null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 20:48:32 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-mrncs/1vkz-2.9-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./1vkz-2.9-parrot-mrncs/1vkz-2.9-parrot-mrncs.ins Phases from ./1vkz-2.9-parrot-mrncs/1vkz-2.9-parrot-mrncs.phi Native data from ./1vkz-2.9-parrot-mrncs/1vkz-2.9-parrot-mrncs.hkl Listing output to ./1vkz-2.9-parrot-mrncs/1vkz-2.9-parrot-mrncs.lst Phases output to ./1vkz-2.9-parrot-mrncs/1vkz-2.9-parrot-mrncs.phs Poly-Ala trace output to ./1vkz-2.9-parrot-mrncs/1vkz-2.9-parrot-mrncs.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-mrncs/1vkz-2.9-parrot-mrncs.phi 17875 Reflections read from file ./1vkz-2.9-parrot-mrncs/1vkz-2.9-parrot-mrncs.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. = 0.643 for dens.mod. cycle 1 = 0.300, Contrast = 0.460, Connect. = 0.657 for dens.mod. cycle 2 = 0.300, Contrast = 0.509, Connect. = 0.678 for dens.mod. cycle 3 = 0.300, Contrast = 0.519, Connect. = 0.685 for dens.mod. cycle 4 = 0.300, Contrast = 0.526, Connect. = 0.690 for dens.mod. cycle 5 = 0.300, Contrast = 0.530, Connect. = 0.694 for dens.mod. cycle 6 = 0.300, Contrast = 0.534, Connect. = 0.696 for dens.mod. cycle 7 = 0.300, Contrast = 0.536, Connect. = 0.698 for dens.mod. cycle 8 = 0.300, Contrast = 0.539, Connect. = 0.700 for dens.mod. cycle 9 = 0.300, Contrast = 0.540, Connect. = 0.701 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1784 peaks > 0.5 sigma used to seed fragment search Space for about 932 unique residues taking solvent into account 418 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 7.393 1.657 0.820 0.629 1.000 0.714 CB 0.821 B: 12 5.709 1.514 0.586 0.342 0.727 0.364 CB 1.170 C: 12 9.794 1.534 0.751 0.549 1.000 0.455 CB 1.048 D: 7 7.096 1.546 0.429 0.836 1.000 0.833 CB 0.982 E: 18 6.135 1.556 0.225 0.339 0.765 0.353 CB 1.216 F: 15 7.043 1.613 0.242 0.396 0.786 0.643 N 1.334 G: 8 2.839 1.522 0.259 0.270 0.857 0.429 CB 0.849 H: 7 7.780 1.536 0.380 0.768 1.000 0.667 O 1.182 I: 17 7.261 1.594 0.472 0.292 0.812 0.438 CB 1.202 5 residues pruned to eliminate duplicates J: 8 3.416 1.539 0.500 0.458 0.714 0.571 CB 0.817 6 1.194 1.445 -0.009 0.292 0.600 0.400 CB 0.784 ? K: 8 9.746 1.657 1.007 0.783 0.857 0.857 CB 1.007 9 residues pruned to eliminate duplicates L: 18 15.862 1.476 0.674 0.876 0.941 0.588 N 1.202 15 residues pruned to eliminate duplicates M: 15 21.591 1.645 0.739 0.918 1.000 0.643 N 1.422 13 residues pruned to eliminate duplicates N: 9 4.344 1.525 0.426 0.502 0.750 0.625 CB 0.940 O: 9 3.351 1.325 0.144 0.513 0.875 0.625 CB 0.882 P: 6 3.917 1.553 0.109 0.595 0.800 0.600 O 1.161 Q: 16 6.362 1.630 0.265 0.380 0.733 0.400 CB 1.235 16 residues pruned to eliminate duplicates R: 7 8.161 1.658 0.410 0.854 1.000 1.000 CB 1.052 S: 6 7.045 1.521 0.521 0.692 0.800 0.800 O 1.429 T: 17 14.001 1.589 0.609 0.912 0.938 0.750 CB 1.035 7 residues pruned to eliminate duplicates U: 8 7.517 1.452 0.854 0.858 0.857 0.857 CB 0.907 7 residues pruned to eliminate duplicates V: 13 14.369 1.642 0.550 0.918 1.000 0.917 CB 1.150 13 residues pruned to eliminate duplicates W: 8 2.634 1.326 0.266 0.524 0.857 0.571 N 0.676 X: 6 2.050 1.216 0.522 0.444 1.000 0.600 CB 0.525 Y: 6 3.415 1.475 0.370 0.490 0.800 0.400 CB 0.955 Z: 17 7.156 1.523 0.272 0.522 0.812 0.625 CB 1.111 7 residues pruned to eliminate duplicates Z: 8 3.902 1.433 0.059 0.402 1.000 0.857 N 1.077 Z: 15 18.882 1.651 0.650 0.832 1.000 0.643 CB 1.390 15 residues pruned to eliminate duplicates Z: 7 9.020 1.607 0.477 0.809 1.000 0.833 CB 1.185 Z: 10 7.353 1.647 0.354 0.533 0.778 0.556 N 1.367 Z: 9 7.358 1.582 0.221 0.846 1.000 0.625 CB 1.001 Z: 7 5.874 1.828 0.265 0.384 0.833 0.667 CB 1.409 Z: 12 8.627 1.483 0.644 0.821 0.727 0.455 O 1.110 Z: 7 2.250 1.181 0.074 0.699 0.833 0.667 O 0.725 Z: 6 3.344 1.588 -0.118 0.614 0.800 0.600 CB 1.198 Z: 8 6.307 1.680 0.317 0.562 1.000 0.429 CB 1.015 Z: 8 7.815 1.644 0.665 0.806 0.857 0.714 CB 0.964 8 residues pruned to eliminate duplicates Z: 12 4.208 1.503 0.271 0.315 0.727 0.455 N 1.120 9 residues pruned to eliminate duplicates Z: 6 11.686 1.744 0.512 0.826 1.000 1.000 N 1.495 Z: 6 4.102 1.457 0.587 0.322 1.000 0.400 CB 0.966 Z: 6 6.916 1.508 0.453 0.774 1.000 0.600 N 1.108 Z: 11 5.844 1.404 0.611 0.409 0.800 0.500 O 1.124 Z: 11 9.066 1.429 0.731 0.814 0.800 0.700 CB 1.102 11 residues pruned to eliminate duplicates Z: 7 3.066 1.585 0.325 0.686 0.667 0.667 CB 0.753 Z: 6 2.753 1.579 0.309 0.378 0.600 0.400 N 1.131 6 residues pruned to eliminate duplicates Z: 9 6.510 1.504 0.504 0.688 0.750 0.500 O 1.141 7 residues pruned to eliminate duplicates Z: 9 5.030 1.419 0.531 0.806 0.750 0.625 CB 0.835 9 residues pruned to eliminate duplicates Z: 6 6.794 1.546 0.482 0.635 1.000 0.800 CB 1.169 Z: 7 3.918 1.362 0.827 0.679 0.667 0.667 N 0.818 6 1.645 0.980 0.700 0.358 0.800 0.400 CB 0.643 ? Z: 7 2.148 1.491 0.074 0.328 0.667 0.333 N 0.991 Z: 8 4.226 1.561 0.475 0.480 0.714 0.571 CB 0.991 Z: 11 11.959 1.565 0.837 0.810 1.000 0.800 CB 1.004 12 residues pruned to eliminate duplicates Z: 10 5.305 1.514 0.856 0.442 0.889 0.556 CB 0.751 Z: 8 4.598 1.540 0.178 0.554 1.000 0.714 CB 0.909 Z: 6 6.322 1.534 0.790 0.532 1.000 0.600 CB 0.998 8 residues pruned to eliminate duplicates Z: 13 9.060 1.559 0.476 0.618 0.833 0.500 O 1.220 Z: 10 5.742 1.603 0.520 0.547 0.778 0.444 CB 0.964 Z: 7 6.878 1.416 0.578 0.846 1.000 0.667 CB 0.934 Z: 8 3.065 1.279 0.670 0.384 0.714 0.714 N 0.859 Z: 8 4.759 1.311 0.578 0.809 1.000 0.857 CB 0.664 Z: 10 4.269 1.345 0.433 0.449 0.778 0.667 CB 1.000 Z: 13 5.533 1.406 0.211 0.539 0.833 0.583 CB 1.084 Z: 16 13.034 1.585 0.671 0.766 0.800 0.533 O 1.255 16 residues pruned to eliminate duplicates Z: 8 2.581 1.518 0.564 0.318 0.571 0.429 CB 0.879 Z: 9 7.479 1.639 0.374 0.437 1.000 0.500 N 1.252 9 residues pruned to eliminate duplicates Z: 15 6.395 1.565 0.351 0.586 1.000 0.786 CB 0.744 7 residues pruned to eliminate duplicates Z: 6 4.794 1.453 0.260 0.628 1.000 0.800 N 1.038 Z: 9 5.166 1.623 0.054 0.496 1.000 0.375 N 1.072 Z: 6 4.523 1.647 -0.205 0.775 1.000 1.000 CB 1.212 Z: 11 3.513 1.475 0.232 0.415 0.800 0.600 CB 0.835 Z: 7 2.932 1.361 0.355 0.480 0.833 0.333 CB 0.794 Z: 6 3.697 1.534 0.272 0.517 0.800 0.600 CB 1.041 Z: 11 5.127 1.328 0.621 0.627 0.800 0.500 CB 0.836 Z: 7 7.484 1.548 0.663 0.811 1.000 0.667 CB 0.905 6 1.932 1.356 0.894 0.846 0.800 0.800 CB 0.312 ? Z: 7 3.686 1.635 0.374 0.688 0.833 0.833 CB 0.676 Z: 8 4.882 1.433 0.289 0.419 1.000 0.714 CB 1.087 Z: 8 3.761 1.675 -0.330 0.550 1.000 0.571 CB 1.206 9 residues pruned to eliminate duplicates Z: 6 8.291 1.384 0.758 0.871 1.000 0.800 N 1.111 Z: 7 6.172 1.520 0.608 0.642 0.833 0.667 N 1.082 6 residues pruned to eliminate duplicates Z: 6 2.195 1.453 0.206 0.433 0.800 0.600 CB 0.750 Z: 7 3.883 1.567 0.481 0.247 0.833 0.500 N 1.097 6 residues pruned to eliminate duplicates Z: 10 6.505 1.497 0.656 0.888 0.667 0.444 CB 0.945 Z: 6 7.660 1.523 0.489 0.883 1.000 1.000 N 1.093 6 residues pruned to eliminate duplicates Z: 12 4.828 1.505 0.510 0.276 0.727 0.364 CB 1.135 10 residues pruned to eliminate duplicates Z: 7 6.281 1.606 0.580 0.542 0.833 0.833 CB 1.164 8 residues pruned to eliminate duplicates Z: 12 8.117 1.493 0.661 0.880 0.909 0.818 CB 0.786 9 residues pruned to eliminate