to eliminate duplicates Z: 11 21.776 2.011 0.857 0.702 0.900 0.800 CA 1.703 11 residues pruned to eliminate duplicates Z: 32 44.034 2.440 0.924 0.456 0.935 0.742 CB 1.883 32 residues pruned to eliminate duplicates Z: 20 33.009 2.296 1.054 0.493 0.842 0.579 CA 1.920 20 residues pruned to eliminate duplicates Z: 42 30.137 2.121 0.555 0.403 0.976 0.707 CB 1.619 42 residues pruned to eliminate duplicates Z: 7 13.607 1.996 1.303 0.513 0.833 0.667 CA 1.432 7 residues pruned to eliminate duplicates Z: 29 39.365 2.373 1.302 0.430 0.821 0.607 CB 1.782 29 residues pruned to eliminate duplicates Z: 7 11.923 2.012 0.343 0.659 1.000 0.500 CA 1.555 Z: 46 35.840 2.173 0.958 0.482 0.889 0.622 CB 1.439 46 residues pruned to eliminate duplicates Z: 19 24.131 2.055 0.940 0.486 0.833 0.500 C 1.737 11 residues pruned to eliminate duplicates Z: 33 34.106 2.254 0.934 0.434 0.906 0.625 CB 1.635 16 residues pruned to eliminate duplicates Z: 11 25.264 2.163 1.625 0.563 0.800 0.800 CA 1.654 11 residues pruned to eliminate duplicates Z: 31 37.161 2.296 1.252 0.426 0.833 0.600 CB 1.700 31 residues pruned to eliminate duplicates Z: 19 28.068 2.105 1.276 0.448 0.889 0.722 CB 1.638 30 residues pruned to eliminate duplicates Z: 26 18.141 2.007 0.785 0.435 0.880 0.520 CB 1.231 Z: 45 28.020 2.056 0.522 0.422 0.909 0.545 CB 1.609 45 residues pruned to eliminate duplicates Z: 8 5.242 1.833 0.581 0.396 0.714 0.571 CB 1.068 8 residues pruned to eliminate duplicates Z: 12 16.163 2.137 1.252 0.430 0.636 0.455 CA 1.712 12 residues pruned to eliminate duplicates Z: 33 32.035 2.313 0.623 0.416 0.969 0.656 CB 1.700 33 residues pruned to eliminate duplicates Z: 43 33.839 2.199 0.922 0.549 0.857 0.619 CB 1.374 43 residues pruned to eliminate duplicates Z: 22 9.951 1.643 0.522 0.538 0.857 0.714 CB 0.976 21 residues pruned to eliminate duplicates Z: 25 25.572 2.180 0.775 0.589 0.875 0.667 CB 1.416 25 residues pruned to eliminate duplicates Z: 8 10.393 1.987 0.641 0.526 0.857 0.571 CA 1.370 8 residues pruned to eliminate duplicates Z: 11 16.584 2.108 1.174 0.433 0.900 0.700 CB 1.362 11 residues pruned to eliminate duplicates Z: 32 34.791 2.265 0.855 0.463 0.903 0.581 CA 1.710 29 residues pruned to eliminate duplicates Z: 32 43.363 2.424 0.958 0.431 0.968 0.613 CA 1.821 25 residues pruned to eliminate duplicates Z: 9 17.869 2.223 0.840 0.584 0.875 0.500 CA 1.628 9 residues pruned to eliminate duplicates Z: 9 18.525 2.101 1.054 0.578 0.875 0.750 CB 1.609 9 residues pruned to eliminate duplicates Z: 6 4.207 1.538 0.589 0.522 0.800 0.600 CB 0.941 5 residues pruned to eliminate duplicates Z: 7 9.489 1.759 0.358 0.714 1.000 0.667 C 1.337 7 residues pruned to eliminate duplicates Z: 23 24.824 2.133 0.593 0.525 0.955 0.682 CB 1.592 23 residues pruned to eliminate duplicates Z: 23 26.289 2.278 0.640 0.581 0.909 0.727 CB 1.527 23 residues pruned to eliminate duplicates Z: 42 24.122 2.105 0.380 0.357 0.951 0.634 CB 1.591 42 residues pruned to eliminate duplicates Z: 10 12.155 1.831 0.889 0.374 0.889 0.333 CA 1.508 10 residues pruned to eliminate duplicates Z: 11 18.295 1.941 0.630 0.601 1.000 0.600 CA 1.661 11 residues pruned to eliminate duplicates Z: 45 31.543 2.088 0.548 0.416 0.977 0.682 CB 1.645 46 residues pruned to eliminate duplicates Z: 24 28.787 2.198 0.928 0.510 0.783 0.652 CB 1.792 24 residues pruned to eliminate duplicates Z: 29 20.489 2.044 0.441 0.419 0.929 0.679 CB 1.541 29 residues pruned to eliminate duplicates Z: 17 7.644 1.585 0.616 0.509 0.875 0.688 CB 0.845 17 residues pruned to eliminate duplicates Z: 7 10.461 1.743 0.413 0.732 1.000 0.667 C 1.407 7 residues pruned to eliminate duplicates Z: 22 19.441 1.834 0.796 0.453 0.952 0.571 CA 1.420 22 residues pruned to eliminate duplicates Z: 29 35.191 2.304 0.757 0.480 0.964 0.643 CA 1.738 29 residues pruned to eliminate duplicates Z: 31 46.446 2.319 1.344 0.538 0.867 0.733 CB 1.735 31 residues pruned to eliminate duplicates Z: 6 6.319 2.074 0.189 0.626 0.800 0.600 CA 1.272 6 residues pruned to eliminate duplicates Z: 21 24.511 2.046 0.857 0.510 0.850 0.700 CB 1.679 11 residues pruned to eliminate duplicates Z: 33 30.673 2.193 0.818 0.457 0.875 0.594 CB 1.625 33 residues pruned to eliminate duplicates Z: 44 42.870 2.281 1.019 0.534 0.837 0.558 CB 1.640 44 residues pruned to eliminate duplicates Z: 49 33.220 2.109 0.864 0.460 0.875 0.646 CB 1.453 49 residues pruned to eliminate duplicates Z: 7 16.019 2.085 0.755 0.829 1.000 1.000 CA 1.345 7 residues pruned to eliminate duplicates Z: 34 28.647 2.186 0.691 0.423 0.879 0.576 CB 1.663 34 residues pruned to eliminate duplicates Z: 9 14.685 1.883 0.769 0.669 1.000 0.625 CB 1.334 9 residues pruned to eliminate duplicates Z: 34 35.122 2.310 0.757 0.454 0.939 0.636 CB 1.682 34 residues pruned to eliminate duplicates Z: 34 24.257 2.096 0.385 0.394 1.000 0.727 CB 1.627 34 residues pruned to eliminate duplicates Z: 46 40.522 2.186 1.056 0.515 0.911 0.667 CB 1.453 46 residues pruned to eliminate duplicates Z: 10 7.349 1.682 0.490 0.452 0.778 0.444 CB 1.320 10 residues pruned to eliminate duplicates Z: 7 2.459 1.753 -0.341 0.280 0.833 0.333 CB 1.336 Z: 6 4.220 1.555 0.619 0.555 0.800 0.600 CB 0.888 Z: 25 25.393 2.201 0.750 0.531 0.875 0.792 CB 1.492 25 residues pruned to eliminate duplicates Z: 34 23.307 2.082 0.387 0.419 0.970 0.697 CB 1.577 34 residues pruned to eliminate duplicates Z: 24 25.973 2.018 0.626 0.525 1.000 0.783 CB 1.611 24 residues pruned to eliminate duplicates Z: 22 17.445 1.976 0.398 0.411 0.952 0.571 CB 1.587 22 residues pruned to eliminate duplicates Z: 8 12.777 1.914 0.373 0.807 1.000 0.571 CA 1.407 8 residues pruned to eliminate duplicates Z: 27 25.365 2.105 0.864 0.490 0.846 0.577 CB 1.513 27 residues pruned to eliminate duplicates Z: 27 24.741 2.250 0.502 0.403 0.885 0.538 CB 1.796 33 residues pruned to eliminate duplicates Z: 32 40.424 2.231 1.111 0.518 0.871 0.645 CB 1.738 32 residues pruned to eliminate duplicates Z: 9 15.778 1.823 1.292 0.596 0.875 0.750 CA 1.391 9 residues pruned to eliminate duplicates Z: 35 19.202 2.050 0.565 0.466 0.853 0.500 CB 1.246 35 residues pruned to eliminate duplicates Z: 34 24.187 2.102 0.406 0.390 1.000 0.636 CB 1.601 34 residues pruned to eliminate duplicates 6 0.709 1.712 -0.170 0.401 0.600 0.400 CB 0.413 ? Z: 10 7.611 2.055 -0.058 0.351 0.889 0.556 CB 1.732 10 residues pruned to eliminate duplicates Z: 8 14.248 2.026 0.809 0.624 0.857 0.857 CB 1.525 9 residues pruned to eliminate duplicates Z: 6 6.109 1.629 0.238 0.594 1.000 0.600 CB 1.238 Z: 8 2.318 1.426 0.359 0.230 0.714 0.429 N 0.867 Z: 20 22.256 2.246 0.864 0.471 0.737 0.474 CB 1.704 20 residues pruned to eliminate duplicates Z: 6 5.258 1.596 0.390 0.632 0.800 0.800 CB 1.170 6 residues pruned to eliminate duplicates Z: 22 23.097 2.283 0.565 0.455 0.810 0.524 CB 1.825 22 residues pruned to eliminate duplicates Z: 45 32.204 2.083 0.489 0.470 1.000 0.682 CB 1.614 45 residues pruned to eliminate duplicates Z: 10 16.884 2.008 0.942 0.657 0.889 0.667 CA 1.403 17 residues pruned to eliminate duplicates Z: 43 33.214 2.131 0.667 0.443 0.952 0.643 CB 1.607 43 residues pruned to eliminate duplicates Z: 35 31.341 2.194 0.704 0.415 0.912 0.588 CA 1.722 35 residues pruned to eliminate duplicates Z: 15 26.209 2.311 0.859 0.538 0.857 0.643 CB 1.834 15 residues pruned to eliminate duplicates Z: 20 8.903 1.699 0.425 0.561 0.842 0.684 CB 0.944 20 residues pruned to eliminate duplicates Z: 18 16.426 2.122 0.322 0.392 1.000 0.824 CB 1.592 18 residues pruned to eliminate duplicates Z: 11 30.751 2.194 1.470 0.659 1.000 0.700 CA 1.548 11 residues pruned to eliminate duplicates Z: 33 35.514 2.334 0.897 0.400 0.875 0.656 CB 1.802 33 residues pruned to eliminate duplicates Z: 45 26.702 2.043 0.605 0.401 0.932 0.545 CB 1.462 45 residues pruned to eliminate duplicates Z: 6 7.588 1.660 0.687 0.652 0.800 0.800 CB 1.315 Z: 23 41.091 2.269 1.245 0.560 0.864 0.727 CB 1.878 23 residues pruned to eliminate duplicates Z: 7 4.698 1.591 0.667 0.510 0.833 0.667 CB 0.859 Z: 49 38.255 2.261 0.717 0.468 0.917 0.604 CB 1.604 49 residues pruned to eliminate duplicates Z: 6 9.326 1.654 0.634 0.763 1.000 0.600 C 1.221 6 residues pruned to eliminate duplicates Z: 38 24.769 2.012 0.443 0.417 1.000 0.622 CB 1.530 38 residues pruned to eliminate duplicates Z: 12 7.088 1.654 0.382 0.481 0.818 0.455 CB 1.165 6 residues pruned to eliminate duplicates Z: 67 43.883 2.117 1.054 0.488 0.879 0.652 CB 1.431 67 residues pruned to eliminate duplicates Z: 23 23.685 2.003 0.792 0.432 0.909 0.636 N 1.661 23 residues pruned to eliminate duplicates Z: 35 31.881 2.195 0.806 0.409 0.882 0.559 CB 1.721 40 residues pruned to eliminate duplicates Z: 21 36.331 2.273 1.023 0.552 0.900 0.600 CA 1.866 21 residues pruned to eliminate duplicates Z: 21 16.281 2.007 0.303 0.406 0.950 0.500 CB 1.617 21 residues pruned to eliminate duplicates Z: 6 3.066 1.672 0.104 0.433 0.800 0.400 CB 0.995 Z: 27 18.041 1.985 0.759 0.473 0.846 0.731 CB 1.231 28 residues pruned to eliminate duplicates Z: 9 19.552 2.203 0.852 0.411 1.000 0.625 CA 1.861 9 residues pruned to eliminate duplicates Z: 22 27.892 2.332 0.784 0.493 0.857 0.619 CA 1.718 22 residues pruned to eliminate duplicates Z: 45 32.212 2.038 0.563 0.452 1.000 0.568 CB 1.601 45 residues pruned to eliminate duplicates Z: 7 5.336 1.557 0.393 0.430 1.000 0.667 CB 1.081 Z: 6 12.795 2.024 0.538 0.697 1.000 0.800 CA 1.535 6 residues pruned to eliminate duplicates Z: 15 19.549 2.061 1.043 0.527 0.857 0.714 CB 1.410 15 residues pruned to eliminate duplicates Z: 35 41.511 2.300 0.881 0.481 0.941 0.735 CA 1.783 35 residues pruned to eliminate duplicates Z: 6 4.915 1.373 0.578 0.751 1.000 0.800 CB 0.811 Z: 23 29.735 2.395 0.722 0.420 0.909 0.591 CB 1.839 23 residues pruned to eliminate duplicates Z: 