null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:27:04 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: ./1vkz-2.9-parrot-noncs/1vkz-2.9-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vkz-2.9-parrot-noncs/1vkz-2.9-parrot-noncs.ins Phases from ./1vkz-2.9-parrot-noncs/1vkz-2.9-parrot-noncs.phi Native data from ./1vkz-2.9-parrot-noncs/1vkz-2.9-parrot-noncs.hkl Listing output to ./1vkz-2.9-parrot-noncs/1vkz-2.9-parrot-noncs.lst Phases output to ./1vkz-2.9-parrot-noncs/1vkz-2.9-parrot-noncs.phs Poly-Ala trace output to ./1vkz-2.9-parrot-noncs/1vkz-2.9-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 1 21 1 Allowed origin shift code: 2 17875 Reflections read from file ./1vkz-2.9-parrot-noncs/1vkz-2.9-parrot-noncs.phi 17875 Reflections read from file ./1vkz-2.9-parrot-noncs/1vkz-2.9-parrot-noncs.hkl 17875 Unique data, highest resolution = 2.900 Angstroms Anisotropic scaling: intensities multiplied by 0.000008h^2 +0.000623k^2 -0.000357l^2 +0.000000kl -0.000406hl +0.000000hk 538 Reflections with d > 3.100 and 0 in range 3.100 > d > 2.900 added Density sharpening factor set to 0.00 Fourier grid = 64 x 128 x 45 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|> = 0.874 = 0.300, Contrast = 0.049, Connect. = 0.388 for dens.mod. cycle 1 = 0.300, Contrast = 0.198, Connect. = 0.491 for dens.mod. cycle 2 = 0.300, Contrast = 0.350, Connect. = 0.603 for dens.mod. cycle 3 = 0.300, Contrast = 0.421, Connect. = 0.644 for dens.mod. cycle 4 = 0.300, Contrast = 0.460, Connect. = 0.663 for dens.mod. cycle 5 = 0.300, Contrast = 0.480, Connect. = 0.674 for dens.mod. cycle 6 = 0.300, Contrast = 0.495, Connect. = 0.680 for dens.mod. cycle 7 = 0.300, Contrast = 0.505, Connect. = 0.686 for dens.mod. cycle 8 = 0.300, Contrast = 0.513, Connect. = 0.690 for dens.mod. cycle 9 = 0.300, Contrast = 0.518, Connect. = 0.694 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1817 peaks > 0.5 sigma used to seed fragment search Space for about 932 unique residues taking solvent into account 411 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 15.608 1.575 0.708 0.854 1.000 0.500 CB 1.145 B: 6 6.196 1.745 0.946 0.805 1.000 0.800 CB 0.626 C: 8 13.205 1.708 0.796 0.829 0.857 0.857 CB 1.428 8 residues pruned to eliminate duplicates D: 9 6.907 1.704 0.171 0.504 0.875 0.750 CB 1.394 E: 8 3.826 1.496 0.298 0.425 0.857 0.429 CB 0.939 7 1.956 1.114 0.491 0.491 0.667 0.500 CB 0.728 ? F: 6 2.702 1.484 0.018 0.593 0.800 0.600 CB 0.914 6 1.843 1.407 0.062 0.645 0.800 0.800 CB 0.602 ? G: 14 7.180 1.586 0.432 0.592 0.923 0.615 CB 0.869 H: 11 5.608 1.642 0.368 0.581 0.900 0.700 CB 0.811 I: 9 4.784 1.417 0.390 0.643 1.000 0.500 CB 0.752 J: 14 5.426 1.548 0.290 0.259 0.769 0.615 N 1.290 9 residues pruned to eliminate duplicates K: 8 10.643 1.525 0.725 0.776 1.000 0.857 O 1.198 9 residues pruned to eliminate duplicates L: 6 2.770 1.557 0.202 0.597 1.000 0.600 CB 0.604 M: 6 3.677 1.432 0.488 0.355 0.800 0.600 CB 1.129 N: 8 3.997 1.335 0.592 0.326 0.857 0.571 CB 1.004 O: 8 2.888 1.486 0.179 0.437 0.857 0.429 CB 0.775 P: 7 6.272 1.540 0.698 0.850 1.000 0.833 CB 0.725 Q: 10 7.718 1.567 0.374 0.595 0.889 0.667 N 1.228 R: 6 2.908 1.289 0.307 0.399 0.800 0.400 CB 1.073 S: 6 4.683 1.549 0.207 0.762 1.000 1.000 CB 0.887 6 residues pruned to eliminate duplicates T: 6 2.043 1.538 -0.028 0.503 0.800 0.600 CB 0.762 U: 10 6.602 1.568 0.840 0.852 0.889 0.778 CB 0.635 7 residues pruned to eliminate duplicates V: 17 5.300 1.426 0.034 0.336 0.875 0.562 N 1.229 W: 11 5.318 1.549 0.352 0.452 0.700 0.500 CB 1.204 X: 6 5.728 1.697 0.498 0.524 0.800 0.600 CB 1.230 6 residues pruned to eliminate duplicates 6 1.624 1.334 0.148 0.384 0.600 0.400 O 0.894 ? Y: 14 11.766 1.605 0.686 0.815 0.769 0.385 CB 1.192 14 residues pruned to eliminate duplicates Z: 7 3.442 1.411 0.618 0.522 0.667 0.500 CB 0.904 Z: 22 11.621 1.459 0.494 0.880 0.905 0.667 CB 0.932 Z: 10 4.849 1.615 0.704 0.468 0.889 0.667 CB 0.682 10 residues pruned to eliminate duplicates Z: 6 8.645 1.529 0.585 0.683 1.000 0.600 CA 1.349 7 residues pruned to eliminate duplicates Z: 9 5.233 1.652 0.221 0.534 0.875 0.500 CB 1.014 9 residues pruned to eliminate duplicates 8 1.779 1.307 0.732 0.212 0.571 0.429 CB 0.730 ? Z: 10 5.684 1.366 0.365 0.679 1.000 0.444 O 0.862 Z: 7 2.853 1.644 -0.104 0.420 0.833 0.333 CB 1.031 Z: 20 10.829 1.446 0.645 0.875 0.842 0.632 CB 0.902 20 residues pruned to eliminate duplicates Z: 13 4.041 1.432 0.130 0.392 0.750 0.667 N 1.077 13 residues pruned to eliminate duplicates Z: 9 6.904 1.620 0.426 0.627 0.875 0.625 N 1.072 9 residues pruned to eliminate duplicates Z: 14 11.151 1.564 0.507 0.871 0.923 0.615 CB 1.037 14 residues pruned to eliminate duplicates Z: 12 9.922 1.431 0.646 0.865 1.000 0.636 CB 0.930 Z: 10 4.650 1.458 0.571 0.445 0.778 0.556 CB 0.921 7 1.710 1.248 0.246 0.210 0.833 0.500 N 0.759 ? Z: 8 5.017 1.234 0.586 0.520 0.857 0.571 N 1.109 5 residues pruned to eliminate duplicates Z: 12 3.923 1.402 0.483 0.392 0.818 0.455 N 0.779 Z: 10 3.309 1.535 0.336 0.241 0.667 0.333 CB 1.088 5 residues pruned to eliminate duplicates Z: 6 2.481 1.533 0.295 0.329 0.800 0.600 O 0.843 Z: 16 5.811 1.516 0.111 0.476 0.867 0.533 CB 1.053 Z: 10 9.827 1.627 0.650 0.813 0.889 0.556 CB 1.046 10 residues pruned to eliminate duplicates Z: 11 2.862 1.436 0.507 0.191 0.700 0.300 CB 0.864 Z: 13 5.027 1.434 0.395 0.399 0.833 0.583 CB 0.969 Z: 12 10.383 1.432 0.414 0.802 1.000 0.818 CB 1.188 Z: 6 2.271 1.518 0.076 0.445 0.800 0.600 CB 0.823 Z: 7 2.211 1.510 0.543 0.395 0.667 0.667 CB 0.650 Z: 8 6.017 1.470 0.402 0.619 0.857 0.857 CB 1.151 Z: 6 5.416 1.473 0.215 0.854 1.000 0.800 CB 1.000 Z: 9 3.845 1.338 0.114 0.504 0.875 0.625 CB 1.038 Z: 11 3.428 1.290 0.631 0.139 0.800 0.400 CB 1.008 Z: 6 7.202 1.520 0.821 0.771 1.000 0.600 CB 0.916 6 residues pruned to eliminate duplicates Z: 6 3.853 1.519 0.032 0.850 1.000 0.800 O 0.814 Z: 11 9.632 1.542 0.507 0.907 1.000 1.000 CB 0.931 Z: 6 3.513 1.555 0.191 0.492 0.800 0.800 O 1.069 Z: 6 2.185 1.423 0.345 0.282 0.800 0.400 N 0.816 Z: 6 3.572 1.236 0.464 0.367 1.000 0.600 O 1.019 Z: 7 7.181 1.658 0.719 0.753 1.000 0.833 CB 0.821 11 residues pruned to eliminate duplicates Z: 8 2.915 1.253 0.727 0.304 0.714 0.429 N 0.887 Z: 6 2.869 1.560 0.491 0.248 0.600 0.400 N 1.230 6 residues pruned to eliminate duplicates Z: 11 8.408 1.556 0.324 0.876 0.900 0.800 CB 1.042 11 residues pruned to eliminate duplicates Z: 18 15.643 1.665 0.532 0.661 0.941 0.647 CB 1.361 28 residues pruned to eliminate duplicates Z: 9 2.920 1.383 0.189 0.405 0.750 0.500 CB 0.925 7 residues pruned to eliminate duplicates Z: 10 2.687 1.374 0.162 0.195 0.778 0.333 N 1.037 Z: 7 6.031 1.479 0.564 0.862 1.000 0.833 O 0.782 Z: 6 3.349 1.224 0.348 0.429 1.000 0.400 CB 0.977 Z: 9 7.442 1.572 0.633 0.681 0.875 0.625 CB 0.992 Z: 6 2.122 1.595 0.151 0.324 0.800 0.600 CB 0.784 Z: 9 3.115 1.444 0.659 0.379 0.750 0.375 CB 0.698 Z: 7 3.295 1.471 0.844 0.249 0.667 0.500 CB 0.994 Z: 6 3.057 1.227 0.667 0.441 0.800 0.800 CB 0.888 Z: 8 4.241 1.469 0.520 0.477 0.714 0.429 CB 1.029 8 residues pruned to eliminate duplicates Z: 6 4.048 1.448 0.254 0.582 1.000 0.400 CB 0.921 6 1.766 1.387 0.695 0.459 0.800 0.600 CB 0.438 ? 