null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:51:05 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: ./1vpz-2.1-parrot-noncs/1vpz-2.1-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vpz-2.1-parrot-noncs/1vpz-2.1-parrot-noncs.ins Phases from ./1vpz-2.1-parrot-noncs/1vpz-2.1-parrot-noncs.phi Native data from ./1vpz-2.1-parrot-noncs/1vpz-2.1-parrot-noncs.hkl Listing output to ./1vpz-2.1-parrot-noncs/1vpz-2.1-parrot-noncs.lst Phases output to ./1vpz-2.1-parrot-noncs/1vpz-2.1-parrot-noncs.phs Poly-Ala trace output to ./1vpz-2.1-parrot-noncs/1vpz-2.1-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: C 2 2 21 Allowed origin shift code: 5 8800 Reflections read from file ./1vpz-2.1-parrot-noncs/1vpz-2.1-parrot-noncs.phi 8800 Reflections read from file ./1vpz-2.1-parrot-noncs/1vpz-2.1-parrot-noncs.hkl 8800 Unique data, highest resolution = 2.051 Angstroms Anisotropic scaling: intensities multiplied by 0.002635h^2 +0.001815k^2 -0.000645l^2 +0.000000kl +0.000000hl +0.000000hk 43 Reflections with d > 2.251 and 0 in range 2.251 > d > 2.051 added Density sharpening factor set to 0.67 Fourier grid = 128 x 128 x 37 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.742 = 0.262, Contrast = 0.052, Connect. = 0.550 for dens.mod. cycle 1 = 0.284, Contrast = 0.205, Connect. = 0.621 for dens.mod. cycle 2 = 0.298, Contrast = 0.348, Connect. = 0.693 for dens.mod. cycle 3 = 0.300, Contrast = 0.429, Connect. = 0.729 for dens.mod. cycle 4 = 0.300, Contrast = 0.484, Connect. = 0.750 for dens.mod. cycle 5 = 0.300, Contrast = 0.516, Connect. = 0.761 for dens.mod. cycle 6 = 0.300, Contrast = 0.538, Connect. = 0.770 for dens.mod. cycle 7 = 0.300, Contrast = 0.554, Connect. = 0.774 for dens.mod. cycle 8 = 0.300, Contrast = 0.563, Connect. = 0.778 for dens.mod. cycle 9 = 0.300, Contrast = 0.571, Connect. = 0.782 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 610 peaks > 0.5 sigma used to seed fragment search Space for about 150 unique residues taking solvent into account 130 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 4.794 1.589 0.579 0.235 0.636 0.455 CB 1.232 B: 9 10.175 1.875 1.017 0.429 0.875 0.500 CB 1.170 C: 7 6.226 1.703 0.752 0.480 0.667 0.500 N 1.304 9 residues pruned to eliminate duplicates D: 7 9.641 1.765 0.825 0.603 0.833 0.667 CA 1.329 7 residues pruned to eliminate duplicates E: 8 5.368 1.574 1.176 0.439 0.714 0.571 N 0.883 F: 8 5.728 1.846 0.967 0.527 0.857 0.429 CB 0.677 8 residues pruned to eliminate duplicates G: 10 9.635 1.587 0.784 0.406 0.889 0.556 N 1.409 H: 15 7.082 1.667 0.718 0.331 0.786 0.429 CA 1.012 5 residues pruned to eliminate duplicates I: 8 8.764 1.894 0.774 0.584 0.857 0.714 CB 1.061 J: 7 4.430 1.636 0.410 0.809 0.833 0.667 CB 0.719 K: 6 3.580 1.226 0.892 0.468 0.800 0.800 N 0.891 6 residues pruned to eliminate duplicates L: 10 12.095 1.701 1.057 0.433 0.889 0.667 CB 1.389 12 residues pruned to eliminate duplicates M: 7 4.874 1.793 0.730 0.325 0.667 0.500 CB 1.167 N: 12 10.865 1.814 0.666 0.399 0.909 0.455 CB 1.327 9 residues pruned to eliminate duplicates O: 10 7.456 1.787 0.626 0.548 0.778 0.667 CB 1.050 P: 11 6.376 1.487 0.682 0.459 0.700 0.600 O 1.201 Q: 21 8.819 1.745 0.596 0.342 0.900 0.600 CB 0.935 7 residues pruned to eliminate duplicates R: 11 7.378 1.784 0.556 0.385 0.900 0.700 CB 1.055 11 residues pruned to eliminate duplicates S: 16 10.868 1.783 0.742 0.495 0.800 0.667 CB 1.135 16 residues pruned to eliminate duplicates T: 10 4.036 1.558 0.065 0.395 0.889 0.556 CB 1.019 U: 6 7.506 1.813 0.545 0.624 0.800 0.600 O 1.332 6 residues pruned to eliminate duplicates V: 9 4.757 1.699 0.515 0.297 0.750 0.625 CB 1.093 9 residues pruned to eliminate duplicates W: 12 10.771 1.805 0.772 0.455 0.727 0.545 CA 1.462 17 residues pruned to eliminate duplicates X: 10 7.970 1.797 0.582 0.428 0.889 0.667 CB 1.133 7 residues pruned to eliminate duplicates Y: 13 8.811 1.543 0.385 0.874 1.000 0.833 CB 0.867 Z: 6 2.324 1.688 0.421 0.541 0.600 0.600 CB 0.694 Z: 8 8.922 1.744 0.596 0.548 1.000 0.571 CA 1.156 8 residues pruned to eliminate duplicates Z: 7 4.666 1.493 0.592 0.369 0.833 0.333 CB 1.107 7 residues pruned to eliminate duplicates Z: 6 6.532 1.613 0.874 0.466 0.800 0.800 O 1.250 6 residues pruned to eliminate duplicates Z: 28 9.147 1.783 0.416 0.359 0.815 0.481 CB 0.996 32 residues pruned to eliminate duplicates Z: 9 5.340 1.539 1.020 0.366 0.750 0.625 N 0.935 Z: 8 8.463 1.639 0.970 0.659 1.000 0.857 CB 0.855 9 residues pruned to eliminate duplicates Z: 7 4.744 1.644 0.301 0.624 0.833 0.500 CB 0.966 Z: 12 4.226 1.486 0.041 0.390 0.818 0.545 CB 1.132 Z: 16 5.163 1.621 -0.008 0.553 0.800 0.667 CB 0.984 19 residues pruned to eliminate duplicates Z: 7 3.440 1.611 0.250 0.313 0.667 0.333 O 1.286 Z: 7 9.786 1.697 0.640 0.548 1.000 0.667 CB 1.370 7 residues pruned to eliminate duplicates Z: 9 5.034 1.672 0.048 0.900 1.000 0.875 CB 0.725 9 residues pruned to eliminate duplicates Z: 14 15.023 1.837 1.040 0.594 0.846 0.692 CB 1.201 26 residues pruned to eliminate duplicates Z: 7 4.166 1.586 0.354 0.839 0.833 0.667 CB 0.710 7 residues pruned to eliminate duplicates Z: 17 19.030 1.832 0.831 0.620 0.938 0.562 CB 1.350 14 residues pruned to eliminate duplicates Z: 9 11.876 1.696 1.004 0.491 1.000 0.625 CB 1.246 9 residues pruned to eliminate duplicates Z: 8 6.451 1.587 0.771 0.604 0.857 0.857 CB 0.916 Z: 9 3.824 1.610 0.267 0.207 0.875 0.500 N 1.072 9 residues pruned to eliminate duplicates Z: 12 6.514 1.661 0.256 0.326 0.909 0.727 CB 1.253 11 residues pruned to eliminate duplicates Z: 12 5.680 1.436 0.888 0.367 0.636 0.455 N 1.145 6 1.665 1.397 0.400 0.350 0.800 0.600 CB 0.560 ? Z: 8 6.624 1.578 0.509 0.572 0.857 0.714 CB 1.144 8 residues pruned to eliminate duplicates Z: 10 9.356 1.829 0.529 0.434 0.889 0.556 CB 1.343 10 residues pruned to eliminate duplicates Z: 13 10.580 1.755 0.520 0.512 0.917 0.500 CB 1.233 13 residues pruned to eliminate duplicates Z: 9 8.692 1.584 0.648 0.875 1.000 1.000 CB 0.856 10 residues pruned to eliminate duplicates Z: 7 4.664 1.419 0.271 0.765 0.833 0.667 CB 1.002 7 residues pruned to eliminate duplicates Z: 8 4.625 1.509 0.332 0.516 0.857 0.714 CB 0.999 8 residues pruned to eliminate duplicates Z: 7 12.127 1.814 0.448 0.802 1.000 1.000 CA 1.448 8 residues pruned to eliminate duplicates Z: 13 11.531 1.543 0.821 0.532 1.000 0.750 CB 1.148 9 residues pruned to eliminate duplicates Z: 9 6.913 1.586 0.504 0.863 1.000 0.875 CB 0.752 9 residues pruned to eliminate duplicates Z: 8 12.956 1.838 0.858 0.515 1.000 0.857 CB 1.413 9 residues pruned to eliminate duplicates Z: 6 4.132 1.483 0.571 0.598 0.600 0.600 C 1.204 Z: 11 8.469 1.575 0.387 0.540 0.900 0.700 CA 1.309 11 residues pruned to eliminate duplicates Z: 12 6.553 1.600 0.551 0.421 0.818 0.545 CB 1.057 10 residues pruned to eliminate duplicates Z: 7 4.247 1.538 0.852 0.268 0.667 0.500 CB 1.189 Z: 8 3.701 1.533 0.392 0.442 0.714 0.429 CB 0.974 8 residues pruned to eliminate duplicates Z: 9 7.296 1.525 0.513 0.786 0.875 0.500 CB 0.994 6 residues pruned to eliminate duplicates Z: 7 2.643 1.334 0.237 0.241 0.833 0.500 CB 