16 12.836 2.093 0.764 0.333 0.800 0.467 CB 1.348 16 residues pruned to eliminate duplicates Z: 11 4.862 1.527 -0.055 0.401 0.900 0.500 C 1.315 Z: 16 20.284 1.975 0.851 0.489 0.867 0.667 CA 1.671 16 residues pruned to eliminate duplicates Z: 9 6.844 1.882 0.845 0.305 0.625 0.500 N 1.384 9 residues pruned to eliminate duplicates Z: 26 11.761 1.653 0.598 0.490 0.840 0.680 CB 1.070 25 residues pruned to eliminate duplicates Z: 28 49.105 2.431 1.246 0.517 0.889 0.704 CB 1.914 28 residues pruned to eliminate duplicates Z: 6 4.631 1.707 -0.204 0.679 1.000 0.800 N 1.293 Z: 26 25.418 2.177 1.107 0.390 0.800 0.520 CB 1.556 26 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.626 2.022 0.376 0.226 0.800 0.400 C 1.557 Z: 6 10.855 1.989 0.770 0.343 1.000 0.800 CA 1.636 6 residues pruned to eliminate duplicates Z: 6 6.514 1.988 0.492 0.326 1.000 0.200 CA 1.189 4 residues pruned to eliminate duplicates Z: 7 5.245 1.757 0.515 0.483 0.833 0.833 CA 0.982 5 residues pruned to eliminate duplicates Z: 9 14.198 2.150 0.424 0.506 1.000 0.625 CA 1.630 9 residues pruned to eliminate duplicates Z: 32 40.554 2.461 0.808 0.390 0.968 0.581 CA 1.900 42 residues pruned to eliminate duplicates Z: 34 31.743 2.298 0.716 0.360 0.939 0.697 CA 1.734 34 residues pruned to eliminate duplicates Z: 33 31.475 2.268 0.682 0.423 0.938 0.562 CB 1.686 33 residues pruned to eliminate duplicates Z: 34 34.011 2.324 0.810 0.391 0.879 0.667 CB 1.796 34 residues pruned to eliminate duplicates Z: 33 40.382 2.354 0.956 0.418 0.938 0.625 CA 1.802 33 residues pruned to eliminate duplicates Z: 22 30.838 2.441 0.762 0.404 0.905 0.619 CA 1.913 22 residues pruned to eliminate duplicates Z: 33 42.684 2.398 0.872 0.436 0.969 0.625 CA 1.854 33 residues pruned to eliminate duplicates Z: 32 41.135 2.449 0.825 0.410 0.968 0.677 CA 1.877 32 residues pruned to eliminate duplicates Z: 33 39.931 2.377 0.831 0.431 0.969 0.625 CA 1.798 33 residues pruned to eliminate duplicates Z: 28 40.785 2.470 0.808 0.490 0.926 0.778 CA 1.917 28 residues pruned to eliminate duplicates Z: 33 37.975 2.389 0.787 0.388 0.969 0.625 CA 1.829 33 residues pruned to eliminate duplicates Z: 33 35.869 2.251 0.819 0.468 0.938 0.625 CB 1.707 33 residues pruned to eliminate duplicates Z: 33 40.702 2.363 0.887 0.447 0.938 0.656 CA 1.816 33 residues pruned to eliminate duplicates Z: 16 20.108 2.172 0.886 0.459 0.867 0.600 CB 1.525 16 residues pruned to eliminate duplicates Z: 33 38.561 2.397 0.888 0.427 0.906 0.688 CB 1.793 33 residues pruned to eliminate duplicates Z: 33 40.326 2.354 0.899 0.434 0.969 0.625 CB 1.762 33 residues pruned to eliminate duplicates Z: 33 42.363 2.433 0.911 0.421 0.938 0.719 CB 1.865 33 residues pruned to eliminate duplicates Z: 32 44.519 2.465 0.884 0.439 0.968 0.581 CA 1.895 32 residues pruned to eliminate duplicates Z: 33 40.302 2.390 0.880 0.451 0.906 0.719 CB 1.840 33 residues pruned to eliminate duplicates Z: 12 4.584 1.525 0.521 0.182 0.727 0.545 CA 1.202 Z: 7 9.654 1.941 1.125 0.413 0.833 0.500 CA 1.256 7 residues pruned to eliminate duplicates Z: 49 28.017 2.017 0.830 0.440 0.896 0.521 CB 1.301 49 residues pruned to eliminate duplicates Z: 30 40.629 2.334 1.215 0.460 0.862 0.621 CB 1.762 30 residues pruned to eliminate duplicates Z: 48 29.779 2.129 0.776 0.428 0.872 0.468 CB 1.418 48 residues pruned to eliminate duplicates Z: 43 38.031 2.251 1.012 0.492 0.881 0.643 CB 1.482 43 residues pruned to eliminate duplicates Z: 31 31.017 2.266 1.093 0.396 0.833 0.633 CB 1.599 31 residues pruned to eliminate duplicates Z: 34 32.956 2.228 1.129 0.439 0.788 0.515 CB 1.636 34 residues pruned to eliminate duplicates Z: 31 40.479 2.280 1.266 0.513 0.867 0.600 CB 1.629 31 residues pruned to eliminate duplicates Z: 28 47.953 2.389 1.429 0.484 0.852 0.704 CB 1.897 28 residues pruned to eliminate duplicates Z: 26 35.933 2.177 1.021 0.546 0.920 0.600 CA 1.697 26 residues pruned to eliminate duplicates Z: 44 45.329 2.303 1.187 0.434 0.837 0.442 CB 1.755 44 residues pruned to eliminate duplicates Z: 41 39.661 2.295 0.934 0.524 0.900 0.625 CB 1.533 41 residues pruned to eliminate duplicates Z: 11 2.274 1.597 0.422 0.071 0.600 0.400 CB 0.926 11 residues pruned to eliminate duplicates Z: 48 31.162 2.141 0.900 0.439 0.851 0.574 CB 1.398 48 residues pruned to eliminate duplicates Z: 49 33.137 2.111 0.892 0.455 0.917 0.667 CB 1.369 49 residues pruned to eliminate duplicates Z: 31 35.769 2.307 1.212 0.444 0.833 0.567 CB 1.627 31 residues pruned to eliminate duplicates Z: 19 12.890 1.899 0.675 0.471 0.778 0.611 CB 1.264 19 residues pruned to eliminate duplicates Z: 45 40.243 2.219 1.029 0.493 0.909 0.682 CB 1.493 45 residues pruned to eliminate duplicates Z: 44 38.877 2.211 1.043 0.523 0.884 0.674 CB 1.452 44 residues pruned to eliminate duplicates Z: 47 38.620 2.176 1.010 0.488 0.913 0.652 CB 1.443 47 residues pruned to eliminate duplicates Z: 23 24.940 2.218 0.745 0.501 0.864 0.682 CB 1.589 23 residues pruned to eliminate duplicates Z: 24 28.293 2.248 0.796 0.557 0.913 0.652 CB 1.515 24 residues pruned to eliminate duplicates Z: 47 35.698 2.172 0.925 0.474 0.870 0.630 CB 1.488 47 residues pruned to eliminate duplicates Z: 28 25.865 2.135 0.741 0.547 0.889 0.593 CB 1.439 28 residues pruned to eliminate duplicates Z: 24 28.616 2.218 0.938 0.526 0.913 0.652 CB 1.482 24 residues pruned to eliminate duplicates Z: 19 18.690 2.112 0.658 0.536 0.944 0.500 CB 1.286 19 residues pruned to eliminate duplicates Z: 22 19.155 2.180 0.632 0.553 0.810 0.619 CB 1.378 22 residues pruned to eliminate duplicates Z: 24 25.623 2.216 0.730 0.522 0.870 0.565 CB 1.568 24 residues pruned to eliminate duplicates Z: 28 30.764 2.212 0.946 0.484 0.889 0.593 CB 1.572 28 residues pruned to eliminate duplicates Z: 25 26.183 2.191 0.829 0.501 0.917 0.667 CB 1.453 25 residues pruned to eliminate duplicates Z: 29 29.919 2.274 0.728 0.487 0.893 0.607 CB 1.633 29 residues pruned to eliminate duplicates Z: 27 23.051 2.157 0.818 0.511 0.808 0.615 CB 1.412 27 residues pruned to eliminate duplicates Z: 21 26.746 2.133 0.990 0.528 0.850 0.450 CB 1.612 21 residues pruned to eliminate duplicates Z: 9 31.056 2.369 1.626 0.659 0.875 0.750 CB 1.741 9 residues pruned to eliminate duplicates Z: 19 34.181 2.372 1.156 0.487 0.833 0.500 CA 1.916 19 residues pruned to eliminate duplicates Z: 15 29.282 2.291 1.149 0.562 0.857 0.714 CB 1.746 15 residues pruned to eliminate duplicates Z: 18 31.786 2.214 1.253 0.480 0.941 0.706 CB 1.675 18 residues pruned to eliminate duplicates Z: 9 26.249 2.423 1.589 0.601 0.750 0.750 CA 1.792 9 residues pruned to eliminate duplicates Z: 18 29.957 2.265 1.183 0.485 0.765 0.588 CB 1.952 18 residues pruned to eliminate duplicates Z: 20 34.434 2.322 1.176 0.503 0.842 0.579 CB 1.851 20 residues pruned to eliminate duplicates Z: 20 30.699 2.274 1.160 0.492 0.789 0.579 CB 1.831 20 residues pruned to eliminate duplicates Z: 7 22.975 2.274 1.202 0.645 1.000 0.833 CA 1.636 7 residues pruned to eliminate duplicates Z: 11 20.172 2.191 0.891 0.527 0.900 0.500 CB 1.667 11 residues pruned to eliminate duplicates Z: 17 30.335 2.318 1.087 0.519 0.750 0.625 CA 2.051 17 residues pruned to eliminate duplicates Z: 11 16.327 2.121 0.691 0.437 0.900 0.700 CA 1.707 11 residues pruned to eliminate duplicates Z: 10 13.772 2.158 0.573 0.463 0.778 0.444 CB 1.806 10 residues pruned to eliminate duplicates Z: 12 18.986 2.102 0.808 0.544 0.818 0.636 CA 1.763 12 residues pruned to eliminate duplicates Z: 18 33.888 2.380 0.967 0.557 0.824 0.588 CA 2.016 18 residues pruned to eliminate duplicates Z: 21 32.977 2.312 1.259 0.521 0.750 0.550 CB 1.844 21 residues pruned to eliminate duplicates Z: 7 21.104 2.347 1.193 0.672 0.833 0.667 CB 1.714 19 residues pruned to eliminate duplicates Z: 6 5.078 1.444 0.542 0.395 1.000 0.400 CA 1.139 6 residues pruned to eliminate duplicates Z: 6 2.893 1.533 0.686 0.282 0.800 0.200 CA 0.801 6 residues pruned to eliminate duplicates Z: 21 11.996 1.717 0.629 0.561 0.950 0.700 CB 0.951 21 residues pruned to eliminate duplicates Z: 12 10.572 1.975 0.766 0.539 0.909 0.636 CB 0.968 13 residues pruned to eliminate duplicates Z: 6 3.374 1.518 0.410 0.285 0.800 0.800 CB 1.123 6 residues pruned to eliminate duplicates Z: 22 20.148 2.067 0.973 0.442 0.905 0.667 CB 1.265 22 residues pruned to eliminate duplicates Z: 27 18.655 1.992 0.855 0.405 0.885 0.577 CB 1.236 27 residues pruned to eliminate duplicates Z: 27 19.733 1.968 0.916 0.428 0.846 0.654 CB 1.306 27 residues pruned to eliminate duplicates Z: 20 17.746 2.109 0.855 0.429 0.842 0.579 CB 1.330 20 residues pruned to eliminate duplicates Z: 20 20.323 2.132 1.051 0.425 0.842 0.632 CB 1.368 20 residues pruned to eliminate duplicates Z: 10 17.644 2.214 1.120 0.425 0.889 0.667 CB 1.524 10 residues pruned to eliminate duplicates Z: 20 23.235 2.132 0.992 0.460 0.895 0.632 CB 1.462 20 residues pruned to eliminate duplicates Z: 27 21.317 1.985 1.007 0.460 0.885 0.654 CB 1.235 27 residues pruned to eliminate duplicates Z: 6 2.463 1.300 0.831 0.389 0.800 0.200 N 0.651 6 residues pruned to eliminate duplicates Z: 16 17.267 1.992 1.100 0.429 0.867 0.533 CB 1.324 16 residues pruned to eliminate duplicates Z: 27 19.162 2.000 1.019 0.419 0.846 0.615 CB 1.197 27 residues pruned to eliminate duplicates Z: 7 5.942 1.591 0.610 0.563 1.000 0.500 CB 0.891 7 residues pruned to eliminate duplicates Z: 6 3.624 1.656 0.745 0.331 1.000 0.200 CB 0.675 6 residues pruned to eliminate duplicates Z: 45 31.183 2.095 0.522 0.432 1.000 0.545 CB 1.583 45 residues pruned to eliminate duplicates Z: 42 30.581 2.090 0.582 0.415 0.976 0.659 CB 1.617 42 residues pruned to eliminate duplicates Z: 10 9.237 1.689 0.366 0.543 1.000 0.667 C 1.279 10 residues pruned to eliminate duplicates Z: 54 28.202 2.023 0.580 0.380 0.906 0.623 