null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:48:04 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./1vk3-2.8-parrot-noncs/1vk3-2.8-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vk3-2.8-parrot-noncs/1vk3-2.8-parrot-noncs.ins Phases from ./1vk3-2.8-parrot-noncs/1vk3-2.8-parrot-noncs.phi Native data from ./1vk3-2.8-parrot-noncs/1vk3-2.8-parrot-noncs.hkl Listing output to ./1vk3-2.8-parrot-noncs/1vk3-2.8-parrot-noncs.lst Phases output to ./1vk3-2.8-parrot-noncs/1vk3-2.8-parrot-noncs.phs Poly-Ala trace output to ./1vk3-2.8-parrot-noncs/1vk3-2.8-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 14220 Reflections read from file ./1vk3-2.8-parrot-noncs/1vk3-2.8-parrot-noncs.phi 14220 Reflections read from file ./1vk3-2.8-parrot-noncs/1vk3-2.8-parrot-noncs.hkl 14220 Unique data, highest resolution = 2.800 Angstroms Anisotropic scaling: intensities multiplied by 0.000177h^2 -0.000523k^2 +0.000171l^2 +0.000000kl +0.000000hl +0.000000hk 140 Reflections with d > 3.000 and 0 in range 3.000 > d > 2.800 added Density sharpening factor set to 0.00 Fourier grid = 64 x 128 x 35 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.762 = 0.292, Contrast = 0.054, Connect. = 0.460 for dens.mod. cycle 1 = 0.294, Contrast = 0.137, Connect. = 0.478 for dens.mod. cycle 2 = 0.297, Contrast = 0.226, Connect. = 0.554 for dens.mod. cycle 3 = 0.299, Contrast = 0.286, Connect. = 0.594 for dens.mod. cycle 4 = 0.300, Contrast = 0.333, Connect. = 0.621 for dens.mod. cycle 5 = 0.300, Contrast = 0.369, Connect. = 0.638 for dens.mod. cycle 6 = 0.300, Contrast = 0.396, Connect. = 0.652 for dens.mod. cycle 7 = 0.300, Contrast = 0.416, Connect. = 0.660 for dens.mod. cycle 8 = 0.300, Contrast = 0.431, Connect. = 0.666 for dens.mod. cycle 9 = 0.300, Contrast = 0.442, Connect. = 0.670 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1528 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 281 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 5.353 1.677 0.246 0.334 1.000 0.429 CB 1.161 B: 8 3.641 1.463 0.391 0.354 0.714 0.571 O 1.108 8 residues pruned to eliminate duplicates C: 6 6.811 1.475 0.335 0.874 1.000 1.000 O 1.126 D: 8 4.507 1.628 0.091 0.888 1.000 0.714 CB 0.691 E: 7 5.464 1.666 0.319 0.891 1.000 1.000 CB 0.730 7 residues pruned to eliminate duplicates F: 16 13.162 1.546 0.650 0.784 0.867 0.533 CB 1.197 G: 10 3.712 1.380 0.580 0.295 0.667 0.222 CB 1.070 H: 7 4.517 1.605 0.127 0.599 1.000 0.667 CB 0.928 I: 6 2.254 1.026 0.331 0.853 1.000 0.400 N 0.545 6 1.399 1.153 0.848 0.718 0.600 0.400 CB 0.402 ? J: 6 2.304 1.349 0.095 0.396 0.800 0.400 CB 0.973 K: 6 2.149 1.548 0.093 0.533 1.000 0.400 CB 0.550 L: 9 4.176 1.378 0.522 0.403 0.875 0.500 N 0.891 9 residues pruned to eliminate duplicates M: 6 3.544 1.397 0.781 0.318 0.600 0.400 CB 1.297 6 1.272 1.047 0.240 0.403 0.800 0.600 O 0.606 ? 