1.059 Z: 12 3.318 1.587 0.107 0.222 0.818 0.273 CB 0.964 5 residues pruned to eliminate duplicates Z: 28 11.570 1.613 0.464 0.474 0.889 0.556 CB 1.089 29 residues pruned to eliminate duplicates Z: 11 4.197 1.403 0.393 0.391 0.700 0.400 CB 1.089 Z: 6 3.517 1.221 0.744 0.435 0.800 0.600 O 0.987 Z: 15 13.808 1.709 0.731 0.758 1.000 0.786 CB 0.992 15 residues pruned to eliminate duplicates Z: 10 9.967 1.662 0.607 0.860 1.000 0.778 CB 0.915 10 residues pruned to eliminate duplicates 100 residues left after pruning, divided into chains as follows: A: 10 B: 17 C: 17 D: 6 E: 26 F: 16 G: 8 CC for partial structure against native data = 38.97 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.445, Connect. = 0.743 for dens.mod. cycle 1 = 0.300, Contrast = 0.518, Connect. = 0.763 for dens.mod. cycle 2 = 0.300, Contrast = 0.612, Connect. = 0.793 for dens.mod. cycle 3 = 0.300, Contrast = 0.623, Connect. = 0.798 for dens.mod. cycle 4 = 0.300, Contrast = 0.632, Connect. = 0.800 for dens.mod. cycle 5 = 0.300, Contrast = 0.634, Connect. = 0.801 for dens.mod. cycle 6 = 0.300, Contrast = 0.637, Connect. = 0.803 for dens.mod. cycle 7 = 0.300, Contrast = 0.638, Connect. = 0.804 for dens.mod. cycle 8 = 0.300, Contrast = 0.638, Connect. = 0.804 for dens.mod. cycle 9 = 0.300, Contrast = 0.638, Connect. = 0.804 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 534 peaks > 0.5 sigma used to seed fragment search Space for about 150 unique residues taking solvent into account 126 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 10.826 1.968 0.480 0.318 0.818 0.364 O 1.674 B: 15 20.352 2.110 1.126 0.563 0.857 0.643 CB 1.331 8 residues pruned to eliminate duplicates C: 16 22.290 1.974 0.886 0.635 0.933 0.667 CB 1.459 12 residues pruned to eliminate duplicates D: 17 19.542 2.056 0.714 0.612 0.875 0.500 CB 1.425 E: 11 8.480 1.906 0.916 0.280 0.800 0.400 CB 1.177 F: 32 20.856 1.946 0.807 0.442 0.903 0.613 CB 1.253 31 residues pruned to eliminate duplicates G: 18 18.437 1.978 0.669 0.550 0.882 0.588 CA 1.463 18 residues pruned to eliminate duplicates H: 16 19.001 2.009 1.044 0.490 0.867 0.733 CB 1.393 16 residues pruned to eliminate duplicates I: 15 11.767 2.041 0.345 0.534 0.929 0.643 CB 1.193 J: 17 20.311 1.955 0.765 0.588 0.938 0.562 CB 1.443 15 residues pruned to eliminate duplicates K: 18 16.382 1.942 0.693 0.554 0.882 0.529 CB 1.300 18 residues pruned to eliminate duplicates L: 9 15.020 2.138 0.823 0.480 0.875 0.625 CB 1.588 9 residues pruned to eliminate duplicates M: 18 10.942 1.826 0.768 0.341 0.824 0.412 CB 1.187 18 residues pruned to eliminate duplicates N: 33 15.144 1.933 0.531 0.383 0.906 0.562 CB 1.131 27 residues pruned to eliminate duplicates O: 30 20.091 1.877 0.720 0.495 0.897 0.621 CB 1.295 35 residues pruned to eliminate duplicates P: 13 5.627 1.704 0.569 0.354 0.750 0.500 CB 0.949 Q: 10 14.140 1.806 0.495 0.895 1.000 1.000 CA 1.252 R: 8 2.868 1.523 0.410 0.428 0.714 0.429 CB 0.762 6 residues pruned to eliminate duplicates S: 9 11.625 1.521 0.532 0.895 1.000 0.750 CB 1.264 T: 14 18.039 1.790 0.534 0.885 1.000 0.769 CB 1.315 10 residues pruned to eliminate duplicates U: 12 12.137 1.877 0.752 0.327 0.909 0.545 CB 1.481 12 residues pruned to eliminate duplicates V: 10 15.184 1.767 0.711 0.901 1.000 1.000 CA 1.195 10 residues pruned to eliminate duplicates W: 38 14.762 1.921 0.392 0.467 0.892 0.595 CB 1.052 34 residues pruned to eliminate duplicates X: 37 21.737 1.998 0.637 0.430 0.944 0.694 CB 1.261 36 residues pruned to eliminate duplicates Y: 29 23.618 1.948 0.698 0.576 0.964 0.607 CB 1.301 26 residues pruned to eliminate duplicates Z: 37 21.018 1.936 0.701 0.492 0.917 0.667 CB 1.170 37 residues pruned to eliminate duplicates Z: 9 12.688 1.614 0.420 0.863 1.000 0.500 CB 1.436 9 residues pruned to eliminate duplicates Z: 16 10.511 1.464 0.570 0.798 0.933 0.733 CB 0.974 13 residues pruned to eliminate duplicates Z: 13 19.866 1.822 0.707 0.932 0.917 0.750 CB 1.404 12 residues pruned to eliminate duplicates Z: 15 12.819 1.897 0.774 0.465 0.786 0.571 CB 1.343 53 residues pruned to eliminate duplicates Z: 13 17.228 1.765 0.583 0.908 0.917 0.667 CA 1.378 13 residues pruned to eliminate duplicates Z: 13 9.249 1.831 0.626 0.512 0.833 0.667 CB 1.063 13 residues pruned to eliminate duplicates Z: 22 13.775 1.856 0.746 0.370 0.810 0.429 CB 1.317 22 residues pruned to eliminate duplicates Z: 14 16.229 1.772 0.525 0.876 0.923 0.769 CA 1.312 14 residues pruned to eliminate duplicates Z: 14 17.979 1.772 0.592 0.899 1.000 0.846 CA 1.263 14 residues pruned to eliminate duplicates Z: 13 10.946 1.475 0.573 0.870 0.917 0.667 CB 1.084 12 residues pruned to eliminate duplicates Z: 8 2.666 1.445 0.492 0.345 0.857 0.429 CB 0.645 Z: 9 11.277 2.024 0.454 0.581 1.000 0.750 CB 1.254 Z: 18 20.295 2.059 0.919 0.583 0.882 0.588 CB 1.303 18 residues pruned to eliminate duplicates Z: 9 20.875 1.918 0.918 0.918 1.000 0.625 CA 1.416 9 residues pruned to eliminate duplicates Z: 6 5.721 1.759 0.534 0.614 0.600 0.400 C 1.418 Z: 9 16.183 1.946 0.712 0.676 0.875 0.875 CB 1.668 9 residues pruned to eliminate duplicates Z: 18 14.309 1.965 0.470 0.525 0.941 0.824 CB 1.245 12 residues pruned to eliminate duplicates Z: 16 21.206 1.965 1.006 0.550 0.933 0.733 CB 1.417 16 residues pruned to eliminate duplicates Z: 13 10.485 1.489 0.503 0.858 0.917 0.583 CB 1.087 13 residues pruned to eliminate duplicates Z: 12 17.289 1.896 0.694 0.915 0.909 0.636 CB 1.262 12 residues pruned to eliminate duplicates Z: 7 11.667 1.701 0.852 0.660 1.000 0.833 O 1.304 Z: 19 16.800 1.960 0.815 0.552 0.833 0.611 CB 1.270 19 residues pruned to eliminate duplicates Z: 37 23.921 1.954 0.806 0.467 0.917 0.583 CB 1.275 37 residues pruned to eliminate duplicates Z: 21 7.001 1.653 0.643 0.273 0.750 0.450 CB 0.995 21 residues pruned to eliminate duplicates Z: 16 16.345 2.001 0.707 0.596 0.933 0.733 CB 1.208 16 residues pruned to eliminate duplicates Z: 20 11.130 1.862 0.315 0.441 0.947 0.684 CB 1.170 20 residues pruned to eliminate duplicates Z: 12 3.104 1.660 -0.028 0.285 0.818 0.727 CB 0.903 Z: 13 20.575 1.886 0.658 0.872 1.000 0.500 CA 1.385 13 residues pruned to eliminate duplicates Z: 17 14.388 1.947 0.469 0.546 1.000 0.750 CB 1.202 17 residues pruned to eliminate duplicates Z: 28 20.154 1.816 0.600 0.584 0.963 0.630 CB 1.278 28 residues pruned to eliminate duplicates Z: 19 9.178 1.769 0.543 0.455 0.722 0.444 CB 1.149 19 residues pruned to eliminate duplicates Z: 12 11.215 1.799 0.532 0.596 0.818 0.636 CB 1.368 12 residues pruned to eliminate duplicates Z: 10 5.907 1.659 0.342 0.489 0.889 0.556 CB 1.006 Z: 25 13.633 1.919 0.454 0.422 0.917 0.625 CB 1.180 15 residues pruned to eliminate duplicates Z: 17 14.904 1.948 0.591 0.478 0.875 0.688 CB 1.405 17 residues pruned to eliminate duplicates Z: 8 6.294 1.816 0.218 0.516 1.000 0.714 CB 1.058 12 residues pruned to eliminate duplicates Z: 13 15.854 1.852 0.523 0.837 0.917 0.583 CB 1.324 13 residues pruned to eliminate duplicates Z: 9 6.863 1.693 0.384 0.554 0.750 0.625 N 1.310 Z: 6 10.644 1.983 0.533 0.571 1.000 0.600 CA 1.462 6 residues pruned to eliminate