6 1.431 1.448 0.072 0.299 0.800 0.400 CB 0.644 ? Z: 7 7.334 1.396 0.769 0.720 0.833 0.833 CA 1.193 Z: 16 11.993 1.487 0.684 0.810 1.000 0.800 CB 0.944 Z: 8 2.049 1.502 -0.145 0.219 0.714 0.571 CB 1.174 Z: 7 5.593 1.428 0.596 0.448 1.000 0.333 N 1.056 Z: 6 2.784 1.441 0.334 0.554 0.800 0.600 CB 0.768 Z: 7 6.002 1.597 0.434 0.816 1.000 0.833 CB 0.813 6 1.750 1.102 0.090 0.469 1.000 0.600 O 0.672 ? Z: 10 7.190 1.561 0.405 0.453 0.889 0.556 CB 1.290 Z: 6 3.375 1.106 0.757 0.696 0.800 0.400 CB 0.812 Z: 8 4.406 1.652 0.102 0.649 1.000 0.714 CB 0.797 7 residues pruned to eliminate duplicates Z: 7 4.959 1.445 0.348 0.799 1.000 0.833 CB 0.800 7 residues pruned to eliminate duplicates Z: 9 7.676 1.344 0.738 0.800 1.000 0.500 CB 0.894 9 residues pruned to eliminate duplicates Z: 8 2.151 1.503 -0.182 0.469 1.000 0.571 CB 0.683 Z: 21 15.139 1.527 0.925 0.899 0.850 0.450 CB 0.968 14 residues pruned to eliminate duplicates Z: 10 4.447 1.573 0.119 0.288 0.889 0.556 O 1.203 Z: 11 4.326 1.488 0.077 0.540 1.000 0.700 CB 0.821 Z: 9 4.520 1.583 0.368 0.423 0.875 0.375 CB 0.914 Z: 6 2.424 1.277 0.243 0.504 1.000 0.600 CB 0.680 6 1.251 1.323 -0.024 0.181 0.800 0.400 CB 0.795 ? Z: 22 13.198 1.556 0.762 0.674 1.000 0.762 CB 0.894 16 residues pruned to eliminate duplicates Z: 11 5.848 1.392 0.486 0.531 0.800 0.600 CB 1.084 11 residues pruned to eliminate duplicates Z: 6 3.166 1.285 0.484 0.447 0.800 0.400 CB 0.981 Z: 11 7.228 1.312 0.450 0.750 0.900 0.500 N 1.067 11 residues pruned to eliminate duplicates Z: 6 4.381 1.531 0.452 0.430 1.000 0.800 CB 0.948 Z: 9 6.633 1.502 0.501 0.548 0.875 0.625 CB 1.134 9 residues pruned to eliminate duplicates Z: 6 5.110 1.337 0.269 0.710 1.000 0.800 O 1.113 Z: 9 3.928 1.358 0.375 0.747 0.875 0.625 O 0.682 14 residues pruned to eliminate duplicates 336 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 8 D: 11 E: 6 F: 7 G: 12 H: 6 I: 16 J: 6 K: 13 L: 12 M: 8 N: 6 O: 11 P: 7 Q: 11 R: 6 S: 9 T: 7 U: 7 V: 10 W: 6 X: 12 Y: 22 Z: 6 Z: 26 Z: 9 Z: 7 Z: 7 Z: 6 Z: 13 Z: 29 CC for partial structure against native data = 39.18 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.409, Connect. = 0.573 for dens.mod. cycle 1 = 0.300, Contrast = 0.492, Connect. = 0.621 for dens.mod. cycle 2 = 0.300, Contrast = 0.564, Connect. = 0.666 for dens.mod. cycle 3 = 0.300, Contrast = 0.568, Connect. = 0.676 for dens.mod. cycle 4 = 0.300, Contrast = 0.572, Connect. = 0.683 for dens.mod. cycle 5 = 0.300, Contrast = 0.570, Connect. = 0.685 for dens.mod. cycle 6 = 0.300, Contrast = 0.571, Connect. = 0.688 for dens.mod. cycle 7 = 0.300, Contrast = 0.569, Connect. = 0.690 for dens.mod. cycle 8 = 0.300, Contrast = 0.569, Connect. = 0.692 for dens.mod. cycle 9 = 0.300, Contrast = 0.567, Connect. = 0.693 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1913 peaks > 0.5 sigma used to seed fragment search Space for about 932 unique residues taking solvent into account 361 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 7.558 1.698 0.548 0.788 0.909 0.636 CB 0.740 B: 6 5.127 1.773 0.128 0.535 0.800 0.400 N 1.384 C: 14 11.201 1.596 0.462 0.872 1.000 0.769 CB 0.970 D: 15 18.792 1.780 0.669 0.882 1.000 0.857 CB 1.223 E: 16 23.619 1.819 0.577 0.920 1.000 0.733 CB 1.498 15 residues pruned to eliminate duplicates F: 10 7.136 1.891 0.484 0.917 1.000 1.000 CB 0.598 10 residues pruned to eliminate duplicates G: 7 5.061 1.815 0.305 0.420 0.833 0.500 CB 1.138 H: 6 9.663 2.057 0.682 0.778 0.800 0.800 CB 1.222 I: 8 6.684 1.921 0.337 0.393 0.857 0.571 CB 1.284 J: 7 10.288 1.967 0.389 0.701 1.000 0.667 CB 1.280 14 residues pruned to eliminate duplicates K: 9 12.240 1.975 0.722 0.869 0.875 0.500 CB 1.062 11 residues pruned to eliminate duplicates L: 9 4.422 1.642 0.540 0.448 0.875 0.625 CB 0.746 M: 8 7.697 1.811 0.563 0.870 1.000 0.857 CB 0.750 8 residues pruned to eliminate duplicates N: 7 7.937 1.828 0.451 0.814 1.000 0.833 CB 0.930 O: 10 14.267 1.757 0.645 0.844 1.000 0.889 O 1.224 13 residues pruned to eliminate duplicates P: 7 8.037 1.874 0.507 0.518 0.833 0.500 CB 1.370 Q: 6 8.609 1.698 0.536 0.864 1.000 0.800 CB 1.083 R: 7 3.551 1.738 0.098 0.318 0.833 0.333 CB 1.114 7 residues pruned to eliminate duplicates S: 6 3.522 1.586 0.785 0.287 0.600 0.400 CB 1.179 6 1.726 1.438 -0.085 0.353 0.800 0.600 CB 0.860 ? T: 6 2.659 1.784 -0.169 0.633 0.800 0.600 CB 0.884 U: 7 6.322 1.758 0.239 0.754 1.000 0.833 CB 0.945 V: 10 6.720 1.695 0.462 0.465 0.778 0.556 CB 1.204 W: 11 6.495 1.673 0.509 0.415 0.800 0.500 CB 1.112 X: 8 3.498 1.736 0.113 0.592 0.857 0.286 CB 0.731 Y: 21 18.106 1.762 0.454 0.895 0.950 0.850 CB 1.193 16 residues pruned to eliminate duplicates Z: 6 6.125 1.700 0.479 0.832 1.000 0.800 CB 0.818 Z: 8 4.110 1.379 0.150 0.724 1.000 0.571 CB 0.800 Z: 8 6.903 1.751 0.566 0.583 1.000 0.571 CB 0.879 10 residues pruned to eliminate duplicates Z: 6 2.838 1.514 0.496 0.298 0.800 0.600 CB 0.878 Z: 8 5.003 1.728 0.585 0.586 0.714 0.571 CB 0.890 Z: 11 10.024 1.739 0.579 0.891 0.900 0.800 CB 0.921 Z: 9 9.368 1.811 0.366 0.768 0.875 0.625 CB 1.206 9 residues pruned to eliminate duplicates Z: 6 2.415 1.362 0.562 0.470 0.800 0.400 O 0.654 Z: 8 6.230 1.941 0.238 0.489 1.000 0.714 CB 0.992 8 residues pruned to eliminate duplicates Z: 16 12.854 1.730 0.462 0.874 0.867 0.733 CB 1.102 9 residues pruned to eliminate duplicates Z: 10 9.683 1.732 0.362 0.870 0.889 0.667 CB 1.123 10 residues pruned to eliminate duplicates Z: 7 6.248 1.733 0.523 0.694 0.667 0.500 CB 1.214 Z: 9 6.679 1.646 0.269 0.826 1.000 0.875 CB 0.852 Z: 10 8.626 1.770 0.241 0.881 0.889 0.778 CB 1.066 Z: 8 3.545 1.477 0.179 0.647 0.857 0.429 CB 0.782 Z: 8 8.866 1.953 0.513 0.527 0.857 0.571 CB 1.289 9 residues pruned to eliminate duplicates Z: 8 5.410 1.736 0.358 0.342 0.857 0.571 N 1.201 8 residues pruned to eliminate duplicates Z: 6 3.296 1.422 0.570 0.381 1.000 0.600 CB 0.750 Z: 10 2.820 1.505 0.368 0.307 0.778 0.333 N 0.727 10 residues pruned to eliminate duplicates Z: 6 2.557 1.678 0.077 0.622 0.800 0.800 CB 0.705 Z: 6 2.687 1.652 0.219 0.291 0.600 0.400 N 1.257 Z: 8 2.863 1.780 0.417 0.354 0.429 0.286 CB 1.172 Z: 7 7.865 1.730 0.291 0.746 0.833 0.833 CB 1.385 Z: 6 6.322 1.499 0.360 0.827 1.000 0.800 CB 1.045 Z: 6 4.246 1.555 0.457 0.492 0.800 0.600 CB 1.056 2 residues pruned to eliminate duplicates Z: 12 4.423 1.632 0.205 0.195 0.727 0.455 O 1.343 Z: 11 10.972 1.856 0.315 0.850 1.000 0.700 CB 1.053 15 residues pruned to eliminate duplicates Z: 10 6.374 1.730 0.397 0.621 0.778 0.556 CB 1.008 Z: 22 16.588 1.700 0.512 0.846 0.905 0.619 CB 1.156 21 residues pruned to eliminate duplicates Z: 8 4.441 1.420 0.350 0.573 0.857 0.429 O 0.953 Z: 16 13.013 1.700 0.533 0.892 1.000 0.867 CB 0.926 10 residues pruned to eliminate duplicates Z: 7 3.722 1.515 0.136 0.499 0.833 0.667 O 1.061 15 residues pruned to eliminate duplicates Z: 8 2.470 1.580 0.324 0.434 0.714 0.429 CB 0.669 Z: 10 9.661 1.809 0.364 0.782 1.000 0.778 CB 1.019 Z: 6 2.569 1.739 0.169 0.242 0.600 0.400 N 1.270 5 residues pruned to eliminate duplicates Z: 13 6.042 1.561 0.598 0.579 0.833 0.667 CB 0.778 13 residues pruned to eliminate duplicates Z: 8 5.008 1.412 0.692 0.487 0.857 0.571 N 0.937 Z: 13 6.905 1.731 0.471 0.441 0.750 0.583 CB 1.110 Z: 8 5.731 1.536 0.350 0.806 1.000 0.571 CB 0.800 Z: 9 3.292 1.660 0.351 0.305 