null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 16:46:36 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: ./2pg4-2.2-parrot-hancs/2pg4-2.2-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2pg4-2.2-parrot-hancs/2pg4-2.2-parrot-hancs.ins Phases from ./2pg4-2.2-parrot-hancs/2pg4-2.2-parrot-hancs.phi Native data from ./2pg4-2.2-parrot-hancs/2pg4-2.2-parrot-hancs.hkl Listing output to ./2pg4-2.2-parrot-hancs/2pg4-2.2-parrot-hancs.lst Phases output to ./2pg4-2.2-parrot-hancs/2pg4-2.2-parrot-hancs.phs Poly-Ala trace output to ./2pg4-2.2-parrot-hancs/2pg4-2.2-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 4 21 2 Allowed origin shift code: 9 11724 Reflections read from file ./2pg4-2.2-parrot-hancs/2pg4-2.2-parrot-hancs.phi 11724 Reflections read from file ./2pg4-2.2-parrot-hancs/2pg4-2.2-parrot-hancs.hkl 11724 Unique data, highest resolution = 2.206 Angstroms Anisotropic scaling: intensities multiplied by 0.000037h^2 +0.000037k^2 -0.000453l^2 +0.000000kl +0.000000hl +0.000000hk 14 Reflections with d > 2.406 and 0 in range 2.406 > d > 2.206 added Density sharpening factor set to 0.44 Fourier grid = 256 x 256 x 25 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.679 = 0.295, Contrast = 0.368, Connect. = 0.753 for dens.mod. cycle 1 = 0.300, Contrast = 0.379, Connect. = 0.721 for dens.mod. cycle 2 = 0.300, Contrast = 0.459, Connect. = 0.756 for dens.mod. cycle 3 = 0.300, Contrast = 0.502, Connect. = 0.771 for dens.mod. cycle 4 = 0.300, Contrast = 0.531, Connect. = 0.779 for dens.mod. cycle 5 = 0.300, Contrast = 0.548, Connect. = 0.785 for dens.mod. cycle 6 = 0.300, Contrast = 0.561, Connect. = 0.790 for dens.mod. cycle 7 = 0.300, Contrast = 0.568, Connect. = 0.792 for dens.mod. cycle 8 = 0.300, Contrast = 0.577, Connect. = 0.795 for dens.mod. cycle 9 = 0.300, Contrast = 0.581, Connect. = 0.797 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 780 peaks > 0.5 sigma used to seed fragment search Space for about 242 unique residues taking solvent into account 187 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 10.075 1.590 0.231 0.864 1.000 0.800 CA 1.193 B: 9 13.906 1.848 0.417 0.897 1.000 0.875 CB 1.344 C: 10 10.437 1.770 0.446 0.555 1.000 0.667 CB 1.289 D: 9 13.084 1.823 0.439 0.888 1.000 0.875 CB 1.270 9 residues pruned to eliminate duplicates E: 8 7.411 1.513 0.973 0.707 0.714 0.429 CB 1.087 F: 7 9.849 1.604 1.076 0.722 1.000 0.333 CB 0.989 8 residues pruned to eliminate duplicates G: 17 16.073 1.617 0.540 0.845 1.000 0.812 CB 1.199 H: 8 12.127 1.647 1.253 0.766 0.857 0.714 CB 1.138 14 residues pruned to eliminate duplicates I: 9 17.061 1.893 0.635 0.884 1.000 1.000 CB 1.409 9 residues pruned to eliminate duplicates J: 8 10.770 1.883 0.467 0.648 1.000 0.714 CB 1.284 10 residues pruned to eliminate duplicates K: 14 13.400 1.728 0.662 0.758 0.846 0.692 CA 1.215 L: 6 2.796 1.653 -0.223 0.495 0.800 0.600 N 1.223 M: 10 16.801 1.692 0.632 0.897 1.000 1.000 O 1.452 10 residues pruned to eliminate duplicates N: 6 10.039 1.880 0.448 0.784 1.000 0.600 CB 1.284 6 residues pruned to eliminate duplicates O: 32 12.019 1.671 0.612 0.390 0.839 0.452 CB 1.073 12 residues pruned to eliminate duplicates P: 13 8.360 1.717 0.444 0.636 0.917 0.750 CB 0.935 13 residues pruned to eliminate duplicates Q: 9 10.185 1.675 0.374 0.706 1.000 0.500 O 1.298 9 residues pruned to eliminate duplicates R: 9 10.734 1.828 0.641 0.653 0.875 0.875 CB 1.254 8 residues pruned to eliminate duplicates S: 10 13.643 1.616 0.874 0.865 1.000 0.667 CB 1.100 10 residues pruned to eliminate duplicates T: 9 13.696 1.843 0.406 0.883 1.000 0.875 CB 1.351 9 residues pruned to eliminate duplicates U: 9 11.472 1.714 0.365 0.842 1.000 0.625 CA 1.292 9 residues pruned to eliminate duplicates V: 16 10.900 1.656 0.556 0.548 0.867 0.533 CB 1.203 W: 6 9.423 1.671 0.838 0.838 1.000 0.800 CB 1.025 6 residues pruned to eliminate duplicates X: 9 5.007 1.644 0.491 0.307 0.750 0.500 CB 1.194 8 residues pruned to eliminate duplicates Y: 6 3.466 1.766 0.213 0.472 0.600 0.600 CB 1.241 5 residues pruned to eliminate duplicates Z: 6 6.826 1.466 0.736 0.805 1.000 0.600 CB 0.920 6 residues pruned to eliminate duplicates Z: 9 5.242 1.568 0.373 0.786 0.875 0.625 CB 0.765 Z: 9 5.471 1.462 0.597 0.577 0.875 0.500 CB 0.879 Z: 16 12.253 1.682 0.747 0.820 0.933 0.667 CB 0.874 16 residues pruned to eliminate duplicates Z: 14 16.787 1.638 0.819 0.855 1.000 0.308 CB 1.153 11 residues pruned to eliminate duplicates Z: 6 10.168 1.866 0.335 0.879 1.000 1.000 CB 1.324 6 residues pruned to eliminate duplicates Z: 7 7.382 1.658 1.038 0.708 0.833 0.333 CB 0.886 7 residues pruned to eliminate duplicates Z: 9 7.384 1.723 -0.048 0.839 0.875 0.625 CA 1.360 9 residues pruned to eliminate duplicates Z: 9 7.907 1.560 0.502 0.846 1.000 0.750 CB 0.887 Z: 7 3.673 1.536 0.635 0.748 0.667 0.667 CB 0.718 Z: 10 7.505 1.520 0.677 0.794 0.889 0.556 CB 0.853 10 residues pruned to eliminate duplicates Z: 9 6.263 1.648 0.574 0.485 0.750 0.375 N 1.155 9 residues pruned to eliminate duplicates Z: 10 4.666 1.698 0.244 0.353 0.778 0.556 CB 1.110 Z: 12 12.982 1.698 0.433 0.870 1.000 0.818 CB 1.174 12 residues pruned to eliminate duplicates Z: 11 6.419 1.438 0.596 0.599 0.700 0.300 N 1.150 11 residues pruned to eliminate duplicates Z: 8 4.092 1.346 0.178 0.500 1.000 0.429 C 0.976 Z: 14 7.060 1.704 0.343 0.423 0.846 0.615 CB 1.095 13 residues pruned to eliminate duplicates Z: 7 4.988 1.549 0.651 0.868 1.000 0.833 CB 0.582 Z: 6 2.109 1.325 0.624 0.711 0.800 0.400 CB 0.452 Z: 12 11.061 1.501 0.372 0.870 1.000 0.727 O 1.183 6 residues pruned to eliminate duplicates Z: 7 5.161 1.470 0.197 0.481 1.000 0.667 CB 1.220 7 residues pruned to eliminate duplicates Z: 13 14.294 1.557 0.988 0.754 0.917 0.500 CB 1.160 9 residues pruned to eliminate duplicates Z: 14 15.232 1.513 0.902 0.877 1.000 0.538 CB 1.066 22 residues pruned to eliminate duplicates 6 1.619 1.551 -0.235 0.241 0.800 0.400 CB 1.029 ? Z: 19 11.985 1.705 0.409 0.568 0.889 0.556 CB 1.239 20 residues pruned to eliminate duplicates Z: 9 12.577 1.830 0.435 0.882 1.000 1.000 CB 1.226 9 residues pruned to eliminate duplicates Z: 9 11.948 1.878 0.607 0.649 0.875 0.625 CB 1.393 11 residues pruned to eliminate duplicates Z: 8 9.975 1.614 0.784 0.788 0.857 0.571 CB 1.186 8 residues pruned to eliminate duplicates Z: 6 7.753 1.539 0.929 0.763 0.800 0.600 O 1.156 Z: 11 11.906 1.586 0.638 0.864 1.000 1.000 CA 1.062 11 residues pruned to eliminate duplicates Z: 9 6.024 1.710 0.574 0.341 0.750 0.500 N 1.254 6 residues pruned to eliminate duplicates Z: 6 3.294 1.485 0.755 0.805 0.800 0.800 CB 0.542 6 residues pruned to eliminate duplicates Z: 18 8.047 1.644 0.649 0.396 0.824 0.412 CB 0.975 18 residues pruned to eliminate duplicates 6 1.742 1.518 0.285 0.565 0.600 0.400 CB 0.625 ? Z: 20 14.304 1.452 0.628 0.830 1.000 0.579 CB 1.044 19 residues pruned to eliminate duplicates Z: 6 2.229 1.435 0.196 0.305 0.800 0.400 CB 0.902 Z: 8 5.111 1.590 0.309 0.337 0.857 0.429 N 1.294 Z: 13 15.909 1.699 0.725 0.890 1.000 0.917 CB 1.127 13 residues pruned to eliminate duplicates Z: 8 10.672 1.643 0.742 0.870 1.000 1.000 CB 1.029 Z: 20 16.730 1.483 0.588 0.901 1.000 0.579 CB 1.163 23 residues pruned to eliminate duplicates Z: 7 6.977 1.691 0.292 0.726 1.000 1.000 CB 1.064 Z: 10 11.140 1.731 0.393 0.703 1.000 0.556 N 1.281 10 residues pruned to eliminate duplicates Z: 7 10.040 1.646 0.575 0.806 0.833 0.667 O 1.452 7 residues pruned to eliminate duplicates Z: 9 8.433 1.261 0.809 0.861 1.000 0.625 CB 0.960 5 residues pruned to eliminate duplicates Z: 7 2.258 1.476 0.322 0.222 0.667 0.333 N 0.981 Z: 8 8.020 1.658 0.820 0.591 0.857 0.571 CB 1.075 8 residues pruned to eliminate duplicates Z: 8 2.908 1.265 0.849 0.549 1.000 0.571 CB 0.448 Z: 7 3.765 1.269 0.419 0.550 1.000 0.833 N 0.813 Z: 17 14.058 1.750 0.762 0.730 0.875 0.625 CB 1.059 23 residues pruned to eliminate duplicates Z: 9 12.272 1.845 0.370 0.866 1.000 0.750 CB 1.256 9 residues pruned to eliminate duplicates Z: 15 10.882 1.590 0.694 0.776 0.857 0.643 CB 0.988 17 residues pruned to eliminate duplicates Z: 10 10.567 1.691 0.820 0.767 0.889 0.667 CB 1.016 10 residues pruned to eliminate duplicates Z: 9 8.426 1.532 0.477 0.753 1.000 0.625 CB 1.051 9 residues pruned to eliminate duplicates Z: 8 3.611 1.357 0.407 0.342 0.857 0.429 CB 0.990 Z: 12 11.486 1.640 0.563 0.804 0.909 0.636 CB 1.139 12 residues pruned to eliminate duplicates Z: 12 5.181 1.588 0.745 0.421 0.727 0.364 CB 0.842 12 residues pruned to eliminate duplicates Z: 28 11.366 1.630 0.448 0.510 0.815 0.519 CB 1.126 25 residues pruned to eliminate duplicates 6 1.856 1.397 0.316 0.439 0.600 0.400 N 0.801 ? 6 1.311 1.566 0.832 0.100 0.400 0.200 N 0.851 ? Z: 6 9.084 1.401 1.105 0.868 1.000 0.800 CB 1.007 6 residues pruned to eliminate duplicates Z: 8 2.224 1.310 0.486 0.189 0.571 0.143 C 1.097 Z: 12 14.249 1.532 0.793 0.815 0.909 0.636 O 1.308 13 residues pruned to eliminate duplicates Z: 6 5.440 1.300 0.643 0.626 1.000 0.600 CA 1.012 Z: 9 7.800 1.508 0.352 0.834 1.000 1.000 CB 1.014 9 residues pruned to eliminate duplicates Z: 8 2.883 1.544 0.427 0.213 0.714 0.429 CB 0.970 Z: 8 4.407 1.501 0.376 0.398 0.714 0.571 O 1.258 8 residues pruned to eliminate duplicates 144 residues left after pruning, divided into chains as follows: A: 17 B: 48 C: 8 D: 18 E: 32 F: 8 G: 13 CC for partial structure against native data = 33.44 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.443, Connect. = 0.746 for dens.mod. cycle 1 = 0.300, Contrast = 0.517, Connect. = 0.769 for dens.mod. cycle 2 = 0.300, Contrast = 0.620, Connect. = 0.797 for dens.mod. cycle 3 = 0.300, Contrast = 0.628, Connect. = 0.798 for dens.mod. cycle 4 = 0.300, Contrast = 0.641, Connect. = 0.801 for dens.mod. cycle 5 = 0.300, Contrast = 0.643, Connect. = 0.802 for dens.mod. cycle 6 = 0.300, Contrast = 0.649, Connect. = 0.804 for dens.mod. cycle 7 = 0.300, Contrast = 0.651, Connect. = 0.805 for dens.mod. cycle 8 = 0.300, Contrast = 0.653, Connect. = 0.806 for dens.mod. cycle 9 = 0.300, Contrast = 0.653, Connect. = 0.806 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 697 peaks > 0.5 sigma used to seed fragment search Space for about 242 unique residues taking solvent into account 181 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 19.129 2.272 0.249 0.892 1.000 1.000 CB 1.711 B: 10 13.518 2.087 0.245 0.829 0.889 0.778 CB 1.467 9 residues pruned to eliminate duplicates C: 9 19.205 2.184 0.515 0.842 0.875 0.750 CB 1.746 D: 10 17.423 2.050 0.495 0.798 0.889 0.889 CA 1.642 9 residues pruned to eliminate duplicates E: 11 17.305 1.883 0.419 0.829 1.000 0.900 CA 1.541 11 residues pruned to eliminate duplicates F: 10 12.812 2.107 0.202 0.820 0.889 0.778 CB 1.437 10 residues pruned to eliminate duplicates G: 11 15.083 1.938 0.553 0.719 0.900 0.700 CA 1.445 11 residues pruned to eliminate duplicates H: 12 16.699 1.835 0.675 0.789 0.909 0.727 N 1.398 12 residues pruned to eliminate duplicates I: 16 25.738 2.026 0.938 0.833 0.933 0.667 CB 1.359 J: 18 17.568 1.833 0.638 0.856 1.000 0.824 CB 1.047 K: 19 23.121 1.850 0.679 0.845 0.889 0.500 CB 1.468 L: 13 16.531 1.855 0.252 0.913 1.000 0.750 CB 1.454 13 residues pruned to eliminate duplicates