duplicates Z: 6 4.396 1.598 0.714 0.544 0.800 0.400 CB 0.859 Z: 6 4.986 1.546 0.605 0.484 1.000 1.000 CA 0.913 6 residues pruned to eliminate duplicates Z: 28 18.213 1.934 0.583 0.504 0.926 0.593 CB 1.231 25 residues pruned to eliminate duplicates Z: 7 4.186 2.001 0.353 0.308 0.667 0.667 CB 1.173 7 residues pruned to eliminate duplicates Z: 22 11.644 1.797 0.530 0.428 0.857 0.762 CB 1.162 22 residues pruned to eliminate duplicates Z: 14 10.835 1.430 0.666 0.871 1.000 0.846 CB 0.920 14 residues pruned to eliminate duplicates Z: 11 7.438 1.748 0.499 0.351 0.900 0.700 CB 1.172 11 residues pruned to eliminate duplicates Z: 9 15.947 1.810 1.142 0.621 1.000 0.750 CA 1.298 9 residues pruned to eliminate duplicates Z: 7 3.841 1.769 -0.327 0.780 1.000 0.667 CB 1.029 Z: 23 17.458 1.926 0.439 0.531 0.955 0.682 CB 1.365 24 residues pruned to eliminate duplicates Z: 19 12.956 1.864 0.675 0.436 0.889 0.667 CB 1.175 19 residues pruned to eliminate duplicates Z: 11 4.517 1.599 0.767 0.295 0.600 0.400 CB 1.060 18 residues pruned to eliminate duplicates Z: 13 22.485 1.850 0.775 0.872 1.000 0.500 CA 1.441 13 residues pruned to eliminate duplicates Z: 8 4.697 1.584 0.591 0.588 0.857 0.571 CB 0.755 Z: 11 7.018 1.865 0.418 0.516 0.900 0.600 CB 0.917 11 residues pruned to eliminate duplicates Z: 56 27.404 1.929 0.644 0.481 0.927 0.655 CB 1.281 56 residues pruned to eliminate duplicates Z: 23 16.246 1.815 0.848 0.455 0.818 0.636 CB 1.321 23 residues pruned to eliminate duplicates Z: 10 3.873 1.454 0.350 0.298 0.778 0.444 CA 1.061 10 residues pruned to eliminate duplicates Z: 9 8.172 1.891 0.652 0.332 0.750 0.625 O 1.483 9 residues pruned to eliminate duplicates Z: 19 15.084 1.877 0.828 0.470 0.778 0.556 CB 1.374 19 residues pruned to eliminate duplicates Z: 10 8.774 1.765 0.922 0.290 0.889 0.444 CB 1.228 10 residues pruned to eliminate duplicates Z: 48 23.328 1.958 0.602 0.489 0.894 0.532 CB 1.227 75 residues pruned to eliminate duplicates Z: 17 19.093 2.038 0.764 0.564 0.938 0.562 CB 1.331 17 residues pruned to eliminate duplicates Z: 9 12.329 2.067 0.606 0.453 1.000 0.625 CB 1.378 Z: 13 13.906 1.887 0.613 0.564 0.833 0.583 CB 1.488 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 10.335 1.898 0.817 0.443 0.900 0.500 CB 1.117 11 residues pruned to eliminate duplicates Z: 13 10.398 1.923 0.782 0.471 0.833 0.667 CB 1.083 13 residues pruned to eliminate duplicates Z: 21 18.928 1.964 0.871 0.471 0.900 0.750 CB 1.318 21 residues pruned to eliminate duplicates Z: 29 19.632 1.924 0.740 0.558 0.857 0.500 CB 1.222 29 residues pruned to eliminate duplicates Z: 24 18.404 1.895 1.023 0.439 0.870 0.696 CB 1.225 24 residues pruned to eliminate duplicates Z: 55 35.017 1.975 0.898 0.537 0.926 0.648 CB 1.324 55 residues pruned to eliminate duplicates Z: 7 5.630 1.427 0.810 0.388 1.000 0.667 CB 1.002 7 residues pruned to eliminate duplicates Z: 14 14.564 2.011 0.866 0.536 0.769 0.615 CB 1.351 14 residues pruned to eliminate duplicates Z: 18 16.025 1.812 0.825 0.465 0.882 0.471 CA 1.380 18 residues pruned to eliminate duplicates Z: 17 15.258 1.940 0.671 0.554 0.812 0.500 CB 1.375 17 residues pruned to eliminate duplicates Z: 16 16.160 1.947 0.785 0.526 0.867 0.600 CA 1.350 16 residues pruned to eliminate duplicates Z: 19 18.172 1.999 0.703 0.531 0.889 0.556 CB 1.373 19 residues pruned to eliminate duplicates Z: 19 14.391 1.816 0.635 0.518 0.778 0.500 CB 1.443 19 residues pruned to eliminate duplicates Z: 21 13.577 1.890 0.682 0.488 0.800 0.450 CB 1.208 21 residues pruned to eliminate duplicates Z: 16 14.746 1.896 0.730 0.525 0.800 0.600 CB 1.415 16 residues pruned to eliminate duplicates Z: 20 15.103 1.917 0.636 0.549 0.842 0.579 CB 1.251 20 residues pruned to eliminate duplicates Z: 8 7.719 1.722 0.932 0.544 0.857 0.714 CB 0.979 Z: 6 7.239 1.732 0.740 0.467 0.800 0.800 CA 1.388 6 residues pruned to eliminate duplicates Z: 16 15.634 2.037 0.808 0.524 0.867 0.733 CB 1.235 16 residues pruned to eliminate duplicates Z: 20 14.448 2.037 0.633 0.476 0.842 0.632 CB 1.212 20 residues pruned to eliminate duplicates Z: 16 15.643 2.008 0.814 0.510 0.800 0.733 CB 1.372 16 residues pruned to eliminate duplicates Z: 15 15.008 2.064 0.678 0.559 0.857 0.714 CB 1.276 15 residues pruned to eliminate duplicates Z: 15 18.859 2.099 0.828 0.480 0.929 0.643 CB 1.444 15 residues pruned to eliminate duplicates Z: 40 23.504 1.928 0.821 0.478 0.897 0.513 CB 1.221 40 residues pruned to eliminate duplicates Z: 11 12.420 1.842 1.038 0.530 0.700 0.600 CB 1.452 11 residues pruned to eliminate duplicates Z: 9 11.203 2.014 0.844 0.393 0.750 0.500 O 1.593 9 residues pruned to eliminate duplicates Z: 13 10.211 1.955 0.450 0.376 0.833 0.333 CB 1.425 13 residues pruned to eliminate duplicates Z: 9 3.251 1.610 0.461 0.270 0.625 0.500 N 1.015 Z: 6 5.809 1.669 0.722 0.461 1.000 0.600 CA 0.941 6 residues pruned to eliminate duplicates Z: 19 17.066 1.943 0.773 0.473 0.833 0.556 CB 1.439 19 residues pruned to eliminate duplicates Z: 32 13.287 1.849 0.536 0.322 0.774 0.452 CB 1.320 32 residues pruned to eliminate duplicates Z: 27 16.488 1.946 0.660 0.463 0.923 0.615 CB 1.126 9 residues pruned to eliminate duplicates Z: 6 9.165 1.801 1.028 0.485 1.000 0.800 CA 1.140 6 residues pruned to eliminate duplicates Z: 6 6.485 1.658 0.733 0.376 1.000 1.000 N 1.152 6 residues pruned to eliminate duplicates Z: 16 12.885 2.065 0.533 0.371 0.867 0.533 CB 1.393 16 residues pruned to eliminate duplicates Z: 28 18.620 1.994 0.671 0.429 0.889 0.481 CB 1.303 28 residues pruned to eliminate duplicates Z: 9 4.379 1.944 0.848 0.292 0.625 0.500 CB 0.871 9 residues pruned to eliminate duplicates Z: 11 10.617 2.105 0.492 0.378 0.800 0.500 CB 1.523 11 residues pruned to eliminate duplicates Z: 18 10.605 1.968 0.227 0.426 0.941 0.647 CB 1.222 18 residues pruned to eliminate duplicates Z: 54 17.889 1.872 0.365 0.408 0.887 0.566 CB 1.194 81 residues pruned to eliminate duplicates Z: 16 13.246 2.027 0.364 0.466 1.000 0.600 CB 1.281 Z: 6 4.614 1.502 1.126 0.476 1.000 0.800 CB 0.662 6 residues pruned to eliminate duplicates Z: 14 17.365 2.066 0.729 0.542 1.000 0.846 CB 1.294 14 residues pruned to eliminate duplicates Z: 6 6.028 1.876 0.495 0.447 1.000 0.400 CB 1.016 6 residues pruned to eliminate duplicates Z: 28 16.616 2.008 0.457 0.450 0.926 0.593 CB 1.243 16 residues pruned to eliminate duplicates Z: 6 6.533 1.546 0.592 0.684 1.000 0.400 CA 1.002 6 residues pruned to eliminate duplicates Z: 35 17.327 1.929 0.462 0.421 0.912 0.676 CB 1.255 36 residues pruned to eliminate duplicates Z: 7 5.422 1.919 0.073 0.464 1.000 0.667 CB 1.115 7 residues pruned to eliminate duplicates Z: 24 21.492 1.854 0.701 0.596 0.957 0.522 CB 1.356 24 residues pruned to eliminate duplicates Z: 25 24.106 1.896 0.734 0.591 0.958 0.667 CB 1.432 25 residues pruned to eliminate duplicates Z: 30 23.677 1.903 0.648 0.596 0.966 0.724 CB 1.325 30 residues pruned to eliminate duplicates Z: 24 23.263 1.870 0.788 0.617 0.957 0.652 CA 1.357 24 residues pruned to eliminate duplicates Z: 26 18.333 1.779 0.564 0.587 0.960 0.640 CB 1.263 26 residues pruned to eliminate duplicates