null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 14:35:16 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./1vkz-2.9-parrot-hancs/1vkz-2.9-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1vkz-2.9-parrot-hancs/1vkz-2.9-parrot-hancs.ins Phases from ./1vkz-2.9-parrot-hancs/1vkz-2.9-parrot-hancs.phi Native data from ./1vkz-2.9-parrot-hancs/1vkz-2.9-parrot-hancs.hkl Listing output to ./1vkz-2.9-parrot-hancs/1vkz-2.9-parrot-hancs.lst Phases output to ./1vkz-2.9-parrot-hancs/1vkz-2.9-parrot-hancs.phs Poly-Ala trace output to ./1vkz-2.9-parrot-hancs/1vkz-2.9-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 1 21 1 Allowed origin shift code: 2 17875 Reflections read from file ./1vkz-2.9-parrot-hancs/1vkz-2.9-parrot-hancs.phi 17875 Reflections read from file ./1vkz-2.9-parrot-hancs/1vkz-2.9-parrot-hancs.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 = 0.414, Connect. = 0.644 for dens.mod. cycle 1 = 0.300, Contrast = 0.463, Connect. = 0.657 for dens.mod. cycle 2 = 0.300, Contrast = 0.512, Connect. = 0.679 for dens.mod. cycle 3 = 0.300, Contrast = 0.521, Connect. = 0.686 for dens.mod. cycle 4 = 0.300, Contrast = 0.527, Connect. = 0.691 for dens.mod. cycle 5 = 0.300, Contrast = 0.530, Connect. = 0.694 for dens.mod. cycle 6 = 0.300, Contrast = 0.533, Connect. = 0.697 for dens.mod. cycle 7 = 0.300, Contrast = 0.535, Connect. = 0.698 for dens.mod. cycle 8 = 0.300, Contrast = 0.537, Connect. = 0.700 for dens.mod. cycle 9 = 0.300, Contrast = 0.538, Connect. = 0.701 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1757 peaks > 0.5 sigma used to seed fragment search Space for about 932 unique residues taking solvent into account 423 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 6.206 1.624 0.636 0.483 0.800 0.700 CB 0.939 B: 10 2.121 1.578 -0.195 0.239 0.667 0.333 CB 1.129 C: 8 8.514 1.846 0.343 0.431 0.857 0.571 N 1.627 D: 11 8.206 1.461 0.425 0.810 1.000 0.700 CB 0.952 E: 8 5.661 1.606 0.429 0.587 0.714 0.714 CB 1.201 F: 14 15.735 1.663 0.631 0.829 0.923 0.769 O 1.312 G: 7 7.551 1.490 0.522 0.817 1.000 0.667 N 1.032 H: 8 7.034 1.510 0.568 0.733 0.857 0.714 O 1.063 I: 13 13.748 1.753 0.622 0.646 0.833 0.500 N 1.461 16 residues pruned to eliminate duplicates J: 6 2.428 1.585 0.085 0.294 0.600 0.200 CB 1.325 K: 6 2.392 1.540 0.397 0.657 0.800 0.800 CB 0.537 L: 9 7.584 1.569 0.658 0.539 0.875 0.625 CB 1.133 M: 8 9.718 1.439 0.910 0.825 1.000 0.714 CB 1.008 N: 12 7.107 1.447 0.447 0.876 1.000 0.727 O 0.743 O: 7 6.320 1.544 0.821 0.828 0.667 0.500 O 1.037 7 residues pruned to eliminate duplicates P: 6 4.282 1.438 0.404 0.732 1.000 0.800 CB 0.770 Q: 7 5.682 1.565 0.456 0.522 1.000 0.667 CB 0.996 R: 7 3.096 1.510 0.162 0.404 0.833 0.667 CB 0.955 S: 8 3.992 1.516 0.465 0.609 0.714 0.714 CB 0.858 T: 6 2.049 1.456 0.311 0.604 1.000 0.600 CB 0.435 U: 12 11.853 1.648 0.448 0.883 1.000 0.727 CB 1.083 V: 6 2.738 1.201 0.194 0.451 1.000 0.600 N 0.898 W: 8 3.573 1.509 0.524 0.469 0.714 0.571 N 0.848 X: 6 2.332 1.218 0.326 0.638 0.800 0.800 CB 0.709 Y: 15 4.825 1.496 0.098 0.470 0.857 0.571 CB 0.945 Z: 16 9.912 1.617 0.279 0.613 0.800 0.467 O 1.390 16 residues pruned to eliminate duplicates Z: 6 5.986 1.546 0.691 0.604 0.800 0.800 CB 1.160 Z: 6 4.766 1.523 0.781 0.378 0.800 0.400 CB 1.118 Z: 6 2.795 1.238 0.272 0.491 0.800 0.600 CB 1.001 6 residues pruned to eliminate duplicates Z: 10 6.204 1.545 0.373 0.447 0.889 0.556 CB 1.158 Z: 7 4.278 1.317 0.324 0.675 0.833 0.333 CB 1.023 Z: 11 5.004 1.665 0.382 0.868 1.000 0.900 CB 0.502 Z: 6 5.706 1.422 0.635 0.809 0.800 0.800 O 1.048 6 residues pruned to eliminate duplicates Z: 6 6.891 1.605 0.717 0.541 1.000 0.600 CB 1.074 7 residues pruned to eliminate duplicates Z: 7 6.635 1.658 0.337 0.867 1.000 0.833 CB 0.894 11 residues pruned to eliminate duplicates Z: 11 4.590 1.367 0.498 0.499 0.700 0.400 CB 1.014 Z: 6 3.228 1.320 0.941 0.272 0.800 0.600 CB 0.913 Z: 7 3.968 1.564 0.353 0.289 0.833 0.667 N 1.164 Z: 13 10.972 1.618 0.522 0.763 0.833 0.583 CB 1.222 13 residues pruned to eliminate duplicates Z: 6 4.016 1.410 0.717 0.814 1.000 0.600 CB 0.565 Z: 7 6.836 1.626 0.273 0.837 1.000 0.833 CB 1.009 Z: 7 9.544 1.681 0.512 0.666 1.000 1.000 CB 1.315 Z: 6 12.739 1.581 1.065 0.837 1.000 1.000 N 1.305 12 residues pruned to eliminate duplicates Z: 8 6.460 1.367 0.724 0.530 1.000 0.714 N 1.006 10 residues pruned to eliminate duplicates Z: 14 17.609 1.638 0.683 0.926 1.000 0.923 O 1.241 12 residues pruned to eliminate duplicates Z: 11 7.754 1.629 0.565 0.611 1.000 0.700 CB 0.866 11 residues pruned to eliminate duplicates Z: 8 10.775 1.618 0.629 0.672 1.000 0.286 CB 1.318 Z: 15 14.944 1.627 0.567 0.889 0.929 0.714 CB 1.215 12 residues pruned to eliminate duplicates Z: 20 14.730 1.574 0.660 0.874 0.947 0.789 CB 0.994 14 residues pruned to eliminate duplicates Z: 9 11.995 1.527 0.673 0.856 1.000 0.625 CB 1.224 Z: 6 4.237 1.549 0.741 0.678 1.000 0.600 CB 0.597 Z: 9 3.471 1.421 0.344 0.335 0.750 0.375 O 1.027 Z: 6 7.017 1.544 0.453 0.836 1.000 0.800 CB 1.047 Z: 6 2.084 1.479 -0.032 0.519 0.800 0.600 CB 0.798 Z: 14 10.953 1.622 0.658 0.810 0.692 0.538 CB 1.245 14 residues pruned to eliminate duplicates 7 1.225 1.310 0.251 0.359 0.500 0.333 CB 0.711 ? Z: 8 7.336 1.683 0.315 0.435 1.000 0.857 N 1.340 Z: 6 4.347 1.651 0.721 0.682 0.600 0.600 CB 0.965 6 residues pruned to eliminate duplicates Z: 8 4.839 1.225 0.604 0.768 1.000 0.714 CB 0.734 Z: 11 4.000 1.436 0.504 0.142 0.900 0.100 O 1.013 Z: 11 4.240 1.501 0.252 0.287 0.800 0.300 CB 1.133 11 residues pruned to eliminate duplicates Z: 23 19.259 1.541 0.805 0.914 0.864 0.727 CB 1.209 16 residues pruned to eliminate duplicates Z: 10 7.492 1.501 0.372 0.820 0.889 0.556 CB 1.034 7 residues pruned to eliminate duplicates Z: 16 6.371 1.615 0.160 0.533 1.000 0.600 CB 0.850 17 residues pruned to eliminate duplicates Z: 11 4.562 1.562 0.352 0.419 0.900 0.600 CB 0.826 12 residues pruned to eliminate duplicates Z: 12 6.530 1.589 0.556 0.406 0.818 0.545 CB 1.074 10 residues pruned to eliminate duplicates Z: 8 5.428 1.386 0.821 0.883 1.000 0.857 CB 0.588 8 residues pruned to eliminate duplicates Z: 9 6.563 1.600 0.749 0.802 1.000 0.750 CB 0.637 9 residues pruned to eliminate duplicates Z: 11 6.926 1.494 0.470 0.689 0.900 0.800 CB 0.932 Z: 14 2.995 1.468 0.286 0.288 0.769 0.385 CB 0.726 Z: 9 5.181 1.642 0.507 0.401 0.875 0.500 CB 0.939 Z: 14 7.256 1.600 0.098 0.544 1.000 0.692 CB 1.097 21 residues pruned to eliminate duplicates Z: 7 3.021 1.463 0.258 0.394 0.667 0.667 N 1.125 Z: 6 3.221 1.424 0.279 0.441 0.800 0.600 O 1.050 Z: 9 12.531 1.571 0.842 0.898 1.000 0.875 CB 1.095 9 residues pruned to eliminate duplicates Z: 12 12.644 1.535 1.068 0.863 1.000 0.636 CB 0.881 6 residues pruned to eliminate duplicates Z: 7 2.833 1.469 0.527 0.387 0.833 0.500 CB 0.697 Z: 21 9.399 1.554 0.703 0.409 0.700 0.450 CB 1.248 9 residues pruned to eliminate duplicates Z: 6 7.178 1.565 0.294 0.727 1.000 0.800 O 1.292 6 residues pruned to eliminate duplicates Z: 9 6.820 1.488 0.420 0.828 1.000 0.875 N 0.859 Z: 6 4.463 1.602 0.651 0.808 1.000 0.800 CB 0.577 6 residues pruned to eliminate duplicates 6 1.897 1.140 0.425 0.378 0.800 0.800 N 0.743 ? Z: 6 2.052 1.622 -0.111 0.369 0.800 0.600 CB 0.915 8 residues pruned to eliminate duplicates Z: 14 5.950 1.569 0.419 0.389 0.692 0.308 CB 1.204 14 residues pruned to eliminate duplicates Z: 10 6.712 1.545 0.346 0.739 0.889 0.667 CB 0.977 10 residues pruned to eliminate duplicates Z: 10 8.442 1.576 0.546 0.623 0.889 0.778 CB 1.157 9 residues pruned to eliminate duplicates Z: 9 3.100 1.367 0.412 0.345 0.750 0.500 CB 0.896 Z: 7 3.015 1.354 0.652 0.342 0.667 0.667 O 0.980 Z: 12 14.606 1.485 0.782 0.812 1.000 0.727 O 1.269 9 residues pruned to eliminate duplicates Z: 6 6.843 1.512 0.419 0.849 1.000 0.800 CB 1.057 Z: 10 4.442 1.575 0.096 0.402 0.778 0.444 CB 1.223 6 1.983 1.544 0.274 0.370 0.600 0.400 CB 0.864 ? 