0.750 0.500 CB 0.860 Z: 6 2.812 1.139 0.828 0.297 0.800 0.400 N 0.947 Z: 7 4.812 1.723 0.285 0.509 0.667 0.500 CB 1.319 7 residues pruned to eliminate duplicates Z: 7 2.464 1.286 0.376 0.339 0.667 0.667 CB 1.017 6 1.483 1.380 0.438 0.100 0.800 0.200 CB 0.696 ? Z: 6 4.317 1.745 0.410 0.683 1.000 0.800 CB 0.663 6 residues pruned to eliminate duplicates Z: 7 6.128 1.637 0.150 0.588 1.000 0.667 CB 1.221 7 residues pruned to eliminate duplicates Z: 7 2.999 1.200 0.415 0.624 0.833 0.500 CB 0.770 Z: 8 3.894 1.417 0.078 0.495 0.857 0.429 CB 1.130 Z: 9 4.142 1.415 0.923 0.195 0.750 0.500 N 1.032 9 residues pruned to eliminate duplicates Z: 6 3.650 1.384 0.198 0.546 0.800 0.400 CB 1.177 Z: 7 7.425 2.029 0.571 0.894 1.000 1.000 CB 0.682 7 residues pruned to eliminate duplicates 7 1.278 1.271 0.244 0.248 0.500 0.333 N 0.882 ? Z: 8 2.975 1.531 0.193 0.430 0.857 0.571 CB 0.772 Z: 8 4.622 1.847 0.568 0.865 0.857 0.857 CB 0.515 Z: 23 18.157 1.746 0.679 0.835 0.909 0.409 CB 1.088 23 residues pruned to eliminate duplicates Z: 10 12.723 1.635 0.748 0.803 1.000 0.444 CB 1.138 10 residues pruned to eliminate duplicates Z: 15 16.339 1.674 0.571 0.895 1.000 0.786 CB 1.190 16 residues pruned to eliminate duplicates 6 1.898 1.311 0.393 0.247 0.600 0.400 O 1.038 ? Z: 12 5.687 1.562 0.139 0.391 1.000 0.636 CB 1.082 Z: 6 3.303 1.479 0.463 0.298 0.800 0.600 CB 1.069 Z: 6 3.643 1.529 0.883 0.536 0.800 0.400 CB 0.683 Z: 12 5.977 1.631 0.732 0.743 0.818 0.636 CB 0.628 12 residues pruned to eliminate duplicates Z: 8 2.576 1.115 0.761 0.209 0.857 0.571 N 0.816 Z: 7 2.381 1.277 -0.129 0.503 0.833 0.667 CB 1.045 Z: 14 9.540 1.627 0.616 0.653 0.846 0.615 CB 1.031 10 residues pruned to eliminate duplicates Z: 12 9.521 1.576 0.834 0.787 0.818 0.545 CB 0.944 12 residues pruned to eliminate duplicates Z: 6 3.257 1.390 0.433 0.431 1.000 0.400 O 0.785 Using tripeptides from previous cycle as seeds Z: 7 4.722 1.795 0.351 0.469 0.833 0.667 CB 0.985 8 residues pruned to eliminate duplicates Z: 9 8.143 1.844 0.581 0.880 1.000 0.875 CB 0.716 9 residues pruned to eliminate duplicates Z: 7 9.928 2.085 0.594 0.799 0.833 0.500 CB 1.127 7 residues pruned to eliminate duplicates Z: 7 8.516 2.025 0.596 0.735 0.833 0.833 CB 1.045 7 residues pruned to eliminate duplicates Z: 6 12.883 2.241 0.751 0.818 0.800 0.800 CB 1.392 6 residues pruned to eliminate duplicates Z: 8 9.186 1.962 0.252 0.467 1.000 0.857 CB 1.462 8 residues pruned to eliminate duplicates Z: 14 8.324 1.771 0.510 0.558 0.846 0.462 CB 0.964 16 residues pruned to eliminate duplicates Z: 10 7.458 1.779 0.305 0.828 1.000 0.667 CB 0.806 10 residues pruned to eliminate duplicates Z: 7 12.979 2.098 0.647 0.819 0.833 0.667 CB 1.395 7 residues pruned to eliminate duplicates Z: 8 10.313 2.037 0.776 0.795 0.714 0.429 CB 1.165 8 residues pruned to eliminate duplicates Z: 9 4.051 1.720 0.265 0.643 0.875 0.500 CB 0.658 9 residues pruned to eliminate duplicates Z: 10 4.129 1.650 0.147 0.522 0.889 0.556 CB 0.800 6 residues pruned to eliminate duplicates Z: 8 6.569 1.542 0.556 0.889 1.000 0.857 CB 0.744 8 residues pruned to eliminate duplicates Z: 7 6.660 1.790 0.355 0.632 1.000 0.833 CB 0.991 7 residues pruned to eliminate duplicates Z: 8 3.489 1.863 -0.133 0.534 0.857 0.571 CB 0.921 8 residues pruned to eliminate duplicates Z: 13 6.140 1.763 0.268 0.373 0.833 0.583 CB 1.089 13 residues pruned to eliminate duplicates Z: 12 5.489 1.587 0.109 0.489 1.000 0.636 CB 0.951 12 residues pruned to eliminate duplicates 7 1.568 1.607 0.041 0.174 0.500 0.000 N 1.136 ? Z: 6 2.093 1.467 0.412 0.520 0.600 0.200 CB 0.738 Z: 7 3.501 1.253 0.186 0.541 1.000 0.333 CB 0.923 6 residues pruned to eliminate duplicates Z: 7 2.959 1.431 -0.064 0.666 0.833 0.333 O 0.929 7 residues pruned to eliminate duplicates Z: 6 3.711 1.401 -0.164 0.745 1.000 0.400 O 1.137 5 residues pruned to eliminate duplicates Z: 7 6.788 1.470 0.284 0.793 1.000 0.667 CB 1.135 6 residues pruned to eliminate duplicates Z: 10 6.131 1.329 0.512 0.825 1.000 0.667 CB 0.768 8 residues pruned to eliminate duplicates Z: 10 4.316 1.286 0.236 0.744 0.778 0.667 CB 0.936 10 residues pruned to eliminate duplicates Z: 8 4.849 1.404 0.354 0.767 1.000 0.429 CB 0.761 8 residues pruned to eliminate duplicates Z: 9 4.033 1.336 0.219 0.767 0.875 0.875 CB 0.790 9 residues pruned to eliminate duplicates Z: 7 8.284 1.663 0.787 0.540 0.833 0.667 CB 1.313 Z: 8 7.142 1.429 0.476 0.843 1.000 0.857 CB 0.953 Z: 11 10.105 1.762 0.180 0.858 1.000 0.900 CB 1.132 11 residues pruned to eliminate duplicates Z: 12 6.897 1.627 0.551 0.554 0.818 0.364 CB 0.956 8 residues pruned to eliminate duplicates Z: 12 12.045 1.798 0.564 0.864 0.909 0.818 CB 1.042 15 residues pruned to eliminate duplicates Z: 13 12.720 1.731 0.641 0.854 1.000 0.750 CB 0.955 14 residues pruned to eliminate duplicates Z: 12 14.151 1.825 0.743 0.865 1.000 0.818 CB 0.983 13 residues pruned to eliminate duplicates Z: 11 11.937 1.886 0.503 0.874 1.000 0.900 CB 0.969 11 residues pruned to eliminate duplicates Z: 11 10.790 1.835 0.363 0.807 0.900 0.900 CB 1.160 11 residues pruned to eliminate duplicates Z: 11 13.961 1.812 0.483 0.805 1.000 0.900 CB 1.259 11 residues pruned to eliminate duplicates Z: 12 10.633 1.703 0.418 0.747 0.909 0.909 N 1.171 12 residues pruned to eliminate duplicates Z: 13 7.534 1.641 0.459 0.565 0.750 0.500 CB 1.137 10 residues pruned to eliminate duplicates Z: 6 6.025 1.222 1.147 0.475 1.000 0.800 N 1.053 6 residues pruned to eliminate duplicates Z: 6 4.060 1.592 0.887 0.472 0.800 0.400 N 0.777 6 residues pruned to eliminate duplicates 7 1.565 1.248 0.046 0.140 0.833 0.167 CB 0.918 ? 7 1.608 1.248 0.071 0.160 0.833 0.167 CB 0.894 ? Z: 9 3.382 1.287 -0.183 0.598 1.000 0.375 CB 1.035 7 residues pruned to eliminate duplicates Z: 6 4.582 1.532 0.432 0.487 0.800 0.400 O 1.184 6 residues pruned to eliminate duplicates Z: 7 3.031 1.634 0.114 0.450 0.667 0.500 CB 1.073 7 residues pruned to eliminate duplicates Z: 9 5.174 1.506 0.511 0.586 0.875 0.375 CB 0.846 8 residues pruned to eliminate duplicates 6 1.986 1.363 0.150 0.423 1.000 0.800 CB 0.614 ? Z: 6 2.866 1.570 0.455 0.275 0.800 0.400 CB 0.905 6 residues pruned to eliminate duplicates Z: 6 8.999 1.875 0.620 0.690 1.000 0.600 CB 1.113 7 residues pruned to eliminate duplicates Z: 15 8.417 1.483 0.394 0.841 1.000 0.714 CB 0.811 21 residues pruned to eliminate duplicates Z: 11 10.571 1.707 0.431 0.692 0.900 0.300 CB 1.275 9 residues pruned to eliminate duplicates Z: 14 8.423 1.632 0.465 0.681 0.769 0.462 CB 1.075 14 residues pruned to eliminate duplicates Z: 9 6.180 1.734 0.203 0.666 0.875 0.250 CB 1.027 9 residues pruned to eliminate duplicates Z: 12 8.909 1.641 0.350 0.573 0.909 0.455 N 1.243 14 residues pruned to eliminate duplicates Z: 15 11.945 1.709 0.500 0.825 0.857 0.357 CB 1.096 15 residues pruned to eliminate duplicates Z: 13 8.288 1.559 0.729 0.718 0.667 0.250 CB 1.094 13 residues pruned to eliminate duplicates Z: 12 8.886 1.781 0.434 0.815 0.909 0.727 CB 0.877 12 residues pruned to eliminate duplicates Z: 10 4.644 1.677 0.400 0.592 0.667 0.333 CB 0.905 10 residues pruned to eliminate duplicates Z: 9 7.930 1.711 0.514 0.685 0.875 0.625 N 1.044 9 residues pruned to eliminate duplicates Z: 16 10.288 1.720 0.585 0.731 