duplicates Z: 7 2.585 1.558 0.032 0.330 0.833 0.333 N 0.949 7 residues pruned to eliminate duplicates Z: 7 4.331 1.558 0.494 0.592 0.667 0.333 CB 1.044 9 residues pruned to eliminate duplicates Z: 7 4.817 1.521 0.417 0.618 0.833 0.500 CB 0.980 6 residues pruned to eliminate duplicates Z: 6 3.271 1.721 0.149 0.389 0.800 0.600 CB 1.040 Z: 12 10.977 1.427 0.733 0.854 0.909 0.818 N 1.087 7 residues pruned to eliminate duplicates Z: 7 3.430 1.311 0.394 0.497 0.833 0.667 CB 0.922 Z: 9 5.463 1.482 0.193 0.507 0.875 0.625 N 1.240 6 residues pruned to eliminate duplicates Z: 9 2.548 1.299 0.106 0.403 0.750 0.750 O 0.925 Z: 8 2.767 1.185 0.687 0.270 0.857 0.429 CB 0.793 Z: 6 2.347 1.287 -0.031 0.628 0.800 0.800 O 0.932 Z: 7 3.116 1.319 0.707 0.318 0.667 0.500 C 1.035 Z: 9 3.929 1.659 -0.063 0.482 0.875 0.750 CB 1.041 10 residues pruned to eliminate duplicates 6 1.165 1.229 0.318 0.312 0.800 0.400 CB 0.495 ? Z: 8 2.212 1.426 0.205 0.228 0.714 0.429 CB 0.935 Z: 6 3.000 1.424 0.280 0.296 0.800 0.800 N 1.156 Z: 14 9.501 1.592 0.612 0.652 1.000 0.846 CB 0.891 15 residues pruned to eliminate duplicates Z: 6 5.014 1.408 0.837 0.488 0.800 0.600 CA 1.097 Z: 11 8.774 1.435 0.863 0.852 0.800 0.700 CB 0.959 10 residues pruned to eliminate duplicates Z: 13 8.921 1.572 0.807 0.768 0.667 0.333 CB 1.072 13 residues pruned to eliminate duplicates Z: 8 4.482 1.512 0.449 0.455 0.714 0.286 CB 1.133 Z: 7 5.156 1.339 0.587 0.505 0.833 0.667 N 1.184 7 residues pruned to eliminate duplicates Z: 8 2.897 1.364 0.401 0.320 0.714 0.286 CB 0.977 7 1.385 1.527 -0.074 0.270 0.500 0.500 CB 1.040 ? Z: 10 7.835 1.520 0.579 0.905 1.000 0.667 CB 0.775 Z: 7 3.380 1.455 0.954 0.777 0.833 0.500 CB 0.456 7 residues pruned to eliminate duplicates 308 residues left after pruning, divided into chains as follows: A: 17 B: 17 C: 8 D: 6 E: 6 F: 7 G: 9 H: 6 I: 6 J: 6 K: 8 L: 7 M: 9 N: 13 O: 10 P: 7 Q: 8 R: 6 S: 7 T: 6 U: 8 V: 7 W: 6 X: 13 Y: 8 Z: 13 Z: 12 Z: 17 Z: 6 Z: 18 Z: 21 Z: 10 CC for partial structure against native data = 36.22 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.401, Connect. = 0.571 for dens.mod. cycle 1 = 0.300, Contrast = 0.484, Connect. = 0.616 for dens.mod. cycle 2 = 0.300, Contrast = 0.556, Connect. = 0.665 for dens.mod. cycle 3 = 0.300, Contrast = 0.561, Connect. = 0.676 for dens.mod. cycle 4 = 0.300, Contrast = 0.567, Connect. = 0.683 for dens.mod. cycle 5 = 0.300, Contrast = 0.566, Connect. = 0.688 for dens.mod. cycle 6 = 0.300, Contrast = 0.569, Connect. = 0.691 for dens.mod. cycle 7 = 0.300, Contrast = 0.568, Connect. = 0.694 for dens.mod. cycle 8 = 0.300, Contrast = 0.570, Connect. = 0.696 for dens.mod. cycle 9 = 0.300, Contrast = 0.569, Connect. = 0.698 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1911 peaks > 0.5 sigma used to seed fragment search Space for about 932 unique residues taking solvent into account 352 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 9.889 1.886 0.664 0.893 1.000 0.875 CB 0.800 B: 10 9.555 1.861 0.527 0.888 0.889 0.778 CB 0.908 9 residues pruned to eliminate duplicates C: 9 10.251 1.677 0.555 0.807 0.875 0.750 CB 1.215 D: 8 12.999 1.951 0.441 0.824 1.000 0.857 CB 1.320 8 residues pruned to eliminate duplicates E: 8 10.720 1.994 0.401 0.805 1.000 1.000 CB 1.111 9 residues pruned to eliminate duplicates F: 10 4.762 2.024 -0.074 0.444 0.889 0.444 CB 1.010 G: 15 6.128 1.597 0.508 0.812 0.929 0.786 CB 0.558 H: 9 3.980 1.540 0.327 0.523 0.750 0.500 N 0.897 I: 7 5.873 1.751 0.629 0.880 0.833 0.667 CB 0.731 8 residues pruned to eliminate duplicates J: 15 16.128 1.782 0.319 0.834 1.000 0.857 O 1.375 K: 6 7.368 1.549 0.619 0.542 1.000 0.600 N 1.261 7 1.679 1.852 -0.235 0.361 0.833 0.500 CB 0.674 ? L: 8 4.813 1.717 0.027 0.589 1.000 0.857 CB 0.948 M: 6 5.936 1.644 0.398 0.632 0.800 0.800 CB 1.275 N: 9 9.568 1.832 0.714 0.775 0.875 0.750 CB 0.966 9 residues pruned to eliminate duplicates O: 16 9.994 1.618 0.329 0.845 0.933 0.733 CB 0.956 P: 9 4.188 1.571 0.103 0.552 0.875 0.750 CB 0.928 Q: 6 3.631 1.459 0.802 0.355 0.800 0.600 CB 0.903 R: 8 10.413 1.902 0.554 0.603 0.857 0.714 CB 1.409 7 residues pruned to eliminate duplicates S: 6 10.052 1.632 1.192 0.832 1.000 0.600 CB 0.943 T: 8 12.130 1.737 0.761 0.861 0.857 0.857 N 1.284 8 residues pruned to eliminate duplicates U: 7 2.854 1.547 0.554 0.365 0.833 0.833 CB 0.672 V: 8 7.099 1.667 0.653 0.743 0.714 0.571 CB 1.097 W: 8 9.567 1.797 0.618 0.775 0.857 0.714 CB 1.137 X: 10 11.032 1.828 0.679 0.907 0.889 0.778 CB 0.958 8 residues pruned to eliminate duplicates Y: 6 5.088 1.896 0.421 0.513 0.600 0.400 CB 1.389 5 residues pruned to eliminate duplicates Z: 10 8.357 1.813 0.690 0.493 0.667 0.556 CB 1.373 10 residues pruned to eliminate duplicates Z: 10 13.391 1.823 0.689 0.922 1.000 1.000 CB 1.019 Z: 8 6.305 1.679 0.489 0.771 0.714 0.429 CB 1.050 7 residues pruned to eliminate duplicates Z: 8 6.924 1.646 0.650 0.629 0.857 0.571 CB 0.996 8 residues pruned to eliminate duplicates Z: 6 2.851 1.395 0.871 0.505 0.800 0.400 N 0.608 Z: 10 4.041 1.670 0.329 0.271 0.778 0.222 CB 1.013 Z: 7 4.745 1.374 0.814 0.717 0.833 0.500 CB 0.767 Z: 11 16.537 1.835 0.513 0.878 1.000 0.900 CB 1.366 11 residues pruned to eliminate duplicates Z: 6 6.096 1.622 0.540 0.407 1.000 0.800 N 1.203 Z: 9 9.539 1.550 0.568 0.832 0.875 0.625 N 1.191 7 1.920 1.489 0.037 0.263 0.667 0.500 CB 0.998 ? Z: 8 5.392 1.645 1.154 0.615 0.857 0.714 CB 0.602 Z: 10 5.918 1.440 0.596 0.670 0.889 0.667 CB 0.825 8 residues pruned to eliminate duplicates Z: 11 3.521 1.417 0.516 0.752 0.900 0.800 CB 0.460 11 residues pruned to eliminate duplicates Z: 6 8.675 1.682 0.677 0.762 1.000 0.400 O 1.090 Z: 6 7.610 1.712 0.582 0.668 0.800 0.800 CB 1.345 Z: 10 5.494 1.618 0.837 0.501 0.778 0.667 CB 0.792 Z: 6 2.336 1.403 -0.057 0.419 0.800 0.400 O 1.073 Z: 10 4.679 1.834 -0.052 0.384 0.778 0.333 CB 1.305 Z: 7 3.349 1.518 0.004 0.485 0.833 0.500 N 1.092 Z: 11 9.493 1.681 0.898 0.791 0.800 0.300 N 0.911 11 residues pruned to eliminate duplicates Z: 7 3.077 1.393 0.699 0.622 0.667 0.667 CB 0.709 7 residues pruned to eliminate duplicates 6 0.969 1.339 0.656 0.310 0.400 0.400 CB 0.603 ? Z: 6 4.851 1.435 0.602 0.495 1.000 0.800 O 0.948 Z: 6 5.384 1.966 -0.243 0.719 1.000 1.000 CB 1.327 6 residues pruned to eliminate duplicates Z: 7 3.052 1.579 0.441 0.284 0.667 0.500 CB 1.048 7 residues pruned to eliminate duplicates Z: 10 2.399 1.418 0.631 0.245 0.556 0.333 CB 0.836 Z: 11 6.491 1.471 0.827 0.513 0.800 0.600 CB 0.942 Z: 7 5.047 1.692 0.580 0.749 0.500 0.500 O 1.234 7 residues pruned to eliminate duplicates Z: 6 6.420 1.566 0.274 0.687 1.000 1.000 CB 1.213 7 1.982 1.170 0.180 0.332 0.833 0.500 O 0.845 ? Z: 6 3.804 1.353 0.225 0.604 0.800 0.600 O 1.161 Z: 12 14.405 1.654 0.927 0.725 0.818 0.727 N 1.359 12 residues pruned to eliminate duplicates Z: 7 3.142 1.720 -0.045 0.702 1.000 0.833 CB 0.650 14 residues pruned to eliminate duplicates Z: 6 2.654 1.659 0.034 0.315 0.800 0.800 CB 1.062 6 residues pruned to eliminate duplicates Z: 6 6.182 1.759 0.569 0.716 1.000 0.600 CB 0.824 Z: 6 4.104 1.419 0.778 0.449 0.800 0.600 CB 0.958 Z: 11 6.720 1.757 0.393 0.442 0.900 0.600 CB 1.024 Z: 7 5.561 1.717 0.471 0.899 1.000 0.833 CB 0.642 9 residues pruned to eliminate duplicates Z: 7 6.047 1.809 0.609 0.707 0.833 0.500 CB 0.843 7 residues