6 1.591 1.464 0.178 0.212 0.600 0.200 N 0.965 ? Z: 6 7.180 1.549 0.469 0.602 1.000 0.600 CA 1.280 Z: 8 4.774 1.504 0.286 0.482 1.000 0.857 CB 0.950 Z: 11 4.547 1.501 0.330 0.526 0.800 0.500 CB 0.877 6 0.931 1.103 0.144 0.309 1.000 0.400 CB 0.408 ? Z: 7 3.215 1.334 0.449 0.250 0.833 0.333 N 1.087 Z: 21 6.760 1.445 0.068 0.470 1.000 0.600 CB 1.009 13 residues pruned to eliminate duplicates Z: 7 5.127 1.335 0.744 0.877 1.000 0.833 CB 0.653 Z: 6 2.984 1.557 0.308 0.611 0.800 0.600 CB 0.737 6 residues pruned to eliminate duplicates Z: 6 4.155 1.502 0.255 0.651 1.000 0.600 CB 0.856 6 residues pruned to eliminate duplicates Z: 6 5.859 1.522 0.125 0.718 1.000 0.400 O 1.257 6 residues pruned to eliminate duplicates Z: 7 2.712 1.472 0.633 0.104 0.833 0.333 CB 0.916 Z: 26 7.843 1.528 0.480 0.419 0.760 0.480 CB 0.993 8 residues pruned to eliminate duplicates Z: 17 5.033 1.461 0.427 0.256 0.812 0.562 N 0.982 17 residues pruned to eliminate duplicates Z: 10 7.500 1.459 0.498 0.818 0.778 0.667 CB 1.116 10 residues pruned to eliminate duplicates Z: 6 3.748 1.352 0.643 0.496 0.800 0.600 N 0.947 Z: 12 9.622 1.459 0.544 0.853 0.818 0.545 CB 1.163 12 residues pruned to eliminate duplicates Z: 7 2.784 1.386 0.437 0.493 0.667 0.667 CB 0.863 Z: 6 2.899 1.393 0.061 0.390 1.000 0.600 N 0.985 Z: 10 6.056 1.519 0.599 0.441 0.778 0.556 CB 1.135 10 residues pruned to eliminate duplicates Z: 6 2.814 1.349 0.805 0.393 0.600 0.400 N 0.965 Z: 10 8.392 1.595 0.742 0.644 0.889 0.556 CB 0.991 10 residues pruned to eliminate duplicates Z: 6 6.097 1.350 0.674 0.582 1.000 0.600 O 1.115 Z: 6 3.770 1.398 0.490 0.499 0.800 0.600 CB 1.013 Z: 7 4.170 1.413 0.476 0.491 0.833 0.833 CB 0.987 Z: 8 3.240 1.436 0.315 0.476 0.714 0.571 CB 0.930 Z: 7 3.208 1.415 0.355 0.247 0.833 0.500 CB 1.097 Z: 11 8.327 1.360 0.637 0.724 1.000 0.500 O 0.966 11 residues pruned to eliminate duplicates Z: 9 2.658 1.521 0.436 0.807 0.875 0.875 CB 0.376 7 residues pruned to eliminate duplicates Z: 6 5.344 1.771 0.282 0.562 0.800 0.400 CB 1.239 6 residues pruned to eliminate duplicates Z: 7 4.738 1.264 0.409 0.727 1.000 1.000 O 0.885 13 residues pruned to eliminate duplicates 6 1.891 1.509 0.365 0.421 0.600 0.600 O 0.743 ? Z: 14 12.409 1.456 0.711 0.845 0.846 0.538 CB 1.213 14 residues pruned to eliminate duplicates Z: 15 6.629 1.442 0.582 0.344 0.857 0.571 N 1.073 Z: 7 3.960 1.079 0.573 0.838 1.000 1.000 CB 0.712 9 residues pruned to eliminate duplicates Z: 7 4.743 1.457 0.323 0.551 1.000 0.667 CB 0.957 10 1.786 1.572 -0.058 0.160 0.556 0.222 CB 1.096 ? Z: 6 3.674 1.497 0.309 0.533 1.000 0.800 CB 0.812 Z: 6 2.551 1.310 0.126 0.433 0.800 0.400 N 1.036 Z: 6 11.343 1.692 0.579 0.780 1.000 1.000 CA 1.483 365 residues left after pruning, divided into chains as follows: A: 11 B: 7 C: 8 D: 6 E: 8 F: 12 G: 8 H: 6 I: 6 J: 7 K: 8 L: 10 M: 8 N: 28 O: 16 P: 12 Q: 10 R: 7 S: 6 T: 9 U: 10 V: 12 W: 11 X: 7 Y: 21 Z: 7 Z: 16 Z: 10 Z: 8 Z: 8 Z: 26 Z: 7 Z: 6 Z: 6 Z: 8 Z: 9 CC for partial structure against native data = 43.06 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.397, Connect. = 0.579 for dens.mod. cycle 1 = 0.300, Contrast = 0.481, Connect. = 0.630 for dens.mod. cycle 2 = 0.300, Contrast = 0.559, Connect. = 0.675 for dens.mod. cycle 3 = 0.300, Contrast = 0.566, Connect. = 0.683 for dens.mod. cycle 4 = 0.300, Contrast = 0.574, Connect. = 0.689 for dens.mod. cycle 5 = 0.300, Contrast = 0.574, Connect. = 0.692 for dens.mod. cycle 6 = 0.300, Contrast = 0.576, Connect. = 0.695 for dens.mod. cycle 7 = 0.300, Contrast = 0.577, Connect. = 0.696 for dens.mod. cycle 8 = 0.300, Contrast = 0.577, Connect. = 0.698 for dens.mod. cycle 9 = 0.300, Contrast = 0.578, Connect. = 0.699 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1925 peaks > 0.5 sigma used to seed fragment search Space for about 932 unique residues taking solvent into account 371 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 16.268 1.859 0.571 0.879 0.909 0.727 CB 1.340 B: 10 6.618 1.739 0.340 0.909 1.000 0.889 CB 0.672 C: 9 13.182 1.757 0.718 0.893 1.000 0.875 CB 1.108 10 residues pruned to eliminate duplicates D: 11 9.727 1.772 0.433 0.908 1.000 1.000 CB 0.860 11 residues pruned to eliminate duplicates E: 7 4.224 1.739 0.154 0.563 0.667 0.667 CB 1.212 F: 6 6.365 1.876 0.112 0.669 0.800 0.800 CB 1.460 G: 12 4.941 1.663 -0.072 0.352 0.909 0.455 CB 1.247 H: 8 6.972 1.564 0.336 0.878 1.000 1.000 O 0.915 I: 6 3.285 1.675 0.173 0.495 0.800 0.800 CB 0.939 J: 8 5.998 1.654 0.325 0.499 0.857 0.714 CB 1.208 K: 12 16.490 1.892 0.362 0.883 1.000 0.909 CB 1.395 12 residues pruned to eliminate duplicates L: 12 10.938 1.556 0.817 0.792 0.909 0.727 O 0.993 M: 13 11.336 1.611 0.887 0.881 0.917 0.667 CB 0.850 N: 17 5.196 1.725 0.243 0.382 0.750 0.500 CB 0.916 13 residues pruned to eliminate duplicates O: 7 6.232 1.710 0.682 0.612 0.833 0.667 CB 0.954 P: 6 3.729 1.622 0.269 0.420 0.800 0.400 CB 1.101 Q: 13 8.074 1.597 0.691 0.516 0.917 0.750 CB 0.926 R: 10 7.876 1.781 0.449 0.417 1.000 0.556 CB 1.110 S: 14 9.382 1.593 0.789 0.781 1.000 0.692 CB 0.713 T: 9 7.414 1.897 0.420 0.370 1.000 0.625 CB 1.119 9 residues pruned to eliminate duplicates U: 7 4.683 1.544 0.130 0.837 1.000 1.000 CB 0.820 V: 17 18.384 1.610 0.904 0.898 0.938 0.812 N 1.144 13 residues pruned to eliminate duplicates W: 9 6.843 1.669 0.701 0.865 1.000 0.750 CB 0.625 X: 12 10.269 1.707 0.457 0.738 0.909 0.545 N 1.106 12 residues pruned to eliminate duplicates Y: 14 11.203 1.646 0.645 0.852 0.923 0.692 CB 0.919 Z: 6 2.257 1.372 1.104 0.326 0.400 0.400 N 1.059 Z: 6 4.811 1.560 0.321 0.771 1.000 0.800 CB 0.821 Z: 8 5.727 1.469 0.227 0.817 1.000 0.714 CB 0.912 7 residues pruned to eliminate duplicates Z: 6 3.226 1.275 0.125 0.860 1.000 1.000 N 0.740 Z: 8 2.488 1.509 -0.099 0.494 0.714 0.714 CB 0.973 Z: 9 3.825 1.486 0.438 0.895 0.875 0.875 CB 0.518 12 residues pruned to eliminate duplicates Z: 13 9.392 1.565 0.633 0.886 0.917 0.750 CB 0.835 13 residues pruned to eliminate duplicates Z: 9 4.430 1.590 0.222 0.573 0.750 0.375 N 1.002 Z: 12 13.700 1.691 0.580 0.890 0.818 0.455 N 1.360 17 residues pruned to eliminate duplicates Z: 6 5.038 1.561 0.391 0.420 0.800 0.400 O 1.409 Z: 6 4.008 1.712 0.027 0.447 0.800 0.400 CB 1.345 Z: 12 11.458 1.681 1.014 0.919 1.000 0.545 CB 0.719 Z: 7 14.713 1.708 0.864 0.873 1.000 0.833 N 1.374 Z: 18 17.477 1.744 0.615 0.900 0.882 0.588 CB 1.218 18 residues pruned to eliminate duplicates Z: 13 13.356 1.785 0.369 0.813 0.917 0.583 CB 1.311 13 residues pruned to eliminate duplicates Z: 9 4.630 1.886 0.038 0.537 0.750 0.750 CB 1.076 Z: 10 3.011 1.497 0.544 0.223 0.778 0.444 N 0.772 Z: 13 14.559 1.799 0.368 0.906 1.000 0.833 CB 1.215 13 residues pruned to eliminate duplicates Z: 16 5.120 1.577 0.416 0.309 0.733 0.267 N 0.998 Z: 11 5.492 1.459 0.396 0.838 0.900 0.600 CB 0.708 Z: 6 3.039 1.484 0.070 0.702 0.800 0.600 CB 0.889 Z: 9 2.616 1.646 0.634 0.842 0.750 0.750 CB 0.342 9 residues pruned to eliminate duplicates Z: 6 3.758 1.626 0.135 0.401 1.000 0.800 CB 1.010 12 residues pruned to eliminate duplicates Z: 14 7.117 1.554 0.381 0.435 0.846 0.462 CB 1.162 6 residues pruned to eliminate duplicates Z: 6 3.448 1.564 0.033 0.469 1.000 0.400 N 0.985 Z: 9 10.364 1.617 0.817 0.851 1.000 0.625 CB 0.924 9 residues pruned to eliminate duplicates Z: 11 12.327 1.656 0.974 0.888 0.900 0.500 CB 0.955 11 residues pruned to eliminate duplicates Z: 7 4.266 1.438 0.515 0.470 1.000 0.500 CB 0.824 Z: 9 2.390 1.431 0.222 0.225 0.750 0.250 CB 0.888 Z: 9 6.759 1.691 0.355 0.569 0.875 0.875 CB 1.115 6 residues pruned to eliminate duplicates Z: 12 12.314 1.703 0.447 0.866 0.909 0.545 N 1.214 12 residues pruned to eliminate duplicates Z: 8 4.450 1.749 0.256 0.890 1.000 1.000 CB 0.551 Z: 14 12.008 1.704 0.683 0.570 0.923 0.692 CB 1.176 9 residues pruned to eliminate duplicates Z: 7 4.812 1.540 0.077 0.575 1.000 0.500 CB 1.102 Z: 9 5.232 1.457 0.437 0.611 0.750 0.750 CB 1.061 Z: 19 7.903 1.563 0.319 0.583 0.944 0.778 CB 0.884 14 residues pruned to eliminate duplicates Z: 7 3.272 1.470 0.594 0.327 0.667 0.333 CB 1.034 Z: 7 7.313 1.645 0.860 0.846 1.000 0.833 CB 0.725 7 residues pruned to eliminate duplicates Z: 10 4.400 1.450 0.526 0.388 0.778 0.556 N 0.959 Z: 6 6.186 1.598 0.644 0.834 1.000 0.800 CB 0.790 6 residues pruned to eliminate duplicates Z: 7 3.760 1.598 0.267 0.452 0.833 0.833 CB 0.956 7 residues pruned to eliminate duplicates Z: 6 3.669 1.338 0.538 0.463 0.800 0.600 C 1.035 Z: 7 4.342 1.462 0.550 0.868 1.000 1.000 CB 0.572 Z: 18 14.168 1.703 0.584 0.874 0.941 0.706 CB 0.985 16 residues pruned to eliminate duplicates Z: 7 7.989 1.681 0.627 0.781 1.000 0.500 CB 0.930 7 residues pruned to eliminate duplicates Z: 6 6.210 1.668 0.392 0.798 1.000 0.600 CB 0.922 6 residues pruned to eliminate duplicates Z: 7 3.968 1.569 0.210 0.605 0.833 0.667 CB 0.926 6 residues pruned to eliminate duplicates Z: 8 2.552 1.352 0.369 0.295 0.714 0.429 CB 0.919 Z: 13 3.936 1.428 0.277 0.427 0.833 0.500 CB 0.807 Z: 10 5.422 1.693 0.332 0.397 0.667 0.556 CB 1.339 Z: 7 3.817 1.548 0.291 0.557 0.833 0.500 CB 0.885 Z: 6 2.191 1.403 0.275 0.382 0.800 0.400 CB 0.776 Z: 8 7.856 1.549 0.540 0.856 1.000 0.714 CB 0.918 Z: 13 4.709 1.545 0.484 0.598 0.833 0.750 CB 0.648 13 residues pruned to eliminate duplicates Z: 7 4.706 1.748 -0.086 0.536 1.000 0.500 CB 1.161 Z: 6 2.862 1.274 0.466 0.296 0.800 0.400 CB 1.076 Z: 6 8.000 1.812 0.461 0.713 1.000 0.600 CB 1.114 8 residues pruned to eliminate duplicates 6 1.046 1.369 0.169 0.331 0.600 0.200 CB 0.587 ? Z: 10 7.005 1.673 0.588 0.540 0.778 0.556 CB 1.086 7 residues pruned to eliminate duplicates Z: 11 8.248 1.458 0.570 0.843 0.700 0.600 N 1.213 9 residues pruned to eliminate duplicates Z: 6 3.834 1.546 0.360 0.606 0.800 0.600 CB 0.921 Z: 8 3.105 1.318 0.100 0.467 1.000 0.571 CB 0.837 Z: 9 3.609 1.577 0.316 0.263 0.625 0.250 CB 1.290 6 1.220 1.107 0.492 0.476 0.600 0.600 CB 0.564 ? Z: 19 15.811 1.639 0.439 0.837 0.944 0.667 CB 1.251 19 residues pruned to eliminate duplicates Z: 8 4.050 1.475 0.080 0.591 0.857 0.429 N 1.027 Z: 17 5.866 1.492 0.364 0.426 0.812 0.438 CB 0.958 8 residues pruned to eliminate duplicates Z: 14 4.364 1.383 0.230 0.505 1.000 0.462 N 0.708 7 residues pruned to eliminate duplicates Z: 6 6.980 1.597 0.829 0.632 1.000 0.600 CB 0.944 6 residues pruned to eliminate duplicates Z: 8 2.420 1.607 0.218 0.353 0.571 0.286 CB 0.959 Z: 6 2.282 1.524 -0.057 0.142 0.800 0.400 O 1.383 Z: 7 7.553 1.574 0.841 0.806 0.833 0.667 