0.800 0.467 CB 0.990 16 residues pruned to eliminate duplicates Z: 15 10.059 1.738 0.231 0.728 0.857 0.643 CB 1.194 15 residues pruned to eliminate duplicates Z: 17 13.149 1.800 0.311 0.780 0.938 0.812 CB 1.161 15 residues pruned to eliminate duplicates Z: 20 12.650 1.760 0.435 0.851 0.895 0.737 CB 0.950 19 residues pruned to eliminate duplicates Z: 14 10.106 1.676 0.480 0.881 0.846 0.769 CB 0.967 14 residues pruned to eliminate duplicates Z: 16 10.108 1.670 0.286 0.790 0.867 0.733 CB 1.087 14 residues pruned to eliminate duplicates Z: 17 10.113 1.679 0.783 0.862 0.875 0.500 CB 0.709 19 residues pruned to eliminate duplicates Z: 16 18.696 1.851 0.632 0.828 0.867 0.600 CB 1.388 16 residues pruned to eliminate duplicates Z: 14 5.820 1.476 0.647 0.536 0.692 0.385 N 0.926 14 residues pruned to eliminate duplicates Z: 8 6.067 1.682 0.463 0.629 0.714 0.429 CB 1.156 8 residues pruned to eliminate duplicates Z: 21 10.888 1.514 0.567 0.414 0.950 0.400 CB 1.182 21 residues pruned to eliminate duplicates Z: 10 7.954 1.745 0.577 0.549 0.778 0.556 CB 1.180 Z: 17 14.676 1.794 0.473 0.879 0.875 0.562 CB 1.151 27 residues pruned to eliminate duplicates Z: 9 4.826 1.569 0.805 0.393 0.625 0.000 N 1.080 9 residues pruned to eliminate duplicates Z: 12 9.680 1.711 0.681 0.747 0.818 0.273 N 0.995 12 residues pruned to eliminate duplicates Z: 10 10.121 1.696 0.737 0.599 0.889 0.444 N 1.172 10 residues pruned to eliminate duplicates Z: 11 9.379 1.624 0.638 0.676 0.800 0.500 CB 1.186 11 residues pruned to eliminate duplicates Z: 12 4.599 1.644 0.360 0.533 0.636 0.455 CB 0.944 12 residues pruned to eliminate duplicates Z: 15 8.697 1.657 0.311 0.595 0.786 0.571 CB 1.243 15 residues pruned to eliminate duplicates Z: 12 14.152 1.782 0.376 0.805 1.000 0.636 CB 1.333 12 residues pruned to eliminate duplicates Z: 11 16.565 1.715 1.044 0.828 1.000 0.500 CB 1.126 11 residues pruned to eliminate duplicates Z: 16 11.288 1.625 0.627 0.752 0.800 0.467 N 1.100 16 residues pruned to eliminate duplicates Z: 18 13.286 1.614 0.664 0.829 0.941 0.706 N 0.960 18 residues pruned to eliminate duplicates Z: 6 6.434 1.647 0.325 0.814 1.000 0.800 CB 1.004 5 residues pruned to eliminate duplicates Z: 22 14.671 1.654 0.572 0.872 0.762 0.667 CB 1.178 22 residues pruned to eliminate duplicates Z: 27 21.253 1.666 0.613 0.817 0.962 0.692 N 1.225 27 residues pruned to eliminate duplicates Z: 9 2.932 1.575 -0.028 0.391 0.875 0.625 N 0.868 Z: 10 4.314 1.582 0.153 0.379 0.778 0.556 N 1.152 8 residues pruned to eliminate duplicates Z: 7 4.634 1.331 0.525 0.487 1.000 0.833 C 0.944 Z: 6 3.426 1.616 0.208 0.344 1.000 1.000 CB 0.929 5 residues pruned to eliminate duplicates Z: 6 2.830 1.106 0.582 0.405 1.000 0.600 N 0.799 Z: 6 4.386 1.188 0.397 0.809 1.000 0.600 O 0.904 Z: 7 7.154 1.682 0.701 0.642 1.000 0.833 CB 0.894 6 residues pruned to eliminate duplicates Z: 14 10.748 1.716 0.567 0.802 0.846 0.769 CB 1.007 16 residues pruned to eliminate duplicates Z: 6 3.857 1.637 0.860 0.829 0.800 0.800 CB 0.533 6 residues pruned to eliminate duplicates Z: 7 4.010 1.530 0.415 0.760 0.833 0.333 CB 0.720 7 residues pruned to eliminate duplicates Z: 10 7.886 1.549 0.793 0.696 0.889 0.556 CB 0.890 10 residues pruned to eliminate duplicates Z: 11 10.539 1.688 0.956 0.627 0.700 0.400 CB 1.279 11 residues pruned to eliminate duplicates Z: 14 10.871 1.707 0.645 0.698 0.923 0.615 CB 0.971 14 residues pruned to eliminate duplicates Z: 12 8.550 1.748 0.686 0.719 0.636 0.364 N 1.127 12 residues pruned to eliminate duplicates Z: 10 11.965 1.906 0.461 0.740 1.000 0.778 CB 1.156 12 residues pruned to eliminate duplicates Z: 16 11.472 1.663 0.606 0.837 0.867 0.733 CB 0.957 18 residues pruned to eliminate duplicates Z: 11 9.534 1.660 0.749 0.862 1.000 0.900 CB 0.763 11 residues pruned to eliminate duplicates Z: 11 12.965 1.661 0.869 0.731 1.000 0.700 CB 1.073 11 residues pruned to eliminate duplicates Z: 10 11.197 1.746 1.002 0.684 0.889 0.889 CB 1.014 10 residues pruned to eliminate duplicates Z: 11 12.749 1.836 0.905 0.716 1.000 0.800 CB 0.948 11 residues pruned to eliminate duplicates Z: 10 14.244 1.786 1.109 0.700 1.000 0.667 CB 1.051 9 residues pruned to eliminate duplicates 244 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 10 D: 7 E: 6 F: 7 G: 8 H: 10 I: 8 J: 17 K: 7 L: 10 M: 7 N: 8 O: 13 P: 13 Q: 7 R: 21 S: 22 T: 11 U: 6 V: 16 W: 15 CC for partial structure against native data = 37.46 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.480, Connect. = 0.575 for dens.mod. cycle 1 = 0.300, Contrast = 0.558, Connect. = 0.620 for dens.mod. cycle 2 = 0.300, Contrast = 0.618, Connect. = 0.665 for dens.mod. cycle 3 = 0.300, Contrast = 0.614, Connect. = 0.673 for dens.mod. cycle 4 = 0.300, Contrast = 0.610, Connect. = 0.679 for dens.mod. cycle 5 = 0.300, Contrast = 0.605, Connect. = 0.682 for dens.mod. cycle 6 = 0.300, Contrast = 0.601, Connect. = 0.685 for dens.mod. cycle 7 = 0.300, Contrast = 0.599, Connect. = 0.687 for dens.mod. cycle 8 = 0.300, Contrast = 0.596, Connect. = 0.689 for dens.mod. cycle 9 = 0.300, Contrast = 0.594, Connect. = 0.691 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1999 peaks > 0.5 sigma used to seed fragment search Space for about 932 unique residues taking solvent into account 345 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 8.423 2.163 0.323 0.881 1.000 1.000 CB 0.805 B: 13 13.739 1.859 0.327 0.901 0.917 0.833 CB 1.252 C: 9 5.636 1.594 0.292 0.759 0.875 0.625 CB 0.878 D: 8 6.366 1.899 0.469 0.716 0.714 0.714 CB 0.993 E: 7 5.628 1.598 0.410 0.763 0.833 0.667 CB 0.969 7 residues pruned to eliminate duplicates F: 6 5.051 1.948 0.114 0.855 1.000 1.000 CB 0.768 G: 10 3.836 1.699 0.163 0.375 0.667 0.333 CB 1.110 H: 6 6.564 1.924 0.359 0.779 1.000 0.600 CB 0.878 I: 9 9.526 2.050 0.315 0.810 0.875 0.750 CB 1.090 J: 8 9.881 1.796 0.114 0.759 1.000 1.000 O 1.482 K: 16 18.895 1.875 0.337 0.932 1.000 0.933 O 1.358 L: 6 8.535 1.906 0.209 0.772 1.000 1.000 CB 1.302 6 residues pruned to eliminate duplicates M: 8 8.918 1.891 0.204 0.613 0.857 0.571 CB 1.553 9 residues pruned to eliminate duplicates N: 7 8.609 1.900 0.426 0.781 0.833 0.833 O 1.215 O: 9 12.065 1.910 0.368 0.841 1.000 0.875 CB 1.217 6 residues pruned to eliminate duplicates P: 8 4.573 1.737 0.152 0.525 0.571 0.143 CB 1.475 8 residues pruned to eliminate duplicates Q: 10 5.756 1.499 0.375 0.456 1.000 0.444 N 0.974 R: 6 7.246 2.086 0.179 0.587 1.000 0.400 CB 1.213 S: 6 3.089 1.521 0.359 0.354 0.600 0.400 CB 1.304 T: 6 2.849 1.822 0.324 0.605 0.800 0.600 CB 0.597 6 residues pruned to eliminate duplicates U: 8 9.095 1.826 0.797 0.866 1.000 0.714 CB 0.767 8 residues pruned to eliminate duplicates V: 7 6.596 1.748 0.331 0.631 0.833 0.833 O 1.228 7 residues pruned to eliminate duplicates W: 15 16.052 1.833 0.812 0.836 0.929 0.643 CB 1.041 24 residues pruned to eliminate duplicates X: 11 8.492 1.665 0.201 0.807 1.000 0.700 O 1.028 Y: 7 3.961 1.836 0.015 0.428 0.667 0.500 CB 1.402 7 residues pruned to eliminate duplicates Z: 13 15.133 1.843 0.648 0.861 1.000 0.750 CB 1.057 14 residues pruned to eliminate duplicates Z: 9 11.895 1.958 0.676 0.908 1.000 0.750 CB 0.910 6 1.722 1.147 0.289 0.297 0.800 0.600 N 0.817 ? Z: 7 10.735 1.858 0.511 0.795 0.833 0.667 