M: 16 21.390 1.815 0.583 0.919 1.000 0.933 CB 1.355 N: 15 13.197 1.968 0.261 0.888 0.929 0.714 CB 1.102 15 residues pruned to eliminate duplicates O: 7 15.040 1.946 0.676 0.880 1.000 0.667 CB 1.365 7 residues pruned to eliminate duplicates P: 21 16.974 1.944 0.489 0.753 0.900 0.750 CB 1.163 12 residues pruned to eliminate duplicates Q: 10 7.975 2.000 0.210 0.493 0.778 0.667 CB 1.423 10 residues pruned to eliminate duplicates R: 9 17.479 2.165 0.216 0.870 1.000 0.750 CA 1.713 9 residues pruned to eliminate duplicates S: 17 24.650 1.943 0.649 0.840 1.000 0.625 CB 1.435 17 residues pruned to eliminate duplicates T: 16 25.506 2.004 0.781 0.864 0.933 0.800 CB 1.449 16 residues pruned to eliminate duplicates U: 11 20.635 1.979 0.672 0.826 1.000 0.700 CB 1.488 10 residues pruned to eliminate duplicates V: 11 15.996 1.926 0.638 0.808 1.000 0.700 CB 1.226 11 residues pruned to eliminate duplicates W: 10 19.172 2.144 0.392 0.855 1.000 0.889 CB 1.580 11 residues pruned to eliminate duplicates X: 11 22.823 1.930 0.702 0.848 1.000 0.900 N 1.630 10 residues pruned to eliminate duplicates Y: 57 31.336 1.970 0.630 0.538 0.893 0.607 CB 1.407 34 residues pruned to eliminate duplicates Z: 9 8.473 1.877 0.145 0.606 0.875 0.875 CB 1.441 10 residues pruned to eliminate duplicates Z: 40 35.079 2.138 0.615 0.590 0.974 0.641 CB 1.532 48 residues pruned to eliminate duplicates Z: 16 25.580 2.040 0.464 0.886 1.000 0.933 CA 1.596 16 residues pruned to eliminate duplicates Z: 6 9.415 1.669 0.292 0.890 1.000 1.000 C 1.405 7 residues pruned to eliminate duplicates Z: 33 22.778 1.922 0.553 0.590 0.906 0.688 CB 1.366 11 residues pruned to eliminate duplicates Z: 9 14.175 2.192 0.443 0.905 0.875 0.750 CB 1.289 9 residues pruned to eliminate duplicates Z: 19 18.150 1.861 0.685 0.836 0.889 0.722 CB 1.149 17 residues pruned to eliminate duplicates Z: 13 18.414 1.828 0.402 0.890 1.000 0.833 CB 1.493 13 residues pruned to eliminate duplicates Z: 13 15.497 1.833 0.252 0.899 1.000 0.833 CB 1.394 13 residues pruned to eliminate duplicates Z: 9 8.822 1.955 0.310 0.570 0.875 0.625 CB 1.300 9 residues pruned to eliminate duplicates Z: 47 32.385 2.023 0.652 0.569 0.957 0.565 CB 1.397 39 residues pruned to eliminate duplicates Z: 16 23.415 2.029 0.474 0.872 1.000 0.867 CB 1.474 16 residues pruned to eliminate duplicates Z: 10 20.764 2.062 0.667 0.824 1.000 0.889 CA 1.521 10 residues pruned to eliminate duplicates Z: 20 23.317 1.819 0.545 0.854 0.947 0.684 CB 1.484 20 residues pruned to eliminate duplicates Z: 17 19.848 1.860 0.482 0.870 0.875 0.688 CA 1.501 17 residues pruned to eliminate duplicates Z: 9 15.881 1.935 0.861 0.849 0.875 0.750 CB 1.321 11 residues pruned to eliminate duplicates Z: 6 18.344 1.992 1.003 0.861 1.000 0.800 N 1.511 6 residues pruned to eliminate duplicates Z: 8 10.241 1.702 0.425 0.846 1.000 0.857 CB 1.186 8 residues pruned to eliminate duplicates Z: 16 23.439 2.032 0.521 0.849 1.000 0.800 CB 1.452 16 residues pruned to eliminate duplicates Z: 16 23.738 2.014 0.521 0.858 1.000 0.800 CA 1.474 16 residues pruned to eliminate duplicates Z: 15 18.753 1.850 0.353 0.912 1.000 0.929 CB 1.418 15 residues pruned to eliminate duplicates Z: 15 15.559 1.817 0.343 0.835 0.929 0.571 CB 1.375 14 residues pruned to eliminate duplicates Z: 42 33.177 1.996 0.620 0.548 1.000 0.537 CB 1.530 39 residues pruned to eliminate duplicates Z: 16 26.366 2.016 0.514 0.899 1.000 0.800 CB 1.594 16 residues pruned to eliminate duplicates Z: 9 17.218 2.203 0.576 0.854 0.875 0.875 CB 1.479 9 residues pruned to eliminate duplicates Z: 17 21.871 1.949 0.464 0.855 1.000 0.875 CA 1.415 17 residues pruned to eliminate duplicates Z: 6 8.942 1.674 0.252 0.855 1.000 1.000 CB 1.408 Z: 18 18.656 1.952 0.242 0.911 1.000 0.706 CB 1.323 18 residues pruned to eliminate duplicates Z: 17 17.714 1.727 0.810 0.834 0.875 0.562 CB 1.213 17 residues pruned to eliminate duplicates Z: 16 18.360 1.789 0.368 0.885 1.000 0.733 CB 1.399 16 residues pruned to eliminate duplicates Z: 15 10.252 1.696 0.440 0.741 0.929 0.571 CB 0.974 15 residues pruned to eliminate duplicates Z: 13 14.051 1.749 0.405 0.838 0.917 0.667 CB 1.347 13 residues pruned to eliminate duplicates Z: 19 22.704 1.848 0.533 0.877 0.944 0.722 CB 1.452 19 residues pruned to eliminate duplicates Z: 16 19.261 1.779 0.573 0.900 1.000 0.867 CB 1.270 16 residues pruned to eliminate duplicates Z: 16 18.833 1.779 0.445 0.894 1.000 0.933 CB 1.357 16 residues pruned to eliminate duplicates Z: 10 17.016 2.081 0.286 0.911 1.000 1.000 CA 1.503 10 residues pruned to eliminate duplicates Z: 18 24.703 1.894 0.617 0.872 1.000 0.647 CB 1.425 18 residues pruned to eliminate duplicates Z: 10 17.407 2.081 0.253 0.890 1.000 0.889 CA 1.600 10 residues pruned to eliminate duplicates Z: 17 18.191 1.760 0.498 0.910 1.000 0.875 CB 1.224 17 residues pruned to eliminate duplicates Z: 70 34.354 1.967 0.606 0.590 0.942 0.609 CB 1.275 70 residues pruned to eliminate duplicates Z: 18 15.782 1.897 0.694 0.889 0.882 0.529 CB 0.971 18 residues pruned to eliminate duplicates Z: 55 39.480 2.015 0.677 0.596 0.981 0.574 CB 1.478 63 residues pruned to eliminate duplicates Z: 16 23.114 1.946 0.610 0.860 0.933 0.733 CB 1.501 16 residues pruned to eliminate duplicates Z: 21 16.951 1.933 0.459 0.696 0.900 0.750 CB 1.248 21 residues pruned to eliminate duplicates Z: 13 9.915 1.693 0.287 0.891 1.000 0.917 CB 0.944 13 residues pruned to eliminate duplicates Z: 9 3.992 1.736 0.326 0.324 0.750 0.375 CB 0.992 Z: 11 16.782 1.823 0.302 0.905 1.000 0.900 CA 1.592 11 residues pruned to eliminate duplicates Z: 10 11.356 1.838 0.502 0.848 0.889 0.667 CB 1.144 10 residues pruned to eliminate duplicates Z: 10 17.399 2.093 0.360 0.882 1.000 0.556 CB 1.473 10 residues pruned to eliminate duplicates Z: 14 12.474 1.817 0.229 0.778 0.923 0.692 CB 1.313 14 residues pruned to eliminate duplicates Z: 16 27.980 2.066 0.576 0.912 1.000 0.933 CB 1.572 16 residues pruned to eliminate duplicates Z: 8 8.448 1.605 0.572 0.734 1.000 0.714 N 1.025 8 residues pruned to eliminate duplicates Z: 12 11.631 1.723 0.875 0.914 1.000 0.727 CB 0.768 Z: 10 13.107 1.797 0.450 0.859 0.889 0.778 CB 1.388 10 residues pruned to eliminate duplicates Z: 18 19.539 1.985 0.316 0.871 1.000 0.824 CB 1.324 18 residues pruned to eliminate duplicates Z: 7 3.748 1.723 0.235 0.510 0.833 0.167 CB 0.853 Z: 6 7.795 1.601 0.546 0.746 1.000 0.400 CB 1.130 Z: 16 19.831 1.806 0.770 0.915 1.000 0.667 CB 1.132 16 residues pruned to eliminate duplicates Z: 6 5.666 1.572 0.406 0.813 0.800 0.600 CA 1.091 5 residues pruned to eliminate duplicates Z: 15 17.719 1.784 0.549 0.877 1.000 0.571 CB 1.244 15 residues pruned to eliminate duplicates Z: 19 16.887 1.900 0.451 0.629 0.889 0.556 CB 1.438 19 residues pruned to eliminate duplicates Z: 17 14.080 1.547 0.818 0.892 1.000 0.625 CB 0.899 12 residues pruned to eliminate duplicates Z: 11 8.900 1.817 0.450 0.526 0.800 0.700 CB 1.302 11 residues pruned to eliminate duplicates Z: 23 18.830 1.984 0.638 0.497 0.818 0.636 CB 1.514 24 residues pruned to eliminate duplicates Z: 16 12.423 1.655 0.595 0.900 1.000 0.667 CB 0.868 16 residues pruned to eliminate duplicates Z: 8 8.375 1.630 0.528 0.604 1.000 1.000 CB 1.152 Z: 16 17.331 1.771 0.417 0.910 1.000 0.933 CB 1.264 16 residues pruned to eliminate duplicates Z: 20 18.137 1.719 0.691 0.887 0.895 0.579 CB 1.153 20 residues pruned to eliminate duplicates Z: 17 24.490 1.940 0.657 0.925 1.000 0.688 CB 1.337 19 residues pruned to eliminate duplicates Z: 7 5.183 1.616 0.778 0.733 0.833 0.500 CB 0.716 7 residues pruned to eliminate duplicates Z: 23 17.547 1.882 0.417 0.761 0.909 0.773 CB 1.224 22 residues pruned to eliminate duplicates Z: 16 18.444 1.799 0.419 0.889 1.000 0.800 CB 1.343 16 residues pruned to eliminate duplicates Z: 10 14.485 1.719 0.742 0.850 1.000 0.556 CA 1.195 10 residues pruned to eliminate duplicates Z: 10 15.771 1.975 0.682 0.744 0.778 0.778 CA 1.636 10 residues pruned to eliminate duplicates Z: 7 5.377 1.767 0.373 0.272 1.000 0.500 N 1.172 Z: 19 22.016 1.896 0.569 0.895 1.000 0.889 CB 1.250 18 residues pruned to eliminate duplicates Z: 18 23.679 1.899 0.456 0.909 1.000 0.824 CB 1.474 18 residues pruned to eliminate duplicates Z: 51 27.609 1.923 0.514 0.664 0.900 0.660 CB 1.280 41 residues pruned to eliminate duplicates Z: 16 14.594 1.651 0.762 0.913 1.000 0.867 CB 0.917 17 residues pruned to eliminate duplicates Z: 8 5.983 1.585 0.074 0.795 0.857 0.714 N 1.196 8 residues pruned to eliminate duplicates Z: 16 15.516 1.792 0.150 0.878 1.000 0.733 CB 1.410 16 residues pruned to eliminate duplicates Z: 7 14.493 1.792 0.690 0.872 1.000 0.833 CB 1.424 7 residues pruned to eliminate duplicates Z: 21 19.985 1.826 0.427 0.860 1.000 0.750 CB 1.261 21 residues pruned to eliminate duplicates Z: 10 11.585 2.020 0.190 0.758 1.000 0.667 CB 1.278 10 residues pruned to eliminate duplicates Z: 13 12.032 1.808 0.784 0.732 0.750 0.500 CB 1.165 10 residues pruned to eliminate duplicates Z: 16 16.614 1.743 0.603 0.840 0.933 0.667 CB 1.228 16 residues pruned to eliminate duplicates Z: 6 5.278 1.552 0.310 0.848 1.000 1.000 CA 0.861 6 residues pruned to eliminate duplicates Z: 14 11.469 1.644 0.853 0.794 0.923 0.846 CB 0.875 14 residues pruned to eliminate duplicates Z: 16 13.010 1.623 0.759 0.896 0.933 0.800 CB 0.903 16 residues pruned to eliminate duplicates Z: 13 10.005 1.734 0.085 0.822 0.917 0.750 CB 1.267 13 residues pruned to eliminate duplicates Z: 19 11.296 1.747 0.314 0.485 0.889 0.667 CB 1.325 19 residues pruned to eliminate duplicates Z: 10 16.074 1.941 0.494 0.827 0.889 0.667 CB 1.566 10 residues pruned to eliminate duplicates Z: 15 18.899 1.875 0.673 0.887 0.857 0.643 CB 1.354 18 residues pruned to eliminate duplicates Z: 19 5.678 1.446 0.729 0.285 0.611 0.278 CB 1.115 19 residues pruned to eliminate duplicates Z: 12 11.927 1.874 0.416 0.461 0.909 0.818 N 1.552 12 residues pruned to eliminate duplicates Z: 13 8.104 1.872 0.364 0.447 0.833 0.583 CB 1.161 13 residues pruned to eliminate duplicates Z: 7 12.173 1.936 0.463 0.821 1.000 0.833 CB 1.328 7 residues pruned to eliminate duplicates Z: 13 7.037 1.800 0.421 0.380 0.750 0.583 CB 1.203 11 residues pruned to eliminate duplicates Z: 16 19.929 1.808 0.644 0.924 1.000 0.733 CB 1.215 16 residues pruned to eliminate duplicates Z: 13 16.197 1.736 0.418 0.884 1.000 0.833 CA 1.372 13 residues pruned to eliminate duplicates Z: 6 3.096 1.501 -0.008 0.290 1.000 0.800 CB 1.177 Z: 11 6.438 1.671 0.386 0.441 0.900 0.700 CB 1.038 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 7.865 1.938 0.685 0.753 0.833 0.500 CB 0.941 7 residues pruned to eliminate duplicates Z: 13 8.612 1.921 0.470 0.544 0.750 0.417 CB 1.124 13 residues pruned to eliminate duplicates Z: 22 16.710 1.934 0.605 0.642 0.857 0.619 CB 1.200 22 residues pruned to eliminate duplicates Z: 24 15.051 1.924 0.604 0.657 0.870 0.696 CB 1.011 24 residues pruned to eliminate duplicates Z: 20 17.055 2.006 0.344 0.721 0.947 0.789 CB 1.255 20 residues pruned to eliminate duplicates Z: 50 31.038 2.006 0.612 0.683 0.898 0.673 CB 1.291 35 residues pruned to eliminate duplicates Z: 20 18.303 1.898 0.367 0.849 1.000 0.737 CB 1.199 20 residues pruned to eliminate duplicates