CB 0.978 Z: 15 8.944 1.768 0.251 0.574 1.000 0.571 CB 1.006 15 residues pruned to eliminate duplicates 8 1.431 1.189 0.443 0.245 0.571 0.286 N 0.741 ? Z: 6 5.809 1.510 0.623 0.811 1.000 0.600 CB 0.809 Z: 8 3.806 1.244 0.633 0.464 1.000 0.571 CB 0.734 Z: 13 5.007 1.579 0.181 0.478 0.833 0.417 CB 0.951 6 residues pruned to eliminate duplicates Z: 10 5.013 1.435 0.312 0.396 0.778 0.556 N 1.273 Z: 6 3.470 1.545 -0.094 0.569 0.800 0.600 CB 1.296 6 residues pruned to eliminate duplicates 6 1.964 1.370 0.148 0.316 0.800 0.600 CB 0.856 ? Z: 7 8.381 1.732 0.529 0.870 1.000 0.833 CB 0.943 8 residues pruned to eliminate duplicates Z: 12 4.633 1.544 0.178 0.531 0.818 0.455 CB 0.910 5 residues pruned to eliminate duplicates Z: 7 7.137 1.583 0.301 0.875 1.000 0.833 N 1.028 7 residues pruned to eliminate duplicates Z: 17 6.011 1.549 0.454 0.393 0.688 0.500 CB 1.087 19 residues pruned to eliminate duplicates Z: 11 5.310 1.472 0.479 0.285 0.800 0.500 CB 1.228 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 7.076 1.670 0.562 0.431 0.800 0.400 CB 1.151 11 residues pruned to eliminate duplicates Z: 9 8.577 1.827 0.398 0.766 0.750 0.750 CB 1.251 9 residues pruned to eliminate duplicates Z: 10 10.193 1.730 0.667 0.837 0.889 0.667 CB 0.991 10 residues pruned to eliminate duplicates Z: 9 10.915 1.827 0.625 0.771 0.875 0.875 CB 1.169 9 residues pruned to eliminate duplicates Z: 11 9.522 1.689 0.505 0.611 0.900 0.700 CB 1.185 11 residues pruned to eliminate duplicates Z: 10 11.255 1.729 0.853 0.830 0.889 0.778 CB 0.990 10 residues pruned to eliminate duplicates Z: 11 14.393 1.758 0.830 0.855 1.000 0.800 CB 1.044 9 residues pruned to eliminate duplicates Z: 12 13.143 1.741 0.542 0.875 1.000 0.909 CB 1.073 11 residues pruned to eliminate duplicates Z: 13 13.904 1.709 0.553 0.848 1.000 0.917 CB 1.122 12 residues pruned to eliminate duplicates Z: 10 12.787 1.555 0.709 0.811 1.000 0.667 CB 1.223 11 residues pruned to eliminate duplicates Z: 11 13.699 1.517 0.737 0.825 1.000 0.700 CB 1.241 10 residues pruned to eliminate duplicates Z: 10 10.196 1.504 0.528 0.845 1.000 0.889 CB 1.099 10 residues pruned to eliminate duplicates Z: 26 10.948 1.612 0.426 0.486 0.880 0.520 CB 1.098 24 residues pruned to eliminate duplicates Z: 6 9.777 1.844 0.566 0.757 1.000 0.800 CB 1.205 10 residues pruned to eliminate duplicates Z: 11 8.059 1.573 0.635 0.715 0.800 0.500 O 1.019 8 residues pruned to eliminate duplicates Z: 10 8.906 1.589 0.666 0.740 0.778 0.556 N 1.163 9 residues pruned to eliminate duplicates Z: 9 8.343 1.619 0.524 0.767 1.000 0.875 CB 0.943 7 residues pruned to eliminate duplicates Z: 7 6.911 1.741 0.718 0.676 0.667 0.333 CB 1.204 7 residues pruned to eliminate duplicates Z: 12 5.197 1.583 0.526 0.290 0.636 0.273 O 1.290 Z: 8 11.100 1.660 0.616 0.834 1.000 0.714 CB 1.172 12 residues pruned to eliminate duplicates Z: 8 11.642 1.647 0.713 0.811 1.000 0.571 CB 1.189 8 residues pruned to eliminate duplicates Z: 8 9.909 1.640 0.540 0.808 1.000 0.571 CB 1.134 8 residues pruned to eliminate duplicates Z: 12 13.963 1.860 0.389 0.809 0.909 0.818 CB 1.370 12 residues pruned to eliminate duplicates Z: 11 15.419 1.870 0.470 0.896 1.000 0.700 CB 1.271 11 residues pruned to eliminate duplicates Z: 12 17.348 1.874 0.524 0.853 1.000 0.727 CB 1.353 12 residues pruned to eliminate duplicates Z: 12 16.845 1.877 0.512 0.874 1.000 0.636 CB 1.302 12 residues pruned to eliminate duplicates Z: 13 20.746 1.824 0.673 0.845 1.000 0.667 CB 1.459 13 residues pruned to eliminate duplicates Z: 14 19.487 1.787 0.534 0.870 1.000 0.692 CB 1.439 14 residues pruned to eliminate duplicates Z: 29 13.136 1.631 0.444 0.594 0.857 0.429 CB 1.124 22 residues pruned to eliminate duplicates Z: 12 18.464 1.883 0.641 0.872 1.000 0.727 CB 1.313 12 residues pruned to eliminate duplicates Z: 13 18.237 1.823 0.625 0.806 1.000 0.750 CB 1.360 13 residues pruned to eliminate duplicates Z: 13 17.087 1.810 0.559 0.900 1.000 0.833 CB 1.248 13 residues pruned to eliminate duplicates Z: 6 4.787 1.706 0.902 0.454 0.600 0.200 O 1.153 Z: 8 6.439 1.724 0.704 0.614 0.714 0.714 CB 1.041 14 residues pruned to eliminate duplicates Z: 17 5.280 1.566 0.509 0.357 0.812 0.188 CB 0.802 17 residues pruned to eliminate duplicates Z: 7 2.716 1.344 -0.006 0.530 0.833 0.500 CB 0.966 Z: 7 6.110 1.652 0.493 0.829 1.000 0.833 CB 0.761 11 residues pruned to eliminate duplicates Z: 7 2.818 1.193 0.194 0.438 1.000 0.667 CB 0.861 7 residues pruned to eliminate duplicates Z: 9 6.170 1.595 0.321 0.459 0.875 0.625 CB 1.234 6 residues pruned to eliminate duplicates Z: 13 10.752 1.693 0.551 0.788 0.917 0.750 O 1.002 13 residues pruned to eliminate duplicates Z: 15 14.773 1.759 0.533 0.911 0.929 0.786 O 1.118 15 residues pruned to eliminate duplicates Z: 9 4.777 1.719 0.419 0.513 0.500 0.250 N 1.366 15 residues pruned to eliminate duplicates Z: 22 19.864 1.731 0.600 0.898 0.905 0.714 O 1.237 22 residues pruned to eliminate duplicates Z: 14 5.746 1.586 0.639 0.429 0.615 0.231 N 1.072 14 residues pruned to eliminate duplicates Z: 6 3.432 1.515 0.848 0.291 0.600 0.400 O 1.155 Z: 16 17.999 1.683 0.568 0.886 0.933 0.533 O 1.361 22 residues pruned to eliminate duplicates Z: 15 10.161 1.697 0.330 0.718 0.786 0.571 O 1.257 15 residues pruned to eliminate duplicates Z: 12 8.932 1.611 0.410 0.788 0.727 0.545 N 1.266 12 residues pruned to eliminate duplicates Z: 13 8.819 1.682 0.553 0.759 0.833 0.500 N 0.929 13 residues pruned to eliminate duplicates Z: 21 13.275 1.595 0.641 0.588 0.950 0.500 N 1.097 21 residues pruned to eliminate duplicates Z: 10 9.564 1.785 0.533 0.748 0.889 0.778 CB 1.050 10 residues pruned to eliminate duplicates Z: 20 15.657 1.684 0.534 0.767 0.895 0.579 N 1.226 20 residues pruned to eliminate duplicates Z: 22 18.392 1.751 0.570 0.780 0.857 0.762 N 1.331 22 residues pruned to eliminate duplicates Z: 15 14.647 1.726 0.427 0.913 0.929 0.714 CB 1.212 15 residues pruned to eliminate duplicates Z: 25 22.870 1.734 0.554 0.863 1.000 0.833 CB 1.271 26 residues pruned to eliminate duplicates Z: 13 15.992 1.778 0.574 0.928 1.000 0.917 CB 1.154 13 residues pruned to eliminate duplicates Z: 17 16.854 1.726 0.722 0.761 0.938 0.750 CB 1.200 17 residues pruned to eliminate duplicates Z: 20 17.455 1.702 0.696 0.906 0.842 0.737 CB 1.172 20 residues pruned to eliminate duplicates Z: 15 13.930 1.717 0.543 0.834 0.857 0.571 CB 1.230 15 residues pruned to eliminate duplicates Z: 15 15.530 1.660 0.649 0.785 1.000 0.429 CB 1.180 15 residues pruned to eliminate duplicates Z: 17 13.721 1.636 0.600 0.776 0.938 0.500 CB 1.095 17 residues pruned to eliminate duplicates Z: 9 8.251 1.979 0.363 0.383 1.000 0.625 CB 1.225 9 residues pruned to eliminate duplicates Z: 17 10.589 1.727 0.354 0.590 0.938 0.500 CB 1.108 14 residues pruned to eliminate duplicates Z: 6 7.377 1.795 0.653 0.391 1.000 0.600 CB 1.247 6 residues pruned to eliminate duplicates Z: 9 7.685 1.909 0.463 0.337 1.000 0.875 CB 1.162 10 residues pruned to eliminate duplicates Z: 11 9.562 1.579 0.463 0.676 1.000 0.700 CB 1.113 13 residues pruned to eliminate duplicates Z: 11 7.188 1.548 0.405 0.601 0.800 0.500 CB 1.186 11 residues pruned to eliminate duplicates Z: 14 10.589 1.813 0.310 0.611 1.000 0.538 CB 1.113 14 residues pruned to eliminate duplicates Z: 13 12.940 1.866 0.416 0.620 1.000 0.750 CB 1.262 13 residues pruned to eliminate duplicates Z: 9 5.464 1.474 0.332 0.830 0.875 0.750 CB 0.845 9 residues pruned to eliminate duplicates Z: 16 9.847 1.701 0.404 0.561 0.933 0.600 CB 1.075 16 residues pruned to eliminate duplicates Z: 14 10.232 1.829 0.391 0.590 0.923 0.615 CB 1.109 14 residues pruned to eliminate duplicates Z: 15 10.233 1.756 0.483 0.626 0.929 0.714 CB 1.004 14 residues pruned to eliminate duplicates Z: 7 5.225 1.559 0.567 0.661 0.833 0.500 CB 0.902 7 residues pruned to eliminate duplicates Z: 6 2.210 1.523 0.317 0.374 0.800 0.200 CB 0.705 Z: 6 5.634 1.720 0.514 0.727 1.000 0.200 CB 0.789 13 residues pruned to eliminate duplicates Z: 14 11.321 1.660 0.731 0.863 1.000 0.769 CB 0.801 14 residues pruned to eliminate duplicates Z: 12 10.475 1.651 0.786 0.881 1.000 0.636 CB 0.776 12 residues pruned to eliminate duplicates Z: 17 9.918 1.629 0.719 0.732 0.875 0.688 CB 0.822 17 residues pruned to eliminate duplicates Z: 14 10.948 1.678 0.530 0.786 0.923 0.692 CB 0.996 14 residues pruned to eliminate duplicates Z: 13 10.398 1.616 0.483 0.856 0.917 0.750 CB 1.008 10 residues pruned to eliminate duplicates Z: 11 10.363 1.691 0.790 0.819 1.000 0.700 CB 0.821 11 residues pruned to eliminate duplicates Z: 11 10.451 1.708 0.801 0.776 1.000 0.300 CB 0.842 11 residues pruned to eliminate duplicates Z: 14 10.130 1.596 0.844 0.591 1.000 0.538 CB 0.875 14 residues pruned to eliminate duplicates Z: 12 5.690 1.648 0.185 0.510 0.909 0.455 CB 0.957 10 residues pruned to eliminate duplicates Z: 6 4.379 1.537 0.403 0.347 1.000 0.600 N 1.072 6 residues pruned to eliminate duplicates Z: 9 6.865 1.684 0.298 0.559 1.000 0.500 CB 1.049 9 residues pruned to eliminate duplicates Z: 6 4.806 1.750 0.225 0.497 0.800 0.400 CB 1.257 6 residues pruned to eliminate duplicates Z: 8 6.900 1.819 0.166 0.632 1.000 0.429 CB 1.086 8 