6 1.595 1.192 0.527 0.331 0.600 0.600 CB 0.786 ? N: 7 4.998 1.358 0.800 0.608 0.833 0.667 N 0.904 O: 7 4.231 1.351 0.437 0.563 0.833 0.667 O 1.004 P: 7 6.219 1.554 0.910 0.722 0.833 0.667 CB 0.840 Q: 6 2.374 1.455 0.486 0.823 1.000 0.800 CB 0.371 R: 9 3.419 1.526 -0.101 0.429 1.000 0.500 CB 0.948 S: 6 3.934 1.344 0.349 0.425 1.000 0.600 N 1.048 T: 12 4.960 1.569 0.092 0.308 0.909 0.636 CB 1.189 8 residues pruned to eliminate duplicates U: 6 3.960 1.444 0.894 0.562 0.800 0.600 CB 0.762 6 residues pruned to eliminate duplicates V: 8 3.365 1.453 0.063 0.458 0.714 0.571 N 1.203 W: 6 3.286 1.353 0.509 0.350 0.800 0.400 N 1.060 X: 10 5.826 1.523 0.231 0.681 0.889 0.556 CB 0.987 Y: 9 8.151 1.368 0.880 0.836 0.875 0.750 CB 0.959 Z: 10 7.809 1.497 0.517 0.742 0.889 0.778 CB 1.038 10 residues pruned to eliminate duplicates Z: 16 9.763 1.396 0.567 0.853 0.933 0.533 N 0.913 Z: 10 4.332 1.438 0.469 0.278 0.778 0.333 N 1.130 Z: 6 2.061 1.284 0.757 0.275 0.600 0.400 N 0.878 Z: 6 3.564 1.385 -0.008 0.848 1.000 0.600 CB 0.861 Z: 7 2.284 1.247 0.243 0.585 0.667 0.500 CB 0.832 Z: 6 3.453 1.305 0.375 0.884 1.000 0.800 N 0.621 Z: 8 5.026 1.594 0.570 0.506 0.857 0.429 CB 0.881 9 residues pruned to eliminate duplicates Z: 7 4.285 1.304 0.378 0.457 1.000 0.500 N 1.018 Z: 7 5.342 1.554 0.427 0.705 0.833 0.667 CB 0.980 Z: 11 6.834 1.404 0.228 0.840 1.000 0.800 O 0.936 10 residues pruned to eliminate duplicates Z: 8 8.419 1.398 0.885 0.850 1.000 1.000 CB 0.895 Z: 7 3.398 1.261 0.300 0.443 1.000 0.500 CB 0.898 Z: 6 3.203 1.366 0.441 0.605 0.800 0.400 N 0.824 Z: 6 5.219 1.639 0.099 0.420 1.000 0.800 N 1.409 6 residues pruned to eliminate duplicates Z: 7 3.779 1.331 0.456 0.517 0.833 0.667 O 0.939 Z: 6 2.696 1.182 0.739 0.490 0.800 0.800 N 0.741 130 residues left after pruning, divided into chains as follows: A: 8 B: 16 C: 10 D: 6 E: 7 F: 7 G: 6 H: 12 I: 9 J: 8 K: 6 L: 11 M: 8 N: 16 CC for partial structure against native data = 12.88 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.388, Connect. = 0.549 for dens.mod. cycle 1 = 0.300, Contrast = 0.461, Connect. = 0.584 for dens.mod. cycle 2 = 0.300, Contrast = 0.505, Connect. = 0.629 for dens.mod. cycle 3 = 0.300, Contrast = 0.512, Connect. = 0.644 for dens.mod. cycle 4 = 0.300, Contrast = 0.516, Connect. = 0.655 for dens.mod. cycle 5 = 0.300, Contrast = 0.518, Connect. = 0.662 for dens.mod. cycle 6 = 0.300, Contrast = 0.520, Connect. = 0.668 for dens.mod. cycle 7 = 0.300, Contrast = 0.521, Connect. = 0.672 for dens.mod. cycle 8 = 0.300, Contrast = 0.522, Connect. = 0.677 for dens.mod. cycle 9 = 0.300, Contrast = 0.522, Connect. = 0.679 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1533 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 254 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 13.646 1.656 0.368 0.859 1.000 0.875 CB 1.108 B: 8 6.713 1.702 0.184 0.752 0.857 0.714 CB 1.173 8 residues pruned to eliminate duplicates C: 8 7.030 1.618 0.933 0.810 0.857 0.571 CB 0.757 8 residues pruned to eliminate duplicates D: 13 4.873 1.653 0.279 0.785 0.917 0.667 CB 0.565 E: 6 2.490 1.497 0.321 0.678 0.800 0.800 CB 0.597 F: 6 4.812 1.667 0.086 0.815 1.000 0.400 CB 0.904 G: 8 7.061 1.457 0.434 0.840 1.000 0.857 CB 0.954 8 residues pruned to eliminate duplicates H: 10 