Z: 20 15.923 1.971 0.427 0.734 0.895 0.789 CB 1.176 20 residues pruned to eliminate duplicates Z: 28 16.624 1.849 0.441 0.632 0.926 0.704 CB 1.146 28 residues pruned to eliminate duplicates Z: 21 16.223 1.918 0.478 0.696 0.950 0.800 CB 1.126 21 residues pruned to eliminate duplicates Z: 69 40.876 2.003 0.654 0.643 0.956 0.662 CB 1.370 69 residues pruned to eliminate duplicates Z: 22 17.476 1.966 0.402 0.640 0.952 0.667 CB 1.274 22 residues pruned to eliminate duplicates Z: 25 16.997 1.883 0.430 0.600 0.917 0.542 CB 1.277 25 residues pruned to eliminate duplicates Z: 9 8.686 1.737 0.416 0.595 0.875 0.375 CB 1.303 9 residues pruned to eliminate duplicates Z: 49 39.228 2.077 0.702 0.633 0.958 0.667 CB 1.475 49 residues pruned to eliminate duplicates Z: 50 33.941 2.044 0.674 0.570 0.918 0.653 CB 1.442 50 residues pruned to eliminate duplicates Z: 41 36.101 2.111 0.633 0.635 0.950 0.750 CB 1.536 41 residues pruned to eliminate duplicates Z: 41 33.002 2.103 0.639 0.583 0.925 0.675 CB 1.511 41 residues pruned to eliminate duplicates Z: 45 31.767 2.068 0.593 0.553 0.955 0.636 CB 1.446 43 residues pruned to eliminate duplicates Z: 10 19.133 2.062 0.586 0.890 1.000 1.000 CB 1.402 10 residues pruned to eliminate duplicates Z: 45 26.326 1.928 0.539 0.619 0.932 0.727 CB 1.282 45 residues pruned to eliminate duplicates Z: 66 39.344 2.023 0.590 0.636 0.954 0.692 CB 1.400 43 residues pruned to eliminate duplicates Z: 12 13.066 1.960 0.303 0.674 1.000 0.727 CA 1.314 12 residues pruned to eliminate duplicates Z: 49 36.914 2.065 0.597 0.610 1.000 0.708 CB 1.457 49 residues pruned to eliminate duplicates Z: 50 37.754 2.074 0.606 0.602 0.980 0.714 CB 1.500 50 residues pruned to eliminate duplicates Z: 37 33.025 2.098 0.603 0.599 0.889 0.667 CB 1.675 37 residues pruned to eliminate duplicates Z: 40 37.305 2.143 0.734 0.612 0.923 0.641 CB 1.566 40 residues pruned to eliminate duplicates Z: 47 27.127 1.980 0.475 0.507 0.891 0.696 CB 1.526 47 residues pruned to eliminate duplicates Z: 39 34.209 2.094 0.593 0.560 0.974 0.711 CB 1.612 39 residues pruned to eliminate duplicates Z: 44 24.567 1.922 0.544 0.442 0.907 0.558 CB 1.477 44 residues pruned to eliminate duplicates Z: 66 36.296 2.021 0.593 0.618 0.908 0.631 CB 1.379 66 residues pruned to eliminate duplicates Z: 39 33.149 2.066 0.658 0.573 0.947 0.684 CB 1.545 39 residues pruned to eliminate duplicates Z: 41 28.058 2.000 0.576 0.541 0.950 0.600 CB 1.423 41 residues pruned to eliminate duplicates Z: 51 30.318 1.962 0.560 0.672 0.920 0.700 CB 1.299 51 residues pruned to eliminate duplicates Z: 67 33.546 1.985 0.567 0.529 0.924 0.591 CB 1.395 67 residues pruned to eliminate duplicates Z: 53 29.671 1.983 0.503 0.501 0.923 0.635 CB 1.493 53 residues pruned to eliminate duplicates Z: 65 38.727 2.025 0.633 0.603 0.969 0.719 CB 1.370 65 residues pruned to eliminate duplicates Z: 75 39.052 1.995 0.548 0.609 0.946 0.635 CB 1.401 75 residues pruned to eliminate duplicates Z: 42 35.495 2.104 0.704 0.610 0.951 0.610 CB 1.463 42 residues pruned to eliminate duplicates Z: 55 30.005 1.961 0.665 0.492 0.907 0.537 CB 1.388 55 residues pruned to eliminate duplicates Z: 40 28.291 1.971 0.794 0.488 0.897 0.513 CB 1.445 38 residues pruned to eliminate duplicates Z: 17 18.062 1.882 0.652 0.648 0.938 0.688 CB 1.350 17 residues pruned to eliminate duplicates Z: 46 33.775 2.033 0.706 0.567 0.956 0.600 CB 1.423 46 residues pruned to eliminate duplicates Z: 37 33.151 2.049 0.730 0.557 0.944 0.583 CB 1.561 37 residues pruned to eliminate duplicates Z: 50 39.346 2.077 0.745 0.596 0.980 0.673 CB 1.443 50 residues pruned to eliminate duplicates Z: 37 30.605 2.055 0.761 0.509 0.889 0.556 CB 1.572 37 residues pruned to eliminate duplicates Z: 45 32.152 1.995 0.689 0.540 0.955 0.659 CB 1.450 45 residues pruned to eliminate duplicates Z: 56 36.454 1.981 0.706 0.538 0.927 0.545 CB 1.511 56 residues pruned to eliminate duplicates Z: 55 40.644 2.018 0.786 0.605 0.963 0.593 CB 1.443 55 residues pruned to eliminate duplicates Z: 43 26.809 1.946 0.591 0.472 0.881 0.548 CB 1.561 43 residues pruned to eliminate duplicates Z: 31 33.264 2.087 0.807 0.542 0.933 0.633 CB 1.656 31 residues pruned to eliminate duplicates Z: 54 38.418 2.021 0.697 0.549 0.962 0.623 CB 1.524 54 residues pruned to eliminate duplicates Z: 55 35.759 2.012 0.640 0.541 0.944 0.556 CB 1.500 55 residues pruned to eliminate duplicates Z: 38 33.139 2.055 0.781 0.557 0.919 0.514 CB 1.533 38 residues pruned to eliminate duplicates Z: 69 40.900 2.024 0.694 0.589 0.971 0.647 CB 1.369 69 residues pruned to eliminate duplicates Z: 56 32.605 1.968 0.701 0.562 0.927 0.509 CB 1.333 56 residues pruned to eliminate duplicates Z: 56 41.145 2.036 0.698 0.623 0.982 0.636 CB 1.455 60 residues pruned to eliminate duplicates Z: 76 43.946 2.007 0.689 0.638 0.987 0.667 CB 1.333 75 residues pruned to eliminate duplicates Z: 52 40.383 2.068 0.737 0.615 0.961 0.804 CB 1.470 54 residues pruned to eliminate duplicates Z: 9 4.251 1.578 0.362 0.519 0.875 0.875 CB 0.784 5 residues pruned to eliminate duplicates Z: 9 14.078 1.785 0.708 0.829 1.000 0.625 CA 1.229 8 residues pruned to eliminate duplicates Z: 19 26.121 1.863 0.680 0.872 1.000 0.778 CB 1.434 19 residues pruned to eliminate duplicates Z: 10 15.243 1.737 0.651 0.864 1.000 0.778 CA 1.299 10 residues pruned to eliminate duplicates Z: 22 25.308 1.859 0.592 0.813 0.952 0.571 CB 1.493 25 residues pruned to eliminate duplicates Z: 19 24.450 1.837 0.567 0.900 1.000 0.611 CA 1.430 19 residues pruned to eliminate duplicates Z: 53 34.358 1.939 0.563 0.691 0.885 0.712 CB 1.493 54 residues pruned to eliminate duplicates Z: 17 21.317 1.870 0.558 0.878 0.938 0.688 CA 1.416 17 residues pruned to eliminate duplicates Z: 26 22.842 1.843 0.587 0.723 0.920 0.720 CB 1.389 26 residues pruned to eliminate duplicates Z: 44 31.065 1.931 0.571 0.654 0.953 0.628 CB 1.419 45 residues pruned to eliminate duplicates Z: 15 12.475 1.621 0.503 0.821 0.857 0.786 CB 1.208 15 residues pruned to eliminate duplicates Z: 30 16.742 1.784 0.468 0.630 0.897 0.690 CB 1.172 30 residues pruned to eliminate duplicates Z: 43 27.518 1.927 0.436 0.652 0.929 0.643 CB 1.434 43 residues pruned to eliminate duplicates Z: 34 20.885 1.929 0.335 0.658 0.848 0.667 CB 1.437 34 residues pruned to eliminate duplicates Z: 30 25.186 1.813 0.569 0.715 0.966 0.586 CB 1.402 20 residues pruned to eliminate duplicates Z: 20 24.508 1.749 0.638 0.900 1.000 0.789 CB 1.401 20 residues pruned to eliminate duplicates Z: 37 28.651 1.962 0.443 0.689 0.944 0.611 CB 1.502 37 residues pruned to eliminate duplicates Z: 23 16.719 1.999 0.510 0.479 0.864 0.455 CB 1.397 23 residues pruned to eliminate duplicates Z: 24 15.593 1.972 0.412 0.462 0.826 0.478 CB 1.469 24 residues pruned to eliminate duplicates Z: 22 18.771 2.024 0.415 0.553 0.905 0.667 CB 1.501 22 residues pruned to eliminate duplicates Z: 29 16.407 1.887 0.391 0.477 0.821 0.571 CB 1.472 29 residues pruned to eliminate duplicates Z: 23 12.497 1.852 0.299 0.446 0.818 0.545 CB 1.431 23 residues pruned to eliminate duplicates Z: 23 16.085 2.001 0.505 0.491 0.773 0.545 CB 1.488 23 residues pruned to eliminate duplicates Z: 44 29.896 1.908 0.638 0.635 0.930 0.628 CB 1.382 44 residues pruned to eliminate duplicates Z: 26 18.429 1.939 0.599 0.466 0.800 0.520 CB 1.538 26 residues pruned to eliminate duplicates Z: 24 17.822 1.920 0.504 0.484 0.913 0.478 CB 1.432 24 residues pruned to eliminate duplicates Z: 35 18.749 1.886 0.235 0.537 0.912 0.529 CB 1.461 35 residues pruned to eliminate duplicates Z: 33 25.538 1.971 0.470 0.627 0.938 0.625 CB 1.475 33 residues pruned to eliminate duplicates Z: 34 19.180 1.906 0.380 0.515 0.818 0.545 CB 1.529 34 residues pruned to eliminate duplicates Z: 33 12.099 1.795 0.647 0.350 0.719 0.438 CB 1.184 33 residues pruned to eliminate duplicates Z: 30 14.225 1.935 0.386 0.393 0.759 0.517 CB 1.454 30 residues pruned to eliminate duplicates Z: 22 21.378 1.983 0.607 0.537 0.905 0.571 CB 1.561 22 residues pruned to eliminate duplicates Z: 7 7.984 1.796 0.267 0.706 0.833 0.667 CB 1.425 7 residues pruned to eliminate duplicates Z: 12 6.527 1.687 0.501 0.498 0.636 0.455 CB 1.224 12 residues pruned to eliminate duplicates Z: 30 19.800 1.844 0.702 0.462 0.897 0.552 CB 1.359 30 residues pruned to eliminate duplicates Z: 9 8.415 1.669 0.418 0.653 0.875 0.750 CB 1.246 9 residues pruned to eliminate duplicates Z: 11 9.262 1.636 0.664 0.587 0.800 0.400 N 1.238 11 residues pruned to eliminate duplicates Z: 9 8.655 1.649 0.289 0.673 1.000 0.625 CB 1.228 9 residues pruned to eliminate duplicates Z: 35 26.190 1.921 0.574 0.594 0.971 0.588 CB 1.399 35 residues pruned to eliminate duplicates Z: 32 14.686 1.825 0.436 0.488 0.839 0.484 CB 1.215 32 residues pruned to eliminate duplicates Z: 10 11.822 1.933 0.768 0.683 0.889 0.778 CB 1.096 10 residues pruned to eliminate duplicates Z: 29 10.606 1.745 0.535 0.393 0.786 0.393 CB 1.067 12 residues pruned to eliminate duplicates Z: 9 18.023 1.952 0.871 0.871 1.000 0.875 CB 1.273 9 residues pruned to eliminate duplicates Z: 10 16.505 1.947 0.609 0.880 0.889 0.778 CB 1.432 10 residues pruned to eliminate duplicates Z: 10 14.117 1.944 0.545 0.860 0.889 0.778 CB 1.296 10 residues pruned to eliminate duplicates Z: 10 14.386 1.836 0.548 0.816 1.000 0.556 CB 1.282 10 residues pruned to eliminate duplicates Z: 19 16.125 1.809 0.654 0.680 0.833 0.444 CB 1.293 19 residues pruned to eliminate duplicates Z: 25 15.139 1.785 0.613 0.653 0.917 0.625 CB 1.016 25 residues pruned to eliminate duplicates Z: 8 6.095 1.641 0.330 0.717 0.857 0.571 CB 1.011 8 residues pruned to eliminate duplicates Z: 87 48.030 1.960 0.791 0.700 0.977 0.663 CB 1.259 87 residues pruned to eliminate duplicates Z: 62 39.793 1.979 0.759 0.674 0.967 0.607 CB 1.289 62 residues pruned to eliminate duplicates Z: 23 18.490 1.789 0.749 0.744 1.000 0.636 CB 1.013 23 residues pruned to eliminate duplicates Z: 13 14.185 1.644 0.876 0.918 1.000 0.667 CB 0.936 13 residues pruned to eliminate duplicates Z: 16 16.744 1.754 0.422 0.842 1.000 0.933 CB 1.291 16 residues pruned to eliminate duplicates Z: 18 16.931 1.952 0.548 0.651 0.941 0.765 CB 1.255 18 residues pruned to eliminate duplicates Z: 11 14.202 1.833 0.481 0.796 0.900 0.800 CB 1.418 11 residues pruned to eliminate duplicates Z: 15 12.514 1.866 0.489 0.525 0.857 0.429 CB 1.370 15 residues pruned to eliminate duplicates Z: 22 18.342 1.874 0.362 0.627 0.952 0.571 CB 1.461 22 residues pruned to eliminate duplicates Z: 24 16.389 1.779 0.521 0.596 0.870 0.652 CB 1.326 24 residues pruned to eliminate duplicates Z: 11 13.697 1.854 0.710 0.808 0.900 0.600 CB 1.161 11 residues pruned to eliminate duplicates Z: 22 19.002 1.888 0.537 0.657 0.857 0.667 CB 1.441 22 residues pruned to eliminate duplicates Z: 15 16.433 1.801 0.475 0.752 0.929 0.714 CB 1.422 15 residues pruned to eliminate duplicates Z: 24 17.864 1.814 0.521 0.673 0.913 0.739 CB 1.261 24 residues pruned to eliminate duplicates Z: 23 16.142 1.847 0.549 0.675 0.864 0.545 CB 1.186 23 residues pruned to eliminate duplicates 161 residues left after pruning, divided into chains as follows: A: 52 B: 34 C: 24 D: 51 CC for partial structure against native data = 42.31 