CB 1.520 54 residues pruned to eliminate duplicates Z: 45 29.614 2.069 0.565 0.410 0.955 0.636 CB 1.588 45 residues pruned to eliminate duplicates Z: 42 28.974 2.110 0.544 0.386 0.976 0.659 CB 1.607 42 residues pruned to eliminate duplicates Z: 47 30.659 2.131 0.471 0.383 0.957 0.630 CB 1.707 47 residues pruned to eliminate duplicates Z: 56 34.685 2.017 0.613 0.433 0.982 0.618 CB 1.570 56 residues pruned to eliminate duplicates Z: 45 30.917 2.102 0.517 0.415 0.977 0.636 CB 1.635 45 residues pruned to eliminate duplicates Z: 32 22.443 2.166 0.422 0.360 0.935 0.645 CB 1.627 32 residues pruned to eliminate duplicates Z: 43 25.840 2.085 0.402 0.361 0.976 0.619 CB 1.622 43 residues pruned to eliminate duplicates Z: 25 20.996 2.143 0.446 0.394 0.958 0.708 CB 1.613 25 residues pruned to eliminate duplicates Z: 46 34.580 2.068 0.647 0.445 1.000 0.644 CB 1.602 46 residues pruned to eliminate duplicates Z: 42 30.079 2.119 0.638 0.404 0.951 0.659 CB 1.573 42 residues pruned to eliminate duplicates Z: 46 27.784 2.038 0.510 0.410 0.956 0.644 CB 1.548 46 residues pruned to eliminate duplicates Z: 44 32.467 2.127 0.585 0.417 0.977 0.558 CB 1.640 44 residues pruned to eliminate duplicates Z: 45 29.666 2.101 0.557 0.420 0.932 0.545 CB 1.594 45 residues pruned to eliminate duplicates Z: 42 32.143 2.120 0.690 0.401 0.976 0.537 CB 1.594 42 residues pruned to eliminate duplicates Z: 43 33.400 2.141 0.531 0.469 1.000 0.738 CB 1.623 43 residues pruned to eliminate duplicates Z: 43 28.682 2.065 0.599 0.406 0.952 0.619 CB 1.553 43 residues pruned to eliminate duplicates Z: 44 30.301 2.061 0.580 0.435 0.977 0.698 CB 1.554 44 residues pruned to eliminate duplicates Z: 19 30.199 2.098 0.802 0.596 0.944 0.556 CB 1.819 19 residues pruned to eliminate duplicates Z: 11 16.378 2.007 0.553 0.505 0.900 0.600 N 1.838 11 residues pruned to eliminate duplicates Z: 11 19.093 1.992 0.673 0.573 1.000 0.700 CA 1.689 11 residues pruned to eliminate duplicates Z: 9 11.604 1.825 0.728 0.505 0.875 0.625 C 1.479 9 residues pruned to eliminate duplicates Z: 8 16.309 2.098 0.801 0.520 0.857 0.571 C 1.866 8 residues pruned to eliminate duplicates Z: 24 29.709 2.034 0.878 0.558 0.913 0.565 CB 1.679 24 residues pruned to eliminate duplicates Z: 17 26.892 2.103 0.770 0.595 0.938 0.625 C 1.758 17 residues pruned to eliminate duplicates Z: 20 36.432 2.090 1.083 0.678 0.947 0.789 C 1.720 20 residues pruned to eliminate duplicates Z: 52 37.042 2.115 0.606 0.464 0.980 0.627 CB 1.616 52 residues pruned to eliminate duplicates Z: 6 3.249 1.657 0.328 0.278 0.800 0.600 CB 1.061 6 residues pruned to eliminate duplicates Z: 13 20.685 2.164 1.102 0.504 0.750 0.667 CB 1.744 13 residues pruned to eliminate duplicates Z: 12 14.307 1.911 0.900 0.450 0.818 0.636 CB 1.529 12 residues pruned to eliminate duplicates Z: 20 26.230 2.057 1.077 0.565 0.842 0.632 CB 1.569 20 residues pruned to eliminate duplicates Z: 8 22.077 2.115 1.342 0.604 0.857 0.714 CA 1.780 8 residues pruned to eliminate duplicates 170 residues left after pruning, divided into chains as follows: A: 63 B: 29 C: 26 D: 52 CC for partial structure against native data = 39.20 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.479, Connect. = 0.790 for dens.mod. cycle 1 = 0.300, Contrast = 0.545, Connect. = 0.811 for dens.mod. cycle 2 = 0.300, Contrast = 0.644, Connect. = 0.835 for dens.mod. cycle 3 = 0.300, Contrast = 0.651, Connect. = 0.837 for dens.mod. cycle 4 = 0.300, Contrast = 0.660, Connect. = 0.839 for dens.mod. cycle 5 = 0.300, Contrast = 0.664, Connect. = 0.840 for dens.mod. cycle 6 = 0.300, Contrast = 0.669, Connect. = 0.841 for dens.mod. cycle 7 = 0.300, Contrast = 0.671, Connect. = 0.842 for dens.mod. cycle 8 = 0.300, Contrast = 0.674, Connect. = 0.843 for dens.mod. cycle 9 = 0.300, Contrast = 0.676, Connect. = 0.844 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1206 peaks > 0.5 sigma used to seed fragment search Space for about 236 unique residues taking solvent into account 250 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 21.037 2.174 1.214 0.526 0.889 0.778 CB 1.597 B: 31 45.677 2.359 1.177 0.527 0.867 0.633 CB 1.824 C: 35 33.734 2.225 0.981 0.417 0.853 0.529 CB 1.678 23 residues pruned to eliminate duplicates D: 18 21.069 2.058 0.798 0.452 0.824 0.529 CB 1.763 E: 14 20.350 2.006 1.372 0.429 0.846 0.769 CB 1.509 14 residues pruned to eliminate duplicates F: 9 16.654 1.963 0.563 0.822 0.875 0.625 CA 1.659 G: 9 9.942 1.914 0.938 0.422 0.750 0.500 CA 1.371 7 residues pruned to eliminate duplicates H: 56 42.954 2.246 1.010 0.495 0.855 0.509 CB 1.509 40 residues pruned to eliminate duplicates I: 46 35.285 2.209 0.784 0.492 0.911 0.644 CB 1.477 24 residues pruned to eliminate duplicates J: 8 11.059 1.912 0.554 0.741 0.857 0.571 CA 1.323 8 residues pruned to eliminate duplicates K: 30 27.671 2.273 0.750 0.445 0.828 0.483 CB 1.651 30 residues pruned to eliminate duplicates L: 21 25.343 1.958 0.823 0.541 0.900 0.550 CB 1.694 20 residues pruned to eliminate duplicates M: 20 33.266 2.291 1.088 0.541 0.842 0.579 CB 1.821 13 residues pruned to eliminate duplicates N: 33 37.611 2.368 0.779 0.396 0.969 0.562 CA 1.818 9 residues pruned to eliminate duplicates O: 45 35.462 2.256 0.534 0.416 0.932 0.545 CB 1.809 43 residues pruned to eliminate duplicates P: 44 30.150 2.104 0.507 0.393 1.000 0.512 CB 1.623 44 residues pruned to eliminate duplicates Q: 7 16.548 2.087 0.662 0.792 1.000 0.667 CA 1.508 7 residues pruned to eliminate duplicates R: 20 22.514 2.086 1.146 0.354 0.895 0.526 CB 1.509 20 residues pruned to eliminate duplicates S: 9 14.160 2.067 0.888 0.513 0.750 0.500 C 1.688 9 residues pruned to eliminate duplicates T: 35 34.197 2.218 0.784 0.471 0.912 0.618 CB 1.674 35 residues pruned to eliminate duplicates U: 14 12.293 2.141 0.537 0.346 0.692 0.538 CA 1.769 14 residues pruned to eliminate duplicates V: 16 21.164 2.213 0.967 0.487 0.733 0.467 C 1.733 16 residues pruned to eliminate duplicates W: 34 22.935 2.141 0.643 0.510 0.818 0.636 CB 1.373 34 residues pruned to eliminate duplicates X: 13 16.640 2.067 0.894 0.537 0.750 0.583 CB 1.577 13 residues pruned to eliminate duplicates Y: 23 24.951 2.148 0.733 0.543 0.864 0.636 CB 1.586 23 residues pruned to eliminate duplicates Z: 17 31.474 2.344 0.935 0.494 0.875 0.688 CB 1.993 17 residues pruned to eliminate duplicates Z: 47 36.659 2.190 0.887 0.496 0.891 0.630 CB 1.474 47 residues pruned to eliminate duplicates Z: 31 48.113 2.362 1.404 0.506 0.867 0.633 CB 1.774 31 residues pruned to eliminate duplicates Z: 25 20.880 2.192 0.694 0.495 0.792 0.625 CB 1.457 25 residues pruned to eliminate duplicates Z: 8 15.746 2.135 0.575 0.722 0.857 0.857 CA 1.690 8 residues pruned to eliminate duplicates Z: 10 31.232 2.264 1.184 0.732 0.889 0.778 CB 1.923 11 residues pruned to eliminate duplicates Z: 18 36.233 2.234 1.040 0.627 0.941 0.765 CB 1.818 10 residues pruned to eliminate duplicates Z: 17 38.310 2.395 1.238 0.519 0.875 0.500 CA 2.003 17 residues pruned to eliminate duplicates Z: 8 9.163 1.834 0.711 0.407 0.857 0.571 CA 1.419 8 residues pruned to eliminate duplicates Z: 33 33.235 2.318 0.824 0.428 0.906 0.719 CB 1.653 33 residues pruned to eliminate duplicates Z: 32 40.641 2.439 0.787 0.434 0.968 0.645 CA 1.852 33 residues pruned to eliminate duplicates Z: 43 28.355 2.090 0.499 0.394 0.976 0.595 CB 1.600 43 residues pruned to eliminate duplicates Z: 9 6.725 1.949 0.527 0.455 0.750 0.375 CB 1.115 9 residues pruned to eliminate duplicates Z: 17 15.943 1.850 1.058 0.401 0.875 0.562 CB 1.328 17 residues pruned to eliminate duplicates Z: 11 18.496 2.185 1.096 0.416 0.900 0.700 CB 1.550 Z: 42 28.642 2.141 0.532 0.365 0.976 0.537 CB 1.617 42 residues pruned to eliminate duplicates Z: 33 36.178 2.384 0.664 0.441 0.969 0.688 CA 1.769 33 residues pruned to eliminate duplicates Z: 6 10.496 2.108 0.424 0.690 0.800 0.200 CA 1.642 6 residues pruned to eliminate duplicates Z: 48 35.411 2.148 0.895 0.485 0.894 0.660 CB 1.442 48 residues pruned to eliminate duplicates Z: 21 25.905 2.111 1.024 0.463 0.850 0.550 CA 1.656 21 residues pruned to eliminate duplicates Z: 34 24.874 2.156 0.736 0.517 0.818 0.606 CB 1.389 34 residues pruned to eliminate duplicates Z: 13 20.810 2.549 0.590 0.299 0.917 0.583 CB 2.023 13 residues pruned to eliminate duplicates Z: 45 31.931 2.073 0.606 0.433 0.977 0.636 CB 1.586 45 residues pruned to eliminate duplicates Z: 47 34.797 2.185 0.867 0.468 0.891 0.587 CB 1.458 47 residues pruned to eliminate duplicates Z: 34 37.642 2.298 0.780 0.434 0.970 0.576 CB 1.768 34 residues pruned to eliminate duplicates Z: 11 21.545 2.282 1.036 0.522 0.800 0.500 CB 1.794 11 residues pruned to eliminate duplicates Z: 16 26.121 2.159 1.072 0.587 0.800 0.733 CB 1.733 16 residues pruned to eliminate duplicates Z: 24 22.454 2.175 0.670 0.499 0.870 0.522 CB 1.484 24 residues pruned to eliminate duplicates Z: 12 15.041 1.970 1.044 0.524 0.818 0.545 CB 1.345 12 residues pruned to eliminate duplicates Z: 27 17.873 1.979 0.871 0.439 0.846 0.654 CB 1.191 11 residues pruned to eliminate duplicates Z: 8 24.830 2.094 1.152 0.713 1.000 0.714 CA 1.716 8 residues pruned to eliminate duplicates Z: 36 39.327 2.241 1.212 0.413 0.857 0.543 CB 1.715 21 residues pruned to eliminate duplicates Z: 9 16.070 2.333 0.792 0.367 0.875 0.375 CA 1.792 9 residues pruned to eliminate duplicates Z: 10 10.442 2.103 0.632 0.320 0.778 0.444 CB 1.589 10 residues pruned to eliminate duplicates Z: 22 38.865 2.328 1.241 0.535 0.810 0.667 C 1.940 22 residues pruned to eliminate duplicates Z: 16 24.637 2.248 1.254 0.421 0.867 0.600 CB 1.573 16 residues pruned to eliminate duplicates Z: 21 20.208 1.942 0.818 0.468 0.900 0.500 CB 1.469 21 residues pruned to eliminate duplicates Z: 6 9.703 1.769 0.447 0.682 1.000 