O 1.446 6 residues pruned to eliminate duplicates Z: 21 14.080 1.746 0.620 0.877 0.900 0.550 CB 0.898 14 residues pruned to eliminate duplicates Z: 6 5.560 1.906 0.219 0.475 0.800 0.600 CB 1.372 Z: 6 3.123 1.511 0.338 0.544 1.000 0.400 CB 0.662 Z: 9 8.317 1.835 0.473 0.833 1.000 0.750 CB 0.816 Z: 7 4.467 1.726 -0.053 0.815 1.000 1.000 CB 0.849 7 residues pruned to eliminate duplicates Z: 6 11.488 1.997 0.534 0.831 1.000 1.000 CB 1.260 Z: 8 3.591 1.590 0.935 0.257 0.714 0.429 CB 0.816 Z: 8 7.427 1.707 0.391 0.772 1.000 0.714 CB 0.930 Z: 8 8.671 1.644 0.657 0.785 0.857 0.571 CB 1.092 8 residues pruned to eliminate duplicates Z: 12 17.191 2.015 0.511 0.883 1.000 0.909 CB 1.231 11 residues pruned to eliminate duplicates 6 1.713 1.511 -0.181 0.438 0.800 0.600 CB 0.825 ? Z: 8 3.681 1.944 0.016 0.886 1.000 1.000 CB 0.508 Z: 8 4.305 1.609 0.234 0.325 0.857 0.429 CB 1.159 Z: 14 7.956 1.678 0.312 0.770 0.923 0.846 CB 0.855 14 residues pruned to eliminate duplicates Z: 7 2.558 1.633 -0.012 0.508 0.667 0.333 N 0.963 Z: 9 10.106 1.973 0.340 0.752 1.000 0.500 CB 1.079 8 residues pruned to eliminate duplicates Z: 10 6.609 1.533 0.365 0.731 1.000 0.667 CB 0.855 Z: 6 3.246 1.534 0.042 0.790 1.000 0.800 CB 0.704 Z: 7 3.672 1.528 0.268 0.852 1.000 0.667 CB 0.572 Z: 6 4.202 1.784 0.789 0.348 0.600 0.600 N 1.158 Z: 7 5.037 1.679 0.345 0.489 0.667 0.667 O 1.382 6 residues pruned to eliminate duplicates Z: 21 19.090 1.798 0.686 0.837 0.900 0.450 CB 1.170 23 residues pruned to eliminate duplicates Z: 7 3.707 1.632 -0.060 0.550 0.833 0.667 CB 1.127 Z: 7 3.095 1.776 0.170 0.338 0.833 0.500 CB 0.871 Z: 7 6.006 1.834 0.487 0.633 0.833 0.500 CB 0.952 Z: 7 3.047 1.431 0.627 0.369 0.833 0.333 N 0.738 Z: 8 7.757 1.638 0.394 0.819 1.000 0.857 CB 0.973 10 residues pruned to eliminate duplicates Z: 7 3.893 1.625 0.474 0.317 0.833 0.833 N 0.975 Z: 6 4.116 1.916 0.120 0.355 0.600 0.600 N 1.673 Z: 6 7.594 1.705 0.657 0.745 1.000 0.600 N 0.965 6 residues pruned to eliminate duplicates Z: 7 10.255 1.974 0.340 0.746 1.000 1.000 CB 1.270 6 residues pruned to eliminate duplicates Z: 11 11.431 1.733 0.443 0.826 0.900 0.800 CB 1.212 11 residues pruned to eliminate duplicates Z: 8 7.858 1.666 0.492 0.868 1.000 0.857 CB 0.874 Z: 10 3.164 1.526 0.303 0.392 0.889 0.778 CB 0.669 Z: 13 17.421 1.888 0.369 0.875 1.000 0.833 CB 1.415 12 residues pruned to eliminate duplicates Z: 9 4.074 1.698 0.186 0.759 0.875 0.625 CB 0.650 9 residues pruned to eliminate duplicates Z: 7 5.694 1.679 0.198 0.567 1.000 0.667 CB 1.083 5 residues pruned to eliminate duplicates Z: 8 2.961 1.665 0.584 0.284 0.429 0.286 CB 1.264 Z: 9 8.724 1.909 0.670 0.803 0.875 0.500 CB 0.848 9 residues pruned to eliminate duplicates Z: 9 7.466 1.659 0.635 0.866 0.875 0.625 CB 0.815 7 residues pruned to eliminate duplicates Z: 10 4.079 1.608 0.157 0.678 0.778 0.667 CB 0.798 10 residues pruned to eliminate duplicates Z: 8 5.198 1.636 0.523 0.841 1.000 0.714 CB 0.588 7 residues pruned to eliminate duplicates Z: 7 11.496 1.827 0.787 0.657 0.833 0.500 CB 1.491 7 residues pruned to eliminate duplicates Z: 9 8.184 1.880 0.445 0.851 1.000 0.875 CB 0.788 4 residues pruned to eliminate duplicates Z: 6 6.026 1.970 0.284 0.826 1.000 1.000 CB 0.804 6 residues pruned to eliminate duplicates Z: 7 7.289 1.548 0.425 0.756 1.000 0.667 CB 1.074 7 residues pruned to eliminate duplicates Z: 11 3.604 1.459 0.427 0.306 0.700 0.400 CB 0.970 Z: 6 6.990 2.025 -0.013 0.823 1.000 0.800 CB 1.183 10 residues pruned to eliminate duplicates Z: 6 2.995 1.432 -0.043 0.421 1.000 0.400 CB 1.062 Z: 7 3.813 1.550 0.150 0.493 1.000 0.500 CB 0.879 7 residues pruned to eliminate duplicates Z: 8 4.414 1.629 0.285 0.331 0.857 0.714 CB 1.118 8 residues pruned to eliminate duplicates Z: 7 4.400 1.562 0.050 0.559 0.833 0.667 O 1.242 Z: 8 4.503 1.612 0.670 0.223 0.714 0.286 CB 1.225 Z: 6 4.986 1.922 0.587 0.491 0.800 0.600 CB 0.921 6 residues pruned to eliminate duplicates Z: 6 2.536 1.377 -0.141 0.461 1.000 0.200 CB 0.998 Using tripeptides from previous cycle as seeds Z: 6 2.244 1.532 0.327 0.173 0.800 0.400 CB 0.916 Z: 6 5.374 1.680 0.632 0.457 0.800 0.600 N 1.145 6 residues pruned to eliminate duplicates Z: 6 8.890 2.135 0.235 0.717 1.000 0.800 CB 1.240 6 residues pruned to eliminate duplicates Z: 7 4.688 1.735 0.141 0.415 1.000 0.500 N 1.057 7 residues pruned to eliminate duplicates Z: 7 7.164 2.046 0.149 0.482 1.000 0.500 CB 1.267 7 residues pruned to eliminate duplicates Z: 7 8.145 2.011 0.391 0.503 0.833 0.333 N 1.422 7 residues pruned to eliminate duplicates Z: 8 3.029 1.792 0.090 0.282 0.714 0.286 CB 1.050 8 residues pruned to eliminate duplicates Z: 7 6.611 1.875 0.213 0.593 1.000 0.833 CB 1.086 5 residues pruned to eliminate duplicates Z: 6 4.117 1.708 0.372 0.489 1.000 0.400 CB 0.794 6 residues pruned to eliminate duplicates Z: 6 7.156 2.042 0.059 0.719 1.000 0.800 CB 1.214 7 residues pruned to eliminate duplicates Z: 6 3.040 1.282 0.494 0.384 1.000 0.400 C 0.803 6 residues pruned to eliminate duplicates 7 1.619 1.328 0.395 0.318 0.500 0.500 CB 0.872 ? Z: 7 3.188 1.553 0.121 0.284 0.833 0.333 CB 1.144 7 residues pruned to eliminate duplicates Z: 8 3.506 1.677 0.243 0.443 1.000 0.571 CB 0.674 Z: 9 10.610 1.894 0.260 0.876 0.875 0.875 CB 1.305 11 residues pruned to eliminate duplicates Z: 6 5.511 1.898 0.188 0.832 0.800 0.800 CB 1.026 6 residues pruned to eliminate duplicates Z: 14 9.009 1.660 0.375 0.528 1.000 0.692 CB 1.065 14 residues pruned to eliminate duplicates Z: 10 11.015 1.790 0.466 0.621 1.000 0.778 CB 1.249 10 residues pruned to eliminate duplicates Z: 8 8.343 1.987 0.475 0.506 0.857 0.714 CB 1.248 8 residues pruned to eliminate duplicates Z: 8 10.609 2.005 0.478 0.675 1.000 1.000 CB 1.151 8 residues pruned to eliminate duplicates Z: 9 9.436 1.910 0.379 0.662 1.000 0.625 CB 1.089 9 residues pruned to eliminate duplicates Z: 7 4.910 1.889 0.219 0.630 1.000 1.000 CB 0.771 7 residues pruned to eliminate duplicates Z: 6 2.865 1.322 0.304 0.346 1.000 0.000 CB 0.879 6 1.774 1.289 0.598 0.152 0.600 0.000 CA 0.984 ? Z: 8 4.724 1.257 0.512 0.751 1.000 0.714 CB 0.751 Z: 6 5.931 1.186 0.636 0.850 1.000 1.000 N 1.012 6 residues pruned to eliminate duplicates Z: 6 2.708 1.488 0.252 0.476 0.600 0.400 CB 1.111 6 residues pruned to eliminate duplicates Z: 6 6.007 2.035 0.382 0.576 0.600 0.600 CB 1.480 6 residues pruned to eliminate duplicates Z: 7 9.933 1.917 0.542 0.551 0.833 0.500 O 1.566 11 residues pruned to eliminate duplicates Z: 12 17.386 2.022 0.379 0.904 1.000 0.909 CB 1.339 12 residues pruned to eliminate duplicates Z: 9 12.461 2.168 0.574 0.695 0.875 0.500 CB 1.234 9 residues pruned to eliminate duplicates Z: 13 18.805 1.976 0.774 0.788 1.000 0.750 CB 1.202 13 residues pruned to eliminate duplicates Z: 12 18.754 2.047 0.735 0.815 1.000 0.545 CB 1.210 12 residues pruned to eliminate duplicates Z: 12 13.437 1.965 0.650 0.695 0.909 0.909 CB 1.151 12 residues pruned to eliminate duplicates Z: 11 16.016 2.089 0.653 0.815 0.900 0.700 CB 1.239 11 residues pruned to eliminate duplicates Z: 13 19.217 2.057 0.531 0.855 1.000 0.917 CB 1.300 13 residues pruned to eliminate duplicates Z: 13 20.405 2.048 0.607 0.927 1.000 1.000 CB 1.254 13 residues pruned to eliminate duplicates Z: 13 23.909 