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.472, Connect. = 0.757 for dens.mod. cycle 1 = 0.300, Contrast = 0.541, Connect. = 0.778 for dens.mod. cycle 2 = 0.300, Contrast = 0.647, Connect. = 0.800 for dens.mod. cycle 3 = 0.300, Contrast = 0.651, Connect. = 0.801 for dens.mod. cycle 4 = 0.300, Contrast = 0.659, Connect. = 0.803 for dens.mod. cycle 5 = 0.300, Contrast = 0.660, Connect. = 0.803 for dens.mod. cycle 6 = 0.300, Contrast = 0.662, Connect. = 0.804 for dens.mod. cycle 7 = 0.300, Contrast = 0.662, Connect. = 0.805 for dens.mod. cycle 8 = 0.300, Contrast = 0.662, Connect. = 0.805 for dens.mod. cycle 9 = 0.300, Contrast = 0.663, Connect. = 0.806 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 696 peaks > 0.5 sigma used to seed fragment search Space for about 242 unique residues taking solvent into account 183 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 23.127 2.088 0.461 0.861 1.000 1.000 CA 1.761 B: 10 21.154 2.095 0.633 0.793 1.000 0.778 CA 1.594 C: 11 19.379 2.037 0.492 0.865 1.000 0.700 CB 1.478 11 residues pruned to eliminate duplicates D: 10 20.138 2.117 0.602 0.802 1.000 1.000 CA 1.520 10 residues pruned to eliminate duplicates E: 11 16.082 2.033 0.421 0.909 1.000 0.900 CB 1.250 11 residues pruned to eliminate duplicates F: 11 15.119 1.911 0.624 0.805 0.800 0.800 CA 1.476 11 residues pruned to eliminate duplicates G: 12 15.005 1.840 0.641 0.766 0.818 0.727 N 1.446 12 residues pruned to eliminate duplicates H: 11 20.538 2.033 0.557 0.890 1.000 0.700 CB 1.476 11 residues pruned to eliminate duplicates I: 46 35.938 2.059 0.607 0.715 0.933 0.711 CB 1.428 11 residues pruned to eliminate duplicates J: 11 17.320 1.912 0.722 0.780 0.900 0.800 CA 1.443 11 residues pruned to eliminate duplicates K: 11 14.514 1.892 0.296 0.791 1.000 0.800 CA 1.450 11 residues pruned to eliminate duplicates L: 10 20.680 2.169 0.841 0.889 1.000 0.667 CB 1.243 10 residues pruned to eliminate duplicates M: 10 20.372 2.113 0.599 0.798 1.000 0.778 CA 1.549 10 residues pruned to eliminate duplicates N: 10 20.526 2.122 0.510 0.850 1.000 0.778 CA 1.582 10 residues pruned to eliminate duplicates O: 13 16.103 1.842 0.386 0.857 0.917 0.917 CB 1.463 P: 7 9.648 1.924 0.294 0.781 1.000 0.667 CB 1.235 7 residues pruned to eliminate duplicates Q: 11 19.180 2.048 0.582 0.892 0.900 0.500 CB 1.494 11 residues pruned to eliminate duplicates R: 18 15.527 1.768 0.692 0.753 0.824 0.647 CB 1.220 13 residues pruned to eliminate duplicates S: 10 13.139 1.922 0.671 0.677 0.889 0.889 CB 1.304 10 residues pruned to eliminate duplicates T: 19 24.371 1.938 0.654 0.884 1.000 0.667 CB 1.295 19 residues pruned to eliminate duplicates U: 10 20.404 2.188 0.484 0.905 1.000 0.889 CB 1.491 10 residues pruned to eliminate duplicates V: 18 23.442 1.985 0.600 0.909 1.000 0.588 CB 1.270 18 residues pruned to eliminate duplicates W: 13 16.380 1.902 0.312 0.880 1.000 1.000 CB 1.373 13 residues pruned to eliminate duplicates X: 12 17.773 1.692 0.781 0.815 1.000 0.636 N 1.352 11 residues pruned to eliminate duplicates Y: 10 22.178 2.200 0.474 0.894 1.000 0.778 CB 1.635 10 residues pruned to eliminate duplicates Z: 16 13.308 1.751 0.506 0.853 0.867 0.867 CB 1.111 Z: 14 16.240 1.752 0.329 0.902 1.000 1.000 CB 1.381 14 residues pruned to eliminate duplicates Z: 10 13.201 1.836 0.525 0.892 0.889 0.889 CB 1.270 Z: 13 15.935 1.876 0.254 0.917 1.000 0.917 CB 1.380 13 residues pruned to eliminate duplicates Z: 7 15.250 1.937 0.685 0.886 1.000 1.000 CB 1.377 7 residues pruned to eliminate duplicates Z: 66 40.716 1.989 0.681 0.636 0.969 0.631 CB 1.372 29 residues pruned to eliminate duplicates Z: 23 13.271 1.815 0.442 0.676 0.773 0.591 CB 1.190 14 residues pruned to eliminate duplicates Z: 6 8.162 1.908 0.208 0.829 1.000 0.400 CB 1.192 6 residues pruned to eliminate duplicates Z: 15 22.940 1.880 0.945 0.895 0.929 0.571 CB 1.295 15 residues pruned to eliminate duplicates Z: 8 11.836 1.751 0.453 0.780 1.000 0.857 CA 1.374 8 residues pruned to eliminate duplicates Z: 20 16.969 1.899 0.396 0.834 0.895 0.737 CB 1.230 20 residues pruned to eliminate duplicates Z: 11 17.846 1.734 0.780 0.905 1.000 0.900 CB 1.301 10 residues pruned to eliminate duplicates Z: 19 20.648 1.825 0.640 0.829 0.944 0.667 CB 1.296 18 residues pruned to eliminate duplicates Z: 57 31.098 1.941 0.560 0.606 0.911 0.643 CB 1.363 57 residues pruned to eliminate duplicates Z: 8 13.158 1.811 0.927 0.850 1.000 1.000 CA 1.056 8 residues pruned to eliminate duplicates Z: 53 31.076 1.936 0.518 0.650 0.923 0.692 CB 1.382 53 residues pruned to eliminate duplicates Z: 23 17.706 1.910 0.468 0.678 0.955 0.727 CB 1.197 23 residues pruned to eliminate duplicates Z: 32 24.338 1.981 0.533 0.618 0.968 0.581 CB 1.330 32 residues pruned to eliminate duplicates Z: 10 17.956 1.866 0.590 0.885 1.000 0.778 CB 1.456 10 residues pruned to eliminate duplicates Z: 20 14.783 1.930 0.298 0.759 0.947 0.684 CB 1.135 20 residues pruned to eliminate duplicates Z: 16 22.286 1.847 0.789 0.856 0.933 0.733 CB 1.376 16 residues pruned to eliminate duplicates Z: 10 16.221 1.902 0.530 0.876 1.000 0.889 CB 1.350 10 residues pruned to eliminate duplicates Z: 22 15.844 1.920 0.410 0.676 0.857 0.714 CB 1.267 22 residues pruned to eliminate duplicates Z: 20 23.377 1.986 0.464 0.884 1.000 0.789 CB 1.333 20 residues pruned to eliminate duplicates Z: 63 34.010 2.044 0.380 0.632 0.968 0.677 CB 1.398 63 residues pruned to eliminate duplicates Z: 15 25.628 1.934 0.990 0.895 1.000 0.571 CB 1.276 15 residues pruned to eliminate duplicates Z: 12 16.146 1.962 0.557 0.793 0.818 0.727 CB 1.506 12 residues pruned to eliminate duplicates Z: 15 19.554 1.925 0.303 0.896 1.000 1.000 CA 1.492 15 residues pruned to eliminate duplicates Z: 19 15.705 1.943 0.588 0.732 0.833 0.722 CB 1.168 20 residues pruned to eliminate duplicates Z: 20 24.046 1.874 0.816 0.877 0.895 0.579 CB 1.315 20 residues pruned to eliminate duplicates Z: 44 33.228 1.953 0.601 0.710 0.930 0.674 CB 1.440 38 residues pruned to eliminate duplicates Z: 7 7.858 1.716 0.210 0.793 1.000 0.333 CB 1.195 6 residues pruned to eliminate duplicates Z: 20 20.140 1.961 0.403 0.880 0.947 0.789 CB 1.285 20 residues pruned to eliminate duplicates Z: 17 19.143 1.797 0.520 0.913 1.000 0.812 CB 1.240 17 residues pruned to eliminate duplicates Z: 19 19.578 1.955 0.366 0.868 0.944 0.778 CB 1.338 19 residues pruned to eliminate duplicates Z: 8 9.605 1.603 0.399 0.855 1.000 0.714 CA 1.195 8 residues pruned to eliminate duplicates Z: 72 40.400 2.045 0.557 0.652 0.944 0.676 CB 1.386 72 residues pruned to eliminate duplicates Z: 24 16.420 1.805 0.306 0.647 0.957 0.826 CB 1.324 16 residues pruned to eliminate duplicates Z: 6 11.194 1.612 0.614 0.853 1.000 0.800 CA 1.422 6 residues pruned to eliminate duplicates Z: 12 16.740 1.760 0.639 0.856 0.909 0.727 CA 1.419 12 residues pruned to eliminate duplicates Z: 16 18.058 1.810 0.620 0.895 1.000 0.800 CB 1.140 13 residues pruned to eliminate duplicates Z: 16 16.964 1.808 0.475 0.921 1.000 0.800 CB 1.156 16 residues pruned to eliminate duplicates Z: 20 23.208 1.823 0.602 0.899 1.000 0.789 CB 1.303 20 residues pruned to eliminate duplicates Z: 8 8.822 1.643 0.507 0.787 1.000 0.857 CA 1.047 7 residues pruned to eliminate duplicates Z: 6 7.146 1.826 0.537 0.623 0.800 0.600 CB 1.267 Z: 25 24.714 1.892 0.658 0.693 1.000 0.542 CB 1.348 25 residues pruned to eliminate duplicates Z: 48 27.313 1.962 0.497 0.614 0.936 0.638 CB 1.300 48 residues pruned to eliminate duplicates Z: 13 19.180 1.840 1.019 0.898 1.000 0.500 CB 1.066 13 residues pruned to eliminate duplicates Z: 16 22.669 1.869 0.732 0.876 1.000 0.867 CB 1.314 16 residues pruned to eliminate duplicates Z: 10 17.041 2.196 0.299 0.925 1.000 0.778 CB 1.397 10 residues pruned to eliminate duplicates Z: 7 13.146 1.783 0.479 0.885 1.000 0.833 CA 1.469 7 residues pruned to eliminate duplicates Z: 20 19.154 1.892 0.778 0.517 0.842 0.474 CB 1.525 20 residues pruned to eliminate duplicates Z: 17 16.542 1.756 0.337 0.890 1.000 0.938 CB 1.267 17 residues pruned to eliminate duplicates Z: 16 22.515 1.901 0.527 0.891 1.000 0.867 CB 1.440 16 residues pruned to eliminate duplicates Z: 19 24.144 1.893 0.562 0.899 1.000 0.833 CB 1.376 19 residues pruned to eliminate duplicates Z: 16 17.911 1.792 0.473 0.913 1.000 0.867 CB 1.240 16 residues pruned to eliminate duplicates Z: 16 15.740 1.799 0.502 0.882 1.000 0.933 CB 1.088 16 residues pruned to eliminate duplicates Z: 12 10.836 1.702 0.453 0.815 0.909 0.727 CB 1.105 12 residues pruned to eliminate duplicates Z: 8 8.580 1.600 0.463 0.802 0.857 0.714 CA 1.241 8 residues pruned to eliminate duplicates Z: 14 19.276 1.796 0.664 0.933 1.000 0.769 CB 1.249 14 residues pruned to eliminate duplicates Z: 17 16.189 1.697 0.740 0.917 0.938 0.500 CB 1.032 17 residues pruned to eliminate duplicates Z: 17 16.755 1.784 0.302 0.905 1.000 0.938 CB 1.283 17 residues pruned to eliminate duplicates Z: 9 2.559 1.488 0.470 0.340 0.500 0.250 CB 0.984 Z: 38 27.532 2.021 0.488 0.622 0.946 0.622 CB 1.419 39 residues pruned to eliminate duplicates Z: 19 24.496 1.891 0.627 0.900 1.000 0.778 CB 1.341 19 residues pruned to eliminate duplicates Z: 17 18.548 1.705 0.557 0.849 1.000 0.938 CB 1.295 17 residues pruned to eliminate duplicates Z: 11 14.914 1.851 0.419 0.772 1.000 0.500 CA 1.412 11 residues pruned to eliminate duplicates Z: 19 23.293 1.980 0.417 0.908 1.000 0.889 CB 1.390 19 residues pruned to eliminate duplicates Z: 18 13.082 1.833 0.588 0.556 0.765 0.471 CB 1.349 18 residues pruned to eliminate duplicates Z: 18 19.685 2.002 0.703 0.627 0.882 0.647 CB 1.409 18 residues pruned to eliminate duplicates Z: 11 11.367 1.950 0.213 0.795 0.900 0.700 CB 1.304 11 residues pruned to eliminate duplicates Z: 21 11.866 1.831 0.308 0.594 0.900 0.600 CB 1.126 21 residues pruned to eliminate duplicates Z: 23 16.230 1.863 0.374 0.707 0.909 0.727 CB 1.232 23 residues pruned to eliminate duplicates Z: 16 21.694 1.895 0.519 0.889 1.000 0.933 CB 1.401 16 residues pruned to eliminate duplicates Z: 16 21.852 1.893 0.544 0.889 1.000 0.933 CB 1.390 16 residues pruned to eliminate duplicates Z: 6 6.530 1.457 0.160 0.820 1.000 1.000 N 1.309 6 residues pruned to eliminate duplicates Z: 15 16.519 1.828 0.367 0.906 0.929 0.857 CB 1.354 10 residues pruned to eliminate duplicates Z: 19 22.716 1.978 0.388 0.882 1.000 0.833 CB 1.412 19 residues pruned to eliminate duplicates Z: 20 22.619 1.848 0.657 0.834 1.000 0.789 CB 1.271 20 residues pruned to eliminate duplicates Z: 11 17.052 1.782 0.544 0.854 1.000 0.700 CA 1.448 11 residues pruned to eliminate duplicates Z: 15 18.112 1.816 0.627 0.844 0.929 0.786 CA 1.313 15 residues pruned to eliminate duplicates Z: 6 8.769 1.827 0.260 0.890 1.000 1.000 CA 1.225 6 residues pruned to eliminate duplicates Z: 19 23.564 1.824 0.856 0.869 0.889 0.556 CB 1.348 19 residues pruned to eliminate duplicates Z: 11 15.194 1.806 0.517 0.836 1.000 0.800 CB 1.313 11 residues pruned to eliminate duplicates Z: 15 16.870 1.894 0.575 0.833 0.857 0.643 CB 1.322 15 residues pruned to eliminate duplicates Z: 6 8.441 1.819 0.359 0.868 1.000 0.800 CB 1.116 6 residues pruned to eliminate duplicates Z: 6 9.167 1.929 0.195 0.864 1.000 1.000 CB 1.303 6 residues