3.624 1.541 0.268 0.598 0.778 0.444 CB 0.724 6 residues pruned to eliminate duplicates I: 6 2.567 1.441 0.111 0.874 1.000 1.000 CB 0.522 J: 6 5.914 1.569 0.274 0.769 1.000 0.600 N 1.043 K: 6 3.665 1.487 0.148 0.587 1.000 0.400 CB 0.884 L: 6 8.758 2.110 0.656 0.832 1.000 0.800 CB 0.842 M: 6 4.154 1.526 0.159 0.458 1.000 1.000 CB 1.097 N: 6 3.492 1.570 0.070 0.823 1.000 1.000 CB 0.702 O: 7 4.341 1.459 0.429 0.365 0.833 0.500 N 1.180 P: 13 12.884 1.787 0.329 0.806 0.917 0.833 CB 1.309 14 residues pruned to eliminate duplicates Q: 10 3.665 1.708 0.257 0.465 0.778 0.667 CB 0.758 R: 8 3.091 1.556 0.750 0.319 0.857 0.429 CB 0.611 S: 7 4.113 1.645 0.493 0.464 0.833 0.667 CB 0.850 5 residues pruned to eliminate duplicates T: 6 3.860 1.387 0.351 0.627 1.000 0.600 N 0.817 U: 7 2.485 1.427 0.277 0.771 0.667 0.667 CB 0.657 7 residues pruned to eliminate duplicates V: 6 6.782 1.675 0.494 0.811 1.000 0.600 CB 0.925 W: 12 9.889 1.774 0.427 0.855 0.909 0.818 CB 0.956 13 residues pruned to eliminate duplicates X: 7 3.849 1.225 0.927 0.443 0.833 0.500 CB 0.847 Y: 10 4.316 1.397 0.290 0.462 1.000 0.556 N 0.830 Z: 7 6.092 1.692 0.185 0.881 1.000 1.000 CB 0.898 14 residues pruned to eliminate duplicates Z: 6 3.901 1.524 0.057 0.519 1.000 0.600 N 1.063 Z: 8 4.310 1.712 0.477 0.516 0.714 0.429 CB 0.888 8 residues pruned to eliminate duplicates Z: 16 12.356 1.658 0.296 0.841 1.000 0.800 CB 1.107 15 residues pruned to eliminate duplicates Z: 8 3.549 1.535 0.552 0.360 0.714 0.429 CB 0.916 6 residues pruned to eliminate duplicates Z: 8 4.589 1.331 0.280 0.336 1.000 0.571 O 1.218 Z: 8 2.547 1.218 0.394 0.447 0.857 0.571 CB 0.699 Z: 6 2.713 1.258 0.091 0.450 1.000 0.400 O 0.931 Z: 8 3.721 1.441 0.701 0.778 1.000 0.857 CB 0.449 8 residues pruned to eliminate duplicates Z: 11 3.107 1.515 0.167 0.342 0.700 0.400 CB 0.943 10 residues pruned to eliminate duplicates 6 0.964 1.265 0.190 0.327 0.600 0.400 N 0.577 ? 6 1.760 1.079 0.188 0.603 1.000 0.600 CB 0.557 ? Z: 12 9.149 1.733 0.375 0.856 0.909 0.727 CB 0.939 9 residues pruned to eliminate duplicates Z: 11 4.113 1.393 0.190 0.471 0.700 0.600 O 1.154 Z: 9 3.683 1.328 0.642 0.695 0.750 0.375 CB 0.666 Z: 12 10.013 1.552 0.789 0.600 0.909 0.545 CB 1.088 Z: 10 8.415 1.782 0.397 0.842 0.778 0.444 CB 1.080 10 residues pruned to eliminate duplicates Z: 6 3.001 1.224 0.520 0.457 1.000 0.600 CB 0.754 Z: 6 5.832 2.111 0.479 0.278 0.800 0.200 CB 1.342 Z: 13 8.542 1.743 0.681 0.518 0.667 0.333 N 1.240 13 residues pruned to eliminate duplicates Z: 6 5.612 1.669 0.182 0.708 1.000 1.000 CB 1.053 6 1.224 1.293 -0.083 0.640 0.800 0.800 CB 0.507 ? Using tripeptides from previous cycle as seeds Z: 10 6.507 1.605 0.000 0.779 1.000 0.667 CB 1.056 8 residues pruned to eliminate duplicates Z: 9 6.064 1.590 0.024 0.830 1.000 0.875 CB 0.990 9 residues pruned to eliminate duplicates Z: 9 5.531 1.610 -0.057 0.828 0.875 0.750 CB 1.108 9 residues pruned to eliminate duplicates Z: 8 6.891 1.606 0.301 0.847 0.857 0.286 N 1.080 9 residues pruned to eliminate duplicates Z: 9 4.623 1.607 0.062 0.876 1.000 0.875 CB 