0.400 C 1.434 Z: 52 36.267 2.154 0.590 0.409 0.961 0.569 CB 1.699 52 residues pruned to eliminate duplicates Z: 14 14.438 2.016 0.607 0.519 0.769 0.385 CB 1.577 14 residues pruned to eliminate duplicates Z: 16 14.528 1.981 0.798 0.444 0.867 0.667 CB 1.286 17 residues pruned to eliminate duplicates Z: 7 9.414 1.681 0.519 0.687 1.000 0.667 C 1.268 6 residues pruned to eliminate duplicates Z: 11 6.907 1.701 0.560 0.453 0.700 0.600 CA 1.233 11 residues pruned to eliminate duplicates Z: 13 15.021 2.159 0.242 0.514 0.917 0.583 CB 1.739 13 residues pruned to eliminate duplicates Z: 8 20.074 2.223 1.015 0.639 0.857 0.714 CA 1.735 8 residues pruned to eliminate duplicates Z: 33 34.449 2.332 0.809 0.389 0.906 0.469 CA 1.793 33 residues pruned to eliminate duplicates Z: 8 5.751 1.852 0.703 0.346 0.571 0.429 CB 1.425 8 residues pruned to eliminate duplicates Z: 44 29.171 2.083 0.544 0.398 0.977 0.651 CB 1.576 44 residues pruned to eliminate duplicates Z: 45 32.770 2.109 0.481 0.477 1.000 0.636 CB 1.619 45 residues pruned to eliminate duplicates Z: 6 5.401 1.662 1.092 0.421 0.800 0.400 CB 0.943 Z: 32 39.573 2.415 0.780 0.436 0.968 0.710 CA 1.825 32 residues pruned to eliminate duplicates Z: 12 5.844 1.436 0.660 0.308 0.727 0.545 CB 1.258 12 residues pruned to eliminate duplicates Z: 8 14.952 2.141 1.182 0.497 0.857 0.857 CA 1.416 8 residues pruned to eliminate duplicates Z: 9 3.299 1.496 0.329 0.296 0.750 0.500 N 0.983 Z: 46 50.921 2.310 1.084 0.483 0.867 0.667 CB 1.851 111 residues pruned to eliminate duplicates Z: 8 30.295 2.464 1.304 0.721 0.857 0.857 CA 1.927 8 residues pruned to eliminate duplicates Z: 46 25.238 1.993 0.458 0.431 0.956 0.556 CB 1.457 13 residues pruned to eliminate duplicates Z: 23 29.559 2.410 0.618 0.452 0.955 0.591 CA 1.779 23 residues pruned to eliminate duplicates Z: 8 20.123 2.065 0.733 0.722 1.000 0.714 C 1.740 11 residues pruned to eliminate duplicates Z: 7 15.187 1.973 0.686 0.816 1.000 0.833 CA 1.416 Z: 20 31.496 2.087 0.968 0.662 0.842 0.737 CB 1.798 9 residues pruned to eliminate duplicates Z: 7 15.208 2.043 0.651 0.656 1.000 0.667 C 1.593 7 residues pruned to eliminate duplicates Z: 32 39.111 2.397 0.789 0.467 0.935 0.645 CA 1.810 32 residues pruned to eliminate duplicates Z: 6 17.336 2.313 1.118 0.615 0.800 0.800 N 1.774 6 residues pruned to eliminate duplicates Z: 6 4.796 1.934 -0.104 0.535 0.800 0.600 CA 1.495 6 residues pruned to eliminate duplicates Z: 46 36.069 2.165 0.898 0.506 0.889 0.667 CB 1.464 46 residues pruned to eliminate duplicates Z: 45 34.718 2.122 0.540 0.460 1.000 0.636 CB 1.668 45 residues pruned to eliminate duplicates Z: 31 42.484 2.373 0.912 0.476 0.933 0.667 CB 1.877 31 residues pruned to eliminate duplicates Z: 34 30.012 2.160 0.766 0.547 0.909 0.636 CB 1.439 34 residues pruned to eliminate duplicates Z: 31 38.761 2.330 1.157 0.426 0.867 0.567 CB 1.754 31 residues pruned to eliminate duplicates Z: 34 26.045 2.145 0.739 0.555 0.848 0.697 CB 1.358 34 residues pruned to eliminate duplicates Z: 26 16.303 1.992 0.483 0.391 0.840 0.560 CA 1.474 10 residues pruned to eliminate duplicates Z: 20 9.581 1.661 0.621 0.467 0.895 0.632 CB 0.943 20 residues pruned to eliminate duplicates Z: 23 39.936 2.448 0.848 0.519 0.909 0.682 CB 2.032 23 residues pruned to eliminate duplicates Z: 43 29.726 2.044 0.530 0.429 0.976 0.595 CB 1.616 43 residues pruned to eliminate duplicates Z: 7 2.508 1.621 0.710 0.249 0.500 0.500 CB 0.987 7 residues pruned to eliminate duplicates Z: 9 13.969 1.853 0.900 0.553 0.875 0.625 CA 1.521 8 residues pruned to eliminate duplicates Z: 48 33.308 2.145 0.711 0.539 0.872 0.574 CB 1.461 48 residues pruned to eliminate duplicates Z: 34 27.865 2.227 0.656 0.441 0.879 0.636 CA 1.590 57 residues pruned to eliminate duplicates Z: 45 31.218 2.109 0.517 0.443 0.977 0.659 CB 1.596 45 residues pruned to eliminate duplicates Z: 34 41.874 2.346 0.811 0.472 1.000 0.576 CA 1.764 34 residues pruned to eliminate duplicates Z: 16 18.340 2.013 0.916 0.483 0.867 0.667 CB 1.441 16 residues pruned to eliminate duplicates Z: 10 27.525 2.357 1.127 0.628 0.889 0.556 CA 1.826 10 residues pruned to eliminate duplicates Z: 23 18.533 2.076 0.874 0.371 0.818 0.636 CB 1.425 23 residues pruned to eliminate duplicates Z: 31 44.050 2.363 1.258 0.496 0.867 0.700 CB 1.746 31 residues pruned to eliminate duplicates Z: 25 14.607 1.909 0.338 0.340 0.958 0.500 CB 1.450 25 residues pruned to eliminate duplicates Z: 33 32.813 2.265 0.856 0.405 0.906 0.656 CA 1.683 22 residues pruned to eliminate duplicates Z: 22 21.757 2.098 0.563 0.451 0.952 0.619 CB 1.598 22 residues pruned to eliminate duplicates Z: 6 3.463 1.759 0.028 0.599 0.800 0.600 CB 0.975 Z: 23 27.939 2.237 0.786 0.550 0.909 0.727 CB 1.563 23 residues pruned to eliminate duplicates Z: 52 26.750 1.987 0.747 0.429 0.882 0.549 CB 1.316 52 residues pruned to eliminate duplicates Z: 10 18.009 2.022 0.887 0.545 0.889 0.667 CB 1.694 10 residues pruned to eliminate duplicates Z: 40 38.524 2.172 1.127 0.506 0.872 0.615 CB 1.523 40 residues pruned to eliminate duplicates Z: 6 10.438 1.814 0.262 0.845 1.000 0.800 CA 1.517 6 residues pruned to eliminate duplicates Z: 40 27.869 1.999 0.481 0.456 0.974 0.615 CB 1.618 40 residues pruned to eliminate duplicates Z: 24 22.671 2.116 0.532 0.509 0.957 0.783 CB 1.511 24 residues pruned to eliminate duplicates Z: 6 3.327 1.339 0.664 0.495 0.800 0.800 CB 0.839 Z: 23 29.310 2.031 1.194 0.500 0.864 0.682 CB 1.623 23 residues pruned to eliminate duplicates Z: 33 35.163 2.274 0.727 0.499 0.906 0.688 CA 1.749 33 residues pruned to eliminate duplicates Z: 35 26.943 2.066 0.446 0.460 0.971 0.735 CB 1.659 35 residues pruned to eliminate duplicates Z: 19 19.936 2.051 0.824 0.510 0.889 0.667 CB 1.399 19 residues pruned to eliminate duplicates Z: 9 10.647 1.932 0.302 0.607 0.875 0.875 CA 1.545 9 residues pruned to eliminate duplicates Z: 7 5.429 1.569 1.180 0.418 0.833 0.500 N 0.847 Z: 22 30.830 2.338 0.706 0.510 0.857 0.619 CB 1.948 22 residues pruned to eliminate duplicates Z: 45 33.408 2.102 0.470 0.487 1.000 0.568 CB 1.651 45 residues pruned to eliminate duplicates Z: 33 31.983 2.356 0.645 0.426 0.875 0.531 CA 1.800 11 residues pruned to eliminate duplicates Z: 33 34.326 2.334 0.677 0.417 0.969 0.594 CA 1.746 33 residues pruned to eliminate duplicates Z: 11 18.701 2.022 0.650 0.669 0.900 0.600 CA 1.685 11 residues pruned to eliminate duplicates Z: 28 29.677 2.350 0.523 0.379 0.963 0.519 CB 1.886 27 residues pruned to eliminate duplicates Z: 13 11.121 1.867 0.711 0.410 0.833 0.667 CB 1.324 13 residues pruned to eliminate duplicates Z: 8 3.407 1.379 0.400 0.346 0.857 0.429 CB 0.919 Z: 22 23.483 1.966 0.889 0.556 0.810 0.714 CB 1.615 22 residues pruned to eliminate duplicates Z: 7 2.014 1.341 0.400 0.410 0.667 0.667 CB 0.722 7 residues pruned to eliminate duplicates Z: 25 25.144 2.116 0.734 0.517 0.875 0.667 CB 1.571 25 residues pruned to eliminate duplicates Z: 36 21.466 1.981 0.673 0.485 0.857 0.543 CB 1.297 36 residues pruned to eliminate duplicates Z: 16 17.620 1.958 0.713 0.501 0.867 0.533 CB 1.563 16 residues pruned to eliminate duplicates Z: 17 14.171 2.161 0.773 0.350 0.812 0.562 CB 1.338 17 residues pruned to eliminate duplicates Z: 7 5.748 1.555 0.497 0.608 0.833 0.667 CB 1.091 7 residues pruned to eliminate duplicates Z: 7 5.495 1.601 0.359 0.685 0.833 0.833 CB 1.044 7 residues pruned to eliminate duplicates Z: 9 8.521 1.852 0.658 0.367 0.750 0.500 CB 1.509 9 residues pruned to eliminate duplicates Z: 33 25.435 2.133 0.493 0.379 0.969 0.594 CB 1.659 33 residues pruned to eliminate duplicates Z: 34 31.192 2.232 0.802 0.431 0.909 0.667 CB 1.594 34 residues pruned to eliminate duplicates Z: 15 23.928 2.230 0.926 0.507 0.857 0.714 CB 1.725 15 residues pruned to eliminate duplicates Z: 12 22.236 2.063 0.875 0.589 0.909 0.636 CA 1.751 12 residues pruned to eliminate duplicates Z: 8 3.950 1.525 0.498 0.431 0.857 0.571 CB 0.819 Z: 35 28.241 2.072 0.502 0.475 0.971 0.706 CB 1.646 35 residues pruned to eliminate duplicates Z: 6 2.056 1.298 0.180 0.613 0.600 0.600 CA 0.899 6 residues pruned to eliminate duplicates Z: 13 8.662 2.000 0.222 0.300 1.000 0.333 CB 1.280 13 residues pruned to eliminate duplicates Z: 31 24.965 2.021 0.594 0.457 0.933 0.667 CB 1.583 31 residues pruned to eliminate duplicates Z: 10 8.978 1.554 1.031 0.569 0.889 0.556 CB 0.997 10 residues pruned to eliminate duplicates Z: 10 8.232 1.676 0.630 0.659 0.667 0.556 CB 1.300 10 residues pruned to eliminate duplicates Z: 23 32.748 2.393 0.786 0.417 0.955 0.500 CA 1.867 23 residues pruned to eliminate duplicates Z: 21 19.728 2.135 0.552 0.447 0.950 0.600 CA 1.480 21 residues pruned to eliminate duplicates Z: 17 35.444 2.256 1.057 0.591 0.938 0.500 CB 1.867 17 residues pruned to eliminate duplicates Z: 25 22.448 2.135 0.612 0.579 0.917 0.625 CB 1.347 25 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 34 38.038 2.351 0.826 0.410 0.970 0.636 CA 1.748 33 residues pruned to eliminate duplicates Z: 7 8.356 2.040 0.294 0.651 0.833 0.833 CA 1.348 7 residues pruned to eliminate duplicates Z: 24 29.612 2.388 0.695 0.375 0.957 0.435 CB 1.823 25 residues pruned to eliminate duplicates Z: 10 12.431 1.851 0.455 0.677 1.000 0.889 CA 1.307 10 residues pruned to eliminate duplicates Z: 33 39.386 2.404 0.840 0.437 0.938 0.625 CA 1.791 33 residues pruned to eliminate duplicates Z: 33 32.520 2.337 0.733 0.365 0.938 0.594 CA 1.751 33 residues pruned to eliminate duplicates Z: 27 29.589 2.361 0.557 0.394 0.962 0.538 CA 1.838 27 residues pruned to eliminate duplicates Z: 33 38.581 2.405 0.809 0.436 0.938 0.625 CA 1.786 33 residues pruned to eliminate duplicates Z: 33 43.209 2.414 0.971 0.443 0.938 0.594 CA 1.816 33 residues pruned to eliminate duplicates Z: 6 4.598 1.525 