residues pruned to eliminate duplicates Z: 8 4.633 1.712 0.353 0.458 0.857 0.429 CB 0.920 8 residues pruned to eliminate duplicates Z: 9 6.798 1.633 0.614 0.643 0.875 0.500 CB 0.912 9 residues pruned to eliminate duplicates Z: 10 9.992 1.583 0.524 0.754 1.000 0.333 CB 1.101 7 residues pruned to eliminate duplicates Z: 8 8.210 1.508 0.627 0.814 1.000 0.714 CB 0.963 8 residues pruned to eliminate duplicates Z: 15 7.450 1.525 0.393 0.468 0.857 0.500 N 1.130 15 residues pruned to eliminate duplicates Z: 6 4.045 1.590 0.422 0.704 0.800 0.800 CB 0.830 6 residues pruned to eliminate duplicates Z: 16 7.838 1.737 0.339 0.449 0.800 0.467 CB 1.146 14 residues pruned to eliminate duplicates Z: 7 4.706 1.684 0.300 0.394 0.833 0.000 O 1.178 7 residues pruned to eliminate duplicates Z: 8 5.319 1.721 0.331 0.363 0.857 0.571 CB 1.186 8 residues pruned to eliminate duplicates Z: 8 6.503 1.770 0.300 0.409 1.000 0.714 CB 1.175 8 residues pruned to eliminate duplicates Z: 9 4.136 1.663 0.177 0.252 0.875 0.500 CB 1.135 9 residues pruned to eliminate duplicates Z: 7 7.818 1.622 0.409 0.734 1.000 0.500 N 1.132 6 residues pruned to eliminate duplicates Z: 13 13.125 1.540 1.078 0.824 0.917 0.833 CB 0.975 8 residues pruned to eliminate duplicates Z: 13 13.752 1.623 0.563 0.928 1.000 0.917 CB 1.095 13 residues pruned to eliminate duplicates Z: 12 13.658 1.615 0.682 0.878 1.000 0.727 CB 1.100 12 residues pruned to eliminate duplicates Z: 11 5.465 1.505 0.637 0.681 0.700 0.400 CB 0.849 11 residues pruned to eliminate duplicates Z: 12 8.248 1.615 0.435 0.678 0.818 0.727 CB 1.113 12 residues pruned to eliminate duplicates Z: 13 9.797 1.601 0.452 0.781 0.917 0.667 CB 1.036 13 residues pruned to eliminate duplicates Z: 12 8.206 1.644 0.463 0.753 0.818 0.636 CB 1.003 12 residues pruned to eliminate duplicates Z: 11 5.538 1.533 0.304 0.587 0.900 0.300 CB 0.895 11 residues pruned to eliminate duplicates Z: 6 3.130 1.407 0.852 0.496 0.800 0.400 CB 0.674 5 residues pruned to eliminate duplicates Z: 9 7.928 1.725 0.097 0.674 1.000 0.750 CB 1.262 9 residues pruned to eliminate duplicates Z: 13 7.163 1.717 0.304 0.532 0.917 0.500 CB 0.976 13 residues pruned to eliminate duplicates Z: 13 7.268 1.659 0.164 0.499 1.000 0.583 CB 1.087 13 residues pruned to eliminate duplicates Z: 12 6.010 1.727 0.015 0.513 1.000 0.545 CB 1.020 12 residues pruned to eliminate duplicates Z: 15 9.252 1.683 0.293 0.501 1.000 0.643 CB 1.135 18 residues pruned to eliminate duplicates Z: 6 6.147 1.596 0.270 0.837 1.000 1.000 CB 1.014 6 residues pruned to eliminate duplicates Z: 15 7.768 1.698 0.174 0.476 1.000 0.571 CB 1.067 15 residues pruned to eliminate duplicates Z: 7 2.611 1.601 0.134 0.296 0.667 0.333 N 1.106 Z: 6 5.207 1.229 0.912 0.850 1.000 0.800 CB 0.734 Z: 8 3.590 1.278 0.796 0.609 0.714 0.429 CB 0.746 6 residues pruned to eliminate duplicates Z: 6 2.858 1.169 0.511 0.519 1.000 0.600 CB 0.710 6 residues pruned to eliminate duplicates Z: 11 4.418 1.594 0.176 0.321 0.800 0.600 CB 1.134 11 residues pruned to eliminate duplicates Z: 16 4.236 1.485 0.198 0.428 0.667 0.333 CB 0.994 16 residues pruned to eliminate duplicates Z: 10 3.296 1.558 0.091 0.296 0.778 0.111 CB 1.045 10 residues pruned to eliminate duplicates Z: 22 8.923 1.667 0.445 0.342 0.905 0.381 CB 1.061 22 residues pruned to eliminate duplicates Z: 20 7.194 1.648 0.230 0.386 0.737 0.579 N 1.247 20 residues pruned to eliminate duplicates Z: 16 8.830 1.593 0.234 0.591 0.933 0.533 O 1.139 16 residues pruned to eliminate duplicates Z: 11 4.778 1.675 0.111 0.404 0.800 0.400 N 1.122 11 residues pruned to eliminate duplicates Z: 8 3.509 1.668 0.327 0.346 0.714 0.429 N 0.992 8 residues pruned to eliminate duplicates Z: 8 6.149 1.688 0.247 0.637 0.857 0.857 CB 1.133 8 residues pruned to eliminate duplicates Z: 8 4.080 1.628 0.178 0.694 0.857 0.714 CB 0.786 8 residues pruned to eliminate duplicates Z: 8 4.779 1.597 0.045 0.622 0.857 0.714 CB 1.126 8 residues pruned to eliminate duplicates Z: 8 5.889 1.700 0.318 0.614 0.857 0.714 N 1.040 8 residues pruned to eliminate duplicates Z: 8 4.207 1.661 0.147 0.487 0.857 0.714 CB 0.986 8 residues pruned to eliminate duplicates Z: 7 3.994 1.719 -0.033 0.522 0.833 0.667 CB 1.151 7 residues pruned to eliminate duplicates Z: 8 5.143 1.542 0.383 0.581 0.714 0.714 CB 1.181 8 residues pruned to eliminate duplicates Z: 6 2.611 1.399 0.808 0.401 1.000 0.600 CB 0.513 6 residues pruned to eliminate duplicates Z: 21 14.781 1.724 0.322 0.930 0.950 0.900 CB 1.068 21 residues pruned to eliminate duplicates Z: 15 11.221 1.724 0.497 0.681 0.929 0.571 CB 1.059 15 residues pruned to eliminate duplicates Z: 9 9.035 1.741 0.862 0.678 0.750 0.500 CB 1.116 9 residues pruned to eliminate duplicates Z: 8 7.053 1.704 0.566 0.610 0.857 0.714 CB 1.050 8 residues pruned to eliminate duplicates Z: 13 8.137 1.522 0.324 0.715 0.833 0.583 N 1.150 13 residues pruned to eliminate duplicates Z: 9 9.360 1.785 0.535 0.768 0.750 0.750 CB 1.271 9 residues pruned to eliminate duplicates Z: 13 8.788 1.652 0.511 0.720 0.750 0.667 CB 1.111 13 residues pruned to eliminate duplicates Z: 12 8.989 1.592 0.669 0.718 0.727 0.727 O 1.151 12 residues pruned to eliminate duplicates Z: 15 12.933 1.729 0.469 0.926 1.000 0.857 CB 0.954 15 residues pruned to eliminate duplicates Z: 15 7.591 1.689 0.346 0.606 0.929 0.714 CB 0.869 15 residues pruned to eliminate duplicates Z: 9 5.575 1.652 0.214 0.735 1.000 0.750 CB 0.795 9 residues pruned to eliminate duplicates Z: 20 8.373 1.659 0.606 0.740 0.737 0.421 CB 0.789 20 residues pruned to eliminate duplicates Z: 16 10.731 1.727 0.374 0.765 1.000 0.800 CB 0.923 16 residues pruned to eliminate duplicates Z: 26 11.342 1.646 0.501 0.631 0.880 0.640 CB 0.922 26 residues pruned to eliminate duplicates Z: 10 10.102 1.841 0.498 0.895 1.000 0.889 CB 0.876 10 residues pruned to eliminate duplicates Z: 12 12.585 1.814 0.517 0.906 1.000 1.000 CB 0.980 12 residues pruned to eliminate duplicates Z: 13 11.359 1.771 0.448 0.921 1.000 1.000 CB 0.900 13 residues pruned to eliminate duplicates Z: 11 9.575 1.746 0.594 0.793 1.000 0.700 CB 0.841 11 residues pruned to eliminate duplicates Z: 8 4.047 1.413 0.333 0.472 0.857 0.571 CB 0.974 3 residues pruned to eliminate duplicates Z: 11 9.644 1.676 0.879 0.878 0.800 0.600 CB 0.879 11 residues pruned to eliminate duplicates Z: 9 6.015 1.629 1.027 0.772 0.750 0.500 CB 0.675 9 residues pruned to eliminate duplicates Z: 9 2.995 1.429 0.817 0.528 0.625 0.625 CB 0.634 9 residues pruned to eliminate duplicates Z: 14 8.739 1.589 0.668 0.654 0.846 0.462 CB 0.937 14 residues pruned to eliminate duplicates Z: 7 4.948 1.541 0.598 0.563 0.833 0.667 CB 0.926 9 residues pruned to eliminate duplicates 326 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 6 D: 19 E: 6 F: 6 G: 8 H: 28 I: 8 J: 27 K: 9 L: 27 M: 15 N: 16 O: 12 P: 21 Q: 21 R: 14 S: 16 T: 7 U: 7 V: 30 W: 7 CC for partial structure against native data = 43.94 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.452, Connect. = 0.580 for dens.mod. cycle 1 = 0.300, Contrast = 0.528, Connect. = 0.622 for dens.mod. cycle 2 = 0.300, Contrast = 0.604, Connect. = 0.669 for dens.mod. cycle 3 = 0.300, Contrast = 0.609, Connect. = 0.676 for dens.mod. cycle 4 = 0.300, Contrast = 0.612, Connect. = 0.684 for dens.mod. cycle 5 = 0.300, Contrast = 0.610, Connect. = 0.687 for dens.mod. cycle 6 = 0.300, Contrast = 0.609, Connect. = 0.690 for dens.mod. cycle 7 = 0.300, Contrast = 0.608, Connect. = 0.691 for dens.mod. cycle 8 = 0.300, Contrast = 0.606, Connect. = 0.694 for dens.mod. cycle 9 = 0.300, Contrast = 0.605, Connect. = 0.695 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1952 peaks > 0.5 sigma used to seed fragment search Space for about 932 unique residues taking solvent into account 347 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.488 1.723 0.212 0.499 0.800 0.400 CB 1.202 B: 14 10.094 1.840 0.164 0.908 0.923 0.923 CB 1.006 C: 10 10.282 1.862 0.511 0.915 1.000 1.000 CB 0.861 D: 9 6.077 1.880 0.128 0.885 1.000 0.875 CB 0.731 E: 8 6.636 1.890 0.205 0.860 1.000 1.000 CB 0.810 8 residues pruned to eliminate duplicates F: 9 9.823 1.658 0.849 0.349 1.000 0.375 N 1.334 G: 13 10.966 1.877 0.509 0.912 1.000 1.000 CB 0.792 10 residues pruned to eliminate duplicates H: 13 14.926 1.873 0.203 0.891 1.000 1.000 CB 1.375 14 residues pruned to eliminate duplicates I: 8 3.376 1.474 0.235 0.371 0.857 0.286 CB 0.939 J: 12 11.465 1.615 0.517 0.784 0.909 0.545 O 1.209 K: 11 11.003 1.854 0.650 0.446 0.900 0.600 N 1.335 6 residues pruned to eliminate duplicates L: 6 3.468 1.830 0.020 0.462 0.800 0.600 CB 1.079 M: 9 8.737 1.738 0.862 0.885 0.875 0.875 CB 0.787 N: 11 7.981 1.773 0.437 0.819 1.000 0.600 CB 0.751 9 residues pruned to eliminate duplicates O: 14 17.054 1.814 0.548 0.923 0.923 0.923 CB 1.282 P: 12 12.589 1.909 0.510 0.504 0.909 0.364 N 1.443 11 residues pruned to eliminate duplicates Q: 11 4.043 1.705 0.015 0.514 0.900 0.600 CB 0.810 R: 15 14.155 1.758 0.505 0.930 1.000 0.714 CB 1.000 12 residues pruned to eliminate duplicates S: 11 9.367 1.547 0.494 0.761 1.000 0.500 CB 1.016 11 residues pruned to eliminate duplicates T: 6 3.549 1.550 0.135 0.523 