Z: 54 32.355 2.005 0.723 0.525 0.943 0.698 CB 1.331 54 residues pruned to eliminate duplicates Z: 14 19.239 1.914 0.784 0.689 0.923 0.615 CA 1.424 14 residues pruned to eliminate duplicates Z: 14 15.928 1.852 0.474 0.809 1.000 0.615 CA 1.236 14 residues pruned to eliminate duplicates Z: 41 25.844 1.908 0.673 0.534 0.950 0.625 CB 1.303 41 residues pruned to eliminate duplicates Z: 30 23.871 1.905 0.689 0.605 0.931 0.724 CB 1.339 30 residues pruned to eliminate duplicates Z: 46 24.918 1.885 0.637 0.501 0.911 0.644 CB 1.319 46 residues pruned to eliminate duplicates Z: 29 26.561 1.968 0.652 0.638 0.964 0.857 CB 1.406 29 residues pruned to eliminate duplicates Z: 25 23.891 1.866 0.708 0.628 1.000 0.833 CB 1.356 25 residues pruned to eliminate duplicates Z: 15 21.851 1.824 0.959 0.761 1.000 0.786 CB 1.296 15 residues pruned to eliminate duplicates Z: 12 6.924 1.656 0.588 0.571 0.818 0.455 CB 0.906 12 residues pruned to eliminate duplicates Z: 13 10.513 1.647 0.865 0.472 0.833 0.250 CB 1.220 8 residues pruned to eliminate duplicates Z: 14 8.697 1.421 0.556 0.844 0.923 0.385 CB 0.879 13 residues pruned to eliminate duplicates Z: 12 17.037 1.612 0.981 0.918 1.000 0.727 CB 1.134 14 residues pruned to eliminate duplicates Z: 13 14.212 1.549 0.881 0.878 0.917 0.583 CB 1.115 12 residues pruned to eliminate duplicates 114 residues left after pruning, divided into chains as follows: A: 70 B: 32 C: 12 CC for partial structure against native data = 43.35 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.437, Connect. = 0.752 for dens.mod. cycle 1 = 0.300, Contrast = 0.501, Connect. = 0.773 for dens.mod. cycle 2 = 0.300, Contrast = 0.592, Connect. = 0.796 for dens.mod. cycle 3 = 0.300, Contrast = 0.604, Connect. = 0.797 for dens.mod. cycle 4 = 0.300, Contrast = 0.617, Connect. = 0.800 for dens.mod. cycle 5 = 0.300, Contrast = 0.621, Connect. = 0.800 for dens.mod. cycle 6 = 0.300, Contrast = 0.627, Connect. = 0.802 for dens.mod. cycle 7 = 0.300, Contrast = 0.628, Connect. = 0.802 for dens.mod. cycle 8 = 0.300, Contrast = 0.631, Connect. = 0.803 for dens.mod. cycle 9 = 0.300, Contrast = 0.632, Connect. = 0.804 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 510 peaks > 0.5 sigma used to seed fragment search Space for about 150 unique residues taking solvent into account 125 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 9.013 1.987 0.596 0.428 0.875 0.625 CB 1.237 B: 8 13.985 2.012 1.081 0.425 0.857 0.714 O 1.593 C: 32 16.977 1.993 0.521 0.412 0.871 0.548 CB 1.267 9 residues pruned to eliminate duplicates D: 14 14.023 1.989 0.669 0.502 0.769 0.538 CB 1.520 13 residues pruned to eliminate duplicates E: 18 16.208 1.842 0.771 0.478 0.882 0.588 CB 1.398 F: 41 31.665 1.938 0.866 0.557 0.975 0.600 CB 1.343 G: 14 6.876 1.721 0.598 0.326 0.769 0.692 CB 1.092 14 residues pruned to eliminate duplicates H: 19 15.440 1.868 0.744 0.506 0.833 0.500 CB 1.333 19 residues pruned to eliminate duplicates I: 14 15.722 2.077 0.547 0.582 1.000 0.769 CB 1.254 13 residues pruned to eliminate duplicates J: 21 20.692 1.982 0.887 0.445 0.950 0.450 CB 1.378 21 residues pruned to eliminate duplicates K: 12 16.001 1.880 0.467 0.893 0.909 0.727 CB 1.382 12 residues pruned to eliminate duplicates L: 10 16.050 1.771 0.483 0.843 1.000 0.889 CA 1.517 M: 14 14.345 2.054 0.449 0.538 1.000 0.692 CB 1.289 14 residues pruned to eliminate duplicates N: 26 17.416 1.935 0.824 0.426 0.880 0.560 CB 1.212 26 residues pruned to eliminate duplicates O: 19 9.411 1.602 0.678 0.360 0.722 0.444 CB 1.330 23 residues pruned to eliminate duplicates P: 13 16.998 1.831 0.457 0.873 1.000 0.917 CA 1.339 13 residues pruned to eliminate duplicates Q: 12 12.990 1.641 0.344 0.908 0.909 0.727 CB 1.386 10 residues pruned to eliminate duplicates R: 14 20.925 1.805 0.753 0.911 1.000 0.692 CB 1.299 14 residues pruned to eliminate duplicates S: 16 11.967 1.962 0.614 0.517 0.800 0.667 CB 1.199 T: 10 13.171 1.717 0.397 0.834 1.000 0.889 CA 1.372 10 residues pruned to eliminate duplicates U: 14 12.739 1.937 0.553 0.481 0.846 0.462 CB 1.414 14 residues pruned to eliminate duplicates V: 12 17.299 1.930 0.283 0.921 1.000 0.818 CA 1.482 12 residues pruned to eliminate duplicates W: 12 14.501 1.644 0.485 0.856 1.000 0.818 CB 1.321 12 residues pruned to eliminate duplicates X: 14 20.364 1.789 0.726 0.884 1.000 0.615 CB 1.322 14 residues pruned to eliminate duplicates Y: 13 15.336 1.829 0.602 0.618 0.917 0.750 CB 1.475 13 residues pruned to eliminate duplicates Z: 14 16.868 1.787 0.543 0.860 0.923 0.538 CB 1.352 14 residues pruned to eliminate duplicates Z: 47 24.810 1.884 0.704 0.476 0.891 0.609 CB 1.309 47 residues pruned to eliminate duplicates Z: 12 18.874 1.882 0.489 0.915 1.000 0.909 CA 1.435 12 residues pruned to eliminate duplicates Z: 21 14.710 1.899 0.570 0.526 0.850 0.550 CB 1.265 27 residues pruned to eliminate duplicates Z: 16 7.713 1.767 0.434 0.428 0.800 0.400 CB 1.059 Z: 17 16.293 1.975 0.497 0.529 1.000 0.625 CB 1.338 16 residues pruned to eliminate duplicates Z: 6 13.142 1.933 0.732 0.649 1.000 0.800 N 1.528 Z: 15 17.521 1.984 0.755 0.568 0.857 0.786 CB 1.470 15 residues pruned to eliminate duplicates Z: 31 25.996 1.894 0.783 0.630 0.967 0.767 CB 1.286 31 residues pruned to eliminate duplicates Z: 19 18.168 1.942 0.725 0.596 0.944 0.667 CB 1.235 22 residues pruned to eliminate duplicates Z: 32 18.619 2.010 0.556 0.403 0.871 0.484 CB 1.360 32 residues pruned to eliminate duplicates Z: 8 16.654 2.049 0.597 0.821 1.000 1.000 CB 1.456 8 residues pruned to eliminate duplicates Z: 20 15.312 1.929 0.571 0.561 0.789 0.632 CB 1.383 20 residues pruned to eliminate duplicates Z: 39 30.213 1.986 0.808 0.581 0.974 0.711 CB 1.296 39 residues pruned to eliminate duplicates Z: 11 5.217 1.801 0.375 0.367 0.900 0.400 CB 0.854 12 residues pruned to eliminate duplicates Z: 18 14.078 1.971 0.695 0.481 0.824 0.765 CB 1.264 18 residues pruned to eliminate duplicates Z: 6 7.346 1.740 0.862 0.646 0.800 0.800 CB 1.106 Z: 14 15.845 1.714 0.463 0.878 1.000 0.923 CA 1.273 14 residues pruned to eliminate duplicates Z: 15 11.922 1.861 0.721 0.511 0.857 0.643 CB 1.148 15 residues pruned to eliminate duplicates Z: 33 21.250 1.992 0.763 0.422 0.906 0.719 CB 1.281 34 residues pruned to eliminate duplicates Z: 11 9.546 1.810 0.625 0.532 0.900 0.600 CB 1.105 11 residues pruned to eliminate duplicates Z: 6 5.891 1.680 0.751 0.545 0.800 0.600 CB 1.071 6 residues pruned to eliminate duplicates Z: 7 7.219 1.680 0.760 0.534 0.667 0.667 C 1.446 7 residues pruned to eliminate duplicates Z: 17 12.787 1.916 0.358 0.452 1.000 0.625 CB 1.291 17 residues pruned to eliminate duplicates Z: 10 6.983 1.845 0.594 0.213 0.778 0.222 N 1.427 Z: 25 15.560 1.904 0.551 0.535 0.917 0.583 CB 1.134 25 residues pruned to eliminate duplicates Z: 15 9.465 1.876 0.564 0.391 0.786 0.429 CB 1.232 15 residues pruned to eliminate duplicates Z: 6 3.264 1.914 -0.239 0.463 1.000 0.600 CB 1.041 6 residues pruned to eliminate duplicates Z: 25 16.238 1.994 0.611 0.442 0.875 0.708 CB 1.252 25 residues pruned to eliminate duplicates Z: 48 24.156 1.894 0.791 0.431 