pruned to eliminate duplicates Z: 7 4.403 1.876 -0.138 0.490 1.000 0.333 CB 1.123 9 residues pruned to eliminate duplicates Z: 6 4.781 1.868 0.052 0.716 1.000 0.800 CB 0.895 6 residues pruned to eliminate duplicates Z: 9 3.258 1.391 0.307 0.319 0.875 0.500 CB 0.883 Z: 8 15.000 1.914 0.768 0.865 1.000 1.000 CB 1.228 8 residues pruned to eliminate duplicates Z: 7 3.446 1.441 0.192 0.481 0.833 0.500 CB 1.002 6 1.577 1.338 0.049 0.218 1.000 0.400 CB 0.700 ? Z: 6 9.976 1.694 0.673 0.711 1.000 0.600 CB 1.300 6 residues pruned to eliminate duplicates Z: 10 8.109 1.571 0.319 0.485 1.000 0.667 N 1.324 Z: 10 3.394 1.554 0.501 0.356 0.556 0.444 CB 1.020 Z: 7 2.037 1.083 0.565 0.508 0.667 0.500 O 0.730 Z: 7 8.342 1.429 0.852 0.897 1.000 1.000 O 0.922 Z: 7 4.059 1.729 -0.181 0.739 1.000 1.000 CB 0.945 Z: 7 5.785 1.664 0.761 0.557 0.833 0.500 CB 0.916 7 residues pruned to eliminate duplicates Z: 11 3.393 1.441 0.461 0.379 0.700 0.300 N 0.829 Z: 11 2.194 1.369 0.308 0.266 0.700 0.400 CB 0.722 Z: 6 4.397 1.561 0.593 0.466 0.800 0.400 CB 1.023 Z: 10 5.155 1.594 0.490 0.697 0.889 0.556 CB 0.680 10 residues pruned to eliminate duplicates Z: 6 2.268 1.211 0.554 0.287 0.800 0.600 CB 0.856 Z: 7 2.263 1.315 -0.067 0.567 0.667 0.500 O 1.059 Z: 10 2.520 1.294 0.406 0.389 0.667 0.556 CB 0.779 Z: 9 9.133 1.666 0.380 0.855 1.000 0.500 O 1.037 9 residues pruned to eliminate duplicates 6 0.598 1.414 0.362 0.357 0.400 0.400 N 0.405 ? 8 1.464 1.260 0.157 0.220 0.571 0.286 CB 0.922 ? Z: 6 3.958 1.786 -0.156 0.430 1.000 0.200 O 1.264 6 residues pruned to eliminate duplicates Z: 22 13.850 1.619 0.388 0.732 0.952 0.714 CB 1.146 26 residues pruned to eliminate duplicates Z: 6 5.293 1.490 0.285 0.833 1.000 0.800 CB 0.927 Z: 6 4.428 1.389 0.304 0.755 1.000 0.800 O 0.871 Z: 6 2.498 1.425 0.213 0.258 0.800 0.400 N 1.067 Z: 7 3.736 1.520 0.377 0.306 0.833 0.667 CB 1.084 Using tripeptides from previous cycle as seeds Z: 6 8.295 1.852 0.219 0.779 1.000 0.800 CB 1.285 6 residues pruned to eliminate duplicates Z: 8 7.317 1.725 0.037 0.805 1.000 0.286 CB 1.184 8 residues pruned to eliminate duplicates Z: 12 8.938 1.562 0.312 0.644 1.000 0.636 O 1.149 12 residues pruned to eliminate duplicates Z: 10 8.629 1.668 0.225 0.744 0.889 0.444 O 1.273 10 residues pruned to eliminate duplicates Z: 13 8.487 1.623 0.740 0.499 0.750 0.167 CB 1.158 13 residues pruned to eliminate duplicates Z: 15 4.548 1.696 0.409 0.329 0.500 0.357 CB 1.227 16 residues pruned to eliminate duplicates Z: 21 14.410 1.523 0.497 0.856 1.000 0.650 CB 1.042 18 residues pruned to eliminate duplicates Z: 16 11.800 1.603 0.757 0.828 0.800 0.333 CB 1.018 16 residues pruned to eliminate duplicates Z: 20 10.061 1.524 0.714 0.581 0.789 0.474 N 1.036 20 residues pruned to eliminate duplicates Z: 12 4.303 1.643 0.295 0.459 0.545 0.364 CB 1.166 12 residues pruned to eliminate duplicates Z: 19 13.015 1.640 0.549 0.830 0.944 0.722 CB 0.961 19 residues pruned to eliminate duplicates Z: 9 6.094 1.588 0.408 0.748 0.875 0.750 CB 0.882 9 residues pruned to eliminate duplicates Z: 18 11.521 1.635 0.441 0.818 0.882 0.765 CB 1.020 18 residues pruned to eliminate duplicates Z: 21 14.444 1.616 0.662 0.739 0.900 0.650 CB 1.079 23 residues pruned to eliminate duplicates Z: 16 14.135 1.725 0.673 0.905 0.933 0.733 CB 0.965 15 residues pruned to eliminate duplicates Z: 8 8.046 1.952 0.093 0.868 1.000 1.000 CB 1.042 8 residues pruned to eliminate duplicates Z: 9 7.929 1.869 0.326 0.750 0.875 0.750 CB 1.034 9 residues pruned to eliminate duplicates Z: 11 7.686 1.834 0.299 0.618 0.900 0.500 CB 1.014 11 residues pruned to eliminate duplicates Z: 15 7.658 1.635 0.457 0.622 0.786 0.643 CB 0.974 15 residues pruned to eliminate duplicates Z: 9 10.573 1.913 0.413 0.875 0.875 0.750 CB 1.149 9 residues pruned to eliminate duplicates Z: 9 8.609 1.919 0.182 0.830 0.875 0.625 CB 1.153 9 residues pruned to eliminate duplicates Z: 6 5.043 1.429 0.660 0.478 1.000 0.600 CB 0.972 Z: 6 4.329 1.307 0.510 0.440 1.000 0.800 O 1.044 5 residues pruned to eliminate duplicates Z: 7 6.807 1.775 0.448 0.740 0.833 0.500 CB 1.047 7 residues pruned to eliminate duplicates Z: 13 4.456 1.592 0.093 0.519 0.917 0.583 CB 0.792 13 residues pruned to eliminate duplicates Z: 9 6.198 1.711 0.251 0.689 0.875 0.375 CB 0.984 7 residues pruned to eliminate duplicates Z: 9 8.970 1.732 0.416 0.849 0.875 0.875 CB 1.095 9 residues pruned to eliminate duplicates Z: 10 6.114 1.665 0.373 0.675 0.889 0.667 CB 0.854 10 residues pruned to eliminate duplicates Z: 8 8.034 1.833 0.359 0.863 0.857 0.714 CB 1.043 8 residues pruned to eliminate duplicates Z: 9 9.048 1.719 0.483 0.758 1.000 0.750 CB 0.998 11 residues pruned to eliminate duplicates Z: 6 3.770 1.428 -0.186 0.839 1.000 0.800 CB 1.083 Z: 9 3.599 1.382 0.092 0.517 0.750 0.625 N 1.105 5 residues pruned to eliminate duplicates Z: 11 12.055 1.675 0.422 0.788 1.000 0.600 CB 1.243 7 residues pruned to eliminate duplicates Z: 8 6.214 1.674 0.232 0.716 0.857 0.571 N 1.093 8 residues pruned to eliminate duplicates Z: 7 7.747 1.877 0.350 0.833 0.833 0.833 CB 1.124 7 residues pruned to eliminate duplicates Z: 10 7.983 1.833 0.410 0.534 0.778 0.333 CB 1.281 10 residues pruned to eliminate duplicates Z: 7 12.833 1.825 0.345 0.793 1.000 0.667 CB 1.650 7 residues pruned to eliminate duplicates 6 1.606 1.481 -0.074 0.666 0.800 0.800 CB 0.562 ? Z: 7 5.100 1.704 -0.163 0.717 1.000 0.833 O 1.199 6 residues pruned to eliminate duplicates Z: 6 3.180 1.166 0.886 0.778 1.000 0.800 CB 0.506 Z: 11 10.255 1.777 0.242 0.900 1.000 0.900 CB 1.050 10 residues pruned to eliminate duplicates Z: 12 10.474 1.682 0.493 0.879 1.000 0.818 CB 0.911 12 residues pruned to eliminate duplicates Z: 9 10.185 1.905 0.504 0.769 0.875 0.750 CB 1.132 9 residues pruned to eliminate duplicates Z: 13 9.433 1.699 0.685 0.512 0.833 0.667 CB 1.128 6 residues pruned to eliminate duplicates Z: 9 8.189 1.756 0.602 0.818 0.750 0.375 CB 1.042 9 residues pruned to eliminate duplicates Z: 10 6.442 1.748 0.783 0.622 0.556 0.333 CB 1.105 10 residues pruned to eliminate duplicates Z: 14 12.191 1.681 0.564 0.700 0.923 0.462 CB 1.161 11 residues pruned to eliminate duplicates Z: 11 12.967 1.813 0.828 0.927 0.900 0.700 CB 0.963 11 residues pruned to eliminate duplicates Z: 13 9.825 1.691 0.608 0.764 1.000 0.333 CB 0.825 14 residues pruned to eliminate duplicates Z: 10 14.400 1.821 0.965 0.910 1.000 0.444 CB 0.952 10 residues pruned to eliminate duplicates Z: 11 6.479 1.480 0.646 0.707 0.800 0.200 CB 0.871 11 residues pruned to eliminate duplicates Z: 9 4.143 1.402 0.577 0.435 0.750 0.375 N 0.945 Z: 6 2.496 1.229 0.839 0.650 0.600 0.200 CB 0.716 6 residues pruned to eliminate duplicates Z: 8 3.093 1.403 0.238 0.307 0.714 0.286 N 1.168 Z: 10 11.785 1.633 0.570 0.803 0.889 0.556 CB 1.323 18 residues pruned to eliminate duplicates Z: 12 10.747 1.519 0.491 0.812 1.000 0.636 CB 1.091 10 residues pruned to eliminate duplicates Z: 8 10.564 1.749 0.570 0.822 0.857 0.714 CB 1.284 8 residues pruned to eliminate duplicates Z: 9 8.051 1.733 0.377 0.704 0.750 0.375 CB 1.322 9 residues pruned to eliminate duplicates Z: 7 5.555 1.808 0.622 0.674 0.667 0.500 CB 0.988 7 residues pruned to eliminate duplicates Z: 13 6.200 1.597 0.467 0.468 0.667 0.333 CB 1.183 13 residues pruned to eliminate duplicates Z: 