0.800 0.600 N 1.102 U: 15 7.497 1.588 0.653 0.875 0.786 0.500 CB 0.707 V: 13 10.422 1.797 0.257 0.868 1.000 0.917 CB 0.974 13 residues pruned to eliminate duplicates W: 10 4.542 1.606 0.044 0.384 0.889 0.667 O 1.149 X: 6 2.882 1.520 0.600 0.482 0.800 0.600 CB 0.675 Y: 12 12.652 1.855 0.567 0.539 0.909 0.545 N 1.389 12 residues pruned to eliminate duplicates Z: 12 9.382 1.709 0.272 0.787 0.909 0.909 CB 1.112 12 residues pruned to eliminate duplicates Z: 8 2.608 1.433 0.353 0.258 0.857 0.286 CB 0.783 8 residues pruned to eliminate duplicates Z: 8 6.659 1.831 0.247 0.597 1.000 0.571 CB 1.005 11 residues pruned to eliminate duplicates Z: 9 3.200 1.396 0.405 0.461 0.625 0.250 N 0.960 Z: 8 8.255 1.530 0.776 0.789 1.000 0.857 O 0.891 8 residues pruned to eliminate duplicates 9 1.791 1.270 0.344 0.187 0.625 0.625 O 0.864 ? Z: 11 7.774 1.602 0.267 0.750 0.900 0.800 CB 1.077 11 residues pruned to eliminate duplicates Z: 16 16.961 1.737 0.525 0.881 1.000 0.867 CB 1.197 15 residues pruned to eliminate duplicates Z: 6 4.165 1.570 0.312 0.441 0.800 0.600 CB 1.202 Z: 6 2.070 1.603 0.394 0.306 0.600 0.400 CB 0.856 6 residues pruned to eliminate duplicates Z: 11 7.169 1.609 0.407 0.907 1.000 1.000 CB 0.712 Z: 13 17.201 1.823 0.494 0.859 1.000 0.833 O 1.341 13 residues pruned to eliminate duplicates Z: 7 6.876 1.510 0.448 0.824 0.833 0.833 CB 1.165 Z: 7 3.201 1.499 0.374 0.303 0.667 0.333 CB 1.185 Z: 7 9.644 1.753 1.172 0.736 0.833 0.667 CB 1.004 9 residues pruned to eliminate duplicates Z: 6 5.186 1.668 0.399 0.875 1.000 1.000 CB 0.723 Z: 10 5.723 1.747 0.852 0.487 0.667 0.667 CB 0.895 10 residues pruned to eliminate duplicates Z: 8 5.152 1.621 0.059 0.399 1.000 0.714 CB 1.262 8 residues pruned to eliminate duplicates Z: 7 3.937 1.454 0.883 0.408 0.833 0.500 CB 0.776 Z: 8 5.715 1.566 0.437 0.862 0.857 0.857 CB 0.822 Z: 7 3.195 1.510 0.591 0.450 0.667 0.500 CB 0.857 Z: 6 2.027 1.512 0.760 0.387 0.400 0.400 CB 0.960 Z: 7 5.230 1.579 0.182 0.434 1.000 0.667 CA 1.225 8 residues pruned to eliminate duplicates Z: 10 4.210 1.478 0.316 0.378 0.778 0.556 CB 1.057 10 residues pruned to eliminate duplicates Z: 13 5.801 1.729 0.100 0.810 0.917 0.750 CB 0.733 14 residues pruned to eliminate duplicates Z: 10 6.037 1.681 0.193 0.534 0.778 0.333 N 1.248 Z: 8 8.680 1.909 0.490 0.805 0.857 0.571 CB 1.031 9 residues pruned to eliminate duplicates Z: 10 2.307 1.392 0.084 0.374 0.889 0.222 N 0.656 Z: 6 4.774 1.915 0.524 0.162 0.800 0.200 CB 1.382 Z: 7 4.455 1.568 -0.212 0.703 1.000 0.667 CB 1.223 Z: 6 6.407 1.563 0.143 0.711 1.000 0.800 O 1.324 Z: 9 10.387 1.579 0.606 0.822 1.000 0.875 N 1.096 7 residues pruned to eliminate duplicates Z: 12 10.938 1.784 0.503 0.853 1.000 0.818 CB 0.909 Z: 13 8.052 1.686 0.518 0.466 0.833 0.500 CB 1.128 13 residues pruned to eliminate duplicates Z: 16 8.951 1.565 0.379 0.504 0.933 0.533 N 1.142 13 residues pruned to eliminate duplicates Z: 7 5.727 1.508 0.354 0.671 0.833 0.833 O 1.173 Z: 6 3.875 1.734 0.026 0.680 0.800 0.800 CB 1.031 Z: 15 13.198 1.794 0.371 0.918 1.000 0.857 CB 1.012 15 residues pruned to eliminate duplicates 9 1.393 1.547 0.086 0.107 0.625 0.375 CB 0.773 ? Z: 9 4.106 1.650 0.755 0.407 0.875 0.750 CB 0.632 Z: 12 4.462 1.413 0.635 0.237 0.727 0.455 C 1.086 8 1.521 1.610 0.527 0.389 0.714 0.429 CB 0.369 ? Z: 7 4.391 1.359 0.276 0.671 0.833 0.500 CB 1.059 Z: 6 3.433 1.658 0.164 0.647 1.000 0.600 CB 0.693 6 1.433 1.470 -0.124 0.345 0.600 0.400 N 0.981 ? Z: 14 16.867 1.807 0.517 0.913 1.000 0.846 CB 1.208 13 residues pruned to eliminate duplicates Z: 8 3.531 1.849 0.358 0.289 0.714 0.429 CB 0.943 7 1.878 1.565 0.378 0.326 0.667 0.167 N 0.646 ? Z: 9 9.811 1.707 0.749 0.696 0.875 0.750 CB 1.110 7 residues pruned to eliminate duplicates Z: 7 4.024 1.654 -0.004 0.428 1.000 0.333 CB 1.075 7 residues pruned to eliminate duplicates Z: 12 5.238 1.608 0.030 0.527 0.909 0.455 CB 1.020 8 residues pruned to eliminate duplicates Z: 8 9.839 1.674 0.489 0.890 1.000 0.857 N 1.073 8 residues pruned to eliminate duplicates Z: 6 3.396 1.369 0.549 0.495 0.800 0.600 N 0.899 Z: 7 4.183 1.816 0.046 0.553 0.833 0.667 CB 1.024 7 residues pruned to eliminate duplicates 6 1.339 1.297 0.114 0.298 0.600 0.400 CB 0.866 ? Z: 8 2.416 1.342 0.243 0.258 0.714 0.571 N 1.012 7 residues pruned to eliminate duplicates Z: 12 6.716 1.635 0.328 0.320 0.909 0.545 CB 1.250 10 residues pruned to eliminate duplicates Z: 6 2.808 1.489 0.379 0.553 0.600 0.400 CB 0.968 Z: 7 4.639 1.652 0.046 0.563 0.833 0.667 CB 1.237 Z: 9 2.669 1.470 0.554 0.327 0.750 0.250 N 0.666 7 residues pruned to eliminate duplicates Z: 6 6.207 1.642 0.441 0.615 0.800 0.400 CB 1.315 Z: 12 6.399 1.655 0.601 0.854 0.909 0.455 CB 0.592 11 residues pruned to eliminate duplicates Z: 7 2.559 1.373 0.330 0.544 1.000 1.000 CB 0.548 Z: 15 4.307 1.551 0.942 0.308 0.571 0.500 CB 0.828 Z: 7 2.433 1.417 0.203 0.210 0.833 0.500 O 0.985 Z: 6 2.882 1.218 0.499 0.410 0.800 0.600 N 0.970 Using tripeptides from previous cycle as seeds Z: 6 3.842 1.562 0.338 0.791 1.000 0.800 CB 0.637 Z: 6 5.474 1.632 0.170 0.829 1.000 0.600 O 0.965 6 residues pruned to eliminate duplicates Z: 6 4.448 1.578 -0.174 0.834 1.000 1.000 CB 1.144 6 residues pruned to eliminate duplicates Z: 7 3.712 1.809 0.434 0.356 0.667 0.333 CB 1.024 Z: 7 3.331 1.536 0.055 0.640 0.833 0.667 CB 0.883 Z: 6 2.913 1.693 -0.029 0.451 0.800 0.400 CB 1.041 6 residues pruned to eliminate duplicates Z: 6 7.719 1.524 0.612 0.492 1.000 1.000 CB 1.416 6 1.610 1.452 0.355 0.565 1.000 0.400 N 0.344 ? Z: 9 6.196 1.664 0.245 0.565 0.875 0.500 CB 1.135 9 residues pruned to eliminate duplicates Z: 8 7.030 1.762 0.201 0.555 1.000 0.714 CB 1.191 8 residues pruned to eliminate duplicates Z: 7 5.907 1.610 0.399 0.886 1.000 1.000 CB 0.772 8 residues pruned to eliminate duplicates Z: 10 9.370 1.568 0.523 0.879 1.000 0.667 CB 0.948 10 residues pruned to eliminate duplicates Z: 10 9.406 1.500 0.659 0.843 1.000 0.778 CB 0.938 10 residues pruned to eliminate duplicates Z: 18 6.374 1.644 0.248 0.321 0.765 0.176 N 1.200 15 residues pruned to eliminate duplicates Z: 7 4.400 1.472 0.049 0.786 0.833 0.667 N 1.085 6 residues pruned to eliminate duplicates Z: 6 5.028 1.547 0.260 0.628 0.800 0.200 N 1.278 6 residues pruned to eliminate duplicates Z: 6 5.156 1.421 0.132 0.829 1.000 0.600 O 1.079 6 residues pruned to eliminate duplicates Z: 6 2.191 1.771 -0.177 0.621 0.800 0.200 CB 0.750 Z: 7 5.164 1.556 0.294 0.864 1.000 1.000 CB 0.767 6 residues pruned to eliminate duplicates Z: 10 5.877 1.500 0.471 0.808 0.889 0.778 CB 0.764 7 residues pruned to eliminate duplicates Z: 6 4.141 1.552 0.334 0.797 1.000 0.600 CB 0.689 6 residues pruned to eliminate duplicates Z: 6 5.763 1.519 0.566 0.847 1.000 0.800 CB 0.805 6 residues pruned to eliminate duplicates Z: 8 3.805 1.627 0.531 0.423 0.714 0.000 N 0.876 Z: 16 4.435 1.681 0.465 0.211 0.600 0.133 CB 1.090 8 residues pruned to eliminate duplicates 7 1.991 1.686 0.180 0.252 0.500 0.333 N 1.086 ? Z: 11 7.199 1.694 0.535 0.483 0.800 0.300 CB 1.113 16 residues pruned to eliminate duplicates Z: 7 8.363 1.705 0.511 0.772 0.833 0.833 O 1.251 6 residues pruned to eliminate duplicates Z: 8 5.020 1.768 0.896 0.323 0.571 0.143 CB 1.204 8 residues pruned to eliminate duplicates Z: 6 3.418 1.770 0.760 0.568 0.600 0.600 CB 0.765 6 residues pruned to eliminate duplicates Z: 11 7.754 1.735 0.650 0.442 0.800 0.400 CB 1.137 13 residues pruned to eliminate duplicates Z: 16 11.578 1.807 0.080 0.735 1.000 0.667 O 1.240 21 residues pruned to eliminate duplicates Z: 15 12.939 1.815 0.058 0.834 1.000 0.857 CB 1.350 15 residues pruned to eliminate duplicates Z: 12 4.638 1.906 0.245 0.363 0.636 0.455 CB 1.073 12 residues pruned to eliminate duplicates Z: 10 5.349 1.879 0.342 0.426 0.667 0.556 CB 1.146 10 residues pruned to eliminate duplicates Z: 18 15.486 1.877 0.350 0.753 0.941 0.765 CB 1.256 15 residues pruned to eliminate duplicates Z: 14 17.509 1.892 0.252 0.912 1.000 0.923 O 1.453 14 residues pruned to eliminate duplicates Z: 13 16.983 1.898 0.320 0.837 1.000 0.750 CB 1.464 13 residues pruned to eliminate duplicates Z: 21 14.386 1.765 0.425 0.650 0.900 0.600 CB 1.236 21 residues pruned to eliminate duplicates Z: 14 18.266 1.882 0.453 0.781 1.000 0.846 CB 1.446 14 residues pruned to eliminate duplicates Z: 16 17.134 1.873 0.480 0.758 1.000 0.800 CB 1.269 16 residues pruned to eliminate duplicates Z: 17 14.358 1.857 0.285 0.700 0.938 0.750 CB 1.337 17 residues pruned to eliminate duplicates Z: 16 13.110 1.860 0.410 0.726 0.867 0.667 CB 1.216 16 residues pruned to eliminate duplicates Z: 8 3.991 1.546 0.366 0.409 0.857 0.571 CB 0.917 Z: 13 12.376 1.757 0.445 0.772 1.000 0.583 O 1.106 13 residues pruned to eliminate duplicates Z: 17 15.619 1.830 0.396 0.737 0.938 0.625 O 1.319 17 residues pruned to eliminate duplicates Z: 16 16.240 1.727 0.637 0.664 0.933 0.667 O 1.365 31 residues pruned to eliminate duplicates Z: 14 17.356 1.791 0.437 0.904 1.000 1.000 O 1.332 14 residues pruned to eliminate duplicates Z: 18 19.646 1.814 0.493 0.746 1.000 0.765 CB 1.413 18 residues pruned to eliminate duplicates Z: 14 15.634 1.804 0.323 0.903 1.000 0.769 CB 1.294 14 residues pruned to eliminate