pruned to eliminate duplicates Z: 11 18.305 1.832 0.746 0.815 1.000 0.800 CA 1.376 11 residues pruned to eliminate duplicates Z: 6 5.288 1.770 0.306 0.844 0.600 0.400 CA 1.269 6 residues pruned to eliminate duplicates Z: 23 26.820 1.970 0.628 0.761 1.000 0.545 CB 1.413 23 residues pruned to eliminate duplicates Z: 14 10.596 1.838 -0.025 0.753 0.923 0.538 CB 1.418 14 residues pruned to eliminate duplicates Z: 15 13.162 1.911 0.474 0.669 0.786 0.714 CB 1.359 15 residues pruned to eliminate duplicates Z: 19 23.708 1.876 0.551 0.875 1.000 0.889 CB 1.396 19 residues pruned to eliminate duplicates Z: 20 14.807 1.789 0.407 0.686 0.842 0.684 CB 1.352 16 residues pruned to eliminate duplicates Z: 20 20.660 1.952 0.338 0.887 1.000 0.684 CB 1.309 20 residues pruned to eliminate duplicates Z: 17 17.812 1.733 0.711 0.849 0.938 0.688 CB 1.188 17 residues pruned to eliminate duplicates Z: 10 16.711 1.894 0.587 0.883 1.000 0.778 CB 1.339 10 residues pruned to eliminate duplicates Z: 7 12.813 1.731 0.651 0.862 1.000 0.833 CA 1.345 7 residues pruned to eliminate duplicates Z: 8 3.167 1.617 0.383 0.212 0.714 0.286 CB 1.052 Z: 15 16.358 1.834 0.428 0.929 1.000 1.000 CB 1.168 15 residues pruned to eliminate duplicates Z: 17 18.013 1.719 0.442 0.935 1.000 0.875 CB 1.266 17 residues pruned to eliminate duplicates Z: 7 4.668 1.519 0.099 0.702 1.000 0.667 CB 0.950 7 residues pruned to eliminate duplicates Z: 32 19.009 1.880 0.531 0.559 0.871 0.613 CB 1.286 32 residues pruned to eliminate duplicates Z: 14 14.223 1.773 0.462 0.859 0.923 0.692 CB 1.213 14 residues pruned to eliminate duplicates Z: 15 14.652 1.844 0.275 0.903 1.000 0.929 CB 1.187 15 residues pruned to eliminate duplicates Z: 8 10.009 1.618 0.352 0.872 1.000 0.857 CB 1.260 8 residues pruned to eliminate duplicates Z: 15 16.480 1.803 0.538 0.941 1.000 0.857 CB 1.103 15 residues pruned to eliminate duplicates Z: 15 22.597 1.973 0.528 0.915 1.000 1.000 CB 1.415 15 residues pruned to eliminate duplicates Z: 16 15.244 1.789 0.328 0.925 1.000 0.867 CB 1.162 16 residues pruned to eliminate duplicates Z: 20 24.323 1.857 0.695 0.864 0.947 0.579 CB 1.372 20 residues pruned to eliminate duplicates Z: 20 20.220 1.806 0.512 0.836 1.000 0.526 CB 1.272 20 residues pruned to eliminate duplicates Z: 14 17.546 1.751 0.678 0.880 0.923 0.769 CB 1.300 14 residues pruned to eliminate duplicates Z: 40 17.391 1.774 0.472 0.576 0.897 0.590 CB 1.104 40 residues pruned to eliminate duplicates Z: 10 16.520 1.982 0.311 0.854 1.000 0.889 CA 1.564 10 residues pruned to eliminate duplicates Z: 13 7.963 1.714 0.533 0.466 0.917 0.333 CB 0.988 13 residues pruned to eliminate duplicates Z: 12 6.688 1.702 0.188 0.460 0.818 0.455 CB 1.270 12 residues pruned to eliminate duplicates Z: 15 19.721 1.765 0.739 0.897 1.000 0.929 CB 1.229 15 residues pruned to eliminate duplicates Z: 6 12.237 1.790 0.547 0.872 1.000 1.000 CA 1.440 6 residues pruned to eliminate duplicates Z: 17 19.099 1.854 0.396 0.908 1.000 0.938 CA 1.310 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 16 25.088 1.867 0.932 0.883 1.000 0.800 CB 1.299 16 residues pruned to eliminate duplicates Z: 50 31.510 1.946 0.589 0.667 0.898 0.653 CB 1.389 50 residues pruned to eliminate duplicates Z: 84 39.909 1.990 0.490 0.661 0.940 0.663 CB 1.354 84 residues pruned to eliminate duplicates Z: 42 29.338 2.041 0.691 0.564 0.927 0.634 CB 1.346 42 residues pruned to eliminate duplicates Z: 53 38.038 2.066 0.620 0.739 0.942 0.673 CB 1.351 51 residues pruned to eliminate duplicates Z: 15 14.562 1.833 0.693 0.698 0.929 0.714 CB 1.127 15 residues pruned to eliminate duplicates Z: 53 32.900 1.979 0.711 0.644 0.942 0.635 CB 1.250 53 residues pruned to eliminate duplicates Z: 52 36.376 2.051 0.681 0.681 0.902 0.569 CB 1.388 52 residues pruned to eliminate duplicates Z: 50 30.552 1.970 0.533 0.641 0.918 0.612 CB 1.380 24 residues pruned to eliminate duplicates Z: 8 8.149 1.531 0.621 0.833 1.000 0.714 CA 0.931 8 residues pruned to eliminate duplicates Z: 53 33.391 1.957 0.577 0.675 0.942 0.615 CB 1.355 55 residues pruned to eliminate duplicates Z: 8 8.418 1.743 0.384 0.592 1.000 0.857 CA 1.207 8 residues pruned to eliminate duplicates Z: 54 31.146 1.916 0.499 0.655 0.943 0.623 CB 1.367 20 residues pruned to eliminate duplicates Z: 12 14.531 1.937 0.558 0.654 0.909 0.727 CB 1.383 12 residues pruned to eliminate duplicates Z: 39 31.887 2.084 0.531 0.723 0.974 0.605 CB 1.362 39 residues pruned to eliminate duplicates Z: 48 31.055 2.017 0.589 0.670 0.915 0.638 CB 1.320 48 residues pruned to eliminate duplicates Z: 48 30.538 1.971 0.535 0.689 0.915 0.660 CB 1.353 48 residues pruned to eliminate duplicates Z: 51 30.297 1.970 0.537 0.677 0.900 0.740 CB 1.336 51 residues pruned to eliminate duplicates Z: 49 34.731 2.031 0.626 0.662 0.917 0.708 CB 1.424 49 residues pruned to eliminate duplicates Z: 48 32.476 2.025 0.537 0.680 0.915 0.745 CB 1.410 48 residues pruned to eliminate duplicates Z: 49 25.733 1.893 0.550 0.572 0.917 0.542 CB 1.288 20 residues pruned to eliminate duplicates Z: 20 21.407 1.891 0.601 0.872 1.000 0.737 CB 1.182 20 residues pruned to eliminate duplicates Z: 26 24.961 1.940 0.664 0.756 0.920 0.680 CB 1.339 26 residues pruned to eliminate duplicates Z: 47 29.243 2.027 0.469 0.700 0.913 0.609 CB 1.322 47 residues pruned to eliminate duplicates Z: 24 25.664 2.035 0.621 0.761 0.957 0.652 CB 1.345 24 residues pruned to eliminate duplicates Z: 25 24.144 1.989 0.616 0.750 0.958 0.750 CB 1.280 25 residues pruned to eliminate duplicates Z: 24 24.680 2.014 0.449 0.813 0.957 0.652 CB 1.404 24 residues pruned to eliminate duplicates Z: 48 31.473 2.018 0.528 0.703 0.936 0.766 CB 1.322 48 residues pruned to eliminate duplicates Z: 47 32.947 2.033 0.608 0.692 0.935 0.696 CB 1.333 47 residues pruned to eliminate duplicates Z: 44 28.684 1.996 0.539 0.668 0.907 0.791 CB 1.344 44 residues pruned to eliminate duplicates Z: 47 33.259 2.036 0.492 0.722 0.957 0.696 CB 1.381 47 residues pruned to eliminate duplicates Z: 28 20.341 1.954 0.551 0.573 0.889 0.741 CB 1.354 28 residues pruned to eliminate duplicates Z: 46 33.061 2.052 0.495 0.712 0.956 0.733 CB 1.388 29 residues pruned to eliminate duplicates Z: 12 20.780 2.151 0.342 0.788 1.000 0.818 CB 1.685 12 residues pruned to eliminate duplicates Z: 30 21.968 2.000 0.371 0.652 0.897 0.724 CB 1.439 30 residues pruned to eliminate duplicates Z: 46 33.846 2.074 0.625 0.700 0.911 0.689 CB 1.369 46 residues pruned to eliminate duplicates Z: 38 31.899 2.100 0.620 0.713 0.946 0.595 CB 1.343 39 residues pruned to eliminate duplicates Z: 12 22.123 1.945 0.643 0.848 1.000 0.818 CB 1.548 12 residues pruned to eliminate duplicates Z: 49 31.957 2.010 0.600 0.665 0.917 0.667 CB 1.343 49 residues pruned to eliminate duplicates Z: 50 31.756 1.989 0.535 0.663 0.939 0.694 CB 1.361 50 residues pruned to eliminate duplicates Z: 28 19.142 1.974 0.571 0.578 0.815 0.630 CB 1.353 28 residues pruned to eliminate duplicates Z: 24 21.590 2.010 0.608 0.596 0.913 0.783 CB 1.392 24 residues pruned to eliminate duplicates Z: 56 33.865 1.964 0.610 0.699 0.945 0.727 CB 1.274 52 residues pruned to eliminate duplicates Z: 12 18.620 2.272 0.507 0.662 0.909 0.727 CB 1.553 12 residues pruned to eliminate duplicates Z: 48 33.726 2.007 0.562 0.709 0.957 0.596 CB 1.355 48 residues pruned to eliminate duplicates Z: 29 23.847 2.033 0.498 0.647 0.929 0.786 CB 1.389 29 residues pruned to eliminate duplicates Z: 44 32.439 2.008 0.591 0.659 0.907 0.674 CB 1.473 44 residues pruned to eliminate duplicates Z: 63 30.909 1.932 0.545 0.602 0.935 0.694 CB 1.276 63 residues pruned to eliminate duplicates Z: 39 28.085 2.025 0.531 0.531 0.974 0.684 CB 1.463 39 residues pruned to eliminate duplicates Z: 51 33.865 1.980 0.691 0.624 0.920 0.660 CB 1.382 51 residues pruned to eliminate duplicates Z: 63 36.592 1.981 0.654 0.607 0.952 0.581 CB 1.347 63 residues pruned to eliminate duplicates Z: 33 20.264 1.929 0.309 0.596 0.938 0.719 CB 1.381 33 residues pruned to eliminate duplicates Z: 15 9.352 2.036 0.342 0.286 0.786 0.500 CB 1.483 15 residues pruned to eliminate duplicates Z: 66 33.913 2.012 0.488 0.631 0.892 0.738 CB 1.393 66 residues pruned to eliminate duplicates Z: 88 43.992 2.008 0.559 0.692 0.954 0.667 CB 1.325 88 residues pruned to eliminate duplicates Z: 34 21.819 1.954 0.459 0.588 0.909 0.667 CB 1.347 34 residues pruned to eliminate duplicates Z: 13 12.734 2.089 0.409 0.387 0.917 0.417 CB 1.536 13 residues pruned to eliminate duplicates Z: 32 24.464 2.001 0.487 0.640 0.968 0.645 CB 1.338 32 residues pruned to eliminate duplicates Z: 60 37.700 2.048 0.537 0.672 0.966 0.695 CB 1.377 60 residues pruned to eliminate duplicates Z: 27 16.122 1.771 0.521 0.633 0.962 0.615 CB 1.078 27 residues pruned to eliminate duplicates Z: 25 17.344 1.845 0.453 0.662 0.958 0.667 CB 1.186 25 residues pruned to eliminate duplicates Z: 75 37.146 1.995 0.590 0.601 0.959 0.541 CB 1.289 75 residues pruned to eliminate duplicates Z: 42 28.842 1.947 0.691 0.619 0.951 0.707 CB 1.285 42 residues pruned to eliminate duplicates Z: 24 23.594 1.994 0.619 0.708 0.957 0.609 CB 1.319 24 residues pruned to eliminate duplicates Z: 63 39.158 2.017 0.687 0.655 0.952 0.694 CB 1.330 63 residues pruned to eliminate duplicates Z: 56 29.787 2.036 0.568 0.573 0.855 0.600 CB 1.372 56 residues pruned to eliminate duplicates Z: 26 19.387 1.910 0.598 0.665 0.920 0.640 CB 1.185 26 residues pruned to eliminate duplicates Z: 26 19.561 1.874 0.617 0.713 0.920 0.560 CB 1.157 26 residues pruned to eliminate duplicates Z: 16 13.773 1.761 0.303 0.888 1.000 0.733 CB 1.117 16 residues pruned to eliminate duplicates Z: 60 37.369 2.035 0.616 0.669 0.966 0.695 CB 1.310 60 residues pruned to eliminate duplicates Z: 84 35.328 1.948 0.538 0.618 0.892 0.614 CB 1.299 84 residues pruned to eliminate duplicates Z: 36 21.252 1.911 0.478 0.547 0.943 0.600 CB 1.289 36 residues pruned to eliminate duplicates Z: 24 20.248 1.913 0.576 0.702 0.957 0.696 CB 1.218 24 residues pruned to eliminate duplicates Z: 86 43.245 2.009 0.591 0.671 0.929 0.659 CB 1.348 86 residues pruned to eliminate duplicates Z: 25 19.860 1.827 0.696 0.666 0.917 0.625 CB 1.224 25 residues pruned to eliminate duplicates Z: 38 22.531 1.928 0.524 0.556 0.892 0.622 CB 1.339 38 residues pruned to eliminate duplicates Z: 87 46.371 2.018 0.660 0.673 0.965 0.686 CB 1.319 87 residues pruned to eliminate duplicates Z: 58 34.356 1.966 0.617 0.612 0.912 0.632 CB 1.411 58 residues pruned to eliminate duplicates Z: 26 18.224 1.900 0.484 0.706 0.960 0.720 CB 1.116 26 residues pruned to eliminate duplicates Z: 35 29.628 1.961 0.676 0.670 1.000 0.706 CB 1.322 36 residues pruned to eliminate duplicates Z: 16 18.640 1.810 0.685 0.929 1.000 0.867 CB 1.105 15 residues pruned to eliminate duplicates Z: 20 20.741 1.753 0.662 0.815 0.947 0.789 CB 1.311 20 residues pruned to eliminate duplicates Z: 20 19.338 1.657 0.521 0.812 1.000 0.789 CB 1.342 20 residues pruned to eliminate duplicates Z: 28 15.955 1.839 0.406 0.599 0.852 0.630 CB 1.269 28 residues pruned to eliminate duplicates Z: 18 17.486 1.947 0.523 0.692 1.000 0.647 CB 1.200 18 residues pruned to eliminate duplicates Z: 23 16.619 1.900 0.498 0.686 0.909 0.636 CB 1.154 