12 12.173 1.659 0.752 0.679 0.909 0.636 N 1.178 12 residues pruned to eliminate duplicates Z: 10 9.231 1.629 0.424 0.842 0.889 0.778 O 1.112 10 residues pruned to eliminate duplicates Z: 8 9.288 1.740 0.401 0.796 1.000 0.857 CB 1.110 8 residues pruned to eliminate duplicates Z: 6 5.562 2.008 0.139 0.713 1.000 1.000 CB 0.897 10 residues pruned to eliminate duplicates Z: 6 3.301 1.872 -0.155 0.574 1.000 1.000 CB 0.870 5 residues pruned to eliminate duplicates Z: 9 3.475 1.799 -0.060 0.409 1.000 0.625 CB 0.799 5 residues pruned to eliminate duplicates Z: 8 2.496 1.399 0.600 0.827 0.857 0.857 CB 0.371 Z: 12 8.689 1.508 0.536 0.904 1.000 0.909 CB 0.805 6 residues pruned to eliminate duplicates Z: 12 9.434 1.523 0.878 0.833 1.000 0.909 CB 0.746 12 residues pruned to eliminate duplicates Z: 11 7.903 1.496 0.582 0.883 1.000 1.000 CB 0.763 19 residues pruned to eliminate duplicates Z: 12 8.771 1.484 0.924 0.669 0.818 0.636 CB 0.968 10 residues pruned to eliminate duplicates Z: 11 10.148 1.516 0.700 0.897 0.900 0.600 CB 0.991 11 residues pruned to eliminate duplicates Z: 12 8.411 1.515 0.731 0.828 0.909 0.545 CB 0.801 12 residues pruned to eliminate duplicates Z: 6 7.552 1.458 0.949 0.861 0.800 0.800 CB 1.092 6 residues pruned to eliminate duplicates Z: 8 12.911 1.496 1.034 0.888 1.000 0.857 CB 1.156 8 residues pruned to eliminate duplicates Z: 15 9.027 1.597 0.314 0.688 0.857 0.429 N 1.129 12 residues pruned to eliminate duplicates Z: 12 13.237 1.755 0.545 0.864 0.818 0.636 N 1.319 12 residues pruned to eliminate duplicates Z: 18 12.949 1.720 0.479 0.584 0.882 0.353 CB 1.290 24 residues pruned to eliminate duplicates Z: 16 12.153 1.617 0.562 0.793 0.800 0.467 N 1.201 16 residues pruned to eliminate duplicates Z: 9 7.712 1.701 0.652 0.386 0.875 0.375 CB 1.251 9 residues pruned to eliminate duplicates Z: 19 18.457 1.686 0.634 0.744 1.000 0.611 N 1.270 18 residues pruned to eliminate duplicates Z: 17 18.781 1.744 0.767 0.844 0.875 0.500 N 1.296 26 residues pruned to eliminate duplicates Z: 17 19.849 1.648 0.871 0.861 1.000 0.562 CB 1.182 17 residues pruned to eliminate duplicates Z: 16 13.238 1.750 0.601 0.672 0.800 0.600 CB 1.301 16 residues pruned to eliminate duplicates Z: 20 15.060 1.719 0.567 0.715 0.947 0.684 N 1.114 20 residues pruned to eliminate duplicates Z: 16 19.193 1.775 0.882 0.829 0.933 0.667 N 1.196 18 residues pruned to eliminate duplicates Z: 18 14.240 1.671 0.653 0.871 0.882 0.706 CB 1.033 18 residues pruned to eliminate duplicates Z: 15 12.689 1.658 0.601 0.692 0.857 0.571 CB 1.251 15 residues pruned to eliminate duplicates Z: 20 14.653 1.727 0.593 0.795 0.895 0.526 CB 1.055 20 residues pruned to eliminate duplicates Z: 16 19.563 1.766 0.741 0.863 1.000 0.800 CB 1.206 16 residues pruned to eliminate duplicates Z: 22 10.925 1.605 0.769 0.400 0.857 0.333 N 1.089 22 residues pruned to eliminate duplicates Z: 8 5.169 1.356 0.637 0.498 1.000 0.286 CB 0.882 Z: 8 8.321 1.388 0.960 0.851 1.000 0.857 N 0.856 13 residues pruned to eliminate duplicates Z: 6 5.692 1.693 0.413 0.677 0.800 0.400 CB 1.130 6 residues pruned to eliminate duplicates Z: 7 7.900 1.712 0.270 0.887 0.833 0.500 CB 1.283 5 residues pruned to eliminate duplicates Z: 7 7.812 1.602 0.546 0.877 0.833 0.500 N 1.122 7 residues pruned to eliminate duplicates Z: 9 8.027 1.558 0.591 0.847 0.875 0.625 CB 0.971 9 residues pruned to eliminate duplicates Z: 6 4.207 1.471 0.841 0.739 0.600 0.400 N 0.935 Z: 8 8.450 1.612 0.563 0.853 1.000 0.714 CB 0.937 14 residues pruned to eliminate duplicates 243 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 11 D: 6 E: 6 F: 6 G: 9 H: 6 I: 10 J: 6 K: 6 L: 9 M: 23 N: 6 O: 7 P: 8 Q: 10 R: 13 S: 8 T: 20 U: 12 V: 12 W: 28 X: 8 CC for partial structure against native data = 36.80 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.466, Connect. = 0.569 for dens.mod. cycle 1 = 0.300, Contrast = 0.541, Connect. = 0.613 for dens.mod. cycle 2 = 0.300, Contrast = 0.603, Connect. = 0.658 for dens.mod. cycle 3 = 0.300, Contrast = 0.602, Connect. = 0.667 for dens.mod. cycle 4 = 0.300, Contrast = 0.600, Connect. = 0.674 for dens.mod. cycle 5 = 0.300, Contrast = 0.596, Connect. = 0.678 for dens.mod. cycle 6 = 0.300, Contrast = 0.593, Connect. = 0.682 for dens.mod. cycle 7 = 0.300, Contrast = 0.590, Connect. = 0.685 for dens.mod. cycle 8 = 0.300, Contrast = 0.588, Connect. = 0.687 for dens.mod. cycle 9 = 0.300, Contrast = 0.586, Connect. = 0.689 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2084 peaks > 0.5 sigma used to seed fragment search Space for about 932 unique residues taking solvent into account 325 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 8.904 1.770 0.327 0.815 0.875 0.625 CB 1.165 B: 6 10.004 2.083 0.700 0.828 1.000 0.800 CB 0.951 C: 6 2.279 1.586 0.306 0.369 0.600 0.400 N 0.943 D: 16 13.197 1.855 0.264 0.776 0.933 0.667 O 1.221 E: 11 16.500 1.983 0.360 0.915 1.000 0.900 CB 1.367 F: 6 4.333 1.678 0.289 0.856 1.000 0.800 CB 0.661 6 1.611 1.624 0.398 0.300 0.400 0.400 CB 0.992 ? G: 10 13.650 2.019 0.292 0.876 1.000 1.000 CB 1.268 6 residues pruned to eliminate duplicates H: 8 14.296 1.930 0.466 0.876 1.000 0.857 CB 1.388 7 residues pruned to eliminate duplicates I: 8 7.698 1.937 0.787 0.736 0.857 0.714 CB 0.793 J: 21 15.281 1.822 0.193 0.908 0.950 0.900 CB 1.175 17 residues pruned to eliminate duplicates K: 9 12.287 1.852 0.336 0.870 1.000 0.875 CB 1.282 L: 9 12.513 2.069 0.500 0.862 0.875 0.875 CB 1.196 10 residues pruned to eliminate duplicates M: 17 14.831 1.818 0.454 0.755 0.812 0.688 N 1.376 13 residues pruned to eliminate duplicates N: 19 17.245 1.752 0.755 0.868 0.833 0.667 N 1.159 17 residues pruned to eliminate duplicates O: 8 9.175 1.871 0.213 0.882 0.857 0.714 CB 1.290 P: 18 21.047 1.947 0.527 0.913 0.941 0.765 CB 1.291 18 residues pruned to eliminate duplicates Q: 7 4.739 1.766 0.283 0.609 0.667 0.500 CB 1.156 7 residues pruned to eliminate duplicates R: 6 3.427 1.867 0.092 0.473 0.600 0.400 CB 1.288 6 residues pruned to eliminate duplicates 6 0.808 1.491 0.509 0.100 0.400 0.400 CB 0.669 ? S: 10 12.542 2.023 0.178 0.842 1.000 0.889 CB 1.307 9 residues pruned to eliminate duplicates T: 6 4.278 1.824 0.311 0.699 0.800 0.400 CB 0.834 6 residues pruned to eliminate duplicates U: 6 2.558 1.535 -0.084 0.426 0.800 0.600 CB 1.098 V: 15 16.974 1.880 0.526 0.867 0.929 0.714 CB 1.246 15 residues pruned to eliminate duplicates W: 8 3.418 1.572 0.002 0.439 0.857 0.714 N 1.019 X: 8 5.523 1.551 0.593 0.528 0.857 0.429 CB 0.959 5 residues pruned to eliminate duplicates Y: 7 6.538 1.575 0.422 0.793 1.000 0.833 CB 0.922 Z: 9 12.269 2.065 0.406 0.863 1.000 0.875 CB 1.096 8 residues pruned to eliminate duplicates Z: 16 15.355 1.875 0.491 0.858 0.800 0.800 CB 1.305 16 residues pruned to eliminate duplicates Z: 6 3.268 1.413 0.792 0.325 0.800 0.600 CB 0.875 Z: 6 5.905 1.615 0.549 0.722 1.000 0.600 CB 0.864 Z: 18 19.238 1.934 0.337 0.880 1.000 0.941 CB 1.308 15 residues pruned to eliminate duplicates 6 1.683 1.802 0.020 0.743 1.000 0.600 CB 0.329 ? Z: 6 5.452 1.721 0.334 0.771 1.000 0.800 CB 0.835 Z: 8 2.384 1.439 -0.273 0.484 0.857 0.571 CB 1.021 6 residues pruned to eliminate duplicates Z: 11 12.769 2.014 0.226 0.887 1.000 0.800 CB 1.178 9 residues pruned to eliminate duplicates Z: 11 8.241 1.812 0.493 0.641 