duplicates Z: 20 16.932 1.832 0.379 0.674 0.895 0.632 CB 1.463 20 residues pruned to eliminate duplicates Z: 17 21.387 1.917 0.481 0.749 1.000 0.812 CB 1.507 17 residues pruned to eliminate duplicates Z: 15 15.058 1.824 0.231 0.856 0.929 0.786 CB 1.423 15 residues pruned to eliminate duplicates Z: 12 6.064 1.693 0.225 0.466 0.818 0.636 CB 1.115 12 residues pruned to eliminate duplicates Z: 19 12.891 1.720 0.366 0.703 0.889 0.500 CB 1.209 19 residues pruned to eliminate duplicates Z: 16 8.018 1.728 0.456 0.540 0.600 0.333 N 1.319 16 residues pruned to eliminate duplicates Z: 17 11.565 1.697 0.629 0.511 0.875 0.375 CB 1.182 15 residues pruned to eliminate duplicates Z: 15 16.173 1.801 0.437 0.868 1.000 0.714 N 1.221 15 residues pruned to eliminate duplicates Z: 17 9.898 1.561 0.449 0.776 0.875 0.625 CB 0.979 12 residues pruned to eliminate duplicates Z: 11 12.751 1.746 0.531 0.913 1.000 1.000 N 1.067 11 residues pruned to eliminate duplicates Z: 9 3.030 1.448 0.506 0.320 0.750 0.375 CB 0.799 6 residues pruned to eliminate duplicates Z: 19 12.637 1.510 0.632 0.859 0.944 0.778 CB 0.941 21 residues pruned to eliminate duplicates Z: 7 8.888 1.794 0.447 0.504 1.000 0.833 N 1.394 Z: 10 6.999 1.580 0.128 0.624 1.000 0.778 CB 1.164 17 residues pruned to eliminate duplicates Z: 12 8.618 1.839 0.386 0.355 1.000 0.455 N 1.192 12 residues pruned to eliminate duplicates Z: 14 9.759 1.763 0.280 0.507 1.000 0.615 CB 1.191 14 residues pruned to eliminate duplicates Z: 12 11.064 1.843 0.337 0.616 1.000 0.727 CB 1.213 12 residues pruned to eliminate duplicates Z: 15 8.826 1.723 0.285 0.590 0.929 0.571 CB 1.052 15 residues pruned to eliminate duplicates Z: 6 2.137 1.404 0.488 0.379 1.000 0.600 CB 0.520 Z: 8 5.524 1.435 0.995 0.701 0.714 0.286 CB 0.850 8 residues pruned to eliminate duplicates Z: 8 3.912 1.516 0.205 0.464 0.714 0.286 O 1.175 Z: 12 9.060 1.676 0.972 0.908 1.000 0.909 CB 0.587 9 residues pruned to eliminate duplicates Z: 10 8.107 1.745 0.974 0.896 1.000 0.778 CB 0.562 16 residues pruned to eliminate duplicates Z: 11 12.633 1.751 0.867 0.909 1.000 0.900 CB 0.868 9 residues pruned to eliminate duplicates Z: 10 6.650 1.758 0.709 0.903 1.000 1.000 CB 0.526 10 residues pruned to eliminate duplicates Z: 8 9.519 1.793 0.620 0.725 0.857 0.571 CB 1.180 8 residues pruned to eliminate duplicates Z: 8 9.909 1.797 0.904 0.804 0.857 0.714 CB 0.980 8 residues pruned to eliminate duplicates Z: 9 7.977 1.795 0.582 0.864 1.000 0.875 CB 0.728 9 residues pruned to eliminate duplicates Z: 8 12.021 1.821 0.716 0.889 1.000 0.857 CB 1.047 13 residues pruned to eliminate duplicates Z: 12 12.232 1.712 0.767 0.899 1.000 0.818 CB 0.871 12 residues pruned to eliminate duplicates Z: 8 7.105 1.546 0.512 0.837 1.000 0.571 CB 0.860 8 residues pruned to eliminate duplicates Z: 9 2.959 1.551 0.293 0.384 0.625 0.375 CB 0.945 9 residues pruned to eliminate duplicates Z: 13 4.758 1.520 0.145 0.354 0.833 0.583 CB 1.109 13 residues pruned to eliminate duplicates Z: 12 5.559 1.633 0.130 0.442 0.818 0.455 CB 1.178 12 residues pruned to eliminate duplicates Z: 8 7.090 1.705 0.292 0.593 0.857 0.714 O 1.298 8 residues pruned to eliminate duplicates Z: 12 5.065 1.654 0.219 0.317 0.727 0.545 N 1.275 12 residues pruned to eliminate duplicates Z: 8 8.345 1.804 0.404 0.657 0.857 0.714 CB 1.255 8 residues pruned to eliminate duplicates Z: 12 9.320 1.803 0.395 0.505 0.818 0.636 N 1.359 12 residues pruned to eliminate duplicates Z: 6 6.524 1.886 0.143 0.725 1.000 0.800 CB 1.104 5 residues pruned to eliminate duplicates Z: 9 5.668 1.739 0.289 0.547 0.875 0.625 CB 0.975 8 residues pruned to eliminate duplicates Z: 7 3.175 1.427 0.686 0.497 1.000 0.667 CB 0.540 7 residues pruned to eliminate duplicates Z: 11 10.854 1.845 0.559 0.513 0.900 0.500 CB 1.309 11 residues pruned to eliminate duplicates Z: 9 4.553 1.631 0.037 0.509 1.000 0.500 CB 0.943 6 residues pruned to eliminate duplicates Z: 10 8.385 1.519 0.701 0.872 0.889 0.889 CB 0.887 30 residues pruned to eliminate duplicates Z: 9 5.386 1.527 0.770 0.750 0.625 0.375 CB 0.902 9 residues pruned to eliminate duplicates Z: 13 6.009 1.533 0.420 0.549 0.833 0.333 CB 0.912 13 residues pruned to eliminate duplicates Z: 19 8.089 1.747 0.251 0.565 0.778 0.611 CB 1.053 22 residues pruned to eliminate duplicates Z: 9 10.513 1.635 0.833 0.712 1.000 0.750 CB 1.023 9 residues pruned to eliminate duplicates Z: 17 8.187 1.801 0.288 0.552 0.875 0.562 CB 0.958 17 residues pruned to eliminate duplicates Z: 10 11.743 1.948 0.462 0.631 1.000 0.667 CB 1.215 10 residues pruned to eliminate duplicates Z: 9 7.332 1.799 0.394 0.761 0.875 0.625 CB 0.937 9 residues pruned to eliminate duplicates Z: 16 7.068 1.719 0.483 0.382 0.733 0.400 CB 1.107 16 residues pruned to eliminate duplicates Z: 17 10.520 1.838 0.618 0.550 0.875 0.750 CB 0.962 17 residues pruned to eliminate duplicates Z: 24 13.874 1.651 0.479 0.553 0.913 0.565 CB 1.233 26 residues pruned to eliminate duplicates Z: 10 9.502 1.873 0.256 0.845 0.889 0.778 CB 1.126 10 residues pruned to eliminate duplicates Z: 16 11.745 1.768 0.440 0.745 0.933 0.867 CB 1.025 14 residues pruned to eliminate duplicates Z: 12 12.193 1.743 0.452 0.823 1.000 0.727 CB 1.098 12 residues pruned to eliminate duplicates Z: 23 11.991 1.726 0.460 0.622 0.909 0.773 CB 0.994 23 residues pruned to eliminate duplicates Z: 12 11.341 1.859 0.347 0.823 1.000 0.818 CB 1.032 12 residues pruned to eliminate duplicates Z: 22 9.606 1.696 0.388 0.537 0.905 0.619 CB 0.949 22 residues pruned to eliminate duplicates 6 1.670 1.656 0.091 0.275 0.800 0.400 CB 0.667 ? 12 1.885 1.631 0.115 0.218 0.545 0.091 CB 0.797 ? Z: 7 4.154 1.618 0.212 0.394 1.000 0.167 O 0.967 Z: 6 2.749 1.472 0.122 0.707 0.800 0.400 CB 0.771 6 residues pruned to eliminate duplicates Z: 8 4.548 1.652 0.470 0.369 0.857 0.571 N 0.951 7 residues pruned to eliminate duplicates Z: 14 8.146 1.599 0.448 0.711 0.846 0.769 CB 0.952 8 residues pruned to eliminate duplicates Z: 9 5.017 1.790 0.146 0.413 0.750 0.625 CB 1.263 9 residues pruned to eliminate duplicates Z: 17 6.094 1.721 0.137 0.405 0.812 0.438 CB 1.059 17 residues pruned to eliminate duplicates Z: 12 6.753 1.614 0.789 0.521 0.818 0.455 CB 0.844 12 residues pruned to eliminate duplicates Z: 6 3.043 1.600 0.666 0.414 0.600 0.200 CB 0.931 5 residues pruned to eliminate duplicates Z: 11 9.668 1.590 0.551 0.810 1.000 0.600 CB 0.946 9 residues pruned to eliminate duplicates Z: 10 9.601 1.653 0.538 0.770 1.000 0.444 CB 0.991 10 residues pruned to eliminate duplicates Z: 6 6.574 1.661 0.346 0.649 1.000 0.600 N 1.144 6 residues pruned to eliminate duplicates Z: 10 6.876 1.501 0.609 0.635 1.000 0.667 CB 0.836 10 residues pruned to eliminate duplicates Z: 8 6.904 1.582 0.427 0.508 1.000 0.571 CB 1.147 Z: 9 5.130 1.561 0.471 0.883 1.000 0.875 CB 0.571 8 residues pruned to eliminate duplicates Z: 7 7.628 1.601 0.822 0.782 0.833 0.500 CB 0.999 8 residues pruned to eliminate duplicates Z: 9 7.501 1.525 0.578 0.827 1.000 0.750 CB 0.830 9 residues pruned to eliminate duplicates Z: 9 7.691 1.566 0.894 0.891 1.000 1.000 CB 0.659 8 residues pruned to eliminate duplicates Z: 8 5.569 1.408 0.218 0.667 1.000 0.571 CB 1.052 3 residues pruned to eliminate duplicates Z: 6 4.059 1.478 -0.039 0.844 0.800 0.800 O 1.189 6 residues pruned to eliminate duplicates Z: 15 4.762 1.485 0.090 0.456 0.857 0.643 CB 0.960 15 residues pruned to eliminate duplicates Z: 15 5.359 1.487 0.163 0.443 0.929 0.571 N 0.947 15 residues pruned to eliminate duplicates Z: 16 5.631 1.478 0.151 0.479 0.933 0.600 CB 0.935 13 residues pruned to eliminate duplicates Z: 6 2.209 1.492 0.035 0.197 0.800 0.200 CB 1.146 7 residues pruned to eliminate duplicates Z: 7 3.852 1.277 0.381 0.596 0.833 0.500 CB 0.976 Z: 6 3.467 1.168 0.562 0.662 0.800 0.600 N 0.914 5 residues pruned to eliminate duplicates Z: 6 3.348 1.502 0.344 0.761 0.600 0.600 CB 0.980 6 residues pruned to eliminate duplicates Z: 7 4.304 1.437 0.247 0.830 1.000 0.667 CB 0.737 6 residues pruned to eliminate duplicates Z: 12 6.438 1.743 0.440 0.854 0.909 0.818 CB 0.628 12 residues pruned to eliminate duplicates Z: 13 8.516 1.674 0.295 0.655 0.833 0.583 CB 1.178 13 residues pruned to eliminate duplicates Z: 9 9.115 1.748 0.252 0.584 1.000 0.375 O 1.358 19 residues pruned to eliminate duplicates Z: 15 10.902 1.674 0.523 0.900 0.929 0.786 CB 0.879 15 residues pruned to eliminate duplicates Z: 10 8.593 1.839 0.427 0.772 0.889 0.667 CB 0.966 10 residues pruned to eliminate duplicates Z: 11 9.936 1.853 0.531 0.766 0.800 0.700 CB 1.094 10 residues pruned to eliminate duplicates Z: 11 8.814 1.740 0.582 0.813 1.000 0.700 CB 0.771 11 residues pruned to eliminate duplicates Z: 16 10.224 1.773 0.474 0.840 0.867 0.733 CB 0.869 16 residues pruned to eliminate duplicates Z: 15 13.191 1.750 0.624 0.797 0.857 0.571 CB 1.116 15 residues pruned to eliminate duplicates Z: 14 11.023 1.668 0.585 0.774 0.846 0.615 N 1.073 15 residues pruned to eliminate duplicates Z: 16 11.349 1.692 0.555 0.878 1.000 0.933 CB 0.808 16 residues pruned to eliminate duplicates Z: 13 9.489 1.674 0.533 0.867 1.000 0.833 CB 0.781 7 residues pruned to eliminate duplicates Z: 21 12.319 