23 residues pruned to eliminate duplicates Z: 29 18.395 1.818 0.541 0.590 0.929 0.714 CB 1.227 29 residues pruned to eliminate duplicates Z: 25 14.805 1.832 0.513 0.547 0.875 0.583 CB 1.189 25 residues pruned to eliminate duplicates Z: 19 15.591 1.940 0.479 0.706 0.889 0.667 CB 1.195 19 residues pruned to eliminate duplicates Z: 21 19.345 1.950 0.613 0.733 0.950 0.700 CB 1.174 21 residues pruned to eliminate duplicates Z: 22 20.259 1.886 0.624 0.718 0.952 0.619 CB 1.244 22 residues pruned to eliminate duplicates Z: 23 17.001 1.892 0.594 0.699 0.864 0.636 CB 1.161 23 residues pruned to eliminate duplicates Z: 30 17.198 1.796 0.481 0.625 0.897 0.621 CB 1.190 30 residues pruned to eliminate duplicates Z: 25 22.396 1.885 0.562 0.811 0.958 0.750 CB 1.236 25 residues pruned to eliminate duplicates Z: 8 12.797 1.611 0.691 0.821 1.000 0.714 CB 1.344 8 residues pruned to eliminate duplicates Z: 26 21.919 1.865 0.554 0.800 0.960 0.720 CB 1.212 26 residues pruned to eliminate duplicates Z: 24 19.502 1.869 0.638 0.746 0.913 0.652 CB 1.167 24 residues pruned to eliminate duplicates Z: 23 14.646 1.832 0.475 0.678 0.818 0.455 CB 1.199 23 residues pruned to eliminate duplicates Z: 13 12.704 1.754 0.523 0.701 0.917 0.583 CB 1.247 13 residues pruned to eliminate duplicates Z: 20 12.779 1.750 0.363 0.549 0.947 0.474 CB 1.237 20 residues pruned to eliminate duplicates Z: 12 15.493 1.834 0.518 0.805 0.909 0.545 CB 1.415 12 residues pruned to eliminate duplicates Z: 10 15.283 1.915 0.546 0.889 0.889 0.667 CB 1.394 10 residues pruned to eliminate duplicates Z: 14 8.408 1.757 0.435 0.628 0.769 0.538 CB 1.065 14 residues pruned to eliminate duplicates Z: 11 9.871 1.830 0.363 0.786 0.800 0.500 CB 1.216 11 residues pruned to eliminate duplicates Z: 11 14.764 1.815 0.301 0.855 1.000 0.700 CA 1.460 11 residues pruned to eliminate duplicates Z: 10 13.490 1.789 0.322 0.864 1.000 0.667 CA 1.394 10 residues pruned to eliminate duplicates Z: 18 11.416 1.643 0.376 0.589 0.941 0.529 CB 1.195 18 residues pruned to eliminate duplicates Z: 12 9.900 1.700 0.464 0.582 0.909 0.364 CB 1.220 12 residues pruned to eliminate duplicates Z: 51 31.487 1.930 0.564 0.626 0.920 0.520 CB 1.424 85 residues pruned to eliminate duplicates Z: 6 6.695 1.674 0.524 0.698 0.800 0.800 CA 1.224 6 residues pruned to eliminate duplicates Z: 37 35.549 2.026 0.788 0.685 0.944 0.667 CB 1.462 37 residues pruned to eliminate duplicates Z: 22 23.259 1.932 0.631 0.734 0.952 0.476 CB 1.370 22 residues pruned to eliminate duplicates Z: 29 23.965 1.886 0.507 0.672 0.929 0.643 CB 1.464 29 residues pruned to eliminate duplicates Z: 52 31.443 1.924 0.596 0.677 0.922 0.588 CB 1.321 52 residues pruned to eliminate duplicates Z: 23 26.825 1.958 0.723 0.755 1.000 0.682 CB 1.352 23 residues pruned to eliminate duplicates Z: 22 24.364 1.955 0.565 0.790 0.952 0.571 CB 1.414 22 residues pruned to eliminate duplicates Z: 47 27.608 1.914 0.467 0.663 0.935 0.435 CB 1.335 47 residues pruned to eliminate duplicates Z: 42 33.009 1.999 0.576 0.702 0.927 0.707 CB 1.469 42 residues pruned to eliminate duplicates Z: 42 32.717 1.992 0.612 0.676 0.927 0.659 CB 1.460 42 residues pruned to eliminate duplicates Z: 38 33.690 2.017 0.602 0.698 0.973 0.649 CB 1.471 38 residues pruned to eliminate duplicates Z: 23 24.953 1.907 0.549 0.766 1.000 0.682 CA 1.423 23 residues pruned to eliminate duplicates Z: 25 23.372 1.907 0.486 0.771 0.958 0.708 CB 1.382 25 residues pruned to eliminate duplicates Z: 20 8.933 1.778 0.357 0.415 0.737 0.368 CB 1.259 20 residues pruned to eliminate duplicates Z: 25 20.647 1.939 0.617 0.612 0.875 0.333 CB 1.381 25 residues pruned to eliminate duplicates Z: 42 29.858 1.967 0.570 0.650 0.927 0.561 CB 1.416 42 residues pruned to eliminate duplicates Z: 23 24.011 1.964 0.576 0.717 0.955 0.500 CB 1.424 23 residues pruned to eliminate duplicates Z: 26 25.801 1.877 0.654 0.755 1.000 0.640 CB 1.324 26 residues pruned to eliminate duplicates Z: 38 35.595 2.006 0.644 0.725 0.973 0.649 CB 1.488 38 residues pruned to eliminate duplicates Z: 52 32.988 1.951 0.568 0.692 0.882 0.725 CB 1.435 37 residues pruned to eliminate duplicates Z: 21 22.766 1.800 0.751 0.811 0.950 0.500 CB 1.297 21 residues pruned to eliminate duplicates Z: 38 34.478 2.016 0.600 0.715 1.000 0.703 CB 1.447 38 residues pruned to eliminate duplicates Z: 37 34.611 2.022 0.663 0.691 0.972 0.611 CB 1.482 37 residues pruned to eliminate duplicates Z: 35 28.201 1.955 0.622 0.666 0.941 0.706 CB 1.390 35 residues pruned to eliminate duplicates Z: 18 21.037 2.072 0.622 0.541 0.941 0.529 CB 1.549 18 residues pruned to eliminate duplicates Z: 22 18.985 2.000 0.495 0.530 0.905 0.619 CB 1.486 22 residues pruned to eliminate duplicates Z: 41 32.247 1.998 0.641 0.663 0.925 0.575 CB 1.445 41 residues pruned to eliminate duplicates Z: 18 19.567 2.034 0.697 0.525 0.882 0.588 CB 1.520 18 residues pruned to eliminate duplicates Z: 16 19.821 2.069 0.619 0.569 0.933 0.600 CB 1.532 16 residues pruned to eliminate duplicates Z: 37 29.274 1.988 0.616 0.615 0.889 0.611 CB 1.533 37 residues pruned to eliminate duplicates Z: 38 36.156 2.021 0.796 0.697 0.946 0.486 CB 1.446 38 residues pruned to eliminate duplicates Z: 19 19.923 1.985 0.681 0.542 0.944 0.556 CB 1.430 19 residues pruned to eliminate duplicates Z: 16 23.047 2.097 0.772 0.578 0.933 0.600 CA 1.591 16 residues pruned to eliminate duplicates Z: 20 21.632 2.041 0.685 0.578 0.895 0.632 CB 1.496 20 residues pruned to eliminate duplicates Z: 24 20.060 1.972 0.522 0.530 0.957 0.522 CB 1.414 24 residues pruned to eliminate duplicates Z: 26 20.049 1.931 0.531 0.561 0.920 0.560 CB 1.390 26 residues pruned to eliminate duplicates Z: 26 19.227 1.936 0.592 0.560 0.880 0.600 CB 1.338 10 residues pruned to eliminate duplicates Z: 8 7.739 1.722 0.290 0.623 1.000 0.714 CB 1.173 8 residues pruned to eliminate duplicates 138 residues left after pruning, divided into chains as follows: A: 52 B: 34 C: 52 CC for partial structure against native data = 36.90 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.483, Connect. = 0.751 for dens.mod. cycle 1 = 0.300, Contrast = 0.553, Connect. = 0.777 for dens.mod. cycle 2 = 0.300, Contrast = 0.652, Connect. = 0.800 for dens.mod. cycle 3 = 0.300, Contrast = 0.654, Connect. = 0.801 for dens.mod. cycle 4 = 0.300, Contrast = 0.661, Connect. = 0.802 for dens.mod. cycle 5 = 0.300, Contrast = 0.662, Connect. = 0.803 for dens.mod. cycle 6 = 0.300, Contrast = 0.663, Connect. = 0.804 for dens.mod. cycle 7 = 0.300, Contrast = 0.663, Connect. = 0.805 for dens.mod. cycle 8 = 0.300, Contrast = 0.663, Connect. = 0.806 for dens.mod. cycle 9 = 0.300, Contrast = 0.663, Connect. = 0.807 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 683 peaks > 0.5 sigma used to seed fragment search Space for about 242 unique residues taking solvent into account 174 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 25.471 2.226 0.500 0.890 1.000 1.000 CA 1.829 B: 11 19.135 2.118 0.401 0.858 1.000 0.800 CB 1.502 10 residues pruned to eliminate duplicates C: 10 18.861 2.050 0.516 0.824 1.000 0.778 CA 1.529 D: 10 19.973 2.037 0.623 0.787 1.000 0.778 CA 1.566 10 residues pruned to eliminate duplicates E: 13 19.184 1.949 0.465 0.866 0.917 0.833 CB 1.549 11 residues pruned to eliminate duplicates F: 10 19.391 2.063 0.772 0.779 1.000 0.667 CA 1.382 10 residues pruned to eliminate duplicates G: 11 15.162 1.836 0.240 0.869 1.000 1.000 CA 1.538 11 residues pruned to eliminate duplicates H: 10 19.253 2.042 0.611 0.818 1.000 0.778 CA 1.480 10 residues pruned to eliminate duplicates I: 10 20.323 2.037 0.737 0.812 1.000 0.889 CA 1.460 10 residues pruned to eliminate duplicates J: 19 29.147 2.003 0.696 0.912 1.000 0.500 CB 1.432 K: 13 16.090 1.962 0.428 0.858 0.917 0.750 CB 1.333 13 residues pruned to eliminate duplicates L: 19 19.086 1.935 0.307 0.859 0.944 0.778 CB 1.385 M: 19 25.031 1.955 0.893 0.911 0.944 0.833 CB 1.196 19 residues pruned to eliminate duplicates N: 20 24.965 1.873 0.594 0.858 0.947 0.632 CB 1.491 19 residues pruned to eliminate duplicates O: 21 22.544 1.950 0.391 0.870 0.950 0.650 CB 1.428 21 residues pruned to eliminate duplicates P: 9 13.591 1.717 0.754 0.805 1.000 0.875 CB 1.222 Q: 11 15.381 2.107 0.268 0.815 1.000 0.900 CB 1.385 11 residues pruned to eliminate duplicates R: 21 19.073 1.802 0.568 0.832 0.900 0.650 CB 1.259 21 residues pruned to eliminate duplicates S: 10 19.418 2.043 0.744 0.789 0.889 0.667 CA 1.585 10 residues pruned to eliminate duplicates T: 20 24.016 1.980 0.448 0.893 1.000 0.737 CB 1.379 20 residues pruned to eliminate duplicates U: 13 15.661 1.943 0.250 0.855 1.000 0.750 CB 1.374 13 residues pruned to eliminate duplicates V: 20 27.682 1.952 0.735 0.893 1.000 0.684 CB 1.346 20 residues pruned to eliminate duplicates W: 22 16.411 2.042 0.415 0.442 0.905 0.429 CB 1.454 X: 10 18.842 2.083 0.451 0.849 1.000 0.667 CA 1.540 10 residues pruned to eliminate duplicates Y: 73 38.100 2.020 0.582 0.569 0.944 0.639 CB 1.392 65 residues pruned to eliminate duplicates Z: 11 17.718 1.891 0.438 0.857 1.000 1.000 CA 1.519 10 residues pruned to eliminate duplicates Z: 15 19.748 1.879 0.422 0.898 1.000 0.786 CB 1.413 Z: 48 30.383 1.950 0.632 0.622 0.894 0.574 CB 1.388 40 residues pruned to eliminate duplicates Z: 11 16.926 1.999 0.561 0.749 0.900 0.700 CA 1.526 11 residues pruned to eliminate duplicates Z: 16 21.719 1.771 0.682 0.887 1.000 0.867 CB 1.357 15 residues pruned to eliminate duplicates Z: 17 26.960 2.071 0.584 0.890 1.000 0.750 CB 1.478 17 residues pruned to eliminate duplicates Z: 42 29.424 1.969 0.726 0.537 0.951 0.659 CB 1.371 40 residues pruned to eliminate duplicates Z: 18 20.881 2.001 0.408 0.887 0.941 0.882 CB 1.377 18 residues pruned to eliminate duplicates Z: 9 14.284 1.854 0.473 0.821 1.000 0.375 CA 1.400 9 residues pruned to eliminate duplicates Z: 8 9.561 1.806 0.197 0.857 1.000 0.857 CA 1.231 Z: 9 10.519 1.925 0.801 0.529 0.750 0.500 N 1.391 9 residues pruned to eliminate duplicates Z: 10 15.356 1.817 0.662 0.838 1.000 0.778 CB 1.267 10 residues pruned to eliminate duplicates Z: 9 10.600 1.874 0.302 0.847 0.875 0.500 CB 1.304 9 residues pruned to eliminate duplicates Z: 15 16.205 1.839 0.666 0.879 0.786 0.714 CB 1.305 15 residues pruned to eliminate duplicates Z: 9 16.687 1.897 0.663 0.883 1.000 0.625 CB 1.352 10 residues pruned to eliminate duplicates Z: 20 21.423 1.851 0.654 0.798 0.895 0.421 CB 1.383 20 residues pruned to eliminate duplicates Z: 18 23.679 1.960 0.546 0.858 1.000 0.765 CB 1.395 18 residues pruned to eliminate duplicates Z: 10 20.234 2.046 0.579 0.837 1.000 0.889 CA 1.562 10 residues pruned to eliminate duplicates Z: 15 20.499 1.911 0.584 0.881 1.000 0.857 CB 1.310 15 residues pruned to eliminate duplicates Z: 7 13.726 1.845 1.006 0.742 1.000 0.667 CB 1.220 7 residues pruned to eliminate duplicates Z: 9 22.243 2.168 0.737 0.783 1.000 0.625 CA 1.629 9 residues pruned to eliminate duplicates Z: 6 11.808 1.876 0.867 0.818 1.000 0.400 CB 1.144 6 residues pruned to eliminate duplicates Z: 20 24.763 1.974 0.577 0.879 0.947 0.632 CB 1.396 20 residues pruned to eliminate duplicates Z: 16 18.478 1.821 0.565 0.905 1.000 1.000 CB 1.192 6 residues pruned to eliminate duplicates