0.872 0.660 CB 1.279 82 residues pruned to eliminate duplicates Z: 26 24.383 2.020 0.905 0.494 0.920 0.680 CB 1.385 26 residues pruned to eliminate duplicates Z: 33 23.086 1.974 0.673 0.431 0.969 0.719 CB 1.370 33 residues pruned to eliminate duplicates Z: 9 5.268 1.682 0.626 0.305 0.625 0.500 N 1.353 Z: 16 12.808 1.792 0.590 0.529 0.867 0.600 CB 1.301 14 residues pruned to eliminate duplicates Z: 17 12.142 1.732 0.669 0.425 0.875 0.625 CB 1.297 17 residues pruned to eliminate duplicates Z: 10 5.487 1.663 -0.096 0.596 1.000 0.556 CB 1.110 Z: 54 31.606 1.926 0.858 0.514 0.925 0.604 CB 1.293 54 residues pruned to eliminate duplicates Z: 8 4.631 1.869 -0.145 0.607 0.857 0.714 CB 1.154 7 residues pruned to eliminate duplicates Z: 13 9.531 1.969 0.272 0.468 0.917 0.500 CB 1.238 5 residues pruned to eliminate duplicates Z: 13 10.330 1.471 0.749 0.878 0.917 0.583 CB 0.917 12 residues pruned to eliminate duplicates Z: 11 9.532 1.683 0.786 0.542 1.000 0.700 CB 0.962 Z: 23 20.347 1.833 0.703 0.652 0.955 0.864 CA 1.264 23 residues pruned to eliminate duplicates Z: 11 8.960 1.692 0.273 0.880 0.900 0.700 CB 1.059 11 residues pruned to eliminate duplicates Z: 14 18.011 2.109 0.732 0.529 0.923 0.692 CB 1.440 13 residues pruned to eliminate duplicates Z: 6 2.130 1.481 0.023 0.188 1.000 0.400 CB 0.914 Z: 41 20.925 1.878 0.507 0.466 0.900 0.575 CB 1.344 33 residues pruned to eliminate duplicates Z: 12 13.875 1.634 0.530 0.881 1.000 0.455 CB 1.211 13 residues pruned to eliminate duplicates Z: 6 12.222 1.884 0.511 0.782 1.000 0.800 N 1.498 Z: 14 16.343 1.787 0.388 0.893 0.923 0.769 CA 1.422 14 residues pruned to eliminate duplicates Z: 9 5.004 1.708 0.084 0.570 0.875 0.500 CB 1.020 10 residues pruned to eliminate duplicates Z: 36 16.829 1.873 0.744 0.418 0.800 0.571 CB 1.185 36 residues pruned to eliminate duplicates Z: 12 15.980 1.604 0.766 0.889 0.909 0.727 CB 1.348 12 residues pruned to eliminate duplicates Z: 10 14.981 1.713 0.759 0.903 0.889 0.222 CB 1.329 10 residues pruned to eliminate duplicates Z: 8 6.407 1.183 1.152 0.753 1.000 0.571 O 0.759 8 residues pruned to eliminate duplicates Z: 9 5.302 1.592 0.529 0.400 0.750 0.625 CB 1.141 8 residues pruned to eliminate duplicates Z: 32 16.747 1.875 0.690 0.419 0.839 0.645 CB 1.232 32 residues pruned to eliminate duplicates Z: 8 10.954 1.819 0.877 0.604 0.857 0.714 CB 1.282 8 residues pruned to eliminate duplicates Z: 20 7.303 1.545 0.464 0.522 0.737 0.526 CB 0.984 20 residues pruned to eliminate duplicates Z: 12 11.549 1.605 0.495 0.885 0.909 0.364 CB 1.152 12 residues pruned to eliminate duplicates Z: 11 6.875 1.832 0.659 0.415 0.700 0.600 CB 1.116 11 residues pruned to eliminate duplicates Z: 16 14.598 1.990 0.685 0.434 0.933 0.733 CB 1.290 16 residues pruned to eliminate duplicates Z: 10 14.752 1.978 0.949 0.570 0.889 0.889 CA 1.341 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 18 17.486 1.864 0.801 0.541 0.882 0.588 CA 1.375 18 residues pruned to eliminate duplicates Z: 19 17.793 1.963 0.676 0.540 0.944 0.556 CB 1.299 21 residues pruned to eliminate duplicates Z: 6 3.529 1.386 0.854 0.293 0.800 0.400 C 0.969 6 residues pruned to eliminate duplicates Z: 14 20.757 2.009 0.944 0.648 0.923 0.769 CB 1.390 14 residues pruned to eliminate duplicates Z: 13 13.226 1.991 0.699 0.540 0.750 0.583 CB 1.447 13 residues pruned to eliminate duplicates Z: 22 16.628 1.826 0.829 0.516 0.905 0.619 CB 1.183 20 residues pruned to eliminate duplicates Z: 6 7.817 1.646 0.793 0.405 1.000 0.400 CA 1.309 6 residues pruned to eliminate duplicates Z: 19 16.153 1.950 0.662 0.543 0.889 0.722 CB 1.267 19 residues pruned to eliminate duplicates Z: 20 14.011 1.820 0.739 0.459 0.842 0.579 CB 1.257 20 residues pruned to eliminate duplicates Z: 11 15.909 2.029 0.581 0.580 0.900 0.800 CB 1.613 11 residues pruned to eliminate duplicates Z: 14 12.731 1.828 0.562 0.477 0.923 0.615 CA 1.372 15 residues pruned to eliminate duplicates Z: 7 6.213 1.560 0.588 0.421 1.000 0.667 CB 1.112 7 residues pruned to eliminate duplicates Z: 33 20.830 1.864 0.686 0.481 0.906 0.688 CB 1.318 33 residues pruned to eliminate duplicates Z: 7 4.465 1.874 0.200 0.304 1.000 0.667 CB 1.009 7 residues pruned to eliminate duplicates Z: 29 23.051 1.984 0.749 0.492 0.929 0.643 CB 1.363 29 residues pruned to eliminate duplicates Z: 57 33.092 1.968 0.787 0.538 0.929 0.571 CB 1.305 57 residues pruned to eliminate duplicates Z: 33 17.943 1.852 0.609 0.481 0.844 0.500 CB 1.287 33 residues pruned to eliminate duplicates Z: 6 3.300 1.348 1.094 0.330 0.600 0.400 CA 1.050 6 residues pruned to eliminate duplicates Z: 26 25.595 2.045 0.964 0.511 0.920 0.640 CB 1.370 26 residues pruned to eliminate duplicates Z: 30 21.386 1.954 0.884 0.493 0.862 0.586 CB 1.260 30 residues pruned to eliminate duplicates Z: 12 16.658 1.844 1.130 0.520 1.000 0.545 CA 1.253 12 residues pruned to eliminate duplicates Z: 41 26.957 1.934 0.816 0.522 0.950 0.625 CB 1.250 41 residues pruned to eliminate duplicates Z: 32 24.173 2.008 0.910 0.459 0.903 0.645 CB 1.307 32 residues pruned to eliminate duplicates Z: 16 14.426 1.869 1.026 0.404 0.867 0.667 CA 1.255 16 residues pruned to eliminate duplicates Z: 43 23.081 1.969 0.744 0.451 0.857 0.524 CB 1.272 43 residues pruned to eliminate duplicates Z: 56 25.542 1.954 0.676 0.389 0.927 0.564 CB 1.275 56 residues pruned to eliminate duplicates Z: 40 30.751 1.947 0.807 0.554 0.974 0.590 CA 1.363 40 residues pruned to eliminate duplicates Z: 6 3.577 1.488 0.344 0.419 0.800 0.600 N 1.087 6 residues pruned to eliminate duplicates Z: 54 25.087 1.919 0.681 0.422 0.887 0.547 CB 1.307 54 residues pruned to eliminate duplicates Z: 55 31.688 1.975 0.794 0.518 0.944 0.574 CB 1.265 55 residues pruned to eliminate duplicates Z: 14 10.501 1.881 0.848 0.437 0.846 0.615 CB 1.057 14 residues pruned to eliminate duplicates Z: 53 26.316 1.951 0.687 0.437 0.942 0.673 CB 1.256 54 residues pruned to eliminate duplicates Z: 8 2.839 1.464 0.295 0.303 0.714 0.429 CA 0.986 8 residues pruned to eliminate duplicates Z: 28 21.195 1.981 0.717 0.554 0.926 0.704 CB 1.228 28 residues pruned to eliminate duplicates Z: 40 29.443 1.938 0.898 0.517 0.923 0.641 CB 1.365 40 residues pruned to eliminate duplicates Z: 7 4.774 1.586 0.481 0.409 0.833 0.167 CA 1.095 7 residues pruned to eliminate duplicates Z: 23 17.524 1.868 0.725 0.582 0.864 0.591 CB 1.241 23 residues pruned to eliminate duplicates Z: 15 22.577 1.855 0.874 0.759 1.000 0.643 CA 1.379 15 residues pruned to eliminate duplicates Z: 13 18.834 1.901 0.787 0.737 1.000 0.333 CA 1.294 13 residues pruned to eliminate duplicates Z: 24 22.530 1.840 0.818 0.662 0.957 0.609 CB 1.263 24 residues pruned to eliminate duplicates Z: 15 21.529 1.853 0.921 0.732 0.929 0.714 CB 1.413 15 residues pruned to eliminate duplicates Z: 55 36.802 1.995 0.844 0.576 0.963 0.722 CB 1.314 55 residues pruned to eliminate duplicates Z: 15 20.464 1.721 0.804 0.901 1.000 0.786 CB 1.257 15 residues pruned to eliminate duplicates Z: 16 20.936 1.795 0.952 0.699 1.000 0.867 CB 1.287 16 residues pruned to eliminate duplicates Z: 47 31.088 1.944 0.773 0.533 