1.673 0.422 0.869 0.950 0.750 CB 0.891 21 residues pruned to eliminate duplicates Z: 20 10.795 1.635 0.556 0.551 0.842 0.632 CB 1.099 24 residues pruned to eliminate duplicates Z: 6 5.516 1.532 0.999 0.771 0.800 0.600 CB 0.792 Z: 6 3.206 1.542 0.548 0.665 0.800 0.400 CB 0.644 6 residues pruned to eliminate duplicates Z: 6 6.229 1.496 0.886 0.658 1.000 0.800 N 0.853 12 residues pruned to eliminate duplicates Z: 7 2.175 1.346 0.748 0.554 1.000 0.667 N 0.358 256 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 7 D: 7 E: 6 F: 6 G: 7 H: 6 I: 6 J: 10 K: 10 L: 19 M: 8 N: 26 O: 11 P: 14 Q: 27 R: 17 S: 9 T: 14 U: 9 V: 24 CC for partial structure against native data = 38.56 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.490, Connect. = 0.577 for dens.mod. cycle 1 = 0.300, Contrast = 0.564, Connect. = 0.617 for dens.mod. cycle 2 = 0.300, Contrast = 0.627, Connect. = 0.663 for dens.mod. cycle 3 = 0.300, Contrast = 0.624, Connect. = 0.673 for dens.mod. cycle 4 = 0.300, Contrast = 0.623, Connect. = 0.679 for dens.mod. cycle 5 = 0.300, Contrast = 0.619, Connect. = 0.684 for dens.mod. cycle 6 = 0.300, Contrast = 0.617, Connect. = 0.688 for dens.mod. cycle 7 = 0.300, Contrast = 0.615, Connect. = 0.690 for dens.mod. cycle 8 = 0.300, Contrast = 0.613, Connect. = 0.693 for dens.mod. cycle 9 = 0.300, Contrast = 0.612, Connect. = 0.695 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2016 peaks > 0.5 sigma used to seed fragment search Space for about 932 unique residues taking solvent into account 329 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 12.534 1.793 0.271 0.881 1.000 0.909 CB 1.201 B: 7 9.529 1.858 0.295 0.859 0.833 0.667 O 1.427 C: 11 11.332 1.874 0.246 0.831 1.000 0.500 CB 1.153 10 residues pruned to eliminate duplicates D: 13 11.549 1.723 0.791 0.843 1.000 0.500 CB 0.804 E: 11 13.453 1.879 0.667 0.864 0.900 0.700 CB 1.106 10 residues pruned to eliminate duplicates F: 8 9.160 1.888 0.464 0.860 1.000 0.857 CB 0.921 G: 13 11.068 1.705 0.394 0.813 0.917 0.750 CB 1.117 13 residues pruned to eliminate duplicates H: 9 5.015 1.700 0.865 0.343 0.625 0.375 N 1.062 I: 8 6.828 1.845 0.716 0.710 0.857 0.714 CB 0.786 J: 11 10.561 1.772 0.432 0.825 0.800 0.600 N 1.241 11 residues pruned to eliminate duplicates K: 12 4.869 1.787 0.403 0.239 0.818 0.455 CB 0.969 L: 6 5.638 1.852 -0.033 0.800 1.000 1.000 CB 1.083 3 residues pruned to eliminate duplicates M: 19 16.242 1.879 0.643 0.848 0.944 0.667 CB 0.974 N: 9 5.309 1.889 0.345 0.303 0.750 0.500 CB 1.227 O: 12 13.071 1.846 0.481 0.848 0.909 0.636 CB 1.177 6 residues pruned to eliminate duplicates P: 9 4.013 1.733 0.776 0.205 0.625 0.375 CB 1.046 Q: 15 10.880 1.823 0.342 0.878 1.000 0.643 CB 0.863 R: 17 9.211 1.826 0.121 0.831 0.938 0.812 CB 0.902 15 residues pruned to eliminate duplicates S: 10 7.975 1.803 0.394 0.805 1.000 0.667 CB 0.811 9 residues pruned to eliminate duplicates T: 14 7.553 1.661 0.433 0.520 0.846 0.538 CB 1.020 U: 17 12.666 1.924 0.219 0.870 1.000 0.750 CB 0.986 16 residues pruned to eliminate duplicates V: 9 6.673 1.929 0.261 0.814 0.875 0.750 CB 0.843 W: 13 9.591 1.740 0.396 0.842 0.917 0.750 CB 0.927 14 residues pruned to eliminate duplicates X: 6 8.964 1.869 0.350 0.766 1.000 0.400 CB 1.255 6 residues pruned to eliminate duplicates Y: 17 16.155 1.914 0.475 0.896 0.938 0.812 CB 1.093 17 residues pruned to eliminate duplicates Z: 17 13.594 1.891 0.179 0.902 1.000 0.812 CB 1.087 18 residues pruned to eliminate duplicates Z: 9 11.814 1.802 0.363 0.832 1.000 0.875 CB 1.277 9 residues pruned to eliminate duplicates Z: 8 10.156 1.975 0.489 0.591 0.857 0.714 CB 1.396 8 residues pruned to eliminate duplicates Z: 9 7.094 1.953 0.039 0.848 1.000 0.875 CB 0.917 9 residues pruned to eliminate duplicates Z: 11 5.537 1.817 0.449 0.469 0.700 0.600 CB 0.980 11 residues pruned to eliminate duplicates Z: 11 12.207 1.940 0.428 0.812 1.000 1.000 CB 1.062 10 residues pruned to eliminate duplicates Z: 16 11.542 1.924 0.416 0.874 1.000 0.667 CB 0.796 13 residues pruned to eliminate duplicates Z: 15 8.295 1.778 0.266 0.822 0.857 0.429 CB 0.869 15 residues pruned to eliminate duplicates Z: 8 3.804 1.687 -0.041 0.772 0.857 0.714 CB 0.815 13 residues pruned to eliminate duplicates Z: 11 7.308 1.791 0.317 0.633 0.800 0.500 CB 1.081 11 residues pruned to eliminate duplicates Z: 10 7.227 1.772 0.367 0.868 1.000 0.667 CB 0.727 10 residues pruned to eliminate duplicates Z: 13 8.986 1.753 0.325 0.806 0.750 0.500 CB 1.140 13 residues pruned to eliminate duplicates Z: 8 12.611 1.957 0.647 0.824 0.857 0.714 N 1.303 8 residues pruned to eliminate duplicates Z: 7 2.028 1.648 0.513 0.393 0.500 0.500 CB 0.744 Z: 7 8.194 2.049 0.137 0.851 1.000 1.000 CB 1.063 7 residues pruned to eliminate duplicates Z: 6 2.731 1.181 0.957 0.521 0.800 0.800 O 0.648 Z: 11 14.524 1.839 0.626 0.852 1.000 0.300 CB 1.136 8 residues pruned to eliminate duplicates Z: 7 4.420 1.522 0.908 0.425 0.667 0.500 N 1.008 Z: 8 5.374 1.445 0.817 0.493 0.714 0.571 N 1.091 Z: 6 3.718 1.881 0.492 0.400 0.600 0.600 CB 1.098 Z: 7 4.104 1.685 0.692 0.443 0.833 0.500 CB 0.748 Z: 10 9.157 1.866 0.172 0.864 1.000 0.778 CB 1.024 Z: 8 2.442 1.261 0.696 0.225 0.571 0.286 N 1.043 Z: 8 5.414 1.458 0.530 0.784 1.000 0.429 CB 0.715 6 residues pruned to eliminate duplicates Z: 9 4.826 1.499 0.260 0.500 0.875 0.375 O 1.032 Z: 8 3.426 1.618 0.315 0.299 0.714 0.286 N 1.066 Z: 15 7.097 1.842 0.615 0.912 1.000 0.857 CB 0.451 15 residues pruned to eliminate duplicates Z: 10 7.091 1.905 0.018 0.758 0.889 0.778 N 1.091 10 residues pruned to eliminate duplicates 6 1.571 1.669 -0.027 0.842 1.000 0.800 CB 0.323 ? 6 1.962 1.396 0.095 0.324 0.600 0.600 CB 1.161 ? Z: 6 2.206 1.250 0.247 0.314 0.800 0.400 N 0.972 6 1.549 1.499 0.464 0.291 0.400 0.400 N 0.998 ? Z: 7 4.268 1.554 0.111 0.571 0.833 0.333 CB 1.131 6 residues pruned to eliminate duplicates Z: 11 8.787 1.778 0.573 0.461 0.900 0.500 CB 1.149 10 residues pruned to eliminate duplicates Z: 11 4.690 1.729 0.185 0.352 0.700 0.300 CB 1.213 7 1.567 1.433 -0.104 0.414 0.833 0.500 N 0.654 ? Z: 8 3.044 1.373 0.657 0.303 0.714 0.429 N 0.881 Z: 7 3.463 1.507 0.444 0.583 0.833 0.833 CB 0.720 Z: 7 6.553 1.518 0.272 0.815 1.000 0.833 CB 1.054 Z: 8 3.628 1.440 0.403 0.272 0.857 0.286 CB 1.026 Z: 11 3.937 1.685 0.300 0.256 0.800 0.400 CB 0.940 6 1.362 1.494 0.183 0.299 0.600 0.400 CB 0.719 ? Z: 11 3.416 1.495 0.203 0.358 0.700 0.400 CB 1.000 Z: 6 4.110 1.462 0.749 0.546 0.800 0.600 N 0.859 Z: 7 5.079 1.221 0.386 0.856 1.000 0.833 N 0.903 Z: 6 7.677 1.548 0.384 0.824 1.000 0.800 CB 1.210 Z: 8 7.320 1.895 0.250 0.763 1.000 0.714 CB 0.925 15 residues pruned to eliminate duplicates Z: 8 9.573 1.954 0.088 0.831 1.000 0.714 CB 1.279 8 residues pruned to eliminate duplicates Z: 14 6.371 1.794 0.419 0.613 0.846 0.692 CB 0.738 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.595 1.497 0.099 0.833 0.800 0.800 O 1.171 Z: 6 7.082 1.556 0.241 0.780 1.000 0.800 O 1.281 6 residues pruned to eliminate duplicates Z: 7 4.628 1.372 0.200 0.788 0.833 0.833 N 1.069 7 residues pruned to eliminate duplicates Z: 6 3.463 1.640 0.148 0.742 0.800 0.800 O 0.828 Z: 6 6.021 1.634 0.298 0.801 1.000 0.800 CB 0.976 6 residues pruned to eliminate duplicates Z: 6 8.767 1.612 0.536 0.867 1.000 1.000 O 1.158 6 residues pruned to eliminate duplicates Z: 7 2.334 1.430 0.470 0.525 0.667 0.500 CB 0.663 Z: 12 8.514 1.480 0.411 0.733 0.909 0.545 CB 1.096 8 residues pruned to eliminate duplicates Z: 8 5.149 1.447 0.299 0.764 1.000 0.714 CB 0.819 8 residues pruned to eliminate duplicates Z: 8 8.611 1.481 0.439 0.759 1.000 0.571 CA 1.214 7 residues pruned to eliminate duplicates Z: 6 6.264 1.576 0.239 0.830 1.000 1.000 O 1.079 Z: 7 5.870 1.453 0.517 0.774 0.833 0.833 O 1.024 5 residues pruned to eliminate duplicates Z: 6 5.957 1.785 0.050 0.724 0.800 0.400 O 1.451 6 residues pruned to eliminate duplicates Z: 14 10.786 1.858 0.270 0.793 0.923 0.846 CB 1.063 14 residues pruned to eliminate duplicates Z: 13 11.936 2.041 0.169 0.631 0.917 0.583 CB 1.393 8 residues pruned to eliminate duplicates Z: 14 14.328 1.850 0.068 0.915 1.000 0.923 O 1.422 18 residues pruned to eliminate duplicates Z: 13 13.991 1.875 0.236 0.865 0.917 0.750 CB 1.393 13 residues pruned to eliminate duplicates Z: 13 16.383 1.899 0.165 0.922 1.000 0.917 O 1.503 13 residues pruned to eliminate duplicates Z: 12 17.366 1.882 0.360 0.929 1.000 0.909 CB 1.432 13 residues pruned to eliminate duplicates Z: 10 13.429 2.001 0.264 0.877 1.000 0.778 N 1.285 10 residues pruned to eliminate duplicates Z: 10 12.195 1.935 0.414 0.763 0.778 0.556 N 1.513 10 residues pruned to eliminate duplicates Z: 20 12.623 1.852 0.308 0.625 0.842 0.684 CB 1.262 17 residues pruned to eliminate duplicates Z: 7 7.386 1.849 0.128 0.810 1.000 0.833 CB 1.103 7 residues pruned to eliminate duplicates Z: 21 11.923 1.862 0.422 0.643 0.800 0.700 CB 1.101 16 residues pruned to eliminate duplicates Z: 13 13.988 1.894 0.186 0.893 1.000 0.833 CB 1.291 19 residues pruned to eliminate duplicates Z: 13 17.802 1.863 0.535 0.903 1.000 1.000 CB 1.281 13 residues pruned to eliminate duplicates Z: 17 6.609 1.689 0.360 0.465 0.750 0.438 CB 0.993 17 residues