0.642 0.428 0.800 0.600 CB 1.106 6 residues pruned to eliminate duplicates Z: 21 34.830 2.382 0.879 0.537 0.950 0.850 CB 1.766 21 residues pruned to eliminate duplicates Z: 33 39.148 2.396 0.892 0.418 0.906 0.625 CA 1.835 33 residues pruned to eliminate duplicates Z: 33 40.314 2.405 0.871 0.418 0.938 0.719 CA 1.841 33 residues pruned to eliminate duplicates Z: 33 42.577 2.410 0.927 0.442 0.938 0.594 CA 1.834 33 residues pruned to eliminate duplicates Z: 33 38.575 2.393 0.797 0.423 0.938 0.625 CB 1.833 33 residues pruned to eliminate duplicates Z: 33 33.428 2.286 0.793 0.444 0.875 0.656 CA 1.746 33 residues pruned to eliminate duplicates Z: 24 24.862 2.362 0.594 0.343 0.870 0.522 CA 1.877 24 residues pruned to eliminate duplicates Z: 8 3.313 1.644 0.612 0.304 0.714 0.571 CB 0.822 8 residues pruned to eliminate duplicates Z: 33 37.206 2.388 0.906 0.391 0.906 0.594 CA 1.790 33 residues pruned to eliminate duplicates Z: 7 5.961 1.750 0.931 0.192 1.000 0.500 CB 1.041 7 residues pruned to eliminate duplicates Z: 33 35.391 2.353 0.714 0.401 0.969 0.594 CA 1.778 33 residues pruned to eliminate duplicates Z: 30 33.991 2.364 0.693 0.399 1.000 0.655 CA 1.753 30 residues pruned to eliminate duplicates Z: 33 37.837 2.395 0.770 0.400 0.969 0.531 CA 1.808 33 residues pruned to eliminate duplicates Z: 34 26.503 2.310 0.541 0.346 0.909 0.485 CA 1.687 34 residues pruned to eliminate duplicates Z: 24 25.197 2.324 0.612 0.362 0.913 0.522 CA 1.783 24 residues pruned to eliminate duplicates Z: 33 38.585 2.424 0.815 0.414 0.938 0.562 CA 1.808 33 residues pruned to eliminate duplicates Z: 31 39.996 2.458 0.775 0.389 1.000 0.533 CA 1.883 31 residues pruned to eliminate duplicates Z: 34 31.359 2.316 0.751 0.332 0.939 0.455 CA 1.722 26 residues pruned to eliminate duplicates Z: 6 2.560 1.878 0.117 0.455 0.800 0.600 CB 0.714 6 residues pruned to eliminate duplicates Z: 30 29.804 2.302 0.707 0.463 0.862 0.552 CB 1.696 30 residues pruned to eliminate duplicates Z: 30 29.350 2.289 0.663 0.451 0.897 0.690 CB 1.679 30 residues pruned to eliminate duplicates Z: 29 29.208 2.321 0.646 0.460 0.893 0.536 CB 1.685 29 residues pruned to eliminate duplicates Z: 24 27.232 2.189 0.837 0.523 0.870 0.609 CB 1.588 24 residues pruned to eliminate duplicates Z: 25 28.589 2.238 0.760 0.571 0.958 0.750 CB 1.443 25 residues pruned to eliminate duplicates Z: 43 38.532 2.255 0.811 0.495 0.881 0.667 CB 1.660 43 residues pruned to eliminate duplicates Z: 32 46.443 2.350 1.242 0.490 0.903 0.645 CB 1.770 32 residues pruned to eliminate duplicates Z: 44 43.783 2.355 0.975 0.434 0.814 0.605 CB 1.887 44 residues pruned to eliminate duplicates Z: 30 49.963 2.369 1.455 0.497 0.862 0.621 CB 1.855 30 residues pruned to eliminate duplicates Z: 31 46.820 2.355 1.318 0.486 0.867 0.633 CB 1.833 31 residues pruned to eliminate duplicates Z: 46 37.164 2.215 0.933 0.462 0.911 0.600 CB 1.476 46 residues pruned to eliminate duplicates Z: 33 53.091 2.497 1.151 0.433 0.938 0.656 CB 1.998 33 residues pruned to eliminate duplicates Z: 31 43.581 2.380 1.206 0.488 0.867 0.700 CB 1.769 31 residues pruned to eliminate duplicates Z: 31 46.362 2.344 1.214 0.486 0.900 0.733 CB 1.837 31 residues pruned to eliminate duplicates Z: 46 35.252 2.195 0.922 0.467 0.889 0.622 CB 1.450 46 residues pruned to eliminate duplicates Z: 33 41.819 2.281 1.248 0.475 0.844 0.625 CB 1.754 33 residues pruned to eliminate duplicates Z: 16 28.688 2.410 1.243 0.454 0.800 0.600 CB 1.795 16 residues pruned to eliminate duplicates Z: 48 34.435 2.162 0.897 0.444 0.894 0.574 CB 1.451 48 residues pruned to eliminate duplicates Z: 29 45.187 2.440 1.318 0.471 0.821 0.643 CB 1.894 29 residues pruned to eliminate duplicates Z: 42 38.904 2.289 0.999 0.488 0.878 0.610 CB 1.531 42 residues pruned to eliminate duplicates Z: 47 35.697 2.193 0.908 0.460 0.891 0.609 CB 1.471 47 residues pruned to eliminate duplicates Z: 45 38.345 2.241 0.968 0.492 0.886 0.591 CB 1.491 45 residues pruned to eliminate duplicates Z: 34 25.485 2.164 0.679 0.508 0.848 0.636 CB 1.429 34 residues pruned to eliminate duplicates Z: 48 33.978 2.172 0.951 0.438 0.872 0.553 CB 1.430 48 residues pruned to eliminate duplicates Z: 46 37.331 2.227 0.943 0.448 0.911 0.622 CB 1.490 46 residues pruned to eliminate duplicates Z: 46 35.259 2.220 0.869 0.464 0.889 0.622 CB 1.478 46 residues pruned to eliminate duplicates Z: 47 36.756 2.200 0.963 0.470 0.891 0.652 CB 1.451 47 residues pruned to eliminate duplicates Z: 42 39.885 2.302 0.966 0.525 0.878 0.634 CB 1.529 42 residues pruned to eliminate duplicates Z: 46 37.648 2.206 0.930 0.498 0.889 0.689 CB 1.486 46 residues pruned to eliminate duplicates Z: 35 24.475 2.124 0.633 0.515 0.882 0.588 CB 1.351 35 residues pruned to eliminate duplicates Z: 46 38.417 2.225 1.000 0.493 0.889 0.689 CB 1.459 46 residues pruned to eliminate duplicates Z: 42 39.826 2.269 1.028 0.521 0.854 0.634 CB 1.550 42 residues pruned to eliminate duplicates Z: 44 28.480 2.100 0.614 0.404 0.884 0.465 CB 1.604 44 residues pruned to eliminate duplicates Z: 25 26.418 2.226 0.742 0.561 0.875 0.625 CB 1.498 25 residues pruned to eliminate duplicates Z: 47 39.833 2.188 0.992 0.518 0.913 0.652 CB 1.451 47 residues pruned to eliminate duplicates Z: 23 30.432 2.252 0.838 0.592 0.909 0.727 CB 1.580 23 residues pruned to eliminate duplicates Z: 10 6.895 1.891 0.436 0.525 0.778 0.667 CB 1.062 10 residues pruned to eliminate duplicates Z: 23 28.777 2.237 0.807 0.559 0.909 0.727 CB 1.577 23 residues pruned to eliminate duplicates Z: 25 27.284 2.165 0.902 0.525 0.875 0.583 CB 1.507 25 residues pruned to eliminate duplicates Z: 25 24.540 2.165 0.759 0.514 0.875 0.542 CB 1.483 25 residues pruned to eliminate duplicates Z: 11 23.430 2.274 0.960 0.588 0.800 0.500 CA 1.910 11 residues pruned to eliminate duplicates Z: 11 23.573 2.233 1.056 0.604 0.800 0.500 CA 1.839 11 residues pruned to eliminate duplicates Z: 14 20.295 2.154 1.088 0.444 0.846 0.538 CB 1.566 14 residues pruned to eliminate duplicates Z: 20 33.885 2.308 1.080 0.545 0.842 0.632 CB 1.839 20 residues pruned to eliminate duplicates Z: 23 29.490 2.162 0.988 0.437 0.909 0.636 CB 1.718 23 residues pruned to eliminate duplicates Z: 17 17.769 2.160 0.806 0.360 0.750 0.500 CB 1.766 17 residues pruned to eliminate duplicates Z: 23 26.358 2.162 0.999 0.491 0.818 0.500 CB 1.604 23 residues pruned to eliminate duplicates Z: 15 15.196 2.066 0.823 0.307 0.786 0.571 CB 1.701 15 residues pruned to eliminate duplicates Z: 20 34.116 2.252 1.063 0.562 0.895 0.684 CB 1.774 20 residues pruned to eliminate duplicates Z: 17 34.321 2.255 1.363 0.556 0.875 0.750 CA 1.743 17 residues pruned to eliminate duplicates Z: 21 21.586 2.131 0.908 0.367 0.800 0.450 CB 1.711 21 residues pruned to eliminate duplicates Z: 20 30.169 2.313 0.900 0.482 0.895 0.579 CB 1.793 19 residues pruned to eliminate duplicates Z: 6 5.396 1.876 1.067 0.382 0.800 0.600 CB 0.882 6 residues pruned to eliminate duplicates Z: 12 15.135 2.090 0.687 0.501 0.727 0.455 CB 1.777 12 residues pruned to eliminate duplicates Z: 9 18.784 2.132 1.308 0.500 0.750 0.500 CB 1.800 9 residues pruned to eliminate duplicates Z: 7 8.443 1.629 1.090 0.350 0.833 0.667 C 1.430 7 residues pruned to eliminate duplicates Z: 6 3.261 1.400 0.942 0.339 0.800 0.400 CA 0.799 6 residues pruned to eliminate duplicates Z: 19 8.824 1.687 0.632 0.484 0.889 0.611 CB 0.864 19 residues pruned to eliminate duplicates Z: 13 10.418 1.855 0.828 0.451 0.833 0.583 CB 1.119 13 residues pruned to eliminate duplicates Z: 11 9.339 1.983 0.749 0.399 0.900 0.500 CB 1.052 11 residues pruned to eliminate duplicates Z: 12 9.470 1.963 0.654 0.533 0.909 0.545 CB 0.936 12 residues pruned to eliminate duplicates Z: 13 7.967 1.815 0.771 0.473 0.917 0.583 CB 0.803 13 residues pruned to eliminate duplicates Z: 28 19.800 1.907 1.001 0.443 0.852 0.667 CB 1.243 27 residues pruned to eliminate duplicates Z: 7 3.119 1.561 0.889 0.186 0.500 0.333 C 1.259 7 residues pruned to eliminate duplicates Z: 27 21.171 1.989 1.070 0.460 0.885 0.654 CB 1.187 27 residues pruned to eliminate duplicates Z: 6 3.983 1.778 1.149 0.100 0.600 0.400 CA 1.294 6 residues pruned to eliminate duplicates Z: 10 15.770 2.247 1.080 0.436 0.778 0.556 CB 1.545 10 residues pruned to eliminate duplicates Z: 18 15.927 1.906 0.950 0.369 0.882 0.529 CB 1.354 18 residues pruned to eliminate duplicates Z: 15 20.143 2.098 1.142 0.456 0.929 0.643 CB 1.350 15 residues pruned to eliminate duplicates Z: 6 8.197 1.773 0.744 0.324 1.000 0.600 CB 1.439 6 residues pruned to eliminate duplicates Z: 15 17.504 2.086 0.913 0.461 0.857 0.643 CB 1.424 15 residues pruned to eliminate duplicates Z: 28 21.287 1.978 1.032 0.466 0.889 0.704 CB 1.187 28 residues pruned to eliminate duplicates Z: 6 5.363 1.499 1.289 0.436 0.800 0.400 CB 0.933 6 residues pruned to eliminate duplicates Z: 16 19.373 2.042 1.121 0.467 0.933 0.533 CB 1.279 16 residues pruned to eliminate duplicates Z: 27 19.869 1.995 0.899 0.494 0.885 0.654 CB 1.170 27 residues pruned to eliminate duplicates Z: 10 11.343 1.812 0.394 0.508 1.000 0.667 CB 1.485 10 residues pruned to eliminate duplicates Z: 43 31.744 2.174 0.471 0.435 0.976 0.643 CB 1.678 43 residues pruned to eliminate duplicates Z: 50 31.824 2.104 0.600 0.393 0.918 0.633 CB 1.647 50 residues pruned to eliminate duplicates Z: 45 31.199 2.118 0.477 0.423 1.000 0.636 CB 1.628 45 residues pruned to eliminate duplicates Z: 43 30.442 2.090 0.533 0.402 1.000 0.619 CB 1.625 43 residues pruned to eliminate duplicates Z: 43 27.805 2.071 0.468 0.396 0.976 0.667 CB 1.614 43 residues pruned to eliminate duplicates Z: 45 29.220 2.103 0.465 0.390 0.977 0.591 CB 1.643 45 residues pruned to eliminate duplicates Z: 34 23.343 2.113 0.401 0.339 1.000 0.576 CB 1.635 34 residues pruned