Z: 12 16.449 2.070 0.356 0.724 0.909 0.818 CB 1.587 12 residues pruned to eliminate duplicates Z: 15 16.334 1.890 0.303 0.892 1.000 0.786 CB 1.274 15 residues pruned to eliminate duplicates Z: 31 23.582 1.997 0.497 0.569 0.967 0.533 CB 1.394 31 residues pruned to eliminate duplicates Z: 7 5.879 1.788 0.209 0.608 0.833 0.500 N 1.202 7 residues pruned to eliminate duplicates Z: 6 10.846 1.976 0.326 0.858 1.000 1.000 CA 1.364 6 residues pruned to eliminate duplicates Z: 8 4.596 1.691 0.324 0.306 0.714 0.571 CB 1.347 Z: 16 15.168 1.770 0.408 0.915 1.000 0.733 CB 1.111 16 residues pruned to eliminate duplicates Z: 15 16.542 1.799 0.439 0.820 0.929 0.714 CA 1.393 15 residues pruned to eliminate duplicates Z: 22 15.536 2.005 0.443 0.551 0.810 0.619 CB 1.377 22 residues pruned to eliminate duplicates Z: 6 4.620 1.689 0.578 0.577 0.800 0.600 CB 0.899 Z: 10 5.458 1.794 0.114 0.420 0.778 0.556 CB 1.272 10 residues pruned to eliminate duplicates Z: 6 10.211 1.859 0.243 0.883 1.000 0.800 CB 1.429 6 residues pruned to eliminate duplicates Z: 7 10.370 1.777 0.652 0.770 1.000 0.667 CB 1.135 7 residues pruned to eliminate duplicates Z: 16 15.023 1.805 0.601 0.871 1.000 0.400 CB 0.979 16 residues pruned to eliminate duplicates Z: 19 27.453 1.962 0.566 0.889 1.000 0.722 CB 1.517 19 residues pruned to eliminate duplicates Z: 19 21.898 1.958 0.532 0.880 0.944 0.611 CB 1.319 19 residues pruned to eliminate duplicates Z: 54 31.310 1.962 0.480 0.655 0.906 0.604 CB 1.416 62 residues pruned to eliminate duplicates Z: 15 11.062 1.546 0.514 0.868 0.929 0.857 CB 0.994 Z: 20 22.843 1.954 0.522 0.895 0.947 0.632 CB 1.334 20 residues pruned to eliminate duplicates Z: 20 25.181 2.001 0.458 0.905 1.000 0.842 CB 1.409 18 residues pruned to eliminate duplicates Z: 19 11.352 1.731 0.464 0.694 0.833 0.667 CB 1.061 10 residues pruned to eliminate duplicates Z: 10 13.909 1.997 0.354 0.810 0.889 0.556 CB 1.472 10 residues pruned to eliminate duplicates Z: 15 17.437 1.881 0.346 0.875 0.929 0.714 CB 1.442 15 residues pruned to eliminate duplicates Z: 9 9.446 1.657 0.327 0.820 1.000 0.875 CB 1.151 Z: 16 17.179 1.773 0.547 0.918 1.000 0.800 CB 1.140 16 residues pruned to eliminate duplicates Z: 15 18.653 1.900 0.594 0.833 1.000 0.714 CB 1.236 15 residues pruned to eliminate duplicates Z: 8 9.704 1.796 0.284 0.827 1.000 0.857 CA 1.198 8 residues pruned to eliminate duplicates Z: 12 14.407 1.954 0.770 0.786 0.909 0.636 CB 1.074 12 residues pruned to eliminate duplicates Z: 23 12.594 1.783 0.293 0.526 0.909 0.545 CB 1.249 23 residues pruned to eliminate duplicates Z: 19 29.848 2.058 0.623 0.875 1.000 0.611 CB 1.532 19 residues pruned to eliminate duplicates Z: 19 19.301 1.810 0.537 0.846 1.000 0.556 CB 1.215 19 residues pruned to eliminate duplicates 7 1.420 1.395 0.509 0.347 0.667 0.333 CB 0.488 ? Z: 9 14.559 1.782 0.566 0.886 1.000 0.750 CA 1.331 9 residues pruned to eliminate duplicates Z: 14 11.664 1.702 0.261 0.849 0.923 0.615 CB 1.210 14 residues pruned to eliminate duplicates Z: 24 14.803 1.985 0.402 0.439 0.913 0.522 CB 1.294 24 residues pruned to eliminate duplicates Z: 14 14.994 1.909 0.633 0.658 0.923 0.462 CB 1.248 13 residues pruned to eliminate duplicates Z: 54 35.258 1.994 0.546 0.664 0.962 0.585 CB 1.403 56 residues pruned to eliminate duplicates Z: 16 18.992 1.842 0.568 0.865 0.933 0.800 CB 1.333 16 residues pruned to eliminate duplicates Z: 16 19.526 2.029 0.570 0.573 0.933 0.600 CB 1.580 16 residues pruned to eliminate duplicates Z: 10 10.632 1.884 0.301 0.797 1.000 0.667 CB 1.115 10 residues pruned to eliminate duplicates Z: 20 17.824 2.043 0.477 0.447 1.000 0.737 CB 1.431 20 residues pruned to eliminate duplicates Z: 11 6.081 1.740 0.320 0.452 0.700 0.600 CB 1.256 11 residues pruned to eliminate duplicates Z: 38 31.362 2.004 0.531 0.730 0.946 0.703 CB 1.445 38 residues pruned to eliminate duplicates Z: 18 21.671 1.959 0.468 0.847 1.000 0.588 CB 1.357 18 residues pruned to eliminate duplicates Z: 16 19.092 1.822 0.572 0.929 1.000 1.000 CB 1.204 16 residues pruned to eliminate duplicates Z: 6 10.529 1.808 0.392 0.888 1.000 0.600 CB 1.348 6 residues pruned to eliminate duplicates Z: 13 7.913 1.736 0.435 0.467 0.833 0.417 CB 1.138 13 residues pruned to eliminate duplicates Z: 15 17.183 1.815 0.488 0.897 1.000 0.714 CB 1.217 15 residues pruned to eliminate duplicates Z: 17 19.233 1.745 0.693 0.912 1.000 0.750 CB 1.152 16 residues pruned to eliminate duplicates Z: 15 22.707 1.909 1.039 0.835 0.929 0.714 CB 1.257 15 residues pruned to eliminate duplicates Z: 9 2.324 1.371 0.899 0.271 0.500 0.250 CB 0.818 Z: 19 24.881 1.958 0.703 0.867 0.944 0.611 CB 1.362 19 residues pruned to eliminate duplicates Z: 15 20.777 1.861 0.555 0.892 1.000 0.786 CB 1.378 15 residues pruned to eliminate duplicates Z: 8 4.669 1.497 0.767 0.347 0.714 0.429 CB 1.103 8 residues pruned to eliminate duplicates Z: 19 23.766 1.971 0.444 0.881 1.000 0.778 CB 1.425 19 residues pruned to eliminate duplicates Z: 6 13.521 2.304 0.242 0.683 1.000 0.800 O 1.786 6 residues pruned to eliminate duplicates Z: 10 13.483 1.847 0.208 0.904 1.000 0.889 CA 1.436 10 residues pruned to eliminate duplicates Z: 6 4.148 1.674 0.097 0.803 0.800 0.800 CB 0.969 Z: 15 22.064 1.906 0.784 0.860 1.000 0.786 CB 1.275 15 residues pruned to eliminate duplicates Z: 21 30.174 1.976 0.617 0.890 1.000 0.650 CB 1.518 21 residues pruned to eliminate duplicates Z: 15 14.268 2.019 0.189 0.584 0.929 0.643 CA 1.577 15 residues pruned to eliminate duplicates Z: 16 12.932 1.760 0.446 0.871 0.933 0.800 CB 1.025 16 residues pruned to eliminate duplicates Z: 9 16.183 2.166 0.143 0.904 1.000 1.000 CA 1.647 9 residues pruned to eliminate duplicates Z: 15 18.575 1.829 0.401 0.896 1.000 0.857 CB 1.388 15 residues pruned to eliminate duplicates Z: 10 11.359 1.769 0.186 0.867 1.000 0.778 CA 1.321 10 residues pruned to eliminate duplicates Z: 15 18.249 1.836 0.625 0.860 1.000 0.714 CB 1.202 15 residues pruned to eliminate duplicates Z: 7 12.468 2.006 0.494 0.827 1.000 1.000 CB 1.280 7 residues pruned to eliminate duplicates Z: 22 30.126 1.846 0.768 0.888 1.000 0.667 CB 1.452 22 residues pruned to eliminate duplicates Z: 11 4.081 1.702 0.286 0.281 0.600 0.300 CB 1.258 Z: 8 4.095 1.832 0.080 0.379 0.714 0.571 CB 1.246 Z: 12 18.838 1.979 0.391 0.900 1.000 0.818 CB 1.474 12 residues pruned to eliminate duplicates Z: 8 8.024 1.723 0.270 0.553 1.000 0.571 CB 1.316 8 residues pruned to eliminate duplicates Z: 15 10.063 1.514 0.667 0.894 1.000 0.857 CB 0.764 15 residues pruned to eliminate duplicates Z: 11 3.456 1.470 0.251 0.459 0.900 0.400 CB 0.689 Z: 25 16.782 1.888 0.480 0.598 0.792 0.583 CB 1.411 25 residues pruned to eliminate duplicates Z: 19 21.404 1.921 0.574 0.867 0.944 0.667 CB 1.292 19 residues pruned to eliminate duplicates Z: 10 6.794 1.712 0.418 0.494 0.778 0.667 CB 1.207 9 residues pruned to eliminate duplicates Z: 14 14.822 1.807 0.131 0.865 1.000 0.769 CB 1.474 14 residues pruned to eliminate duplicates Z: 37 34.728 2.043 0.688 0.744 0.944 0.556 CB 1.429 37 residues pruned to eliminate duplicates Z: 52 31.297 2.025 0.500 0.649 0.941 0.647 CB 1.334 63 residues pruned to eliminate duplicates Z: 14 12.022 1.623 0.466 0.890 1.000 0.692 CB 1.008 15 residues pruned to eliminate duplicates Z: 65 36.446 1.999 0.498 0.687 0.969 0.766 CB 1.323 65 residues pruned to eliminate duplicates Z: 6 6.745 1.520 0.597 0.567 1.000 0.800 CB 1.164 Z: 16 17.005 1.799 0.355 0.918 1.000 0.800 CA 1.270 16 residues pruned to eliminate duplicates Z: 16 17.979 1.823 0.557 0.930 1.000 0.800 CB 1.144 16 residues pruned to eliminate duplicates Z: 15 17.533 1.674 0.694 0.831 1.000 0.714 CB 1.241 15 residues pruned to eliminate duplicates Z: 8 2.858 1.360 0.188 0.373 0.857 0.571 CB 0.893 Z: 11 6.628 1.641 0.248 0.648 0.800 0.700 CB 1.115 11 residues pruned to eliminate duplicates Z: 12 14.680 1.791 0.342 0.906 1.000 0.909 CB 1.310 12 residues pruned to eliminate duplicates Z: 15 22.918 1.896 0.689 0.895 1.000 0.929 CB 1.371 15 residues pruned to eliminate duplicates Z: 12 20.915 2.015 0.497 0.902 1.000 0.909 CB 1.492 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 19 24.306 1.989 0.458 0.899 1.000 0.833 CB 1.412 19 residues pruned to eliminate duplicates Z: 77 38.478 2.013 0.584 0.613 0.921 0.605 CB 1.351 77 residues pruned to eliminate duplicates Z: 54 37.370 2.028 0.621 0.673 0.943 0.660 CB 1.412 52 residues pruned to eliminate duplicates Z: 19 28.175 2.004 0.613 0.914 1.000 0.722 CB 1.453 19 residues pruned to eliminate duplicates Z: 52 35.149 2.011 0.666 0.684 0.902 0.706 CB 1.376 52 residues pruned to eliminate duplicates Z: 26 28.408 1.978 0.568 0.795 0.960 0.720 CB 1.474 26 residues pruned to eliminate duplicates Z: 69 42.730 2.075 0.539 0.669 0.971 0.662 CB 1.431 69 residues pruned to eliminate duplicates Z: 78 43.345 2.030 0.584 0.642 0.961 0.636 CB 1.400 78 residues pruned to eliminate duplicates Z: 52 34.700 2.032 0.582 0.693 0.980 0.627 CB 1.292 52 residues pruned to eliminate duplicates Z: 51 34.181 2.040 0.554 0.684 0.940 0.680 CB 1.370 51 residues pruned to eliminate duplicates Z: 24 18.680 2.072 0.390 0.601 0.913 0.565 CB 1.346 24 residues pruned to eliminate duplicates Z: 52 31.303 2.012 0.506 0.655 0.922 0.667 CB 1.359 47 residues pruned to eliminate duplicates Z: 12 18.267 2.144 0.268 0.808 1.000 0.727 CB 1.549 12 residues pruned to eliminate duplicates Z: 64 37.490 2.046 0.580 0.621 0.937 0.635 CB 1.391 64 residues pruned to eliminate duplicates Z: 22 21.546 2.162 0.418 0.658 0.952 0.667 CB 1.390 22 residues pruned to eliminate duplicates Z: 68 41.445 2.074 0.562 0.664 0.955 0.612 CB 1.406 68 residues pruned to eliminate duplicates Z: 57 40.485 2.041 0.647 0.716 0.946 0.625 CB 1.399 57 residues pruned to eliminate duplicates Z: 46 38.028 2.114 0.621 0.720 0.956 0.622 CB 1.419 46 residues pruned to eliminate duplicates Z: 29 24.184 2.092 0.364 0.639 0.964 0.679 CB 1.458 29 residues pruned to eliminate duplicates Z: 54 36.946 2.035 0.534 0.669 0.962 0.660 CB 1.446 54 residues pruned to eliminate duplicates Z: 50 36.630 2.054 0.552 0.712 0.980 0.735 CB 1.382 50 residues pruned to eliminate duplicates Z: 67 44.616 2.084 0.701 0.661 0.955 0.742 CB 1.399 67 residues pruned to eliminate duplicates Z: 26 18.838 2.003 0.503 0.557 0.840 0.720 CB 1.410 26 residues pruned to eliminate duplicates Z: 11 12.811 1.768 1.046 0.429 0.800 0.500 N 1.508 11 residues pruned to eliminate duplicates Z: 76 43.331 2.056 0.596 0.619 0.947 0.653 CB 1.440 76 residues pruned to eliminate duplicates Z: 80 43.775 2.030 0.595 0.662 0.949 0.709 CB 1.380 80 residues pruned to eliminate duplicates Z: 30 24.419 1.928 0.627 0.555 0.931 0.586 CB 1.472 30 residues pruned to eliminate duplicates Z: 86 45.835 2.013 0.562 0.655 0.965 0.635 CB 1.419 86 residues pruned to eliminate duplicates Z: 69 40.425 2.016 0.609 0.641 0.956 0.662 CB 1.385 69 residues pruned to eliminate duplicates Z: 67 40.927 2.075 0.640 0.657 0.924 0.636 CB 1.385 67 residues pruned to eliminate duplicates Z: 41 18.707 1.873 0.413 0.425 0.900 0.550 CB 1.342 41 residues pruned to eliminate duplicates Z: 54 38.134 2.068 0.528 0.702 0.962 0.774 CB 1.433 54 residues pruned to eliminate duplicates Z: 53 35.687 2.023 