2.023 0.747 0.922 1.000 1.000 CB 1.373 14 residues pruned to eliminate duplicates Z: 12 19.366 2.039 0.679 0.904 1.000 0.818 CB 1.215 12 residues pruned to eliminate duplicates Z: 10 7.076 1.936 0.660 0.503 0.778 0.444 CB 0.940 10 residues pruned to eliminate duplicates Z: 6 2.020 1.462 0.113 0.517 0.800 0.600 CB 0.682 Z: 6 5.747 1.814 0.309 0.773 0.800 0.600 CB 1.063 6 residues pruned to eliminate duplicates Z: 6 5.581 1.836 0.233 0.754 0.800 0.600 CB 1.099 6 residues pruned to eliminate duplicates Z: 15 8.076 1.664 0.188 0.483 0.929 0.500 O 1.196 7 residues pruned to eliminate duplicates Z: 17 11.415 1.680 0.235 0.876 1.000 0.750 CB 0.999 25 residues pruned to eliminate duplicates Z: 10 7.081 1.738 0.390 0.860 1.000 0.889 CB 0.719 11 residues pruned to eliminate duplicates Z: 19 13.557 1.813 0.315 0.912 0.944 0.889 CB 1.005 16 residues pruned to eliminate duplicates Z: 9 6.707 1.617 0.398 0.708 0.875 0.500 CB 0.993 9 residues pruned to eliminate duplicates Z: 17 10.750 1.712 0.287 0.793 0.875 0.562 CB 1.079 17 residues pruned to eliminate duplicates Z: 9 6.058 1.694 0.086 0.713 0.875 0.500 CB 1.097 9 residues pruned to eliminate duplicates Z: 7 6.582 1.745 0.234 0.683 1.000 0.667 N 1.054 7 residues pruned to eliminate duplicates Z: 8 4.048 1.739 -0.087 0.534 0.857 0.571 CB 1.088 8 residues pruned to eliminate duplicates Z: 10 4.489 1.676 0.103 0.386 0.778 0.556 CB 1.175 10 residues pruned to eliminate duplicates Z: 10 6.144 1.616 0.597 0.771 0.889 0.778 CB 0.703 10 residues pruned to eliminate duplicates Z: 12 10.968 1.722 0.423 0.779 1.000 0.818 CB 1.055 11 residues pruned to eliminate duplicates Z: 18 9.099 1.646 0.443 0.625 0.824 0.529 CB 1.003 18 residues pruned to eliminate duplicates Z: 12 9.837 1.742 0.168 0.805 1.000 0.727 CB 1.117 12 residues pruned to eliminate duplicates Z: 10 5.067 1.724 0.108 0.721 0.778 0.444 CB 0.931 10 residues pruned to eliminate duplicates Z: 9 4.469 1.603 0.312 0.579 0.875 0.375 CB 0.796 Z: 6 2.173 1.493 0.362 0.763 0.800 0.600 CB 0.473 6 residues pruned to eliminate duplicates Z: 10 13.773 1.808 0.548 0.842 1.000 0.889 CB 1.223 10 residues pruned to eliminate duplicates Z: 10 9.867 1.599 0.613 0.546 1.000 0.556 CB 1.219 10 residues pruned to eliminate duplicates Z: 9 7.039 1.906 0.519 0.698 0.875 0.625 N 0.820 9 residues pruned to eliminate duplicates Z: 18 11.966 1.826 0.268 0.664 0.882 0.588 CB 1.220 18 residues pruned to eliminate duplicates Z: 16 7.731 1.720 0.496 0.492 0.667 0.533 CB 1.173 16 residues pruned to eliminate duplicates Z: 15 16.689 1.948 0.413 0.833 0.857 0.786 CB 1.419 15 residues pruned to eliminate duplicates Z: 16 18.548 1.944 0.525 0.839 0.867 0.667 CB 1.392 16 residues pruned to eliminate duplicates Z: 19 21.694 1.864 0.571 0.777 1.000 0.722 CB 1.367 18 residues pruned to eliminate duplicates Z: 17 22.603 1.872 0.777 0.883 1.000 0.938 N 1.228 18 residues pruned to eliminate duplicates Z: 17 19.782 1.862 0.575 0.894 0.938 0.688 CB 1.291 17 residues pruned to eliminate duplicates Z: 8 10.027 1.966 0.533 0.857 0.857 0.857 CB 1.082 8 residues pruned to eliminate duplicates Z: 18 11.768 1.754 0.561 0.772 0.765 0.412 CB 1.072 18 residues pruned to eliminate duplicates Z: 11 7.343 1.818 0.478 0.770 0.800 0.400 CB 0.850 11 residues pruned to eliminate duplicates Z: 21 19.122 1.863 0.752 0.881 0.900 0.700 CB 1.054 21 residues pruned to eliminate duplicates Z: 19 18.942 1.863 0.569 0.905 0.944 0.778 CB 1.151 19 residues pruned to eliminate duplicates Z: 7 3.277 1.464 0.258 0.598 1.000 0.667 CB 0.661 7 residues pruned to eliminate duplicates Z: 23 19.509 1.741 0.631 0.766 0.909 0.409 CB 1.273 23 residues pruned to eliminate duplicates Z: 20 7.503 1.784 0.600 0.610 0.579 0.158 CB 0.938 20 residues pruned to eliminate duplicates Z: 20 14.276 1.823 0.517 0.600 0.789 0.526 CB 1.364 21 residues pruned to eliminate duplicates Z: 16 14.638 1.749 0.460 0.915 1.000 0.733 CB 1.046 16 residues pruned to eliminate duplicates Z: 13 4.016 1.479 0.276 0.268 0.750 0.250 N 1.067 Z: 11 10.836 1.719 0.351 0.850 1.000 0.700 CB 1.093 11 residues pruned to eliminate duplicates Z: 12 13.372 1.696 0.426 0.864 1.000 0.909 CB 1.222 16 residues pruned to eliminate duplicates Z: 10 9.969 1.519 0.912 0.826 0.889 0.778 CB 0.971 9 residues pruned to eliminate duplicates Z: 8 16.060 2.021 0.566 0.881 1.000 0.857 O 1.390 10 residues pruned to eliminate duplicates Z: 9 12.179 1.865 0.586 0.855 0.875 0.750 CB 1.228 9 residues pruned to eliminate duplicates Z: 8 7.314 1.962 0.296 0.747 0.714 0.714 CB 1.220 8 residues pruned to eliminate duplicates Z: 8 12.693 1.952 0.307 0.761 1.000 1.000 O 1.492 8 residues pruned to eliminate duplicates Z: 12 11.036 1.984 0.614 0.592 0.818 0.727 CB 1.163 12 residues pruned to eliminate duplicates Z: 6 5.472 2.089 0.659 0.449 0.800 0.600 CB 0.930 6 residues pruned to eliminate duplicates Z: 8 3.915 1.936 0.958 0.313 0.714 0.429 CB 0.673 8 residues pruned to eliminate duplicates Z: 8 3.888 2.017 0.430 0.487 0.571 0.571 CB 0.904 8 residues pruned to eliminate duplicates Z: 7 7.840 1.894 0.488 0.701 0.833 0.833 N 1.135 7 residues pruned to eliminate duplicates Z: 11 12.345 1.941 0.470 0.879 1.000 0.900 CB 0.992 9 residues pruned to eliminate duplicates Z: 11 9.518 1.931 0.653 0.904 1.000 0.900 CB 0.672 11 residues pruned to eliminate duplicates Z: 14 10.574 1.962 0.599 0.627 0.923 0.538 CB 0.898 11 residues pruned to eliminate duplicates Z: 9 17.610 2.178 0.748 0.881 1.000 1.000 CB 1.184 14 residues pruned to eliminate duplicates Z: 9 12.314 2.032 0.786 0.885 1.000 0.750 CB 0.866 9 residues pruned to eliminate duplicates Z: 15 9.468 1.850 0.427 0.639 0.786 0.571 CB 1.071 15 residues pruned to eliminate duplicates Z: 10 11.776 2.083 0.350 0.910 0.778 0.667 CB 1.272 10 residues pruned to eliminate duplicates Z: 13 12.557 1.784 0.610 0.759 0.917 0.583 CB 1.094 13 residues pruned to eliminate duplicates Z: 17 14.374 1.745 0.631 0.730 0.938 0.250 CB 1.095 9 residues pruned to eliminate duplicates 182 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 7 D: 8 E: 6 F: 6 G: 7 H: 7 I: 9 J: 6 K: 8 L: 10 M: 13 N: 20 O: 20 P: 11 Q: 17 R: 14 CC for partial structure against native data = 37.33 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.565, Connect. = 0.581 for dens.mod. cycle 1 = 0.300, Contrast = 0.636, Connect. = 0.623 for dens.mod. cycle 2 = 0.300, Contrast = 0.681, Connect. = 0.663 for dens.mod. cycle 3 = 0.300, Contrast = 0.668, Connect. = 0.670 for dens.mod. cycle 4 = 0.300, Contrast = 0.656, Connect. = 0.676 for dens.mod. cycle 5 = 0.300, Contrast = 0.645, Connect. = 0.679 for dens.mod. cycle 6 = 0.300, Contrast = 0.637, Connect. = 0.681 for dens.mod. cycle 7 = 0.300, Contrast = 0.630, Connect. = 0.682 for dens.mod. cycle 8 = 0.300, Contrast = 0.624, Connect. = 0.685 for dens.mod. cycle 9 = 0.300, Contrast = 0.621, Connect. = 0.686 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2035 peaks > 0.5 sigma used to seed fragment search Space for about 932 unique residues taking solvent into account 311 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 4.735 1.835 0.112 0.702 0.778 0.556 CB 0.827 B: 9 10.008 2.125 0.496 0.840 1.000 0.500 CB 0.830 C: 9 5.255 2.006 0.190 0.800 0.875 0.875 CB 0.684 D: 