0.957 0.630 CB 1.347 47 residues pruned to eliminate duplicates Z: 55 35.599 1.995 0.835 0.552 0.944 0.667 CB 1.331 55 residues pruned to eliminate duplicates Z: 47 26.846 1.903 0.748 0.509 0.957 0.630 CB 1.233 47 residues pruned to eliminate duplicates Z: 23 25.068 1.886 0.846 0.643 1.000 0.545 CB 1.343 23 residues pruned to eliminate duplicates Z: 15 19.802 1.775 0.763 0.862 0.929 0.643 CB 1.338 15 residues pruned to eliminate duplicates Z: 21 15.145 1.869 0.780 0.477 0.850 0.450 CB 1.226 20 residues pruned to eliminate duplicates Z: 6 5.014 2.084 0.168 0.300 0.800 0.400 CB 1.440 Z: 6 8.957 1.859 1.120 0.349 0.800 0.800 O 1.497 Z: 6 6.961 1.687 1.048 0.410 0.800 0.600 N 1.237 Z: 6 4.377 1.759 0.265 0.321 0.800 0.800 N 1.339 6 residues pruned to eliminate duplicates Z: 18 13.029 1.994 0.421 0.431 0.882 0.647 CB 1.357 18 residues pruned to eliminate duplicates Z: 25 13.076 1.951 0.544 0.352 0.875 0.583 CB 1.188 25 residues pruned to eliminate duplicates Z: 39 22.546 1.964 0.756 0.402 0.868 0.632 CB 1.353 39 residues pruned to eliminate duplicates Z: 22 12.076 1.872 0.540 0.397 0.857 0.571 CB 1.189 22 residues pruned to eliminate duplicates Z: 24 18.638 2.002 0.544 0.514 0.870 0.696 CB 1.426 24 residues pruned to eliminate duplicates Z: 13 13.774 1.768 0.386 0.688 1.000 0.667 CB 1.366 13 residues pruned to eliminate duplicates Z: 11 12.975 1.791 0.726 0.654 0.900 0.500 CB 1.277 11 residues pruned to eliminate duplicates Z: 25 22.073 1.924 0.564 0.642 0.958 0.833 CB 1.369 44 residues pruned to eliminate duplicates Z: 12 14.893 1.645 0.461 0.897 1.000 0.636 CB 1.338 11 residues pruned to eliminate duplicates Z: 12 17.272 1.659 0.741 0.914 0.909 0.727 CB 1.403 12 residues pruned to eliminate duplicates Z: 12 17.593 1.609 0.900 0.851 1.000 0.545 CB 1.284 12 residues pruned to eliminate duplicates Z: 10 13.518 1.736 0.613 0.899 0.889 0.778 CB 1.294 11 residues pruned to eliminate duplicates Z: 11 17.953 1.721 0.834 0.919 1.000 0.900 CB 1.268 11 residues pruned to eliminate duplicates Z: 27 23.378 1.879 0.718 0.632 0.962 0.692 CB 1.305 27 residues pruned to eliminate duplicates Z: 17 11.488 1.601 0.737 0.669 0.875 0.625 CB 1.010 17 residues pruned to eliminate duplicates 113 residues left after pruning, divided into chains as follows: A: 70 B: 43 CC for partial structure against native data = 43.43 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.434, Connect. = 0.753 for dens.mod. cycle 1 = 0.300, Contrast = 0.498, Connect. = 0.773 for dens.mod. cycle 2 = 0.300, Contrast = 0.590, Connect. = 0.796 for dens.mod. cycle 3 = 0.300, Contrast = 0.603, Connect. = 0.798 for dens.mod. cycle 4 = 0.300, Contrast = 0.614, Connect. = 0.800 for dens.mod. cycle 5 = 0.300, Contrast = 0.618, Connect. = 0.801 for dens.mod. cycle 6 = 0.300, Contrast = 0.622, Connect. = 0.802 for dens.mod. cycle 7 = 0.300, Contrast = 0.625, Connect. = 0.802 for dens.mod. cycle 8 = 0.300, Contrast = 0.627, Connect. = 0.803 for dens.mod. cycle 9 = 0.300, Contrast = 0.628, Connect. = 0.804 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 526 peaks > 0.5 sigma used to seed fragment search Space for about 150 unique residues taking solvent into account 127 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 14.730 1.909 0.816 0.412 1.000 0.333 CB 1.345 B: 35 20.542 1.990 0.529 0.499 0.912 0.618 CB 1.272 13 residues pruned to eliminate duplicates C: 30 19.649 1.984 0.440 0.518 0.931 0.690 CB 1.347 30 residues pruned to eliminate duplicates D: 25 14.931 1.801 0.726 0.444 0.833 0.500 CB 1.246 6 residues pruned to eliminate duplicates E: 13 16.928 2.015 0.968 0.453 0.917 0.583 CB 1.411 F: 18 20.835 1.982 0.742 0.628 0.941 0.824 CB 1.379 24 residues pruned to eliminate duplicates G: 11 12.652 2.212 0.487 0.465 0.900 0.600 CB 1.401 11 residues pruned to eliminate duplicates H: 11 15.878 1.998 0.485 0.901 0.900 0.900 CB 1.341 I: 14 17.710 1.806 0.551 0.872 0.923 0.615 CB 1.385 11 residues pruned to eliminate duplicates J: 10 16.226 1.831 0.564 0.911 1.000 0.889 CB 1.338 10 residues pruned to eliminate duplicates K: 39 24.280 1.897 0.521 0.560 0.974 0.711 CB 1.322 29 residues pruned to eliminate duplicates L: 41 22.519 1.899 0.731 0.522 0.875 0.550 CB 1.212 26 residues pruned to eliminate duplicates M: 14 17.503 1.798 0.581 0.871 0.923 0.769 CA 1.349 14 residues pruned to eliminate duplicates N: 12 14.503 1.653 0.431 0.931 1.000 0.727 CB 1.291 11 residues pruned to eliminate duplicates O: 40 26.267 1.928 0.758 0.531 0.949 0.667 CB 1.269 42 residues pruned to eliminate duplicates P: 12 12.088 1.636 0.577 0.862 0.818 0.727 CB 1.267 12 residues pruned to eliminate duplicates Q: 46 23.600 1.922 0.499 0.530 0.911 0.644 CB 1.301 46 residues pruned to eliminate duplicates R: 14 18.751 1.800 0.629 0.885 0.923 0.692 CB 1.388 14 residues pruned to eliminate duplicates S: 10 12.088 1.905 0.163 0.885 1.000 0.889 CA 1.313 10 residues pruned to eliminate duplicates T: 44 22.057 1.935 0.679 0.407 0.907 0.512 CB 1.258 29 residues pruned to eliminate duplicates U: 9 13.286 1.657 0.843 0.852 0.750 0.750 O 1.516 9 residues pruned to eliminate duplicates V: 8 10.054 1.660 0.705 0.731 0.857 0.857 CB 1.273 W: 14 10.556 1.773 0.535 0.529 0.846 0.692 CB 1.235 14 residues pruned to eliminate duplicates X: 14 23.298 1.814 0.815 0.920 1.000 0.923 CB 1.382 14 residues pruned to eliminate duplicates Y: 7 9.425 1.702 0.528 0.724 1.000 0.833 N 1.208 8 residues pruned to eliminate duplicates Z: 27 13.753 1.892 0.304 0.450 0.962 0.692 CB 1.197 27 residues pruned to eliminate duplicates Z: 30 20.656 1.875 0.676 0.550 0.931 0.759 CB 1.248 74 residues pruned to eliminate duplicates Z: 17 10.375 1.916 0.237 0.384 0.938 0.562 CB 1.321 Z: 17 14.447 1.864 0.661 0.546 0.938 0.562 CB 1.190 17 residues pruned to eliminate duplicates Z: 17 11.198 1.918 0.608 0.515 0.812 0.750 CB 1.101 17 residues pruned to eliminate duplicates Z: 11 12.682 1.824 0.592 0.445 1.000 0.800 CB 1.462 Z: 21 16.534 1.829 0.800 0.505 0.850 0.450 CB 1.315 21 residues pruned to eliminate duplicates Z: 29 24.599 1.940 0.748 0.619 0.929 0.679 CB 1.320 29 residues pruned to eliminate duplicates Z: 24 20.505 1.833 0.924 0.640 0.913 0.696 CB 1.165 24 residues pruned to eliminate duplicates Z: 57 30.127 1.983 0.674 0.434 0.929 0.625 CB 1.398 58 residues pruned to eliminate duplicates Z: 14 9.344 1.859 0.368 0.443 0.846 0.615 CB 1.277 13 residues pruned to eliminate duplicates Z: 30 19.740 1.946 0.506 0.511 0.966 0.690 CB 1.280 29 residues pruned to eliminate duplicates Z: 7 4.756 1.687 1.014 0.416 0.667 0.500 CB 0.937 7 residues pruned to eliminate duplicates Z: 21 14.433 1.870 0.656 0.547 0.800 0.600 CB 1.245 21 residues pruned to eliminate duplicates Z: 8 4.468 1.664 0.350 0.375 0.714 0.714 CB 1.203 Z: 7 5.920 1.815 0.149 0.437 1.000 0.667 O 1.237 Z: 13 14.487 1.520 0.602 0.852 1.000 0.750 CB 1.270 Z: 16 15.672 1.958 0.644 0.564 0.867 0.667 CB 1.363 16 residues pruned to eliminate duplicates Z: 6 2.720 1.709 0.030 0.261 1.000 0.200 CB 0.908 Z: 27 15.187 1.921 0.672 0.381 0.885 0.462 CB 1.189 27 residues pruned to eliminate duplicates Z: 6 2.856 