to eliminate duplicates Z: 43 29.179 2.080 0.500 0.442 0.952 0.667 CB 1.608 43 residues pruned to eliminate duplicates Z: 36 25.970 2.061 0.505 0.408 0.971 0.686 CB 1.604 36 residues pruned to eliminate duplicates Z: 42 29.698 2.116 0.488 0.408 1.000 0.634 CB 1.622 42 residues pruned to eliminate duplicates Z: 55 35.799 2.090 0.567 0.465 0.944 0.593 CB 1.632 55 residues pruned to eliminate duplicates Z: 6 9.749 2.259 0.684 0.333 1.000 0.400 CA 1.376 6 residues pruned to eliminate duplicates Z: 43 31.232 2.117 0.563 0.428 1.000 0.548 CB 1.568 43 residues pruned to eliminate duplicates Z: 42 29.053 2.133 0.530 0.401 0.951 0.610 CB 1.623 42 residues pruned to eliminate duplicates Z: 46 29.291 2.084 0.497 0.411 0.956 0.511 CB 1.608 46 residues pruned to eliminate duplicates Z: 44 34.880 2.155 0.623 0.460 0.977 0.674 CB 1.622 45 residues pruned to eliminate duplicates Z: 6 9.639 1.712 0.692 0.469 1.000 1.000 N 1.535 6 residues pruned to eliminate duplicates Z: 46 29.705 2.042 0.510 0.440 0.978 0.733 CB 1.563 46 residues pruned to eliminate duplicates Z: 43 28.833 2.102 0.500 0.422 0.952 0.571 CB 1.606 43 residues pruned to eliminate duplicates Z: 46 27.306 2.048 0.540 0.368 0.956 0.556 CB 1.555 46 residues pruned to eliminate duplicates Z: 45 30.088 2.151 0.489 0.404 0.955 0.568 CB 1.642 45 residues pruned to eliminate duplicates Z: 45 32.070 2.096 0.548 0.419 1.000 0.591 CB 1.622 45 residues pruned to eliminate duplicates Z: 44 27.301 2.077 0.567 0.357 0.953 0.628 CB 1.567 44 residues pruned to eliminate duplicates Z: 45 32.487 2.119 0.547 0.460 0.977 0.682 CB 1.593 45 residues pruned to eliminate duplicates Z: 6 5.027 1.795 0.564 0.273 0.800 0.600 C 1.294 6 residues pruned to eliminate duplicates Z: 50 31.824 2.117 0.556 0.394 0.939 0.531 CB 1.644 50 residues pruned to eliminate duplicates Z: 37 29.795 2.089 0.560 0.479 0.944 0.667 CB 1.648 37 residues pruned to eliminate duplicates Z: 19 30.888 2.126 0.883 0.603 0.889 0.722 CB 1.855 19 residues pruned to eliminate duplicates Z: 11 20.037 2.052 0.831 0.584 0.900 0.700 CA 1.729 11 residues pruned to eliminate duplicates Z: 33 18.794 2.027 0.455 0.394 0.812 0.688 CB 1.550 33 residues pruned to eliminate duplicates Z: 52 35.849 2.120 0.537 0.451 0.980 0.549 CB 1.653 52 residues pruned to eliminate duplicates Z: 17 20.639 2.055 0.749 0.514 0.875 0.625 C 1.617 17 residues pruned to eliminate duplicates Z: 20 29.101 2.085 0.908 0.571 0.895 0.632 CB 1.751 11 residues pruned to eliminate duplicates Z: 6 6.119 1.728 0.712 0.469 0.800 0.800 C 1.193 6 residues pruned to eliminate duplicates Z: 13 15.946 1.823 1.039 0.471 0.833 0.500 CB 1.530 13 residues pruned to eliminate duplicates Z: 20 28.294 2.047 0.980 0.594 0.842 0.737 CB 1.740 20 residues pruned to eliminate duplicates Z: 20 13.166 1.844 0.850 0.277 0.737 0.526 N 1.545 20 residues pruned to eliminate duplicates 170 residues left after pruning, divided into chains as follows: A: 32 B: 30 C: 29 D: 27 E: 52 CC for partial structure against native data = 39.51 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.492, Connect. = 0.790 for dens.mod. cycle 1 = 0.300, Contrast = 0.555, Connect. = 0.810 for dens.mod. cycle 2 = 0.300, Contrast = 0.652, Connect. = 0.835 for dens.mod. cycle 3 = 0.300, Contrast = 0.657, Connect. = 0.837 for dens.mod. cycle 4 = 0.300, Contrast = 0.664, Connect. = 0.839 for dens.mod. cycle 5 = 0.300, Contrast = 0.667, Connect. = 0.840 for dens.mod. cycle 6 = 0.300, Contrast = 0.672, Connect. = 0.841 for dens.mod. cycle 7 = 0.300, Contrast = 0.674, Connect. = 0.842 for dens.mod. cycle 8 = 0.300, Contrast = 0.677, Connect. = 0.843 for dens.mod. cycle 9 = 0.300, Contrast = 0.678, Connect. = 0.843 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1197 peaks > 0.5 sigma used to seed fragment search Space for about 236 unique residues taking solvent into account 239 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 20.039 2.217 1.118 0.558 0.778 0.556 N 1.728 B: 32 37.084 2.348 1.083 0.423 0.839 0.645 CB 1.759 C: 47 35.797 2.192 0.961 0.470 0.848 0.674 CB 1.493 23 residues pruned to eliminate duplicates D: 8 14.438 2.076 0.986 0.508 0.714 0.571 C 1.839 E: 10 35.807 2.355 1.569 0.596 0.889 0.889 CA 2.025 10 residues pruned to eliminate duplicates F: 24 27.034 2.164 0.677 0.574 0.913 0.739 CB 1.584 24 residues pruned to eliminate duplicates G: 8 12.035 1.801 0.671 0.672 0.857 0.714 CA 1.505 H: 25 28.579 2.216 0.783 0.567 0.917 0.667 CB 1.509 25 residues pruned to eliminate duplicates I: 12 13.698 1.817 0.839 0.597 0.909 0.545 CB 1.239 J: 45 37.291 2.212 0.821 0.502 0.886 0.614 CB 1.571 45 residues pruned to eliminate duplicates K: 23 30.143 2.248 0.870 0.551 0.864 0.636 CB 1.685 23 residues pruned to eliminate duplicates L: 27 31.659 2.294 0.814 0.397 0.885 0.500 CB 1.881 8 residues pruned to eliminate duplicates M: 8 20.023 2.100 0.856 0.538 1.000 0.571 C 1.872 N: 16 30.957 2.309 1.245 0.454 0.933 0.533 CB 1.732 16 residues pruned to eliminate duplicates O: 42 28.465 2.145 0.525 0.401 0.951 0.659 CB 1.586 11 residues pruned to eliminate duplicates P: 6 20.401 2.411 0.532 0.837 1.000 0.600 CA 1.847 6 residues pruned to eliminate duplicates Q: 8 15.354 2.233 0.995 0.564 0.857 0.571 CB 1.428 7 residues pruned to eliminate duplicates R: 33 36.525 2.362 0.806 0.439 0.906 0.469 CA 1.779 27 residues pruned to eliminate duplicates S: 33 26.888 2.160 0.702 0.528 0.844 0.656 CB 1.491 13 residues pruned to eliminate duplicates T: 10 10.223 2.115 0.570 0.361 0.778 0.333 CA 1.531 10 residues pruned to eliminate duplicates U: 10 14.672 2.166 0.859 0.467 0.778 0.444 CB 1.614 10 residues pruned to eliminate duplicates V: 15 22.058 2.237 1.129 0.377 0.786 0.500 CB 1.797 16 residues pruned to eliminate duplicates W: 30 44.717 2.399 1.182 0.480 0.862 0.724 CB 1.878 30 residues pruned to eliminate duplicates X: 9 19.478 2.099 1.212 0.502 0.875 0.625 CB 1.692 9 residues pruned to eliminate duplicates Y: 55 29.381 2.002 0.720 0.436 0.870 0.574 CB 1.425 46 residues pruned to eliminate duplicates Z: 57 38.172 2.189 0.705 0.361 0.911 0.536 CB 1.743 82 residues pruned to eliminate duplicates Z: 7 14.574 2.065 0.738 0.701 1.000 0.500 CA 1.380 7 residues pruned to eliminate duplicates Z: 8 19.574 2.140 1.122 0.664 0.857 0.857 C 1.633 8 residues pruned to eliminate duplicates Z: 7 9.434 2.288 0.707 0.363 0.833 0.833 CA 1.372 7 residues pruned to eliminate duplicates Z: 45 27.499 2.058 0.540 0.416 0.932 0.636 CB 1.533 45 residues pruned to eliminate duplicates Z: 43 25.691 2.083 0.430 0.363 1.000 0.500 CB 1.543 43 residues pruned to eliminate duplicates Z: 44 32.006 2.102 0.607 0.439 0.977 0.698 CB 1.575 44 residues pruned to eliminate duplicates Z: 7 10.019 2.002 0.277 0.599 1.000 0.333 CA 1.456 7 residues pruned to eliminate duplicates Z: 26 21.005 2.017 0.969 0.501 0.840 0.680 CB 1.258 Z: 25 26.001 2.204 0.790 0.554 0.875 0.667 CB 1.459 25 residues pruned to eliminate duplicates Z: 12 17.475 1.968 0.732 0.495 0.909 0.727 C 1.710 12 residues pruned to eliminate duplicates Z: 10 26.990 2.192 0.993 0.670 1.000 0.778 CB 1.759 10 residues pruned to eliminate duplicates Z: 32 42.251 2.449 0.801 0.453 0.968 0.710 CA 1.865 32 residues pruned to eliminate duplicates Z: 8 20.169 2.452 0.869 0.372 1.000 0.286 CA 1.908 8 residues pruned to eliminate duplicates Z: 15 13.150 1.986 0.602 0.408 0.786 0.500 CB 1.549 15 residues pruned to eliminate duplicates Z: 39 36.342 2.213 0.866 0.403 0.895 0.474 CA 1.768 39 residues pruned to eliminate duplicates Z: 18 28.245 2.223 1.260 0.500 0.765 0.706 CA 1.784 18 residues pruned to eliminate duplicates Z: 23 25.010 2.220 0.659 0.546 0.909 0.636 CB 1.522 23 residues pruned to eliminate duplicates Z: 31 38.945 2.336 0.926 0.483 0.900 0.667 CB 1.786 31 residues pruned to eliminate duplicates Z: 11 26.117 2.286 1.292 0.600 0.900 0.600 CA 1.593 11 residues pruned to eliminate duplicates Z: 9 26.218 2.288 1.454 0.625 0.875 0.750 CA 1.677 Z: 15 25.452 2.068 1.043 0.579 0.857 0.643 CA 1.741 24 residues pruned to eliminate duplicates Z: 22 26.243 2.171 0.847 0.498 0.857 0.571 CB 1.670 22 residues pruned to eliminate duplicates Z: 32 37.697 2.325 1.151 0.426 0.839 0.548 CB 1.744 32 residues pruned to eliminate duplicates Z: 8 10.432 1.844 1.305 0.578 0.857 0.714 CA 1.004 8 residues pruned to eliminate duplicates Z: 29 52.075 2.450 1.388 0.515 0.857 0.714 CB 1.933 38 residues pruned to eliminate duplicates Z: 35 33.021 2.256 0.834 0.390 0.882 0.588 CB 1.744 35 residues pruned to eliminate duplicates Z: 33 38.099 2.385 0.795 0.434 0.938 0.688 CA 1.796 33 residues pruned to eliminate duplicates Z: 31 40.773 2.422 0.903 0.435 0.933 0.500 CA 1.850 31 residues pruned to eliminate duplicates Z: 46 29.927 2.064 0.509 0.440 0.978 0.622 CB 1.559 46 residues pruned to eliminate duplicates Z: 20 28.749 2.053 0.944 0.611 0.842 0.684 CA 1.767 11 residues pruned to eliminate duplicates Z: 46 34.396 2.191 0.853 0.464 0.867 0.600 CB 1.513 46 residues pruned to eliminate duplicates Z: 33 38.156 2.376 0.787 0.437 0.938 0.531 CA 1.807 33 residues pruned to eliminate duplicates Z: 7 8.329 1.671 0.209 0.706 1.000 0.667 C 1.395 Z: 11 13.809 2.080 0.965 0.467 0.900 0.700 CB 1.227 11 residues pruned to eliminate duplicates Z: 31 35.399 2.208 0.975 0.580 0.833 0.667 CB 1.647 31 residues pruned to eliminate duplicates Z: 30 31.530 2.197 0.920 0.489 0.793 0.586 CB 1.769 30 residues pruned to eliminate duplicates Z: 8 16.578 2.036 1.224 0.587 0.714 0.714 CA 1.781 8 residues pruned to eliminate duplicates Z: 12 7.103 1.709 0.250 0.403 0.818 0.636 CB 1.356 12 residues pruned to eliminate duplicates Z: 7 8.872 1.888 1.036 0.531 0.667 0.667 CA 1.371 7 residues pruned to eliminate duplicates Z: 26 17.544 1.978 0.808 0.484 0.840 0.680 CB 1.187 