0.700 0.400 CB 1.206 11 residues pruned to eliminate duplicates Z: 8 4.878 1.697 0.731 0.145 0.714 0.286 O 1.361 Z: 6 2.981 1.767 0.916 0.332 0.600 0.400 CB 0.788 6 residues pruned to eliminate duplicates Z: 6 5.465 1.818 0.628 0.727 0.800 0.400 CB 0.841 6 residues pruned to eliminate duplicates Z: 15 7.154 1.704 0.393 0.330 0.786 0.500 CB 1.234 15 residues pruned to eliminate duplicates Z: 8 9.436 1.874 0.173 0.826 1.000 0.857 CB 1.224 9 residues pruned to eliminate duplicates Z: 8 7.778 1.686 0.914 0.611 0.714 0.429 N 1.147 Z: 15 12.614 1.900 0.458 0.860 0.786 0.643 CB 1.139 15 residues pruned to eliminate duplicates Z: 10 8.397 1.782 0.552 0.652 0.778 0.222 CB 1.129 10 residues pruned to eliminate duplicates Z: 19 17.653 1.855 0.623 0.924 0.944 0.833 CB 1.027 19 residues pruned to eliminate duplicates 8 1.876 1.432 0.933 0.214 0.429 0.286 N 0.838 ? Z: 11 6.727 1.606 0.652 0.373 0.800 0.600 CB 1.147 11 residues pruned to eliminate duplicates Z: 15 14.533 1.865 0.587 0.811 0.786 0.643 CB 1.274 15 residues pruned to eliminate duplicates Z: 6 2.016 1.372 0.152 0.300 0.800 0.800 CB 0.891 Z: 10 8.528 1.714 0.267 0.708 1.000 0.444 CB 1.083 10 residues pruned to eliminate duplicates Z: 7 3.824 1.782 0.209 0.684 0.833 0.167 CB 0.734 Z: 13 18.595 1.923 0.861 0.843 0.917 0.750 CB 1.219 13 residues pruned to eliminate duplicates Z: 6 5.527 1.701 0.539 0.658 1.000 0.400 CB 0.816 6 residues pruned to eliminate duplicates Z: 6 6.075 1.793 0.318 0.587 0.800 0.600 CB 1.321 Z: 9 6.489 1.605 0.374 0.795 1.000 0.625 CB 0.803 Z: 6 5.957 1.757 0.164 0.869 1.000 1.000 CB 0.951 6 residues pruned to eliminate duplicates Z: 8 3.790 1.481 0.255 0.795 0.857 0.714 CB 0.694 Z: 6 5.241 1.594 0.754 0.822 1.000 1.000 CB 0.634 Z: 8 3.824 1.539 0.615 0.265 0.714 0.286 N 1.064 Z: 7 3.805 1.220 0.215 0.730 1.000 0.500 N 0.852 Z: 11 12.623 1.951 0.235 0.870 1.000 0.700 CB 1.209 10 residues pruned to eliminate duplicates Z: 19 20.527 1.815 0.567 0.896 1.000 0.778 CB 1.219 19 residues pruned to eliminate duplicates Z: 6 2.430 1.483 -0.137 0.705 1.000 0.800 N 0.705 Z: 18 19.963 1.832 0.771 0.892 1.000 0.588 CB 1.072 18 residues pruned to eliminate duplicates Z: 16 16.541 1.922 0.364 0.878 1.000 1.000 CB 1.182 16 residues pruned to eliminate duplicates Z: 6 2.235 1.423 0.406 0.298 0.600 0.400 N 1.044 Z: 6 6.394 1.904 0.087 0.740 1.000 1.000 CB 1.114 Z: 13 12.524 1.794 0.846 0.870 0.833 0.500 N 0.956 13 residues pruned to eliminate duplicates Z: 6 5.382 1.685 0.147 0.748 0.800 0.800 CB 1.247 6 residues pruned to eliminate duplicates Z: 8 7.991 1.731 0.408 0.685 0.857 0.714 O 1.221 8 residues pruned to eliminate duplicates Z: 7 2.373 1.620 -0.254 0.531 0.667 0.667 CB 1.166 Z: 9 2.440 1.587 0.175 0.422 0.625 0.500 CB 0.802 Z: 8 2.939 1.647 -0.083 0.538 1.000 0.714 CB 0.709 Z: 8 3.943 1.360 0.954 0.505 0.857 0.429 N 0.651 Z: 10 7.391 1.680 0.292 0.533 1.000 0.778 CB 1.099 Z: 9 6.403 1.629 0.357 0.674 0.875 0.375 CB 0.997 Z: 10 5.776 1.660 0.528 0.426 0.889 0.333 CB 0.922 Z: 6 4.914 1.711 0.176 0.450 1.000 0.800 N 1.150 Z: 7 2.703 1.535 0.149 0.541 0.833 0.667 CB 0.721 Z: 11 3.382 1.535 0.556 0.384 0.900 0.400 CB 0.563 Z: 6 2.259 1.571 0.370 0.536 0.800 0.400 N 0.566 Using tripeptides from previous cycle as seeds Z: 6 4.300 1.507 0.125 0.716 0.800 0.600 N 1.167 Z: 10 14.877 2.063 0.159 0.873 1.000 0.889 O 1.511 10 residues pruned to eliminate duplicates Z: 9 12.562 2.054 0.355 0.841 1.000 0.750 CB 1.190 9 residues pruned to eliminate duplicates Z: 9 8.721 1.855 0.208 0.761 0.875 0.875 CB 1.247 9 residues pruned to eliminate duplicates Z: 10 14.733 2.058 0.271 0.756 1.000 0.889 CB 1.495 10 residues pruned to eliminate duplicates Z: 11 10.743 1.963 0.264 0.612 0.900 0.600 CB 1.368 11 residues pruned to eliminate duplicates Z: 10 14.402 2.116 0.538 0.918 0.889 0.889 CB 1.171 10 residues pruned to eliminate duplicates Z: 11 15.356 2.011 0.510 0.820 1.000 0.800 CB 1.211 11 residues pruned to eliminate duplicates Z: 10 14.328 2.052 0.455 0.911 1.000 0.889 CB 1.134 10 residues pruned to eliminate duplicates Z: 8 4.506 1.516 0.249 0.594 0.857 0.714 CB 0.960 Z: 6 8.190 1.620 0.452 0.634 1.000 0.200 O 1.374 6 residues pruned to eliminate duplicates Z: 7 9.045 1.955 0.529 0.687 1.000 0.500 CB 1.041 7 residues pruned to eliminate duplicates Z: 16 16.010 1.849 0.641 0.666 0.933 0.467 CB 1.252 16 residues pruned to eliminate duplicates Z: 16 17.369 1.942 0.435 0.881 1.000 0.800 CB 1.165 16 residues pruned to eliminate duplicates Z: 22 11.998 1.800 0.389 0.614 0.857 0.571 CB 1.097 23 residues pruned to eliminate duplicates Z: 18 19.140 1.876 0.473 0.876 0.882 0.706 CB 1.383 18 residues pruned to eliminate duplicates Z: 9 15.557 2.107 0.608 0.840 0.875 0.625 CB 1.384 9 residues pruned to eliminate duplicates Z: 17 15.160 1.959 0.443 0.813 0.812 0.750 CB 1.257 17 residues pruned to eliminate duplicates Z: 18 21.469 1.908 0.698 0.815 0.941 0.824 CB 1.299 23 residues pruned to eliminate duplicates Z: 11 13.459 2.086 0.503 0.845 0.800 0.800 CB 1.262 11 residues pruned to eliminate duplicates Z: 24 14.633 1.817 0.388 0.657 0.826 0.652 CB 1.266 18 residues pruned to eliminate duplicates Z: 18 17.037 1.909 0.473 0.838 0.882 0.647 CB 1.244 18 residues pruned to eliminate duplicates Z: 17 20.045 1.945 0.551 0.866 1.000 0.875 CB 1.216 17 residues pruned to eliminate duplicates Z: 17 21.191 1.996 0.684 0.869 0.938 0.875 CB 1.228 17 residues pruned to eliminate duplicates Z: 20 13.676 1.855 0.563 0.680 0.789 0.684 CB 1.162 20 residues pruned to eliminate duplicates Z: 18 15.954 1.891 0.573 0.784 0.882 0.588 CB 1.148 18 residues pruned to eliminate duplicates Z: 6 4.650 1.783 0.023 0.478 0.800 0.800 CB 1.457 6 residues pruned to eliminate duplicates 6 1.291 0.920 0.537 0.430 0.800 0.600 N 0.549 ? Z: 7 10.499 2.055 -0.029 0.811 1.000 0.833 N 1.639 7 residues pruned to eliminate duplicates Z: 7 12.079 1.785 0.848 0.872 1.000 0.833 CB 1.090 6 residues pruned to eliminate duplicates Z: 6 8.897 1.911 0.167 0.869 1.000 1.000 O 1.304 6 residues pruned to eliminate duplicates Z: 9 7.378 1.825 -0.115 0.662 1.000 0.750 N 1.390 9 residues pruned to eliminate duplicates Z: 10 8.685 1.811 0.136 0.688 0.889 0.667 CB 1.332 10 residues pruned to eliminate duplicates Z: 9 4.981 1.533 0.350 0.701 0.625 0.250 CB 1.134 8 residues pruned to eliminate duplicates Z: 7 2.497 1.334 0.405 0.362 0.667 0.333 N 0.946 Z: 8 6.338 1.744 0.055 0.710 0.857 0.714 O 1.255 8 residues pruned to eliminate duplicates Z: 9 10.723 1.776 0.435 0.608 1.000 0.500 CB 1.342 15 residues pruned to eliminate duplicates Z: 9 8.583 1.846 0.367 0.683 0.750 0.625 CB 1.356 9 residues pruned to eliminate duplicates Z: 7 9.337 1.905 0.026 0.717 1.000 0.667 O 1.602 7 residues pruned to eliminate duplicates Z: 8 7.487 1.899 0.369 0.502 0.714 0.714 N 1.521 8 residues pruned to eliminate duplicates Z: 7 8.560 1.950 0.439 0.684 0.833 0.500 N 1.263 7 residues pruned to eliminate duplicates Z: 6 9.657 1.986 0.223 0.764 1.000 0.600 N 1.406 6 residues pruned to eliminate duplicates Z: 7 8.296 2.046 0.024 0.720 0.833 0.333 N 1.590 7 residues pruned to eliminate duplicates Z: 8 13.416 1.902 0.350 0.814 1.000 0.571 CB 1.502 8 residues pruned to eliminate duplicates Z: 9 2.672 1.294 0.326 0.299 0.875 0.250 CB 0.788 Z: 10 7.863 1.850 0.011 0.572 0.889 0.667 