1.653 0.176 0.655 0.800 0.600 CB 0.711 Z: 6 4.164 1.642 -0.008 0.812 1.000 1.000 CB 0.871 Z: 11 16.271 1.666 0.557 0.905 1.000 0.800 CA 1.412 13 residues pruned to eliminate duplicates Z: 14 17.286 1.931 0.928 0.576 0.846 0.692 CB 1.414 14 residues pruned to eliminate duplicates Z: 16 14.229 1.938 0.381 0.490 1.000 0.800 CB 1.386 16 residues pruned to eliminate duplicates Z: 9 11.402 1.644 0.468 0.837 0.875 0.750 N 1.427 9 residues pruned to eliminate duplicates Z: 6 5.453 1.413 1.050 0.624 1.000 0.600 N 0.749 Z: 8 5.650 1.751 -0.021 0.734 1.000 0.857 CB 1.009 Z: 8 4.443 1.509 0.214 0.346 0.857 0.429 N 1.264 Z: 9 5.888 1.904 0.038 0.499 0.875 0.625 CB 1.205 9 residues pruned to eliminate duplicates Z: 11 11.644 1.960 0.631 0.521 0.800 0.800 CB 1.409 11 residues pruned to eliminate duplicates Z: 16 13.719 1.884 0.882 0.485 0.867 0.733 CB 1.171 16 residues pruned to eliminate duplicates Z: 36 25.195 1.978 0.598 0.525 0.971 0.686 CB 1.353 39 residues pruned to eliminate duplicates Z: 12 13.491 1.604 0.679 0.916 0.818 0.636 CB 1.304 12 residues pruned to eliminate duplicates Z: 12 13.813 1.603 0.629 0.860 0.818 0.727 CB 1.433 12 residues pruned to eliminate duplicates Z: 8 7.302 1.697 0.357 0.686 0.857 0.714 CB 1.179 Z: 9 5.094 1.628 0.500 0.469 0.750 0.500 N 1.015 5 residues pruned to eliminate duplicates Z: 7 6.084 1.502 0.393 0.642 1.000 0.833 CA 1.039 7 residues pruned to eliminate duplicates Z: 23 19.991 1.989 0.538 0.575 0.909 0.636 CB 1.426 23 residues pruned to eliminate duplicates Z: 12 14.744 1.589 0.609 0.881 0.909 0.455 O 1.386 11 residues pruned to eliminate duplicates Z: 11 7.123 1.701 0.238 0.509 0.900 0.600 CB 1.178 Z: 23 11.861 1.878 0.527 0.408 0.818 0.636 CB 1.187 23 residues pruned to eliminate duplicates Z: 16 12.228 1.930 0.943 0.394 0.733 0.533 CB 1.284 16 residues pruned to eliminate duplicates Z: 12 15.495 1.638 0.611 0.862 1.000 0.636 CB 1.299 12 residues pruned to eliminate duplicates Z: 9 5.826 1.758 -0.065 0.692 1.000 0.625 CB 1.051 9 residues pruned to eliminate duplicates Z: 40 28.067 1.926 0.824 0.545 0.949 0.564 CB 1.290 40 residues pruned to eliminate duplicates Z: 23 16.967 1.864 0.781 0.528 0.864 0.500 CB 1.227 23 residues pruned to eliminate duplicates Z: 7 2.588 1.468 0.016 0.607 0.667 0.667 CA 0.960 Z: 8 4.099 1.750 0.106 0.547 0.857 0.571 CB 0.891 Z: 36 25.382 1.912 0.831 0.436 0.971 0.657 CB 1.348 44 residues pruned to eliminate duplicates Z: 36 19.724 1.948 0.657 0.432 0.914 0.543 CB 1.212 36 residues pruned to eliminate duplicates Z: 7 2.879 1.615 -0.117 0.460 0.667 0.333 N 1.288 Z: 8 11.233 1.984 0.755 0.479 0.857 0.714 CA 1.452 8 residues pruned to eliminate duplicates Z: 15 8.823 1.721 0.262 0.455 1.000 0.643 CB 1.138 15 residues pruned to eliminate duplicates Z: 26 24.180 2.047 0.873 0.527 0.960 0.560 CB 1.279 26 residues pruned to eliminate duplicates Z: 12 16.580 1.856 0.461 0.919 1.000 1.000 CB 1.299 12 residues pruned to eliminate duplicates Z: 23 15.417 1.825 0.744 0.509 0.864 0.591 CB 1.185 23 residues pruned to eliminate duplicates Z: 7 6.463 1.911 0.347 0.338 1.000 0.167 CB 1.223 7 residues pruned to eliminate duplicates Z: 8 3.627 1.557 0.767 0.476 0.857 0.714 CB 0.595 14 residues pruned to eliminate duplicates 6 1.578 1.703 0.006 0.421 0.800 0.600 CB 0.558 ? Z: 8 2.079 1.261 0.051 0.629 1.000 0.571 N 0.525 Using tripeptides from previous cycle as seeds Z: 6 3.092 1.477 0.813 0.286 0.800 0.600 CB 0.821 5 residues pruned to eliminate duplicates Z: 6 3.932 1.573 0.786 0.311 0.800 0.400 CA 0.965 6 residues pruned to eliminate duplicates Z: 18 13.138 1.779 0.725 0.486 0.765 0.706 CB 1.378 18 residues pruned to eliminate duplicates Z: 19 14.406 1.780 0.581 0.504 0.889 0.556 CB 1.352 19 residues pruned to eliminate duplicates Z: 22 15.648 1.813 0.859 0.490 0.857 0.571 CB 1.194 22 residues pruned to eliminate duplicates Z: 29 16.772 1.972 0.539 0.384 0.893 0.500 CB 1.322 29 residues pruned to eliminate duplicates Z: 20 13.548 1.818 0.571 0.439 0.895 0.421 CB 1.295 20 residues pruned to eliminate duplicates Z: 32 22.895 1.946 0.629 0.487 0.935 0.645 CB 1.404 32 residues pruned to eliminate duplicates Z: 31 22.529 1.916 0.738 0.502 0.900 0.700 CB 1.370 31 residues pruned to eliminate duplicates Z: 6 5.490 1.470 0.841 0.445 1.000 0.800 CA 0.960 6 residues pruned to eliminate duplicates Z: 17 18.690 1.944 0.907 0.533 0.875 0.500 CB 1.394 17 residues pruned to eliminate duplicates Z: 17 14.232 1.970 0.662 0.508 0.812 0.562 CB 1.327 17 residues pruned to eliminate duplicates Z: 16 15.444 2.033 0.550 0.515 0.867 0.667 CB 1.439 16 residues pruned to eliminate duplicates Z: 9 13.379 2.019 0.642 0.568 0.875 0.750 CB 1.527 9 residues pruned to eliminate duplicates Z: 30 24.059 1.927 0.785 0.492 0.931 0.690 CB 1.407 30 residues pruned to eliminate duplicates Z: 55 33.393 1.994 0.784 0.507 0.963 0.593 CB 1.318 55 residues pruned to eliminate duplicates Z: 6 2.162 1.580 0.171 0.313 1.000 0.400 CB 0.643 6 residues pruned to eliminate duplicates Z: 18 14.520 1.855 0.662 0.437 0.882 0.765 CB 1.381 18 residues pruned to eliminate duplicates Z: 8 8.009 1.804 0.423 0.509 0.857 0.429 CB 1.364 8 residues pruned to eliminate duplicates Z: 25 24.136 2.091 0.924 0.496 0.917 0.667 CB 1.341 25 residues pruned to eliminate duplicates Z: 39 27.267 1.982 0.828 0.477 0.921 0.632 CB 1.356 39 residues pruned to eliminate duplicates Z: 48 25.765 1.931 0.694 0.440 0.915 0.638 CB 1.335 48 residues pruned to eliminate duplicates Z: 45 23.706 1.964 0.565 0.482 0.909 0.568 CB 1.303 45 residues pruned to eliminate duplicates Z: 14 12.236 1.873 1.031 0.394 0.846 0.615 CB 1.180 14 residues pruned to eliminate duplicates Z: 41 22.278 1.944 0.888 0.390 0.850 0.500 CB 1.269 41 residues pruned to eliminate duplicates Z: 11 18.868 2.023 1.088 0.537 1.000 0.800 CA 1.362 11 residues pruned to eliminate duplicates Z: 25 17.003 1.905 0.948 0.410 0.833 0.542 CB 1.233 25 residues pruned to eliminate duplicates Z: 25 22.510 2.064 0.739 0.497 0.958 0.708 CB 1.339 25 residues pruned to eliminate duplicates Z: 33 21.813 1.990 0.874 0.467 0.906 0.531 CB 1.180 33 residues pruned to eliminate duplicates Z: 33 25.472 2.007 0.893 0.476 0.906 0.656 CB 1.340 33 residues pruned to eliminate duplicates Z: 18 17.697 1.909 1.035 0.395 0.941 0.412 CB 1.312 18 residues pruned to eliminate duplicates Z: 43 29.029 1.941 0.825 0.518 0.952 0.667 CB 1.304 43 residues pruned to eliminate duplicates Z: 47 30.367 1.945 0.761 0.499 0.935 0.630 CB 1.400 47 residues pruned to eliminate duplicates Z: 31 19.632 1.928 0.777 0.388 0.933 0.500 CB 1.262 31 residues pruned to eliminate duplicates Z: 40 27.015 1.960 0.713 0.536 0.923 0.564 CB 1.347 40 residues pruned to eliminate duplicates Z: 27 22.121 1.987 0.810 0.591 0.885 0.654 CB 1.249 27 residues pruned to eliminate duplicates Z: 40 26.544 1.954 0.759 0.526 0.923 0.538 CB 1.306 40 residues pruned to eliminate duplicates Z: 31 22.374 1.884 0.759 0.575 0.933 0.733 CB 1.229 31 residues pruned to eliminate duplicates Z: 28 21.089 1.977 0.827 0.459 0.852 0.704 CB 1.375 28 residues pruned to eliminate duplicates Z: 41 