0.696 9 residues pruned to eliminate duplicates Z: 6 5.957 1.736 -0.028 0.845 1.000 0.800 CB 1.174 6 residues pruned to eliminate duplicates Z: 9 10.685 1.968 0.573 0.716 0.875 0.250 CB 1.147 9 residues pruned to eliminate duplicates Z: 9 8.859 1.993 0.606 0.579 0.750 0.375 N 1.209 9 residues pruned to eliminate duplicates Z: 11 10.016 1.891 0.650 0.496 0.800 0.300 N 1.275 11 residues pruned to eliminate duplicates Z: 6 4.094 2.121 -0.066 0.505 0.600 0.000 CB 1.532 6 residues pruned to eliminate duplicates Z: 13 10.733 1.861 0.661 0.593 0.833 0.417 N 1.100 20 residues pruned to eliminate duplicates Z: 15 14.340 1.832 0.588 0.852 1.000 0.857 CB 0.975 11 residues pruned to eliminate duplicates Z: 9 10.229 1.838 0.481 0.717 0.875 0.500 CB 1.247 9 residues pruned to eliminate duplicates Z: 14 17.591 1.921 0.827 0.849 0.923 0.692 CB 1.117 14 residues pruned to eliminate duplicates Z: 15 11.355 1.776 0.441 0.842 0.929 0.643 CB 0.951 15 residues pruned to eliminate duplicates Z: 13 9.681 1.853 0.491 0.703 0.833 0.417 CB 1.009 13 residues pruned to eliminate duplicates Z: 13 9.106 1.852 0.346 0.800 0.833 0.333 CB 0.973 13 residues pruned to eliminate duplicates Z: 11 7.034 1.824 -0.005 0.556 1.000 0.300 CB 1.161 11 residues pruned to eliminate duplicates Z: 6 3.961 1.412 0.523 0.369 0.800 0.600 O 1.185 Z: 6 2.717 1.270 0.856 0.759 1.000 0.400 CB 0.410 Z: 6 5.633 1.475 0.473 0.810 1.000 0.800 CB 0.885 Z: 6 4.690 1.546 0.290 0.648 0.800 0.800 CB 1.146 6 residues pruned to eliminate duplicates Z: 7 3.014 1.214 0.511 0.297 0.833 0.500 N 1.010 Z: 6 4.874 1.422 0.652 0.627 0.800 0.400 N 1.029 5 residues pruned to eliminate duplicates Z: 8 6.662 1.599 0.332 0.904 1.000 0.857 N 0.842 7 residues pruned to eliminate duplicates Z: 9 5.545 1.529 0.348 0.849 0.750 0.625 CB 0.939 8 residues pruned to eliminate duplicates Z: 8 8.197 1.619 0.584 0.797 1.000 0.714 CB 0.932 8 residues pruned to eliminate duplicates Z: 6 5.950 1.711 0.059 0.721 1.000 1.000 CB 1.202 6 residues pruned to eliminate duplicates Z: 11 7.427 1.599 0.110 0.818 0.900 0.800 CB 1.116 9 residues pruned to eliminate duplicates Z: 7 4.464 1.399 0.780 0.652 0.833 0.667 CB 0.763 Z: 9 8.308 1.684 0.339 0.728 0.875 0.500 CB 1.211 6 residues pruned to eliminate duplicates Z: 12 8.203 1.528 0.492 0.749 0.909 0.545 CB 0.955 10 residues pruned to eliminate duplicates Z: 11 5.906 1.575 0.160 0.624 0.800 0.400 CB 1.136 11 residues pruned to eliminate duplicates Z: 10 5.403 1.437 0.459 0.425 1.000 0.667 CB 0.928 10 residues pruned to eliminate duplicates Z: 6 5.582 1.669 0.254 0.648 1.000 0.800 CB 1.039 6 residues pruned to eliminate duplicates Z: 8 4.587 1.544 0.288 0.425 0.857 0.286 N 1.099 8 residues pruned to eliminate duplicates Z: 13 3.875 1.522 0.179 0.398 0.750 0.417 CB 0.926 7 residues pruned to eliminate duplicates Z: 10 6.532 1.452 0.687 0.860 0.889 0.667 CB 0.735 6 residues pruned to eliminate duplicates Z: 6 4.499 1.417 0.368 0.805 1.000 0.600 CB 0.795 6 residues pruned to eliminate duplicates Z: 10 6.308 1.376 0.835 0.610 0.889 0.556 CB 0.844 9 