25 residues pruned to eliminate duplicates Z: 18 26.173 2.194 0.844 0.498 0.882 0.647 CB 1.782 18 residues pruned to eliminate duplicates Z: 65 50.836 2.314 0.953 0.428 0.875 0.656 CB 1.732 135 residues pruned to eliminate duplicates Z: 7 6.936 1.695 0.257 0.700 0.833 0.500 C 1.328 7 residues pruned to eliminate duplicates Z: 45 30.091 2.058 0.541 0.438 0.977 0.727 CB 1.560 52 residues pruned to eliminate duplicates Z: 42 37.672 2.251 0.923 0.497 0.878 0.659 CB 1.554 42 residues pruned to eliminate duplicates Z: 35 26.610 2.190 0.728 0.489 0.853 0.588 CB 1.430 35 residues pruned to eliminate duplicates Z: 8 15.715 1.998 1.010 0.579 0.857 0.714 CA 1.599 8 residues pruned to eliminate duplicates Z: 6 9.744 2.102 0.533 0.440 1.000 0.800 CB 1.438 6 residues pruned to eliminate duplicates Z: 27 28.346 2.293 0.564 0.387 0.923 0.308 CB 1.894 27 residues pruned to eliminate duplicates Z: 19 13.093 1.982 0.521 0.377 0.833 0.556 CB 1.400 Z: 13 4.741 1.715 0.420 0.262 0.667 0.500 CA 1.106 Z: 8 8.077 2.058 0.327 0.302 0.857 0.429 CB 1.626 Z: 16 14.548 2.112 0.383 0.557 0.867 0.600 CB 1.405 16 residues pruned to eliminate duplicates Z: 30 27.421 2.175 0.441 0.456 1.000 0.552 CB 1.700 38 residues pruned to eliminate duplicates Z: 20 17.076 2.086 0.593 0.472 0.842 0.526 CB 1.441 20 residues pruned to eliminate duplicates Z: 34 29.044 2.178 0.660 0.539 0.909 0.606 CB 1.481 34 residues pruned to eliminate duplicates Z: 7 18.628 2.013 0.793 0.800 1.000 0.667 CA 1.621 7 residues pruned to eliminate duplicates Z: 33 32.737 2.191 0.677 0.481 0.969 0.625 CA 1.657 46 residues pruned to eliminate duplicates Z: 20 26.051 2.064 0.867 0.518 0.895 0.579 CA 1.703 20 residues pruned to eliminate duplicates Z: 23 43.248 2.371 1.326 0.565 0.818 0.727 CB 1.919 23 residues pruned to eliminate duplicates Z: 19 8.770 1.644 0.454 0.520 0.889 0.722 CB 0.954 19 residues pruned to eliminate duplicates Z: 64 44.478 2.186 0.965 0.491 0.873 0.651 CB 1.508 65 residues pruned to eliminate duplicates Z: 10 32.249 2.273 0.954 0.816 1.000 0.889 CA 1.840 14 residues pruned to eliminate duplicates Z: 42 30.601 2.115 0.606 0.435 0.951 0.610 CB 1.583 42 residues pruned to eliminate duplicates Z: 33 31.131 2.317 0.683 0.415 0.906 0.562 CA 1.702 33 residues pruned to eliminate duplicates Z: 8 9.233 1.958 0.566 0.727 1.000 0.857 CB 0.928 Z: 48 37.246 2.165 0.933 0.483 0.894 0.638 CB 1.478 48 residues pruned to eliminate duplicates Z: 45 32.716 2.105 0.487 0.478 1.000 0.682 CB 1.611 45 residues pruned to eliminate duplicates Z: 23 25.517 2.135 0.509 0.495 1.000 0.636 CB 1.698 23 residues pruned to eliminate duplicates Z: 20 15.658 2.034 0.710 0.474 0.842 0.684 CB 1.259 20 residues pruned to eliminate duplicates Z: 23 14.687 1.877 0.426 0.375 0.955 0.636 CB 1.401 Z: 45 29.094 2.113 0.456 0.411 0.977 0.614 CB 1.602 68 residues pruned to eliminate duplicates Z: 46 29.191 2.073 0.428 0.432 1.000 0.667 CB 1.578 46 residues pruned to eliminate duplicates Z: 54 35.599 2.076 0.619 0.451 0.962 0.604 CB 1.591 54 residues pruned to eliminate duplicates Z: 30 25.803 2.256 0.612 0.365 0.897 0.414 CB 1.698 30 residues pruned to eliminate duplicates Z: 6 5.079 1.683 0.360 0.404 0.800 0.600 CB 1.373 6 residues pruned to eliminate duplicates Z: 11 20.931 1.932 1.567 0.527 0.900 0.700 CB 1.445 8 residues pruned to eliminate duplicates Z: 47 36.125 2.178 0.844 0.489 0.913 0.674 CB 1.469 46 residues pruned to eliminate duplicates Z: 6 9.492 1.934 0.438 0.540 1.000 0.800 CA 1.468 Z: 26 27.928 2.175 0.801 0.580 0.880 0.720 CB 1.500 26 residues pruned to eliminate duplicates Z: 12 14.064 2.087 1.070 0.384 0.727 0.455 C 1.528 12 residues pruned to eliminate duplicates Z: 8 13.765 2.101 0.520 0.593 1.000 0.714 CB 1.491 8 residues pruned to eliminate duplicates Z: 18 28.235 2.254 0.775 0.609 0.882 0.765 CB 1.750 18 residues pruned to eliminate duplicates Z: 17 13.902 1.951 0.547 0.412 0.812 0.688 CB 1.553 17 residues pruned to eliminate duplicates Z: 22 24.077 2.325 0.386 0.434 0.952 0.619 CA 1.832 22 residues pruned to eliminate duplicates Z: 7 9.105 1.928 0.746 0.538 0.833 0.667 CB 1.276 7 residues pruned to eliminate duplicates Z: 11 21.232 2.224 1.132 0.513 0.900 0.800 CA 1.554 11 residues pruned to eliminate duplicates Z: 13 5.618 1.794 0.308 0.295 0.833 0.417 CB 1.043 13 residues pruned to eliminate duplicates Z: 49 33.027 2.132 0.526 0.409 0.979 0.625 CB 1.645 55 residues pruned to eliminate duplicates 6 1.776 1.555 0.201 0.411 0.800 0.400 CB 0.584 ? Z: 18 19.214 2.347 0.486 0.254 0.941 0.588 CA 1.882 18 residues pruned to eliminate duplicates Z: 40 26.768 2.062 0.440 0.439 0.949 0.692 CB 1.619 40 residues pruned to eliminate duplicates Z: 7 3.707 1.532 0.299 0.535 0.833 0.333 CB 0.882 Z: 7 10.604 1.634 0.677 0.752 1.000 0.667 C 1.262 Z: 13 9.752 1.866 0.362 0.370 1.000 0.500 CB 1.274 Z: 19 29.462 2.194 1.029 0.526 0.889 0.722 CB 1.711 19 residues pruned to eliminate duplicates Z: 6 6.429 1.635 0.108 0.671 1.000 0.600 CB 1.357 Z: 6 3.758 1.335 0.370 0.452 1.000 0.400 CB 0.965 6 residues pruned to eliminate duplicates Z: 32 18.143 1.982 0.272 0.432 1.000 0.548 CB 1.387 52 residues pruned to eliminate duplicates Z: 7 6.887 1.572 0.247 0.737 1.000 0.833 CA 1.160 7 residues pruned to eliminate duplicates Z: 49 30.582 2.047 0.399 0.486 0.958 0.667 CB 1.632 49 residues pruned to eliminate duplicates Z: 17 18.322 2.043 0.715 0.476 0.812 0.562 CB 1.649 44 residues pruned to eliminate duplicates Z: 32 37.397 2.316 0.834 0.451 0.935 0.677 CB 1.777 32 residues pruned to eliminate duplicates Z: 42 26.017 2.093 0.481 0.419 0.927 0.537 CB 1.539 42 residues pruned to eliminate duplicates Z: 6 4.722 1.719 0.122 0.474 0.800 0.600 O 1.405 6 residues pruned to eliminate duplicates Z: 8 4.598 1.848 0.390 0.233 0.857 0.714 CB 1.076 Z: 25 27.351 2.284 0.649 0.412 0.917 0.542 CA 1.772 25 residues pruned to eliminate duplicates Z: 31 39.374 2.292 0.950 0.521 0.900 0.733 CB 1.751 22 residues pruned to eliminate duplicates Z: 11 22.250 2.061 1.131 0.592 0.900 0.700 CB 1.631 11 residues pruned to eliminate duplicates Z: 38 25.662 2.057 0.427 0.469 0.919 0.676 CB 1.615 38 residues pruned to eliminate duplicates Z: 14 22.023 2.261 0.973 0.438 0.769 0.538 CB 1.898 14 residues pruned to eliminate duplicates Z: 13 8.504 2.019 0.182 0.213 1.000 0.250 CB 1.443 Z: 13 11.995 1.951 0.520 0.419 0.833 0.417 CB 1.525 13 residues pruned to eliminate duplicates Z: 27 17.396 1.891 0.802 0.508 0.885 0.654 CB 1.123 Z: 23 30.697 2.377 0.744 0.435 0.909 0.636 CA 1.856 23 residues pruned to eliminate duplicates Z: 40 32.699 2.212 0.716 0.473 0.897 0.667 CB 1.580 40 residues pruned to eliminate duplicates Z: 41 41.839 2.316 0.999 0.532 0.900 0.675 CB 1.539 41 residues pruned to eliminate duplicates Z: 44 22.567 2.001 0.373 0.366 0.977 0.558 CB 1.481 57 residues pruned to eliminate duplicates Z: 7 11.059 2.189 0.723 0.310 1.000 0.333 CB 1.478 Z: 11 6.106 1.555 0.883 0.511 0.800 0.600 N 0.815 Using tripeptides from previous cycle as seeds Z: 7 17.358 1.953 0.976 0.817 1.000 0.333 CA 1.394 7 residues pruned to eliminate duplicates Z: 26 22.728 2.093 0.609 0.435 0.880 0.560 CB 1.641 26 residues pruned to eliminate duplicates Z: 33 36.421 2.395 0.834 0.420 0.875 0.594 CA 1.821 41 residues pruned to eliminate duplicates Z: 33 32.829 2.362 0.723 0.362 0.938 0.562 CA 1.765 33 residues pruned to eliminate duplicates Z: 27 22.144 2.198 0.527 0.354 0.846 0.462 CA 1.790 27 residues pruned to eliminate duplicates Z: 26 31.275 2.396 0.533 0.421 0.960 0.400 CB 1.926 26 residues pruned to eliminate duplicates Z: 30 33.987 2.338 0.645 0.415 1.000 0.655 CA 1.794 30 residues pruned to eliminate duplicates Z: 33 39.926 2.395 0.834 0.447 0.938 0.656 CA 1.810 33 residues pruned to eliminate duplicates Z: 35 29.811 2.291 0.676 0.320 0.912 0.618 CB 1.781 35 residues pruned to eliminate duplicates Z: 34 30.950 2.199 0.673 0.487 0.909 0.758 CA 1.632 34 residues pruned to eliminate duplicates Z: 33 33.754 2.197 0.870 0.486 0.938 0.531 CA 1.572 33 residues pruned to eliminate duplicates Z: 32 38.047 2.414 0.769 0.408 0.968 0.581 CA 1.821 32 residues pruned to eliminate duplicates Z: 33 37.292 2.337 0.917 0.412 0.938 0.594 CA 1.720 33 residues pruned to eliminate duplicates Z: 33 39.695 2.366 0.803 0.450 0.969 0.719 CA 1.786 33 residues pruned to eliminate duplicates Z: 33 39.560 2.396 0.813 0.408 0.969 0.719 CA 1.830 33 residues pruned to eliminate duplicates Z: 12 18.477 2.154 0.980 0.392 1.000 0.727 CA 1.465 12 residues pruned to eliminate duplicates Z: 29 37.466 2.402 0.816 0.444 0.964 0.571 CA 1.783 29 residues pruned to eliminate duplicates Z: 34 30.472 2.262 0.751 0.403 0.879 0.667 CA 1.687 34 residues pruned to eliminate duplicates Z: 33 34.636 2.274 0.778 0.451 0.938 0.688 CA 1.699 33 residues pruned to eliminate duplicates Z: 28 28.205 2.235 0.622 0.386 0.963 0.333 CA 1.755 28 residues pruned to eliminate duplicates Z: 27 31.873 2.307 0.742 0.434 0.923 0.538 CB 1.805 27 residues pruned to eliminate duplicates Z: 26 30.656 2.393 0.633 0.371 0.920 0.400 CB 1.958 26 residues pruned to eliminate duplicates Z: 32 35.959 2.421 0.701 0.390 0.968 0.484 CA 1.821 32 residues pruned to eliminate duplicates Z: 31 39.128 2.443 0.788 0.375 1.000 0.567 CA 1.869 31 residues pruned to eliminate duplicates Z: 31 43.508 2.467 0.837 0.435 1.000 0.667 CA 1.876 31 residues pruned to eliminate duplicates Z: 33 36.585 2.408 0.763 0.401 0.938 0.562 CA 1.803 33 residues pruned to eliminate duplicates Z: 25 27.423 2.313 0.603 0.379 0.917 0.458 CB 1.874 25 residues pruned to eliminate duplicates Z: 29 31.389 2.384 0.616 0.375 0.964 0.571 CA 1.824 29 residues pruned to eliminate duplicates Z: 45 42.117 2.288 0.836 0.405 0.955 0.523 CB 1.749 45 residues pruned to eliminate duplicates