11 11.566 2.081 0.117 0.869 1.000 0.800 CB 1.149 E: 7 21.383 2.464 0.479 0.848 1.000 0.833 CB 1.777 F: 7 2.349 1.596 0.507 0.254 0.667 0.333 N 0.793 G: 7 14.300 2.381 0.249 0.872 1.000 0.833 CB 1.431 9 residues pruned to eliminate duplicates H: 10 14.766 1.744 0.636 0.831 1.000 0.778 CB 1.295 I: 8 7.521 1.978 0.211 0.761 0.857 0.857 CB 1.098 J: 9 10.697 2.159 0.097 0.784 0.875 0.625 CB 1.421 9 residues pruned to eliminate duplicates K: 10 12.800 2.272 0.004 0.887 1.000 0.778 CB 1.350 10 residues pruned to eliminate duplicates L: 7 3.858 1.993 -0.123 0.529 0.833 0.667 CB 1.051 M: 10 19.409 2.177 0.601 0.815 1.000 0.778 CB 1.412 7 residues pruned to eliminate duplicates 6 1.636 2.018 0.400 0.410 0.800 0.400 CB 0.356 ? N: 8 2.262 1.776 -0.156 0.445 0.714 0.429 CB 0.845 O: 6 3.423 1.776 -0.161 0.490 0.800 0.400 N 1.298 P: 7 2.896 1.779 0.057 0.741 0.667 0.667 CB 0.760 Q: 9 12.483 2.299 0.167 0.885 1.000 0.750 CB 1.188 9 residues pruned to eliminate duplicates R: 10 9.547 1.729 0.229 0.847 1.000 0.778 CB 1.111 S: 7 4.134 1.603 0.141 0.814 1.000 1.000 CB 0.703 T: 9 4.144 1.833 0.685 0.387 0.625 0.375 CB 0.856 U: 10 12.439 1.741 0.465 0.843 1.000 1.000 CB 1.211 9 residues pruned to eliminate duplicates V: 10 11.656 2.059 0.129 0.894 1.000 0.889 CB 1.200 10 residues pruned to eliminate duplicates 6 0.385 1.516 0.597 0.273 0.600 0.400 CB 0.153 ? W: 7 7.400 1.799 0.981 0.865 0.833 0.667 CB 0.745 X: 11 6.790 1.772 0.602 0.724 0.900 0.700 CB 0.687 7 residues pruned to eliminate duplicates Y: 11 8.610 2.091 -0.011 0.903 1.000 0.900 CB 0.938 7 residues pruned to eliminate duplicates Z: 11 9.057 1.873 0.439 0.804 0.800 0.600 CB 1.019 10 residues pruned to eliminate duplicates Z: 8 7.441 1.799 0.422 0.825 1.000 0.714 CB 0.830 Z: 7 11.214 2.045 0.470 0.720 0.833 0.667 CB 1.498 9 residues pruned to eliminate duplicates Z: 10 5.824 1.958 0.290 0.451 0.889 0.444 CB 0.909 6 residues pruned to eliminate duplicates Z: 12 6.976 1.739 0.109 0.869 1.000 0.636 CB 0.796 11 residues pruned to eliminate duplicates Z: 8 3.307 1.738 -0.305 0.472 1.000 0.571 CB 1.065 8 residues pruned to eliminate duplicates Z: 12 11.178 1.686 0.765 0.781 0.909 0.727 CB 0.973 11 residues pruned to eliminate duplicates Z: 13 13.271 1.882 0.561 0.824 1.000 0.833 CB 0.985 9 residues pruned to eliminate duplicates Z: 6 5.069 1.931 0.420 0.796 1.000 1.000 CB 0.638 6 residues pruned to eliminate duplicates Z: 6 4.221 1.612 0.816 0.342 0.600 0.400 CB 1.276 Z: 9 4.164 1.529 0.626 0.379 0.625 0.250 O 1.078 Z: 9 4.297 1.655 0.190 0.896 1.000 1.000 CB 0.553 Z: 10 11.417 1.683 0.491 0.799 1.000 0.889 O 1.168 10 residues pruned to eliminate duplicates 6 1.549 1.549 0.742 0.313 0.400 0.400 N 0.790 ? Z: 6 7.005 2.007 0.317 0.826 1.000 1.000 CB 0.894 Z: 10 3.917 1.718 0.039 0.224 0.778 0.444 O 1.300 Z: 13 6.169 1.706 0.262 0.842 1.000 0.833 CB 0.616 13 residues pruned to eliminate duplicates Z: 6 2.194 1.608 0.600 0.250 0.600 0.400 N 0.847 Z: 11 5.151 1.608 0.126 0.312 0.800 0.400 O 1.387 10 residues pruned to eliminate duplicates Z: 6 2.200 1.773 0.704 0.734 1.000 0.800 CB 0.264 6 residues pruned to eliminate duplicates Z: 14 11.263 1.758 0.267 0.847 0.923 0.769 CB 1.128 22 residues pruned to eliminate duplicates Z: 6 9.782 1.999 0.201 0.728 1.000 0.800 CB 1.484 Z: 8 3.805 2.006 0.330 0.796 1.000 0.571 CB 0.416 8 residues pruned to eliminate duplicates Z: 7 7.320 1.711 0.433 0.838 1.000 0.667 CB 0.910 8 residues pruned to eliminate duplicates Z: 7 2.058 1.777 0.352 0.246 0.500 0.500 CB 0.938 Z: 8 6.459 1.592 0.493 0.464 1.000 0.571 CB 1.066 Z: 8 5.196 1.610 0.482 0.656 0.857 0.571 CB 0.831 8 residues pruned to eliminate duplicates 7 1.963 1.503 0.599 0.243 0.833 0.667 CB 0.538 ? Z: 9 13.702 2.311 0.337 0.834 1.000 1.000 CB 1.176 9 residues pruned to eliminate duplicates 6 1.495 1.266 0.879 0.574 0.800 0.400 N 0.327 ? 8 1.948 1.721 -0.091 0.357 0.571 0.286 CB 0.961 ? Z: 7 5.230 1.592 0.735 0.432 0.833 0.500 N 0.995 Z: 9 4.160 1.735 0.104 0.611 1.000 0.625 CB 0.691 Z: 8 5.588 1.762 0.392 0.694 0.857 0.714 CB 0.842 Z: 6 2.245 1.599 0.352 0.430 0.600 0.400 N 0.832 Z: 7 3.115 1.283 0.098 0.558 0.833 0.500 CB 1.024 Z: 20 10.538 1.828 0.440 0.527 0.737 0.474 N 1.214 20 residues pruned to eliminate duplicates Z: 6 3.962 1.673 0.406 0.287 0.800 0.400 CB 1.196 4 residues pruned to eliminate duplicates Z: 6 2.234 1.443 0.488 0.311 0.800 0.600 N 0.718 Z: 6 3.230 1.642 0.206 0.862 1.000 1.000 CB 0.536 6 residues pruned to eliminate duplicates Z: 6 8.730 2.128 0.098 0.820 1.000 0.800 CB 1.266 6 0.910 1.475 0.327 0.100 0.400 0.400 CB 0.866 ? Z: 7 10.772 2.200 0.305 0.867 1.000 1.000 CB 1.121 9 residues pruned to eliminate duplicates Z: 6 2.045 1.309 0.625 0.449 0.600 0.600 CB 0.756 Z: 11 11.206 1.943 0.365 0.558 0.900 0.800 CB 1.403 Z: 8 4.646 1.582 0.521 0.342 0.714 0.571 CB 1.214 8 residues pruned to eliminate duplicates Z: 11 6.254 1.675 0.580 0.313 0.700 0.400 N 1.313 11 residues pruned to eliminate duplicates Z: 11 18.111 2.085 0.744 0.887 1.000 0.900 CB 1.136 11 residues pruned to eliminate duplicates 6 1.932 1.412 0.021 0.310 1.000 0.400 CB 0.740 ? Using tripeptides from previous cycle as seeds Z: 7 5.886 1.924 0.343 0.500 1.000 0.500 N 0.930 7 residues pruned to eliminate duplicates Z: 6 10.244 2.159 0.233 0.824 1.000 0.600 CB 1.301 6 residues pruned to eliminate duplicates Z: 6 5.484 1.751 0.531 0.370 1.000 0.400 CB 1.052 Z: 6 4.952 1.521 0.637 0.655 1.000 1.000 CB 0.770 5 residues pruned to eliminate duplicates Z: 9 12.062 2.124 0.108 0.894 1.000 0.875 CB 1.299 9 residues pruned to eliminate duplicates Z: 9 12.437 2.039 0.211 0.897 1.000 0.875 CB 1.274 7 residues pruned to eliminate duplicates Z: 8 12.185 2.070 0.215 0.902 1.000 1.000 CB 1.306 8 residues pruned to eliminate duplicates Z: 7 11.377 2.312 0.073 0.668 1.000 0.833 O 1.604 7 residues pruned to eliminate duplicates Z: 9 10.445 2.030 0.376 0.570 0.875 0.500 CB 1.412 9 residues pruned to eliminate duplicates Z: 15 14.994 1.960 0.485 0.540 0.929 0.571 CB 1.425 22 residues pruned to eliminate duplicates Z: 9 12.357 1.883 0.581 0.805 0.875 0.625 CB 1.285 9 residues pruned to eliminate duplicates 7 1.866 1.325 0.454 0.346 0.667 0.167 N 0.701 ? 