pruned to eliminate duplicates Z: 12 10.775 1.814 0.392 0.683 1.000 0.727 CB 1.087 10 residues pruned to eliminate duplicates Z: 15 16.273 1.942 0.375 0.863 1.000 0.929 CB 1.195 15 residues pruned to eliminate duplicates Z: 9 5.177 1.749 0.222 0.419 0.750 0.500 O 1.241 9 residues pruned to eliminate duplicates Z: 17 16.862 1.854 0.480 0.861 1.000 0.875 CB 1.129 17 residues pruned to eliminate duplicates Z: 15 9.135 1.700 0.427 0.601 0.786 0.286 CB 1.164 15 residues pruned to eliminate duplicates Z: 18 16.135 1.859 0.480 0.815 0.941 0.882 CB 1.149 18 residues pruned to eliminate duplicates Z: 10 9.860 1.759 0.434 0.758 1.000 0.778 CB 1.036 10 residues pruned to eliminate duplicates Z: 20 10.127 1.787 0.538 0.704 0.895 0.632 CB 0.785 20 residues pruned to eliminate duplicates Z: 17 12.039 1.806 0.425 0.724 0.938 0.688 CB 1.019 17 residues pruned to eliminate duplicates Z: 11 10.298 1.848 0.394 0.466 1.000 0.700 N 1.309 11 residues pruned to eliminate duplicates Z: 8 5.988 2.003 0.427 0.483 0.714 0.714 CB 1.128 8 residues pruned to eliminate duplicates Z: 22 15.391 1.861 0.595 0.836 0.905 0.714 CB 0.936 20 residues pruned to eliminate duplicates Z: 18 13.129 1.810 0.448 0.863 0.941 0.412 CB 0.948 18 residues pruned to eliminate duplicates Z: 10 11.091 1.739 0.690 0.779 0.889 0.667 CB 1.107 10 residues pruned to eliminate duplicates Z: 9 8.281 2.036 0.432 0.806 0.875 0.750 CB 0.879 9 residues pruned to eliminate duplicates Z: 12 8.971 1.993 0.699 0.737 0.818 0.818 CB 0.790 12 residues pruned to eliminate duplicates Z: 17 8.301 1.842 0.399 0.548 0.812 0.562 CB 0.946 17 residues pruned to eliminate duplicates Z: 10 12.585 2.012 0.569 0.883 1.000 0.889 CB 0.961 10 residues pruned to eliminate duplicates Z: 11 9.798 1.794 0.697 0.782 1.000 0.800 CB 0.794 11 residues pruned to eliminate duplicates Z: 10 5.601 1.520 0.723 0.498 0.889 0.556 CB 0.803 Z: 7 3.841 1.491 0.648 0.648 0.833 0.167 CB 0.667 7 residues pruned to eliminate duplicates Z: 9 14.146 2.010 0.575 0.864 1.000 0.500 CB 1.158 9 residues pruned to eliminate duplicates Z: 10 11.654 1.868 0.468 0.794 0.889 0.778 CB 1.232 10 residues pruned to eliminate duplicates Z: 8 15.857 2.109 0.657 0.866 1.000 1.000 CB 1.256 10 residues pruned to eliminate duplicates Z: 13 12.630 1.818 0.580 0.775 0.917 0.667 CB 1.086 13 residues pruned to eliminate duplicates Z: 14 12.602 1.750 0.482 0.835 0.923 0.692 CB 1.093 13 residues pruned to eliminate duplicates Z: 12 15.363 1.850 0.628 0.911 1.000 0.818 CB 1.090 12 residues pruned to eliminate duplicates Z: 11 15.055 1.850 0.440 0.882 1.000 0.900 CB 1.293 11 residues pruned to eliminate duplicates Z: 12 10.478 1.865 0.548 0.775 0.818 0.727 CB 1.049 12 residues pruned to eliminate duplicates Z: 11 9.400 1.827 0.541 0.668 0.800 0.600 CB 1.130 11 residues pruned to eliminate duplicates Z: 8 3.740 1.830 0.130 0.348 1.000 0.429 N 0.807 6 residues pruned to eliminate duplicates Z: 7 6.181 1.741 0.147 0.778 1.000 0.500 CB 0.989 11 residues pruned to eliminate duplicates Z: 9 4.204 1.661 0.377 0.595 0.750 0.375 CB 0.791 9 residues pruned to eliminate duplicates Z: 18 8.675 1.785 0.447 0.395 0.706 0.471 CB 1.290 18 residues pruned to eliminate duplicates Z: 6 3.997 1.900 0.390 0.661 1.000 0.600 CB 0.583 6 residues pruned to eliminate duplicates Z: 15 5.924 1.724 0.353 0.324 0.714 0.357 CB 1.152 15 residues pruned to eliminate duplicates Z: 20 13.047 1.871 0.244 0.511 0.895 0.474 CB 1.422 31 residues pruned to eliminate duplicates Z: 10 13.811 1.867 0.428 0.904 1.000 0.889 CB 1.230 9 residues pruned to eliminate duplicates Z: 9 14.928 1.988 0.517 0.876 1.000 0.875 CB 1.271 9 residues pruned to eliminate duplicates Z: 10 13.586 1.932 0.358 0.854 1.000 0.889 CB 1.275 10 residues pruned to eliminate duplicates Z: 17 10.838 1.911 0.380 0.487 0.875 0.562 N 1.189 17 residues pruned to eliminate duplicates Z: 21 9.057 1.910 0.185 0.409 0.750 0.450 CB 1.313 21 residues pruned to eliminate duplicates Z: 19 13.972 1.902 0.532 0.583 0.833 0.500 N 1.253 19 residues pruned to eliminate duplicates Z: 11 11.154 1.756 0.314 0.828 1.000 0.800 CB 1.151 11 residues pruned to eliminate duplicates Z: 9 11.424 1.897 0.375 0.856 1.000 0.875 N 1.142 9 residues pruned to eliminate duplicates Z: 19 10.013 1.822 0.431 0.609 0.778 0.722 CB 1.050 19 residues pruned to eliminate duplicates Z: 11 3.372 1.506 0.348 0.330 0.600 0.500 O 1.055 Z: 11 7.269 1.444 0.633 0.718 0.900 0.800 CB 0.889 7 1.667 1.512 0.271 0.560 1.000 0.833 CB 0.334 ? Z: 7 3.576 1.500 0.182 0.840 0.833 0.833 CB 0.738 7 residues pruned to eliminate duplicates Z: 8 4.321 1.582 0.344 0.550 0.857 0.286 CB 0.853 8 residues pruned to eliminate duplicates Z: 7 3.470 1.551 0.236 0.621 0.833 0.167 CB 0.791 7 residues pruned to eliminate duplicates Z: 9 8.214 1.580 0.655 0.731 0.875 0.500 N 1.031 16 residues pruned to eliminate duplicates Z: 7 4.635 1.594 0.385 0.725 0.667 0.333 N 1.050 7 residues pruned to eliminate duplicates Z: 7 6.812 1.611 0.364 0.711 1.000 0.167 CB 1.045 7 residues pruned to eliminate duplicates Z: 15 14.083 1.709 0.554 0.638 0.929 0.714 CB 1.340 Z: 11 13.925 1.799 0.488 0.906 1.000 0.900 CB 1.170 11 residues pruned to eliminate duplicates Z: 8 11.484 1.736 0.596 0.761 1.000 0.714 N 1.242 8 residues pruned to eliminate duplicates Z: 11 11.767 1.725 0.659 0.873 0.900 0.900 CB 1.052 11 residues pruned to eliminate duplicates Z: 10 10.733 1.771 0.737 0.768 0.889 0.778 CB 1.032 10 residues pruned to eliminate duplicates Z: 9 8.368 1.719 0.747 0.470 0.875 0.500 CB 1.161 9 residues pruned to eliminate duplicates Z: 8 3.504 1.440 0.531 0.339 0.857 0.429 CB 0.836 Z: 7 4.084 1.312 0.650 0.452 1.000 0.833 N 0.809 5 residues pruned to eliminate duplicates Z: 6 2.675 1.308 -0.041 0.709 0.800 0.400 CB 0.986 Z: 6 3.848 1.442 -0.039 0.851 1.000 0.800 CB 0.919 5 residues pruned to eliminate duplicates Z: 6 4.401 1.439 0.075 0.787 1.000 0.800 CB 0.989 7 residues pruned to eliminate duplicates Z: 10 7.694 1.686 0.339 0.626 0.778 0.556 O 1.297 7 residues pruned to eliminate duplicates Z: 9 7.656 1.732 0.342 0.634 0.875 0.500 CB 1.173 9 residues pruned to eliminate duplicates Z: 17 8.364 1.828 0.225 0.503 0.812 0.375 CB 1.146 16 residues pruned to eliminate duplicates Z: 10 9.031 1.850 0.140 0.858 1.000 0.889 CB 1.051 10 residues pruned to eliminate duplicates Z: 14 8.862 1.771 0.472 0.549 0.846 0.462 CB 1.062 14 residues pruned to eliminate duplicates Z: 17 6.357 1.631 0.567 0.448 0.625 0.438 N 1.050 17 residues pruned to eliminate duplicates Z: 12 9.227 1.870 0.586 0.634 0.818 0.545 CB 1.011 14 residues pruned to eliminate duplicates Z: 16 10.286 1.881 0.242 0.846 1.000 0.733 CB 0.845 16 residues pruned to eliminate duplicates Z: 12 7.899 1.831 0.395 0.762 0.909 0.455 CB 0.813 12 residues pruned to eliminate duplicates Z: 15 12.441 1.781 0.516 0.839 0.857 0.571 CB 1.073 15 residues pruned to eliminate duplicates Z: 8 4.333 1.742 0.510 0.347 0.571 0.429 CB 1.286 8 residues pruned to eliminate duplicates Z: 19 10.865 1.885 0.379 0.853 0.889 0.722 CB 0.819 19 residues pruned to eliminate duplicates Z: 10 4.914 1.804 0.658 0.588 0.889 0.667 CB 0.567 10 residues pruned to eliminate duplicates Z: 16 9.867 1.897 0.441 0.650 0.800 0.600 CB 1.013 16 residues pruned to eliminate duplicates Z: 10 10.786 1.910 0.604 0.749 0.889 0.556 CB 1.057 10 residues pruned to eliminate duplicates Z: 10 9.390 1.954 0.505 0.856 1.000 0.667 CB 0.785 10 residues pruned to eliminate duplicates Z: 11 8.833 1.902 0.468 0.820 1.000 0.900 CB 0.758 11 residues pruned to eliminate duplicates 180 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 6 E: 7 F: 12 G: 8 H: 6 I: 14 J: 24 K: 10 L: 8 M: 19 N: 10 O: 8 P: 8 Q: 21 CC for partial structure against native data = 36.89 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.522, Connect. = 0.568 for dens.mod. cycle 1 = 0.306, Contrast = 0.599, Connect. = 0.611 for dens.mod. cycle 2 = 0.307, Contrast = 0.662, Connect. = 0.665 for dens.mod. cycle 3 = 0.307, Contrast = 0.652, Connect. = 0.673 for dens.mod. cycle 4 = 0.307, Contrast = 0.649, Connect. = 0.680 for dens.mod. cycle 5 = 0.307, Contrast = 0.640, Connect. = 0.683 for dens.mod. cycle 6 = 0.307, Contrast = 0.635, Connect. = 0.687 for dens.mod. cycle 7 = 0.307, Contrast = 0.631, Connect. = 0.689 for dens.mod. cycle 8 = 0.307, Contrast = 0.628, Connect. = 0.691 for dens.mod. cycle 9 = 0.307, Contrast = 0.625, Connect. = 0.693 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 0.714 0.719 0.747 0.789 0.749 0.727 0.722 0.724 0.665 0.617 0.959 0.950 0.958 0.971 0.950 0.932 0.936 0.928 0.879 0.829 N 1796 1787 1793 1821 1769 1842 1728 1846 1705 1788 Estimated mean FOM = 0.718 Pseudo-free CC = 72.74 % Best trace (cycle 2 with CC 43.94%) was saved as ./1vkz-2.9-parrot-hancs/1vkz-2.9-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 1.0 - FFTs and peak-searches 5.1 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 311.4 - Tripeptide search 983.2 - Chain tracing 0.0 - NCS analysis 6.5 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 14:57:10 Total time: 1307.62 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 21.89 Used memory is bytes: 6892864