30.214 1.932 0.912 0.558 0.950 0.625 CB 1.287 41 residues pruned to eliminate duplicates Z: 54 31.397 1.967 0.744 0.513 0.962 0.660 CB 1.289 54 residues pruned to eliminate duplicates Z: 41 26.102 1.924 0.757 0.548 0.925 0.675 CB 1.259 41 residues pruned to eliminate duplicates Z: 44 27.553 2.003 0.881 0.434 0.930 0.605 CB 1.284 44 residues pruned to eliminate duplicates Z: 7 7.976 1.884 0.657 0.273 1.000 0.500 CB 1.348 7 residues pruned to eliminate duplicates Z: 41 30.226 1.919 0.982 0.556 0.950 0.600 CB 1.253 41 residues pruned to eliminate duplicates Z: 41 31.129 1.943 0.853 0.558 0.975 0.725 CB 1.326 41 residues pruned to eliminate duplicates Z: 40 30.892 2.009 0.815 0.547 0.949 0.744 CB 1.365 40 residues pruned to eliminate duplicates Z: 47 26.186 1.871 0.771 0.499 0.913 0.674 CB 1.278 46 residues pruned to eliminate duplicates Z: 14 17.593 1.819 0.638 0.775 1.000 0.769 CA 1.284 14 residues pruned to eliminate duplicates Z: 71 38.377 1.958 0.813 0.545 0.943 0.700 CB 1.311 71 residues pruned to eliminate duplicates Z: 13 21.250 1.862 0.709 0.898 1.000 0.833 CA 1.379 13 residues pruned to eliminate duplicates Z: 26 24.373 1.847 0.857 0.657 0.960 0.760 CB 1.279 26 residues pruned to eliminate duplicates Z: 40 31.125 1.948 0.881 0.594 0.949 0.718 CB 1.311 40 residues pruned to eliminate duplicates Z: 15 21.598 1.847 1.047 0.719 0.929 0.643 CB 1.349 16 residues pruned to eliminate duplicates Z: 14 20.554 1.817 0.791 0.897 0.923 0.769 CB 1.359 14 residues pruned to eliminate duplicates Z: 24 26.081 1.920 0.912 0.657 1.000 0.565 CB 1.281 24 residues pruned to eliminate duplicates Z: 25 23.538 1.870 0.944 0.577 0.958 0.667 CB 1.279 25 residues pruned to eliminate duplicates Z: 14 24.779 1.958 0.978 0.766 1.000 0.615 CA 1.401 14 residues pruned to eliminate duplicates Z: 24 21.832 1.841 0.889 0.618 0.957 0.522 CB 1.225 24 residues pruned to eliminate duplicates Z: 13 11.310 2.124 0.613 0.408 0.833 0.417 CB 1.260 26 residues pruned to eliminate duplicates Z: 15 15.227 2.006 0.541 0.517 0.929 0.714 CB 1.394 9 residues pruned to eliminate duplicates Z: 7 7.088 1.855 0.398 0.404 0.833 0.500 CB 1.481 7 residues pruned to eliminate duplicates Z: 19 13.440 1.872 0.924 0.346 0.778 0.444 CB 1.337 17 residues pruned to eliminate duplicates Z: 7 6.122 1.553 0.655 0.463 0.833 0.667 CB 1.211 7 residues pruned to eliminate duplicates Z: 49 22.439 1.929 0.572 0.441 0.896 0.542 CB 1.266 49 residues pruned to eliminate duplicates Z: 12 15.169 2.088 0.811 0.455 0.909 0.455 CB 1.392 12 residues pruned to eliminate duplicates Z: 30 17.359 2.000 0.620 0.438 0.862 0.483 CB 1.231 30 residues pruned to eliminate duplicates Z: 34 20.289 1.998 0.561 0.426 0.939 0.485 CB 1.302 34 residues pruned to eliminate duplicates Z: 36 16.254 1.931 0.478 0.364 0.857 0.514 CB 1.300 42 residues pruned to eliminate duplicates Z: 28 21.692 2.045 0.598 0.458 0.963 0.556 CB 1.385 28 residues pruned to eliminate duplicates Z: 41 22.038 1.948 0.418 0.484 0.925 0.550 CB 1.386 41 residues pruned to eliminate duplicates Z: 40 21.996 1.916 0.554 0.477 0.897 0.615 CB 1.349 40 residues pruned to eliminate duplicates Z: 19 13.737 1.950 0.566 0.469 0.889 0.611 CB 1.231 19 residues pruned to eliminate duplicates Z: 30 18.138 1.863 0.495 0.520 0.931 0.552 CB 1.273 30 residues pruned to eliminate duplicates Z: 18 13.024 1.958 0.466 0.460 0.941 0.706 CB 1.218 18 residues pruned to eliminate duplicates Z: 39 20.347 1.887 0.522 0.460 0.868 0.553 CB 1.378 39 residues pruned to eliminate duplicates Z: 16 15.891 1.974 0.476 0.530 1.000 0.667 CB 1.367 16 residues pruned to eliminate duplicates Z: 16 13.525 1.963 0.463 0.511 0.933 0.600 CB 1.289 16 residues pruned to eliminate duplicates Z: 48 23.370 1.814 0.578 0.492 0.894 0.596 CB 1.343 46 residues pruned to eliminate duplicates Z: 8 4.689 1.613 0.486 0.374 0.857 0.571 CA 0.987 8 residues pruned to eliminate duplicates Z: 23 18.215 2.027 0.551 0.500 0.864 0.591 CB 1.430 23 residues pruned to eliminate duplicates Z: 35 25.449 1.882 0.557 0.605 0.971 0.588 CB 1.388 35 residues pruned to eliminate duplicates Z: 18 10.468 1.927 0.233 0.410 0.941 0.706 CB 1.248 18 residues pruned to eliminate duplicates Z: 49 21.022 1.897 0.457 0.454 0.875 0.458 CB 1.315 49 residues pruned to eliminate duplicates Z: 40 20.669 1.887 0.577 0.445 0.949 0.564 CB 1.240 40 residues pruned to eliminate duplicates Z: 44 20.944 1.945 0.409 0.506 0.907 0.698 CB 1.278 47 residues pruned to eliminate duplicates Z: 15 13.163 1.635 0.566 0.693 0.929 0.786 CB 1.241 15 residues pruned to eliminate duplicates Z: 28 20.224 1.882 0.447 0.627 0.963 0.852 CB 1.317 28 residues pruned to eliminate duplicates Z: 13 13.488 1.732 0.630 0.570 1.000 0.667 CB 1.290 13 residues pruned to eliminate duplicates Z: 15 14.360 1.717 0.643 0.665 1.000 0.786 CB 1.168 16 residues pruned to eliminate duplicates Z: 14 13.435 1.504 0.627 0.836 1.000 0.615 CB 1.139 14 residues pruned to eliminate duplicates Z: 13 18.048 1.881 0.681 0.684 1.000 0.917 CB 1.391 13 residues pruned to eliminate duplicates Z: 12 17.290 1.663 0.713 0.883 0.909 0.818 CB 1.456 12 residues pruned to eliminate duplicates Z: 14 14.620 1.741 0.801 0.652 0.846 0.615 CB 1.327 14 residues pruned to eliminate duplicates Z: 14 22.193 1.824 0.934 0.747 1.000 0.692 CB 1.400 14 residues pruned to eliminate duplicates Z: 12 15.725 1.692 0.744 0.914 0.818 0.727 CB 1.389 12 residues pruned to eliminate duplicates 114 residues left after pruning, divided into chains as follows: A: 71 B: 43 CC for partial structure against native data = 44.78 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.431, Connect. = 0.755 for dens.mod. cycle 1 = 0.300, Contrast = 0.497, Connect. = 0.776 for dens.mod. cycle 2 = 0.301, Contrast = 0.602, Connect. = 0.802 for dens.mod. cycle 3 = 0.300, Contrast = 0.614, Connect. = 0.802 for dens.mod. cycle 4 = 0.301, Contrast = 0.626, Connect. = 0.803 for dens.mod. cycle 5 = 0.301, Contrast = 0.632, Connect. = 0.804 for dens.mod. cycle 6 = 0.301, Contrast = 0.636, Connect. = 0.806 for dens.mod. cycle 7 = 0.300, Contrast = 0.640, Connect. = 0.806 for dens.mod. cycle 8 = 0.301, Contrast = 0.641, Connect. = 0.807 for dens.mod. cycle 9 = 0.301, Contrast = 0.644, Connect. = 0.807 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.52 - 3.56 - 3.10 - 2.81 - 2.61 - 2.45 - 2.33 - 2.22 - 2.14 - 2.06 0.606 0.720 0.778 0.741 0.635 0.566 0.571 0.597 0.636 0.624 0.727 0.850 0.929 0.911 0.790 0.709 0.702 0.729 0.782 0.761 N 883 880 890 903 873 901 838 938 832 862 Estimated mean FOM = 0.648 Pseudo-free CC = 67.07 % Best trace (cycle 4 with CC 44.78%) was saved as ./1vpz-2.1-parrot-noncs/1vpz-2.1-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 1.0 - FFTs and peak-searches 4.5 - Sphere of influence 0.1 - Rest of density modification 0.0 - Alpha-helix search 182.4 - Tripeptide search 1461.9 - Chain tracing 0.0 - NCS analysis 1.6 - B-value refinement for trace 0.0 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 22:18:43 Total time: 1651.63 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 27.64 Used memory is bytes: 24234760