Z: 31 42.270 2.469 0.833 0.433 0.967 0.567 CA 1.890 31 residues pruned to eliminate duplicates Z: 35 45.199 2.418 1.132 0.404 0.882 0.500 CB 1.886 30 residues pruned to eliminate duplicates Z: 6 9.016 2.262 0.927 0.478 0.600 0.400 CA 1.576 6 residues pruned to eliminate duplicates Z: 41 39.320 2.334 0.951 0.503 0.850 0.650 CB 1.601 41 residues pruned to eliminate duplicates Z: 30 46.838 2.391 1.153 0.504 0.897 0.759 CB 1.877 30 residues pruned to eliminate duplicates Z: 30 47.234 2.375 1.242 0.473 0.897 0.690 CB 1.889 30 residues pruned to eliminate duplicates Z: 43 33.008 2.232 0.794 0.457 0.833 0.667 CB 1.595 43 residues pruned to eliminate duplicates Z: 46 34.893 2.215 0.871 0.443 0.889 0.622 CB 1.497 46 residues pruned to eliminate duplicates Z: 47 30.369 2.112 0.758 0.458 0.891 0.674 CB 1.413 47 residues pruned to eliminate duplicates Z: 30 37.395 2.378 1.175 0.404 0.828 0.621 CB 1.795 30 residues pruned to eliminate duplicates Z: 46 30.391 2.138 0.798 0.427 0.867 0.622 CB 1.467 46 residues pruned to eliminate duplicates Z: 41 40.681 2.311 0.904 0.529 0.900 0.675 CB 1.578 41 residues pruned to eliminate duplicates Z: 47 30.536 2.174 0.700 0.458 0.870 0.609 CB 1.463 47 residues pruned to eliminate duplicates Z: 28 54.025 2.495 1.239 0.534 0.889 0.741 CB 2.024 28 residues pruned to eliminate duplicates Z: 41 36.983 2.309 0.915 0.507 0.850 0.625 CB 1.544 41 residues pruned to eliminate duplicates Z: 48 34.357 2.176 0.869 0.452 0.894 0.617 CB 1.449 48 residues pruned to eliminate duplicates Z: 48 31.072 2.159 0.724 0.500 0.830 0.638 CB 1.467 48 residues pruned to eliminate duplicates Z: 33 25.253 2.181 0.628 0.547 0.875 0.625 CB 1.373 33 residues pruned to eliminate duplicates Z: 49 34.769 2.145 0.844 0.461 0.896 0.604 CB 1.473 49 residues pruned to eliminate duplicates Z: 22 28.323 2.299 0.668 0.551 0.905 0.619 CB 1.695 22 residues pruned to eliminate duplicates Z: 24 31.019 2.287 0.869 0.590 0.913 0.609 CB 1.521 24 residues pruned to eliminate duplicates Z: 40 39.711 2.352 0.846 0.508 0.897 0.641 CB 1.619 40 residues pruned to eliminate duplicates Z: 46 36.433 2.208 0.862 0.489 0.889 0.644 CB 1.503 46 residues pruned to eliminate duplicates Z: 23 27.681 2.303 0.805 0.536 0.864 0.591 CB 1.587 23 residues pruned to eliminate duplicates Z: 25 25.180 2.178 0.859 0.526 0.792 0.583 CB 1.562 25 residues pruned to eliminate duplicates Z: 24 29.692 2.256 1.020 0.514 0.870 0.696 CB 1.542 24 residues pruned to eliminate duplicates Z: 41 39.715 2.296 0.871 0.522 0.850 0.575 CB 1.682 41 residues pruned to eliminate duplicates Z: 25 28.669 2.233 0.912 0.561 0.875 0.708 CB 1.476 30 residues pruned to eliminate duplicates Z: 6 4.319 1.409 0.974 0.342 0.800 0.400 CB 1.031 6 residues pruned to eliminate duplicates Z: 34 33.343 2.245 0.900 0.508 0.818 0.576 CB 1.651 34 residues pruned to eliminate duplicates Z: 48 38.102 2.165 0.958 0.491 0.894 0.638 CB 1.481 48 residues pruned to eliminate duplicates Z: 45 36.945 2.135 1.067 0.442 0.909 0.591 CB 1.474 27 residues pruned to eliminate duplicates Z: 6 5.311 1.421 1.201 0.460 0.800 0.400 N 0.989 4 residues pruned to eliminate duplicates Z: 7 7.916 1.889 1.191 0.384 0.833 0.500 CB 1.060 Z: 6 10.355 2.337 0.709 0.309 0.800 0.200 CB 1.792 Z: 6 8.451 2.134 0.510 0.371 0.800 0.400 CA 1.683 6 residues pruned to eliminate duplicates Z: 23 26.379 2.124 0.964 0.509 0.864 0.545 CB 1.548 23 residues pruned to eliminate duplicates Z: 7 11.294 2.198 1.033 0.367 0.667 0.500 CA 1.785 7 residues pruned to eliminate duplicates Z: 20 29.938 2.295 0.974 0.512 0.789 0.421 CB 1.897 20 residues pruned to eliminate duplicates Z: 11 12.994 1.970 0.705 0.463 0.800 0.600 CA 1.589 11 residues pruned to eliminate duplicates Z: 18 6.847 1.711 0.326 0.454 0.824 0.647 CB 0.932 18 residues pruned to eliminate duplicates Z: 19 9.553 1.689 0.514 0.540 0.889 0.667 CB 0.952 19 residues pruned to eliminate duplicates Z: 12 8.536 1.902 0.604 0.498 0.909 0.636 CB 0.930 12 residues pruned to eliminate duplicates Z: 13 9.725 1.845 0.807 0.556 0.833 0.750 CB 0.957 13 residues pruned to eliminate duplicates Z: 6 3.246 1.381 0.936 0.265 0.800 0.200 CA 0.886 6 residues pruned to eliminate duplicates Z: 21 18.455 2.024 0.948 0.370 0.850 0.600 CB 1.416 21 residues pruned to eliminate duplicates Z: 22 18.519 2.026 0.994 0.442 0.857 0.619 CB 1.238 22 residues pruned to eliminate duplicates Z: 6 7.735 1.637 1.259 0.452 1.000 1.000 CB 0.983 6 residues pruned to eliminate duplicates Z: 9 18.985 2.286 1.035 0.466 0.875 0.750 CB 1.707 15 residues pruned to eliminate duplicates Z: 6 2.429 1.456 0.480 0.100 0.800 0.600 CA 1.050 6 residues pruned to eliminate duplicates Z: 15 17.349 2.201 0.959 0.448 0.857 0.643 CB 1.323 15 residues pruned to eliminate duplicates Z: 27 18.530 1.955 0.938 0.464 0.846 0.654 CB 1.177 27 residues pruned to eliminate duplicates Z: 16 17.560 1.999 0.971 0.472 0.867 0.533 CB 1.367 10 residues pruned to eliminate duplicates 6 1.377 1.539 0.635 0.299 0.600 0.400 CB 0.510 ? Z: 8 8.710 1.923 0.118 0.568 1.000 0.429 CB 1.434 Z: 6 12.550 1.811 0.612 0.826 1.000 0.400 CB 1.450 6 residues pruned to eliminate duplicates Z: 7 12.373 1.605 0.865 0.841 1.000 0.667 CA 1.259 7 residues pruned to eliminate duplicates Z: 7 7.498 1.696 0.603 0.752 0.667 0.500 CA 1.349 7 residues pruned to eliminate duplicates Z: 44 29.881 2.130 0.463 0.408 1.000 0.628 CB 1.611 52 residues pruned to eliminate duplicates Z: 42 28.576 2.114 0.555 0.380 0.976 0.659 CB 1.581 42 residues pruned to eliminate duplicates Z: 42 26.234 2.157 0.395 0.376 0.951 0.634 CB 1.635 42 residues pruned to eliminate duplicates Z: 44 28.195 2.132 0.392 0.399 0.977 0.512 CB 1.650 44 residues pruned to eliminate duplicates Z: 38 24.838 2.058 0.408 0.424 0.973 0.676 CB 1.569 38 residues pruned to eliminate duplicates Z: 46 29.434 2.153 0.436 0.399 0.978 0.622 CB 1.615 46 residues pruned to eliminate duplicates Z: 42 26.288 2.156 0.427 0.390 0.927 0.561 CB 1.618 42 residues pruned to eliminate duplicates Z: 26 22.939 2.122 0.518 0.373 1.000 0.720 CB 1.632 26 residues pruned to eliminate duplicates Z: 42 29.952 2.122 0.609 0.378 1.000 0.561 CB 1.562 42 residues pruned to eliminate duplicates Z: 52 33.269 2.100 0.562 0.433 0.941 0.627 CB 1.616 52 residues pruned to eliminate duplicates Z: 44 34.303 2.151 0.585 0.449 1.000 0.605 CB 1.616 44 residues pruned to eliminate duplicates Z: 45 33.201 2.112 0.579 0.430 1.000 0.705 CB 1.614 45 residues pruned to eliminate duplicates Z: 42 29.487 2.146 0.532 0.428 0.976 0.585 CB 1.548 42 residues pruned to eliminate duplicates Z: 43 32.246 2.122 0.587 0.446 0.976 0.714 CB 1.600 43 residues pruned to eliminate duplicates Z: 54 32.533 2.120 0.565 0.446 0.906 0.585 CB 1.572 54 residues pruned to eliminate duplicates Z: 44 31.386 2.089 0.573 0.448 0.977 0.651 CB 1.573 44 residues pruned to eliminate duplicates Z: 45 32.831 2.098 0.592 0.432 1.000 0.659 CB 1.590 45 residues pruned to eliminate duplicates Z: 44 31.492 2.154 0.506 0.442 0.977 0.628 CB 1.610 44 residues pruned to eliminate duplicates Z: 45 30.016 2.065 0.621 0.438 0.932 0.636 CB 1.546 45 residues pruned to eliminate duplicates Z: 44 33.013 2.155 0.516 0.447 1.000 0.605 CB 1.627 44 residues pruned to eliminate duplicates Z: 12 17.302 1.989 0.521 0.564 1.000 0.545 CB 1.621 12 residues pruned to eliminate duplicates Z: 9 17.592 2.076 0.747 0.676 0.875 0.750 CB 1.666 9 residues pruned to eliminate duplicates Z: 8 13.054 2.113 0.598 0.536 0.857 0.714 CA 1.646 8 residues pruned to eliminate duplicates Z: 44 32.368 2.147 0.430 0.481 1.000 0.628 CB 1.640 44 residues pruned to eliminate duplicates Z: 18 24.296 2.076 0.990 0.544 0.824 0.588 CB 1.660 17 residues pruned to eliminate duplicates Z: 6 3.757 1.870 0.471 0.323 0.600 0.200 CB 1.236 6 residues pruned to eliminate duplicates Z: 9 11.567 2.013 0.866 0.423 0.750 0.375 CB 1.571 10 residues pruned to eliminate duplicates Z: 7 9.395 1.769 1.096 0.376 0.833 0.500 N 1.416 7 residues pruned to eliminate duplicates Z: 21 22.134 2.030 0.819 0.506 0.850 0.600 CB 1.567 5 residues pruned to eliminate duplicates 136 residues left after pruning, divided into chains as follows: A: 7 B: 18 C: 27 D: 84 CC for partial structure against native data = 33.07 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.518, Connect. = 0.781 for dens.mod. cycle 1 = 0.300, Contrast = 0.587, Connect. = 0.804 for dens.mod. cycle 2 = 0.300, Contrast = 0.692, Connect. = 0.834 for dens.mod. cycle 3 = 0.300, Contrast = 0.691, Connect. = 0.835 for dens.mod. cycle 4 = 0.300, Contrast = 0.696, Connect. = 0.837 for dens.mod. cycle 5 = 0.300, Contrast = 0.698, Connect. = 0.839 for dens.mod. cycle 6 = 0.300, Contrast = 0.701, Connect. = 0.841 for dens.mod. cycle 7 = 0.300, Contrast = 0.703, Connect. = 0.842 for dens.mod. cycle 8 = 0.300, Contrast = 0.703, Connect. = 0.843 for dens.mod. cycle 9 = 0.300, Contrast = 0.705, Connect. = 0.844 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.52 - 2.77 - 2.41 - 2.19 - 2.03 - 1.91 - 1.81 - 1.73 - 1.66 - 1.61 0.677 0.714 0.739 0.741 0.724 0.701 0.671 0.630 0.595 0.554 0.859 0.895 0.908 0.898 0.867 0.833 0.799 0.754 0.697 0.645 N 2893 2935 2934 2885 2905 2893 2994 2929 3056 2485 Estimated mean FOM = 0.676 Pseudo-free CC = 69.76 % Best trace (cycle 3 with CC 39.51%) was saved as ./2ozj-1.6-parrot-hancs/2ozj-1.6-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.7 - Setup, data input and phasing 7.8 - FFTs and peak-searches 21.5 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 775.1 - Tripeptide search 4335.7 - Chain tracing 0.0 - NCS analysis 9.0 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 16:01:33 Total time: 5150.62 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 86.29 Used memory is bytes: 19128136