N 1.471 7 residues pruned to eliminate duplicates Z: 8 11.816 2.013 0.127 0.855 1.000 0.857 O 1.453 8 residues pruned to eliminate duplicates Z: 17 10.842 1.888 0.271 0.612 0.875 0.688 CB 1.161 14 residues pruned to eliminate duplicates Z: 10 10.558 2.079 0.106 0.819 1.000 0.889 CB 1.161 10 residues pruned to eliminate duplicates Z: 7 5.199 1.971 0.693 0.332 0.667 0.500 CB 1.146 7 residues pruned to eliminate duplicates Z: 9 14.275 2.113 0.656 0.788 1.000 0.750 CB 1.120 9 residues pruned to eliminate duplicates Z: 8 8.744 2.052 0.229 0.629 0.857 0.571 CB 1.355 8 residues pruned to eliminate duplicates Z: 10 10.433 2.007 0.643 0.798 0.667 0.667 CB 1.219 10 residues pruned to eliminate duplicates Z: 9 5.935 1.847 0.837 0.422 0.500 0.125 CB 1.341 9 residues pruned to eliminate duplicates Z: 6 8.057 1.867 0.605 0.658 0.800 0.200 O 1.298 6 residues pruned to eliminate duplicates Z: 9 14.675 2.037 0.627 0.907 1.000 0.625 CB 1.113 11 residues pruned to eliminate duplicates Z: 7 4.764 1.745 0.908 0.851 0.667 0.500 CB 0.649 4 residues pruned to eliminate duplicates Z: 9 6.898 1.548 0.554 0.699 1.000 0.750 CB 0.846 9 residues pruned to eliminate duplicates Z: 6 4.295 1.700 0.408 0.477 0.800 0.400 O 1.027 Z: 7 3.971 1.799 0.470 0.237 0.667 0.333 N 1.248 6 residues pruned to eliminate duplicates Z: 9 9.733 1.830 0.678 0.468 0.875 0.250 N 1.323 7 residues pruned to eliminate duplicates Z: 9 9.413 1.908 0.489 0.560 0.750 0.250 N 1.474 9 residues pruned to eliminate duplicates Z: 9 6.392 1.833 0.345 0.612 0.625 0.250 CB 1.318 9 residues pruned to eliminate duplicates Z: 6 6.537 1.997 0.445 0.580 0.600 0.400 CB 1.564 6 residues pruned to eliminate duplicates Z: 9 10.273 1.735 0.713 0.673 0.875 0.750 N 1.191 8 residues pruned to eliminate duplicates Z: 10 9.495 1.654 0.357 0.835 0.889 0.778 O 1.187 9 residues pruned to eliminate duplicates Z: 11 5.132 1.613 -0.017 0.802 0.800 0.700 CB 0.983 9 residues pruned to eliminate duplicates Z: 7 3.964 1.508 0.786 0.640 0.667 0.333 CB 0.790 Z: 7 4.575 1.505 0.646 0.724 0.833 0.500 CB 0.739 7 residues pruned to eliminate duplicates Z: 6 3.031 1.479 0.432 0.664 0.800 0.600 CB 0.687 6 residues pruned to eliminate duplicates Z: 9 3.632 1.341 0.328 0.618 0.750 0.500 O 0.859 9 residues pruned to eliminate duplicates Z: 11 5.841 1.359 0.369 0.828 0.900 0.900 CB 0.830 7 residues pruned to eliminate duplicates Z: 11 4.698 1.543 0.456 0.504 0.700 0.600 CB 0.941 11 residues pruned to eliminate duplicates Z: 13 5.840 1.742 0.420 0.420 0.750 0.500 CB 0.988 13 residues pruned to eliminate duplicates Z: 10 4.141 1.726 0.218 0.369 0.667 0.444 CB 1.134 6 residues pruned to eliminate duplicates Z: 14 19.365 1.971 0.430 0.902 1.000 1.000 CB 1.360 18 residues pruned to eliminate duplicates Z: 11 13.112 1.867 0.372 0.783 0.900 0.500 N 1.402 11 residues pruned to eliminate duplicates Z: 10 13.287 2.008 0.448 0.881 0.889 0.556 CB 1.241 10 residues pruned to eliminate duplicates Z: 12 17.721 1.961 0.512 0.790 1.000 0.636 CB 1.396 12 residues pruned to eliminate duplicates Z: 11 16.299 2.051 0.377 0.869 1.000 0.800 CB 1.333 11 residues pruned to eliminate duplicates Z: 12 13.059 1.891 0.811 0.685 0.909 0.273 N 1.067 Z: 17 14.777 1.914 0.262 0.829 0.938 0.688 CB 1.227 29 residues pruned to eliminate duplicates Z: 10 15.930 2.056 0.621 0.865 0.889 0.778 CB 1.313 10 residues pruned to eliminate duplicates Z: 14 15.455 2.000 0.272 0.749 0.923 0.769 N 1.461 14 residues pruned to eliminate duplicates Z: 15 22.140 1.980 0.786 0.803 0.929 0.500 CB 1.382 16 residues pruned to eliminate duplicates Z: 16 23.859 1.823 0.856 0.860 1.000 0.867 CB 1.339 15 residues pruned to eliminate duplicates Z: 14 19.801 1.904 0.978 0.786 0.846 0.538 CB 1.340 14 residues pruned to eliminate duplicates Z: 18 15.680 1.843 0.449 0.707 0.882 0.647 N 1.337 18 residues pruned to eliminate duplicates Z: 13 8.056 1.657 0.512 0.723 0.750 0.333 CB 1.012 13 residues pruned to eliminate duplicates Z: 15 12.505 1.774 0.669 0.797 0.786 0.429 CB 1.107 15 residues pruned to eliminate duplicates Z: 15 16.279 1.826 0.829 0.771 0.857 0.571 CB 1.196 15 residues pruned to eliminate duplicates Z: 9 9.854 1.632 0.537 0.868 0.875 0.875 CB 1.160 8 residues pruned to eliminate duplicates Z: 10 8.751 1.696 0.286 0.804 0.889 0.556 CB 1.154 9 residues pruned to eliminate duplicates Z: 8 8.344 1.855 0.128 0.822 0.857 0.714 CB 1.330 8 residues pruned to eliminate duplicates Z: 8 3.945 1.894 -0.041 0.528 0.714 0.571 CB 1.118 8 residues pruned to eliminate duplicates Z: 6 8.724 1.979 0.125 0.692 1.000 0.800 CB 1.470 6 residues pruned to eliminate duplicates Z: 11 5.519 1.655 0.433 0.571 0.700 0.400 CB 0.982 11 residues pruned to eliminate duplicates Z: 8 10.363 1.815 0.499 0.791 0.857 0.429 CB 1.300 9 residues pruned to eliminate duplicates 198 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 6 D: 10 E: 6 F: 6 G: 11 H: 8 I: 27 J: 6 K: 10 L: 7 M: 11 N: 6 O: 18 P: 13 Q: 11 R: 21 S: 8 CC for partial structure against native data = 36.45 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.480, Connect. = 0.573 for dens.mod. cycle 1 = 0.300, Contrast = 0.555, Connect. = 0.619 for dens.mod. cycle 2 = 0.300, Contrast = 0.619, Connect. = 0.663 for dens.mod. cycle 3 = 0.300, Contrast = 0.615, Connect. = 0.671 for dens.mod. cycle 4 = 0.300, Contrast = 0.613, Connect. = 0.677 for dens.mod. cycle 5 = 0.300, Contrast = 0.607, Connect. = 0.680 for dens.mod. cycle 6 = 0.300, Contrast = 0.605, Connect. = 0.683 for dens.mod. cycle 7 = 0.300, Contrast = 0.602, Connect. = 0.685 for dens.mod. cycle 8 = 0.300, Contrast = 0.600, Connect. = 0.688 for dens.mod. cycle 9 = 0.300, Contrast = 0.598, Connect. = 0.688 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2066 peaks > 0.5 sigma used to seed fragment search Space for about 932 unique residues taking solvent into account 310 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 5.761 2.012 0.133 0.440 0.667 0.500 CB 1.646 B: 14 16.374 1.814 0.546 0.846 1.000 0.692 CB 1.204 C: 8 7.952 2.007 -0.040 0.620 1.000 0.857 CB 1.393 D: 8 9.945 2.237 0.102 0.848 1.000 0.714 CB 1.131 E: 7 4.004 1.898 0.363 0.652 0.667 0.500 CB 0.823 F: 7 9.166 2.112 0.348 0.860 1.000 0.833 CB 0.966 7 residues pruned to eliminate duplicates G: 6 3.705 1.723 0.235 0.473 0.800 0.200 CB 1.000 H: 8 7.059 1.907 0.523 0.842 1.000 0.714 CB 0.685 6 residues pruned to eliminate duplicates I: 7 3.828 1.804 -0.277 0.507 0.833 0.833 O 1.427 6 residues pruned to eliminate duplicates J: 11 11.569 2.048 0.606 0.788 0.900 0.600 CB 0.959 7 residues pruned to eliminate duplicates K: 6 8.348 1.730 0.332 0.680 1.000 0.600 CB 1.373 L: 8 3.560 1.626 0.257 0.463 0.714 0.429 CB 0.957 M: 9 6.114 1.819 0.186 0.845 1.000 0.875 CB 0.745 N: 6 3.559 1.532 0.064 0.629 1.000 1.000 O 0.864 O: 9 6.744 1.882 0.401 0.825 0.875 0.625 CB 0.780 P: 11 4.570 1.574 0.576 0.667 0.800 0.500 CB 0.624 Q: 9 6.813 1.851 -0.096 0.779 0.875 0.750 CB 1.287 R: 7 9.773 2.194 0.322 0.783 1.000 0.833 CB 1.072 S: 6 6.787 1.930 0.034 0.768 1.000 0.600 CB 1.200 T: 9 3.849 1.636 0.302 0.262 0.750 0.500 CB 1.117 U: 9 12.392 1.791 0.413 0.900 1.000 0.875 N 1.237 V: 8 10.857 1.805 0.534 0.875 1.000 1.000 CB 1.078 8 residues pruned to eliminate duplicates W: 9 7.643 1.603 0.544 0.624 1.000 0.375 CB 0.971 X: 6 7.940 2.225 -0.218 0.744 1.000 0.600 CB 1.641 6 residues pruned to eliminate duplicates Y: 10 4.397 1.638 0.418 0.215 0.667 0.222 CB 1.324 Z: 9 7.281 1.800 0.214 0.739 0.875 0.625 CB 1.087 9 residues pruned to eliminate duplicates Z: 6 3.471 1.680 0.295 0.542 0.600 0.600 CB 1.142 6 residues pruned to eliminate duplicates Z: 8 2.680 1.532 0.049 0.353 0.714 0.571 CB 1.035 Z: 8 11.316 1.837 0.446 0.853 0.857 0.429 CB 1.389 6 residues pruned to eliminate duplicates Z: 7 5.020 1.734 0.003 0.705 0.833 0.333 O 1.173 7 residues pruned to eliminate duplicates Z: 13 12.520 1.818 0.468 0.838 0.917 0.667 CB 1.104 Z: 8 9.747 1.852 0.239 0.896 1.000 0.714 CB 1.150 8 residues pruned to eliminate duplicates Z: 14 14.843 1.932 0.374 0.840 1.000 0.923 CB 1.157 11 residues pruned to eliminate duplicates Z: 9 6.430 1.730 0.264 0.694 0.625 0.375 O 1.393 Z: 11 13.069 2.003 0.428 0.913 0.900 0.800 O 1.136 11 residues pruned to eliminate duplicates Z: 6 6.789 1.556 0.369 0.691 1.000 0.800 CB 1.196 Z: 7 9.935 1.734 0.756 0.857 1.000 0.833 CB 0.981 8 residues pruned to eliminate duplicates Z: 7 6.128 1.681 0.805 0.673 0.667 0.500 CB 1.054 7 residues pruned to eliminate duplicates Z: 9 5.984 1.732 0.619 0.812 1.000 0.625 CB 0.575 Z: 7 2.692 1.556 0.548 0.184 0.667 0.167 CB 1.000 Z: 8 3.449 1.520 0.259 0.343 0.714 0.429 O 1.131 5 residues pruned to eliminate duplicates Z: 6 3.322 1.375 0.120 0.785 1.000 0.800 CB 0.751 Z: 6 3.176 1.514 0.616 0.451 0.600 0.400 CB 1.017 Z: 8 8.383 1.803 0.422 0.886 1.000 1.000 CB 0.892 11 residues pruned to eliminate duplicates Z: 9 5.978 1.837 0.368 0.554 1.000 0.750 CB 0.798 7 residues pruned to eliminate duplicates Z: 18 19.021 1.920 0.559 0.895 0.882 0.588 CB 1.252 29 residues pruned to eliminate duplicates 6 1.673 1.522 0.365 0.357 0.600 0.400 N 0.700 ? Z: 6 9.155 1.869 0.366 0.746 1.000 0.600 CB 1.287 Z: 14 15.774 1.936 0.564 0.852 1.000 0.846 CB 1.069 14 residues pruned to eliminate duplicates Z: 8 2.836 1.694 0.086 0.522 0.857 0.429 CB 0.665 Z: 7 6.950 1.850 0.677 0.492 0.667 0.500 CB 1.382 Z: 6 2.201 1.420 0.617 0.296 0.600 0.400 N 0.898 Z: 7 2.303 1.428 0.062 0.715 1.000 0.833 CB 0.510 Z: 7 10.028 1.882 0.907 0.721 1.000 0.833 CB 0.934 6 residues pruned to eliminate duplicates Z: 7 2.610 1.412 0.749 0.252 0.500 0.500 O 1.147 6 1.485 1.080 0.283 0.295 0.800 0.600 O 0.754 ? Z: 6 4.999 1.585 0.135 0.858 1.000 1.000 CB 0.915 Z: 6 8.596 1.720 0.736 0.666 0.800 0.800 N 1.380 16 residues pruned to eliminate duplicates Z: 8 13.498 1.723 0.771 0.759 1.000 0.857 CB 1.328 7 residues pruned to eliminate duplicates Z: 7 2.444 1.326 0.132 0.191 1.000 0.167 CB 0.962 Z: 7 4.145 1.664 0.508 0.360 0.667 0.500 CB 1.176 Z: 6 6.971 1.727 0.599 0.492 0.800 0.400 CA 1.421 6 residues pruned to eliminate duplicates 6 1.360 0.956 0.782 0.468 0.600 0.400 C 0.615 ? Z: 7 4.693 1.495 0.425 0.542 0.833 0.667 CB 1.036 Z: 10 5.443 1.785 0.419 0.286 0.667 0.222 CB 1.368 Z: 7 2.804 1.398 0.654 0.373 0.667 0.500 CA 0.851 Z: 9 5.219 1.647 -0.024 0.476 0.875 0.625 CB 1.345 Z: 11 9.354 1.987 0.432 0.576 0.900 0.800 CB 1.074 Z: 7 3.641 1.621 0.774 0.250 0.833 0.333 CB 0.828 Z: 6 2.397 1.322 0.099 0.447 1.000 1.000 N 0.779 Z: 7 2.190 1.474 0.015 0.322 0.833 0.500 CB 0.873 Z: 9 7.628 1.847 0.432 0.689 1.000 0.625 CB 0.857 9 residues pruned to eliminate duplicates Z: 7 4.041 1.401 0.336 0.574 0.833 0.667 CB 0.985 Using tripeptides from previous cycle as seeds Z: 6 2.450 1.275 0.732 0.368 1.000 0.400 N 0.572 Z: 10 20.328 2.145 0.647 0.888 1.000 0.778 CB 1.381 19 residues pruned to eliminate duplicates Z: 10 14.874 2.109 0.719 0.755 0.778 0.444 CB 1.401 10 residues pruned to eliminate duplicates Z: 10 13.712 2.138 0.285 0.890 1.000 0.889 CB 1.197 9 residues pruned to eliminate duplicates Z: 10 12.023 2.152 0.215 0.850 1.000 0.556 CB 1.135 10 residues pruned to eliminate duplicates Z: 11 11.038 2.136 0.344 0.755 0.900 0.700 CB 1.077 11 residues pruned to eliminate duplicates Z: 10 14.627 2.200 0.521 0.870 0.889 0.889 CB 1.197 10 residues pruned to eliminate duplicates Z: 8 15.845 2.105 0.611 0.853 1.000 0.857 CB 1.305 15 residues pruned to eliminate duplicates Z: 9 13.330 2.160 0.553 0.846 0.875 0.625 CB 1.193 9 residues pruned to eliminate duplicates Z: 9 4.627 1.658 0.309 0.441 0.750 0.500 CB 1.069 Z: 19 15.533 1.861 0.392 0.745 0.889 0.667 CB 1.277 19 residues pruned to eliminate duplicates Z: 21 9.772 1.843 0.264 0.386 0.750 0.500 CB 1.411 16 residues pruned to eliminate duplicates Z: 9 11.545 1.868 0.471 0.747 1.000 0.500 CB 1.191 9 residues pruned to eliminate duplicates Z: 20 6.944 1.701 0.279 0.329 0.737 0.421 CB 1.199 17 residues pruned to eliminate duplicates Z: 10 15.194 1.965 0.639 0.889 1.000 1.000 CB 1.133 10 residues pruned to eliminate duplicates Z: 11 7.801 1.897 0.124 0.632 0.800 0.600 N 1.277 11 residues pruned to eliminate duplicates Z: 14 7.957 1.798 0.611 0.395 0.769 0.538 CB 1.106 14 residues pruned to eliminate duplicates Z: 8 8.170 1.770 0.585 0.686 0.714 0.714 N 1.299 8 residues pruned to eliminate duplicates Z: 11 12.916 1.938 0.887 0.646 0.800 0.400 CB 1.219 11 residues pruned to eliminate duplicates Z: 13 9.389 1.836 0.586 0.745 0.750 0.583 CB 0.997 13 residues pruned to eliminate duplicates Z: 17 15.054 1.764 0.693 0.688 0.938 0.750 CB 1.132 17 residues pruned to eliminate duplicates Z: 19 19.612 1.895 0.544 0.828 0.944 0.444 CB 1.260 26 residues pruned to eliminate duplicates Z: 8 6.495 1.832 0.436 0.627 0.714 0.286 CB 1.159 8 residues pruned to eliminate duplicates Z: 11 9.460 1.917 0.442 0.673 0.800 0.600 CB 1.153 11 residues pruned to eliminate duplicates Z: 15 16.559 1.913 0.798 0.630 0.929 0.643 CB 1.226 15 residues pruned to eliminate duplicates Z: 15 12.589 1.868 0.911 0.530 0.857 0.714 CB 1.069 15 residues pruned to eliminate duplicates Z: 17 7.766 1.768 0.459 0.418 0.750 0.500 CB 1.093 17 residues pruned to eliminate duplicates Z: 17 14.539 1.905 0.666 0.771 0.875 0.562 CB 1.030 15 residues pruned to eliminate duplicates Z: 10 7.416 1.652 0.318 0.734 0.889 0.778 CB 1.036 10 residues pruned to eliminate duplicates Z: 22 19.269 1.870 0.528 0.826 0.905 0.714 CB 1.227 22 residues pruned to eliminate duplicates Z: 10 7.289 1.878 0.352 0.746 0.778 0.778 CB 0.988 10 residues pruned to eliminate duplicates Z: 19 14.282 1.855 0.597 0.709 0.944 0.722 CB 0.995 19 residues pruned to eliminate duplicates Z: 9 3.459 1.614 0.277 0.365 0.875 0.625 CB 0.784 Z: 9 16.199 1.830 0.565 0.795 1.000 0.625 O 1.545 8 residues pruned to eliminate duplicates Z: 7 12.547 1.848 0.674 0.870 0.833 0.667 N 1.450 7 residues pruned to eliminate duplicates Z: 10 14.102 1.825 0.306 0.849 1.000 0.778 CB 1.461 9 residues pruned to eliminate duplicates Z: 8 12.162 1.851 0.455 0.850 0.857 0.857 N 1.476 8 residues pruned to eliminate duplicates Z: 8 7.612 1.770 0.398 0.588 0.857 0.571 CB 1.247 8 residues pruned to eliminate duplicates Z: 8 8.134 1.770 0.439 0.680 1.000 0.429 CB 1.023 8 residues pruned to eliminate duplicates Z: 9 6.208 1.766 0.185 0.719 0.750 0.625 CB 1.147 9 residues pruned to eliminate duplicates Z: 7 2.894 1.433 0.285 0.528 0.667 0.500 N 0.936 Z: 6 3.839 1.442 0.518 0.624 0.800 0.400 CB 0.873 7 residues pruned to eliminate duplicates Z: 8 12.551 1.861 0.400 0.827 1.000 0.857 CB 1.372 9 residues pruned to eliminate duplicates Z: 8 12.719 1.742 