0.636 0.638 0.904 0.635 CB 1.453 53 residues pruned to eliminate duplicates Z: 52 37.863 2.056 0.540 0.695 0.941 0.725 CB 1.488 52 residues pruned to eliminate duplicates Z: 54 37.080 2.073 0.551 0.722 0.925 0.717 CB 1.402 54 residues pruned to eliminate duplicates Z: 68 42.600 2.030 0.667 0.660 0.955 0.597 CB 1.388 68 residues pruned to eliminate duplicates Z: 54 33.814 2.051 0.395 0.674 0.943 0.660 CB 1.466 54 residues pruned to eliminate duplicates Z: 53 36.293 2.043 0.559 0.694 0.923 0.615 CB 1.433 53 residues pruned to eliminate duplicates Z: 52 35.491 2.045 0.547 0.682 0.902 0.706 CB 1.474 51 residues pruned to eliminate duplicates Z: 9 7.796 1.789 0.249 0.681 1.000 0.625 CB 1.044 9 residues pruned to eliminate duplicates Z: 54 34.319 2.028 0.516 0.670 0.906 0.623 CB 1.446 54 residues pruned to eliminate duplicates Z: 54 36.260 2.031 0.490 0.675 0.981 0.736 CB 1.428 54 residues pruned to eliminate duplicates Z: 82 40.709 2.040 0.565 0.649 0.926 0.580 CB 1.333 82 residues pruned to eliminate duplicates Z: 68 40.115 2.062 0.494 0.659 0.970 0.627 CB 1.414 68 residues pruned to eliminate duplicates Z: 50 29.578 1.965 0.521 0.611 0.918 0.551 CB 1.386 39 residues pruned to eliminate duplicates Z: 19 30.513 2.039 0.751 0.894 0.944 0.556 CB 1.530 19 residues pruned to eliminate duplicates Z: 51 35.914 2.025 0.590 0.671 0.940 0.740 CB 1.434 51 residues pruned to eliminate duplicates Z: 46 37.721 2.122 0.569 0.720 0.956 0.667 CB 1.448 46 residues pruned to eliminate duplicates Z: 48 31.981 1.980 0.624 0.639 0.915 0.702 CB 1.392 49 residues pruned to eliminate duplicates Z: 21 29.605 1.960 0.737 0.873 1.000 0.400 CB 1.416 21 residues pruned to eliminate duplicates Z: 65 36.598 2.068 0.603 0.605 0.938 0.672 CB 1.332 65 residues pruned to eliminate duplicates Z: 64 43.484 2.045 0.713 0.638 0.968 0.587 CB 1.418 64 residues pruned to eliminate duplicates Z: 13 13.762 2.121 0.575 0.289 0.917 0.750 CB 1.646 13 residues pruned to eliminate duplicates Z: 13 14.236 2.141 0.460 0.290 1.000 0.667 CB 1.663 13 residues pruned to eliminate duplicates Z: 77 44.396 2.050 0.612 0.625 0.961 0.632 CB 1.426 77 residues pruned to eliminate duplicates Z: 30 16.404 1.873 0.487 0.376 0.931 0.517 CB 1.341 30 residues pruned to eliminate duplicates Z: 22 20.719 2.089 0.526 0.511 0.952 0.476 CB 1.473 22 residues pruned to eliminate duplicates Z: 76 49.005 2.095 0.644 0.673 0.987 0.733 CB 1.420 76 residues pruned to eliminate duplicates Z: 23 18.194 2.047 0.559 0.497 0.909 0.500 CB 1.340 23 residues pruned to eliminate duplicates Z: 82 42.473 2.001 0.601 0.631 0.951 0.605 CB 1.371 55 residues pruned to eliminate duplicates Z: 7 3.678 1.565 0.677 0.286 0.667 0.333 O 1.092 7 residues pruned to eliminate duplicates Z: 37 23.940 1.964 0.604 0.467 0.889 0.444 CB 1.474 37 residues pruned to eliminate duplicates Z: 37 25.230 1.936 0.554 0.583 0.972 0.750 CB 1.326 37 residues pruned to eliminate duplicates Z: 40 28.076 1.949 0.667 0.534 0.923 0.590 CB 1.450 40 residues pruned to eliminate duplicates Z: 32 22.880 1.974 0.533 0.469 0.968 0.516 CB 1.447 32 residues pruned to eliminate duplicates Z: 79 40.322 2.034 0.632 0.635 0.885 0.641 CB 1.370 79 residues pruned to eliminate duplicates Z: 58 35.048 1.969 0.845 0.538 0.930 0.579 CB 1.323 58 residues pruned to eliminate duplicates Z: 34 26.409 1.981 0.650 0.604 0.939 0.697 CB 1.357 34 residues pruned to eliminate duplicates Z: 35 19.716 1.882 0.486 0.587 0.941 0.500 CB 1.182 35 residues pruned to eliminate duplicates Z: 34 25.611 2.011 0.519 0.605 0.939 0.606 CB 1.406 34 residues pruned to eliminate duplicates Z: 35 27.428 1.983 0.606 0.615 0.971 0.676 CB 1.366 35 residues pruned to eliminate duplicates Z: 25 21.049 1.929 0.499 0.722 0.958 0.542 CB 1.269 25 residues pruned to eliminate duplicates Z: 33 31.852 2.026 0.694 0.643 1.000 0.625 CB 1.435 33 residues pruned to eliminate duplicates Z: 34 29.824 2.009 0.692 0.602 1.000 0.636 CB 1.386 34 residues pruned to eliminate duplicates Z: 34 30.642 2.011 0.621 0.655 1.000 0.636 CB 1.417 34 residues pruned to eliminate duplicates Z: 36 29.800 1.984 0.750 0.618 0.971 0.571 CB 1.336 36 residues pruned to eliminate duplicates Z: 86 46.872 2.059 0.575 0.670 0.953 0.706 CB 1.406 86 residues pruned to eliminate duplicates Z: 35 27.281 1.989 0.638 0.616 0.941 0.735 CB 1.368 35 residues pruned to eliminate duplicates Z: 34 28.615 2.017 0.653 0.650 0.970 0.697 CB 1.340 34 residues pruned to eliminate duplicates Z: 90 49.110 2.026 0.737 0.700 0.933 0.573 CB 1.322 90 residues pruned to eliminate duplicates Z: 35 30.025 1.981 0.680 0.625 0.971 0.500 CB 1.417 37 residues pruned to eliminate duplicates Z: 17 17.277 1.708 0.691 0.884 1.000 0.625 CB 1.081 17 residues pruned to eliminate duplicates Z: 45 34.129 2.025 0.622 0.685 0.955 0.659 CB 1.384 45 residues pruned to eliminate duplicates Z: 24 21.558 1.940 0.612 0.547 0.870 0.565 CA 1.579 24 residues pruned to eliminate duplicates Z: 11 8.337 1.763 0.348 0.427 0.900 0.400 O 1.330 11 residues pruned to eliminate duplicates Z: 13 6.987 1.719 0.275 0.387 0.750 0.583 CB 1.383 13 residues pruned to eliminate duplicates Z: 25 16.778 1.774 0.544 0.636 0.875 0.458 CB 1.257 25 residues pruned to eliminate duplicates Z: 43 32.117 1.975 0.642 0.658 0.929 0.595 CB 1.421 43 residues pruned to eliminate duplicates Z: 15 19.981 1.872 0.433 0.894 1.000 0.714 CB 1.427 15 residues pruned to eliminate duplicates Z: 38 17.457 1.759 0.540 0.489 0.865 0.622 CB 1.239 38 residues pruned to eliminate duplicates Z: 26 16.975 1.766 0.527 0.640 0.880 0.720 CB 1.255 26 residues pruned to eliminate duplicates Z: 18 11.251 1.775 0.272 0.577 0.882 0.529 CB 1.272 18 residues pruned to eliminate duplicates Z: 17 9.029 1.781 0.159 0.520 0.812 0.625 CB 1.319 17 residues pruned to eliminate duplicates Z: 10 13.644 1.903 0.597 0.757 0.889 0.667 CB 1.339 10 residues pruned to eliminate duplicates Z: 12 7.215 1.763 0.339 0.691 0.727 0.545 CB 1.064 12 residues pruned to eliminate duplicates Z: 18 12.140 1.746 0.220 0.694 0.882 0.647 CB 1.313 18 residues pruned to eliminate duplicates Z: 7 11.473 1.947 0.301 0.817 1.000 0.833 CA 1.403 7 residues pruned to eliminate duplicates Z: 18 10.882 1.772 0.298 0.521 0.882 0.471 CB 1.275 18 residues pruned to eliminate duplicates Z: 48 21.533 1.847 0.490 0.548 0.894 0.489 CB 1.218 30 residues pruned to eliminate duplicates Z: 6 7.378 1.735 0.448 0.697 0.800 0.600 CA 1.372 6 residues pruned to eliminate duplicates Z: 61 34.177 1.935 0.496 0.675 0.900 0.633 CB 1.442 61 residues pruned to eliminate duplicates Z: 53 29.393 1.932 0.557 0.613 0.904 0.500 CB 1.348 53 residues pruned to eliminate duplicates Z: 53 30.457 1.890 0.664 0.607 0.904 0.596 CB 1.342 53 residues pruned to eliminate duplicates Z: 131 53.095 1.999 0.580 0.659 0.915 0.638 CB 1.389 151 residues pruned to eliminate duplicates Z: 31 23.887 1.864 0.631 0.628 0.867 0.600 CB 1.467 31 residues pruned to eliminate duplicates Z: 49 32.986 1.966 0.579 0.664 0.917 0.667 CB 1.438 57 residues pruned to eliminate duplicates Z: 38 34.452 2.033 0.642 0.699 0.973 0.568 CB 1.454 38 residues pruned to eliminate duplicates Z: 38 34.464 2.015 0.604 0.713 0.973 0.676 CB 1.485 38 residues pruned to eliminate duplicates Z: 40 29.375 1.984 0.541 0.682 0.923 0.667 CB 1.409 40 residues pruned to eliminate duplicates Z: 22 24.480 1.959 0.591 0.741 0.952 0.667 CB 1.450 22 residues pruned to eliminate duplicates Z: 24 27.018 1.966 0.593 0.746 1.000 0.783 CB 1.443 24 residues pruned to eliminate duplicates Z: 28 26.178 2.012 0.515 0.706 0.926 0.630 CB 1.481 28 residues pruned to eliminate duplicates Z: 46 31.919 1.997 0.480 0.669 0.933 0.578 CB 1.475 46 residues pruned to eliminate duplicates Z: 37 33.601 2.051 0.579 0.701 0.972 0.500 CB 1.480 37 residues pruned to eliminate duplicates Z: 25 23.594 1.888 0.575 0.703 0.958 0.542 CB 1.405 25 residues pruned to eliminate duplicates Z: 37 35.834 2.062 0.622 0.725 0.944 0.583 CB 1.542 37 residues pruned to eliminate duplicates Z: 24 27.611 2.031 0.505 0.803 0.957 0.652 CB 1.511 24 residues pruned to eliminate duplicates Z: 23 25.188 1.984 0.558 0.736 0.955 0.545 CB 1.473 23 residues pruned to eliminate duplicates Z: 56 34.451 1.966 0.465 0.689 0.945 0.673 CB 1.434 56 residues pruned to eliminate duplicates Z: 37 33.946 2.044 0.571 0.746 0.944 0.667 CB 1.497 37 residues pruned to eliminate duplicates Z: 27 24.069 1.948 0.486 0.711 0.962 0.769 CB 1.399 27 residues pruned to eliminate duplicates Z: 46 31.790 2.006 0.480 0.656 0.956 0.600 CB 1.445 46 residues pruned to eliminate duplicates Z: 51 28.515 1.912 0.502 0.578 0.880 0.540 CB 1.479 51 residues pruned to eliminate duplicates Z: 23 15.329 1.954 0.350 0.515 0.818 0.545 CB 1.493 23 residues pruned to eliminate duplicates Z: 46 32.882 2.004 0.491 0.659 0.978 0.644 CB 1.448 46 residues pruned to eliminate duplicates Z: 14 21.961 2.115 0.515 0.673 1.000 0.692 CA 1.621 14 residues pruned to eliminate duplicates Z: 19 20.532 2.029 0.587 0.558 1.000 0.667 CB 1.420 19 residues pruned to eliminate duplicates Z: 61 38.918 1.952 0.635 0.668 0.967 0.600 CB 1.394 59 residues pruned to eliminate duplicates Z: 10 17.487 2.070 0.598 0.776 0.889 0.556 CA 1.553 10 residues pruned to eliminate duplicates Z: 41 24.611 1.892 0.734 0.583 0.825 0.550 CB 1.328 41 residues pruned to eliminate duplicates Z: 38 35.626 2.040 0.730 0.699 0.946 0.595 CB 1.463 38 residues pruned to eliminate duplicates Z: 33 29.123 1.939 0.650 0.648 0.969 0.625 CB 1.448 33 residues pruned to eliminate duplicates 171 residues left after pruning, divided into chains as follows: A: 22 B: 149 CC for partial structure against native data = 44.62 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.476, Connect. = 0.761 for dens.mod. cycle 1 = 0.300, Contrast = 0.542, Connect. = 0.783 for dens.mod. cycle 2 = 0.300, Contrast = 0.650, Connect. = 0.804 for dens.mod. cycle 3 = 0.300, Contrast = 0.654, Connect. = 0.804 for dens.mod. cycle 4 = 0.300, Contrast = 0.661, Connect. = 0.804 for dens.mod. cycle 5 = 0.300, Contrast = 0.660, Connect. = 0.805 for dens.mod. cycle 6 = 0.300, Contrast = 0.664, Connect. = 0.806 for dens.mod. cycle 7 = 0.300, Contrast = 0.663, Connect. = 0.807 for dens.mod. cycle 8 = 0.300, Contrast = 0.664, Connect. = 0.807 for dens.mod. cycle 9 = 0.300, Contrast = 0.664, Connect. = 0.808 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.94 - 3.87 - 3.36 - 3.04 - 2.82 - 2.64 - 2.51 - 2.40 - 2.30 - 2.21 0.625 0.704 0.710 0.673 0.549 0.517 0.514 0.494 0.477 0.453 0.711 0.806 0.831 0.810 0.670 0.629 0.619 0.595 0.582 0.543 N 1173 1185 1167 1195 1143 1238 1135 1144 1232 1112 Estimated mean FOM = 0.572 Pseudo-free CC = 60.64 % Best trace (cycle 4 with CC 44.62%) was saved as ./2pg4-2.2-parrot-hancs/2pg4-2.2-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 1.1 - Setup, data input and phasing 3.2 - FFTs and peak-searches 8.2 - Sphere of influence 0.1 - Rest of density modification 0.0 - Alpha-helix search 231.4 - Tripeptide search 2861.7 - Chain tracing 0.0 - NCS analysis 4.8 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 17:38:41 Total time: 3110.54 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 52.09 Used memory is bytes: 3164240