7 1.234 1.168 0.383 0.366 0.833 0.667 CB 0.432 ? Z: 8 8.449 1.947 -0.064 0.521 1.000 0.714 N 1.716 8 residues pruned to eliminate duplicates Z: 6 8.582 2.015 -0.005 0.679 1.000 0.800 N 1.624 6 residues pruned to eliminate duplicates Z: 6 5.873 1.980 -0.276 0.699 1.000 0.600 N 1.528 6 residues pruned to eliminate duplicates Z: 6 6.876 1.956 0.222 0.532 0.800 0.600 O 1.559 6 residues pruned to eliminate duplicates Z: 10 4.216 1.757 0.008 0.384 0.667 0.444 CB 1.345 10 residues pruned to eliminate duplicates Z: 7 4.564 1.746 0.472 0.590 0.667 0.333 CB 0.998 7 residues pruned to eliminate duplicates Z: 12 13.897 1.958 0.586 0.705 0.909 0.636 N 1.232 12 residues pruned to eliminate duplicates Z: 11 12.254 1.881 0.560 0.807 0.900 0.700 CB 1.123 11 residues pruned to eliminate duplicates Z: 19 10.790 1.839 0.425 0.391 0.778 0.444 N 1.400 19 residues pruned to eliminate duplicates Z: 15 12.017 1.893 0.753 0.668 0.929 0.643 CB 0.892 15 residues pruned to eliminate duplicates Z: 18 13.390 1.830 0.514 0.643 0.824 0.647 CB 1.245 13 residues pruned to eliminate duplicates Z: 15 14.850 1.772 0.561 0.898 1.000 0.857 CB 1.027 15 residues pruned to eliminate duplicates Z: 13 18.311 1.969 0.622 0.900 1.000 0.917 CB 1.182 18 residues pruned to eliminate duplicates Z: 12 19.288 2.000 0.730 0.879 1.000 0.909 CB 1.219 12 residues pruned to eliminate duplicates Z: 14 18.195 1.913 0.655 0.895 1.000 0.769 CB 1.143 14 residues pruned to eliminate duplicates Z: 11 6.553 1.583 0.748 0.346 0.900 0.500 CB 0.983 6 residues pruned to eliminate duplicates Z: 8 10.187 1.799 0.367 0.801 1.000 1.000 CB 1.204 Z: 7 10.653 1.980 0.543 0.818 0.833 0.833 CB 1.296 7 residues pruned to eliminate duplicates Z: 8 11.583 1.750 0.689 0.766 1.000 0.857 CB 1.170 8 residues pruned to eliminate duplicates Z: 8 10.060 1.840 0.721 0.785 0.857 0.714 CB 1.091 8 residues pruned to eliminate duplicates Z: 7 9.138 1.837 0.722 0.755 1.000 1.000 CB 0.940 7 residues pruned to eliminate duplicates Z: 9 10.600 1.904 0.826 0.698 0.875 0.250 CB 1.028 8 residues pruned to eliminate duplicates Z: 6 3.663 1.612 -0.073 0.774 1.000 1.000 O 0.861 Z: 7 3.221 1.617 0.014 0.811 1.000 0.833 CB 0.612 5 residues pruned to eliminate duplicates Z: 6 2.185 1.658 0.023 0.854 0.800 0.800 CB 0.532 6 residues pruned to eliminate duplicates Z: 9 5.346 1.663 0.267 0.735 0.875 0.750 CB 0.830 8 residues pruned to eliminate duplicates Z: 8 4.517 1.709 0.094 0.654 0.857 0.429 CB 0.923 7 residues pruned to eliminate duplicates Z: 8 10.279 1.789 0.613 0.836 1.000 0.857 CB 1.008 7 residues pruned to eliminate duplicates Z: 7 7.334 1.766 0.630 0.848 1.000 0.833 CB 0.771 7 residues pruned to eliminate duplicates Z: 13 5.880 1.618 0.229 0.568 0.833 0.583 CB 0.959 11 residues pruned to eliminate duplicates Z: 10 5.188 1.670 0.420 0.818 1.000 0.889 CB 0.553 10 residues pruned to eliminate duplicates Z: 10 9.781 1.916 0.422 0.587 0.889 0.333 CB 1.239 10 residues pruned to eliminate duplicates Z: 8 8.942 1.988 0.385 0.632 0.857 0.286 N 1.265 8 residues pruned to eliminate duplicates Z: 10 10.818 1.888 0.623 0.611 0.889 0.333 CB 1.192 10 residues pruned to eliminate duplicates Z: 11 5.879 1.856 0.659 0.523 0.500 0.400 CB 1.180 11 residues pruned to eliminate duplicates Z: 12 5.741 1.656 0.734 0.360 0.636 0.455 N 1.101 12 residues pruned to eliminate duplicates Z: 9 4.774 1.780 0.731 0.763 0.750 0.500 CB 0.578 9 residues pruned to eliminate duplicates Z: 6 3.488 1.485 0.325 0.623 0.800 0.400 O 0.883 6 residues pruned to eliminate duplicates Z: 11 8.557 1.643 0.476 0.577 0.900 0.700 N 1.151 11 residues pruned to eliminate duplicates Z: 10 10.375 1.769 0.690 0.589 0.889 0.667 CB 1.194 10 residues pruned to eliminate duplicates Z: 6 10.086 1.925 0.400 0.650 1.000 0.800 N 1.455 6 residues pruned to eliminate duplicates Z: 8 6.538 1.931 0.164 0.525 0.714 0.571 O 1.501 8 residues pruned to eliminate duplicates Z: 20 8.153 1.685 0.337 0.559 0.789 0.474 N 0.993 20 residues pruned to eliminate duplicates Z: 18 12.479 1.919 0.221 0.679 0.824 0.529 CB 1.330 18 residues pruned to eliminate duplicates Z: 15 9.568 1.724 0.132 0.704 1.000 0.857 CB 1.088 15 residues pruned to eliminate duplicates Z: 20 15.577 1.888 0.394 0.680 0.895 0.737 N 1.287 20 residues pruned to eliminate duplicates Z: 13 9.946 1.858 0.343 0.837 0.917 0.750 CB 0.939 14 residues pruned to eliminate duplicates Z: 13 10.875 1.816 0.308 0.867 0.917 0.917 CB 1.054 13 residues pruned to eliminate duplicates Z: 14 7.776 1.674 0.365 0.721 0.923 0.692 CB 0.837 14 residues pruned to eliminate duplicates Z: 8 15.321 2.209 0.706 0.629 0.857 0.714 CB 1.588 8 residues pruned to eliminate duplicates Z: 8 19.338 2.438 0.524 0.752 1.000 0.714 CB 1.572 8 residues pruned to eliminate duplicates Z: 6 19.778 2.641 0.451 0.867 1.000 1.000 CB 1.688 7 residues pruned to eliminate duplicates Z: 7 18.736 2.430 0.364 0.829 1.000 0.667 CB 1.737 7 residues pruned to eliminate duplicates Z: 11 12.888 2.263 0.202 0.677 0.900 0.600 CB 1.414 11 residues pruned to eliminate duplicates Z: 11 15.503 2.192 0.519 0.705 0.800 0.800 CB 1.527 11 residues pruned to eliminate duplicates Z: 13 11.806 2.048 0.390 0.637 0.750 0.750 CB 1.404 12 residues pruned to eliminate duplicates Z: 9 21.575 2.522 0.492 0.799 1.000 1.000 CB 1.561 10 residues pruned to eliminate duplicates Z: 9 21.259 2.497 0.548 0.780 1.000 0.875 CB 1.519 9 residues pruned to eliminate duplicates Z: 6 3.263 1.468 0.115 0.761 1.000 0.800 CB 0.707 Z: 11 4.176 1.682 0.285 0.461 0.700 0.300 CB 0.909 12 residues pruned to eliminate duplicates Z: 7 3.957 1.642 0.068 0.559 0.833 0.500 CB 1.043 8 residues pruned to eliminate duplicates Z: 12 9.774 1.974 0.658 0.768 0.636 0.545 CB 1.116 9 residues pruned to eliminate duplicates Z: 6 6.457 1.726 0.697 0.780 1.000 0.400 CB 0.770 6 residues pruned to eliminate duplicates Z: 10 7.185 1.885 0.447 0.432 0.889 0.111 N 1.060 10 residues pruned to eliminate duplicates Z: 11 8.024 1.997 0.552 0.754 0.800 0.500 CB 0.816 11 residues pruned to eliminate duplicates Z: 10 10.296 2.072 0.542 0.604 0.889 0.333 CB 1.095 10 residues pruned to eliminate duplicates Z: 8 8.474 2.367 0.460 0.633 0.714 0.571 CB 1.144 8 residues pruned to eliminate duplicates Z: 10 10.182 2.168 0.299 0.780 0.778 0.556 CB 1.210 10 residues pruned to eliminate duplicates Z: 8 9.334 2.326 0.837 0.560 0.714 0.429 CB 1.090 8 residues pruned to eliminate duplicates Z: 9 10.765 2.131 0.307 0.749 0.750 0.500 CB 1.459 9 residues pruned to eliminate duplicates Z: 12 9.301 1.861 0.399 0.712 0.727 0.455 N 1.222 12 residues pruned to eliminate duplicates Z: 7 2.954 1.565 0.372 0.543 0.833 0.667 CB 0.646 120 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 7 D: 8 E: 7 F: 6 G: 9 H: 18 I: 9 J: 21 K: 9 L: 6 M: 6 CC for partial structure against native data = 35.31 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.633, Connect. = 0.584 for dens.mod. cycle 1 = 0.306, Contrast = 0.696, Connect. = 0.621 for dens.mod. cycle 2 = 0.307, Contrast = 0.738, Connect. = 0.662 for dens.mod. cycle 3 = 0.307, Contrast = 0.715, Connect. = 0.669 for dens.mod. cycle 4 = 0.307, Contrast = 0.701, Connect. = 0.675 for dens.mod. cycle 5 = 0.307, Contrast = 0.687, Connect. = 0.678 for dens.mod. cycle 6 = 0.307, Contrast = 0.677, Connect. = 0.682 for dens.mod. cycle 7 = 0.307, Contrast = 0.669, Connect. = 0.684 for dens.mod. cycle 8 = 0.307, Contrast = 0.662, Connect. = 0.686 for dens.mod. cycle 9 = 0.307, Contrast = 0.657, Connect. = 0.688 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 6.31 - 5.01 - 4.37 - 3.96 - 3.68 - 3.46 - 3.29 - 3.14 - 3.02 - 2.91 0.699 0.759 0.794 0.796 0.757 0.747 0.726 0.691 0.616 0.577 0.952 0.967 0.972 0.974 0.954 0.948 0.940 0.910 0.824 0.779 N 1796 1787 1793 1821 1769 1842 1728 1846 1705 1788 Estimated mean FOM = 0.717 Pseudo-free CC = 72.72 % Best trace (cycle 1 with CC 39.18%) was saved as ./1vkz-2.9-parrot-noncs/1vkz-2.9-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 1.2 - FFTs and peak-searches 5.6 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 351.5 - Tripeptide search 864.9 - Chain tracing 0.0 - NCS analysis 5.7 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 23:47:39 Total time: 1229.35 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 20.59 Used memory is bytes: 2760144