0.485 0.858 1.000 0.857 CB 1.369 8 residues pruned to eliminate duplicates Z: 6 10.228 2.105 0.097 0.843 1.000 1.000 CB 1.475 6 residues pruned to eliminate duplicates Z: 9 8.624 1.870 0.137 0.640 1.000 0.625 CB 1.259 9 residues pruned to eliminate duplicates Z: 8 9.914 2.034 0.048 0.765 1.000 0.857 CB 1.390 8 residues pruned to eliminate duplicates Z: 8 10.009 1.968 0.372 0.747 0.857 0.714 CB 1.311 8 residues pruned to eliminate duplicates Z: 14 6.623 1.654 0.040 0.655 0.923 0.615 CB 1.002 14 residues pruned to eliminate duplicates Z: 13 8.215 1.696 0.330 0.671 0.917 0.583 CB 0.980 13 residues pruned to eliminate duplicates Z: 7 2.934 1.508 -0.095 0.444 0.833 0.333 CB 1.116 Z: 13 14.919 1.952 0.322 0.750 1.000 0.750 CB 1.335 12 residues pruned to eliminate duplicates Z: 11 16.301 2.026 0.391 0.793 1.000 0.800 CB 1.414 12 residues pruned to eliminate duplicates Z: 10 12.209 2.069 0.152 0.899 1.000 0.889 O 1.221 10 residues pruned to eliminate duplicates Z: 12 10.828 2.001 0.202 0.690 0.818 0.727 O 1.394 12 residues pruned to eliminate duplicates Z: 10 16.929 2.212 0.347 0.823 1.000 0.889 CB 1.431 12 residues pruned to eliminate duplicates Z: 12 13.515 1.992 0.528 0.871 1.000 0.909 CB 0.977 10 residues pruned to eliminate duplicates Z: 12 13.495 2.000 0.473 0.832 1.000 0.636 CB 1.036 11 residues pruned to eliminate duplicates Z: 11 10.668 2.046 0.495 0.806 0.900 0.700 CB 0.939 11 residues pruned to eliminate duplicates Z: 8 3.053 1.940 0.689 0.569 0.286 0.286 CB 1.153 8 residues pruned to eliminate duplicates Z: 9 9.492 2.077 0.923 0.810 0.625 0.625 CB 1.026 9 residues pruned to eliminate duplicates Z: 10 12.378 1.919 0.774 0.672 0.889 0.556 CB 1.163 10 residues pruned to eliminate duplicates Z: 8 9.785 1.902 0.654 0.806 0.857 0.286 CB 1.050 8 residues pruned to eliminate duplicates Z: 13 14.937 2.001 0.685 0.845 0.833 0.583 CB 1.140 13 residues pruned to eliminate duplicates Z: 10 10.832 1.890 0.276 0.651 0.889 0.444 CB 1.463 9 residues pruned to eliminate duplicates Z: 7 11.818 1.821 0.628 0.780 1.000 0.500 N 1.272 7 residues pruned to eliminate duplicates Z: 8 6.059 1.885 0.409 0.423 0.714 0.286 N 1.308 8 residues pruned to eliminate duplicates Z: 9 7.146 1.938 0.483 0.560 0.625 0.375 CB 1.327 9 residues pruned to eliminate duplicates Z: 9 7.154 1.883 0.397 0.527 0.750 0.500 CB 1.247 9 residues pruned to eliminate duplicates Z: 10 8.304 1.775 0.432 0.579 0.889 0.444 CB 1.135 10 residues pruned to eliminate duplicates Z: 11 11.442 1.837 0.595 0.654 0.800 0.500 CB 1.338 11 residues pruned to eliminate duplicates Z: 11 8.520 1.853 0.366 0.684 0.800 0.600 CB 1.124 11 residues pruned to eliminate duplicates Z: 7 4.022 1.569 0.227 0.660 0.833 0.500 CB 0.882 7 residues pruned to eliminate duplicates Z: 7 5.491 1.487 0.499 0.786 0.833 0.667 CB 0.938 6 residues pruned to eliminate duplicates Z: 11 8.752 1.515 0.402 0.834 1.000 0.700 CB 0.977 7 residues pruned to eliminate duplicates Z: 10 7.041 1.537 0.343 0.819 0.889 0.778 CB 0.970 10 residues pruned to eliminate duplicates Z: 7 3.684 1.514 -0.004 0.554 0.833 0.500 CB 1.135 7 residues pruned to eliminate duplicates Z: 8 2.915 1.554 0.511 0.387 0.857 0.286 CB 0.617 8 residues pruned to eliminate duplicates Z: 7 3.165 1.512 0.670 0.407 0.500 0.500 CB 1.129 7 residues pruned to eliminate duplicates Z: 6 7.636 1.933 0.709 0.368 1.000 0.600 CB 1.191 7 residues pruned to eliminate duplicates Z: 15 15.790 1.703 0.357 0.878 1.000 0.929 O 1.326 15 residues pruned to eliminate duplicates Z: 9 17.540 2.042 0.617 0.761 1.000 0.750 CB 1.489 9 residues pruned to eliminate duplicates Z: 15 11.551 1.917 0.516 0.613 0.857 0.643 CB 1.113 15 residues pruned to eliminate duplicates Z: 9 6.129 1.908 0.544 0.546 0.500 0.500 O 1.406 9 residues pruned to eliminate duplicates Z: 8 12.584 2.018 0.652 0.851 0.857 0.857 CB 1.233 8 residues pruned to eliminate duplicates Z: 16 17.941 2.011 0.429 0.830 0.933 0.800 CB 1.298 16 residues pruned to eliminate duplicates Z: 18 16.858 1.872 0.341 0.862 1.000 0.765 CB 1.196 18 residues pruned to eliminate duplicates Z: 16 16.488 1.865 0.439 0.734 0.933 0.800 CB 1.378 16 residues pruned to eliminate duplicates Z: 18 20.700 1.932 0.657 0.843 1.000 0.882 CB 1.169 19 residues pruned to eliminate duplicates Z: 10 16.017 1.843 0.925 0.760 1.000 0.444 CB 1.195 10 residues pruned to eliminate duplicates Z: 10 10.701 1.932 0.487 0.654 1.000 0.556 N 1.076 10 residues pruned to eliminate duplicates Z: 14 14.614 1.872 0.676 0.688 0.923 0.462 CB 1.178 14 residues pruned to eliminate duplicates Z: 13 12.067 1.784 0.596 0.775 0.750 0.500 CB 1.280 13 residues pruned to eliminate duplicates Z: 14 12.313 1.710 0.510 0.792 0.923 0.615 CB 1.109 14 residues pruned to eliminate duplicates Z: 10 14.599 1.753 0.511 0.875 1.000 0.778 N 1.337 10 residues pruned to eliminate duplicates Z: 16 10.623 1.723 0.321 0.665 0.933 0.400 N 1.108 16 residues pruned to eliminate duplicates Z: 15 7.210 1.652 0.714 0.630 0.643 0.500 CB 0.937 13 residues pruned to eliminate duplicates Z: 18 19.581 1.871 0.603 0.905 0.941 0.706 CB 1.197 18 residues pruned to eliminate duplicates Z: 6 3.820 1.911 -0.194 0.772 1.000 0.600 CB 0.872 6 residues pruned to eliminate duplicates Z: 8 12.624 1.762 0.593 0.835 1.000 0.857 CB 1.274 8 residues pruned to eliminate duplicates Z: 8 9.619 1.789 0.414 0.705 0.857 0.571 O 1.392 8 residues pruned to eliminate duplicates Z: 6 5.188 1.800 0.810 0.281 0.600 0.200 N 1.519 6 residues pruned to eliminate duplicates Z: 8 9.581 1.848 0.276 0.741 0.857 0.571 CB 1.445 8 residues pruned to eliminate duplicates Z: 7 4.147 1.391 0.686 0.470 0.833 0.333 CB 0.893 7 residues pruned to eliminate duplicates 181 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 9 D: 7 E: 6 F: 7 G: 11 H: 9 I: 21 J: 9 K: 10 L: 6 M: 8 N: 13 O: 10 P: 11 Q: 20 R: 8 CC for partial structure against native data = 36.55 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.512, Connect. = 0.576 for dens.mod. cycle 1 = 0.306, Contrast = 0.581, Connect. = 0.620 for dens.mod. cycle 2 = 0.307, Contrast = 0.650, Connect. = 0.672 for dens.mod. cycle 3 = 0.307, Contrast = 0.641, Connect. = 0.678 for dens.mod. cycle 4 = 0.307, Contrast = 0.640, Connect. = 0.683 for dens.mod. cycle 5 = 0.307, Contrast = 0.633, Connect. = 0.687 for dens.mod. cycle 6 = 0.307, Contrast = 0.629, Connect. = 0.690 for dens.mod. cycle 7 = 0.307, Contrast = 0.625, Connect. = 0.692 for dens.mod. cycle 8 = 0.307, Contrast = 0.622, Connect. = 0.693 for dens.mod. cycle 9 = 0.307, Contrast = 0.619, Connect. = 0.694 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 0.711 0.770 0.796 0.799 0.760 0.745 0.741 0.724 0.681 0.656 0.952 0.971 0.974 0.974 0.949 0.943 0.941 0.930 0.891 0.874 N 1796 1787 1793 1821 1769 1842 1728 1846 1705 1788 Estimated mean FOM = 0.739 Pseudo-free CC = 75.48 % Best trace (cycle 2 with CC 36.80%) was saved as ./1vkz-2.9-parrot-mrncs/1vkz-2.9-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 1.4 - FFTs and peak-searches 6.1 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 378.9 - Tripeptide search 924.7 - Chain tracing 0.0 - NCS analysis 6.8 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 21:10:38 Total time: 1318.27 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 22.09 Used memory is bytes: 8828632