residues pruned to eliminate duplicates Z: 8 5.129 1.330 0.556 0.842 0.857 0.714 N 0.814 8 residues pruned to eliminate duplicates Z: 11 4.633 1.419 0.290 0.483 0.700 0.300 CB 1.163 11 residues pruned to eliminate duplicates Z: 15 6.397 1.553 0.580 0.515 0.643 0.429 CB 1.067 11 residues pruned to eliminate duplicates Z: 16 14.292 1.649 0.427 0.874 1.000 0.867 CB 1.141 21 residues pruned to eliminate duplicates Z: 15 10.813 1.636 0.367 0.758 0.857 0.714 CB 1.198 15 residues pruned to eliminate duplicates Z: 11 6.472 1.685 0.316 0.612 0.800 0.400 N 1.038 11 residues pruned to eliminate duplicates Z: 10 5.830 1.678 0.149 0.648 0.778 0.333 CB 1.129 10 residues pruned to eliminate duplicates Z: 16 10.554 1.591 0.438 0.641 1.000 0.733 CB 1.044 12 residues pruned to eliminate duplicates Z: 13 11.102 1.625 0.552 0.747 0.917 0.667 CB 1.112 16 residues pruned to eliminate duplicates Z: 12 13.249 1.740 0.619 0.819 0.909 0.727 CB 1.182 12 residues pruned to eliminate duplicates Z: 7 7.705 1.821 0.426 0.631 0.833 0.500 CB 1.285 7 residues pruned to eliminate duplicates Z: 12 14.209 1.816 0.620 0.874 0.909 0.727 CB 1.166 12 residues pruned to eliminate duplicates Z: 9 7.964 1.742 0.397 0.592 0.875 0.750 CB 1.210 9 residues pruned to eliminate duplicates Z: 10 6.791 1.637 0.204 0.653 0.778 0.667 N 1.281 10 residues pruned to eliminate duplicates 126 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 6 D: 7 E: 6 F: 10 G: 15 H: 6 I: 6 J: 11 K: 18 L: 11 M: 17 CC for partial structure against native data = 12.83 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.463, Connect. = 0.562 for dens.mod. cycle 1 = 0.300, Contrast = 0.526, Connect. = 0.588 for dens.mod. cycle 2 = 0.300, Contrast = 0.555, Connect. = 0.629 for dens.mod. cycle 3 = 0.300, Contrast = 0.551, Connect. = 0.644 for dens.mod. cycle 4 = 0.300, Contrast = 0.549, Connect. = 0.655 for dens.mod. cycle 5 = 0.300, Contrast = 0.546, Connect. = 0.662 for dens.mod. cycle 6 = 0.300, Contrast = 0.544, Connect. = 0.668 for dens.mod. cycle 7 = 0.300, Contrast = 0.541, Connect. = 0.672 for dens.mod. cycle 8 = 0.300, Contrast = 0.539, Connect. = 0.675 for dens.mod. cycle 9 = 0.300, Contrast = 0.536, Connect. = 0.678 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1564 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 239 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 7.814 1.939 -0.162 0.771 1.000 0.800 O 1.692 B: 8 7.466 1.702 0.291 0.711 0.857 0.714 N 1.237 C: 7 10.883 2.033 0.428 0.798 0.833 0.833 CB 1.415 D: 11 9.786 1.774 0.311 0.744 1.000 0.600 CB 1.070 14 residues pruned to eliminate duplicates E: 6 8.319 1.709 0.311 0.836 1.000 1.000 CB 1.242 F: 9 3.015 1.480 0.105 0.342 0.750 0.375 CB 1.032 G: 7 5.457 1.547 0.512 0.332 1.000 0.500 CB 1.144 7 1.710 1.339 0.488 0.439 1.000 0.667 CB 0.373 ? H: 7 6.172 1.364 0.291 0.856 1.000 1.000 N 1.055 I: 8 7.641 1.527 0.343 0.795 1.000 0.571 CB 1.087 J: 6 6.673 1.627 0.159 0.880 1.000 1.000 CB 1.146 K: 8 5.655 1.842 0.612 0.441 0.571 0.429 N 1.339 L: 9 6.320 1.365 0.421 0.883 0.875 0.625 O 0.952 M: 15 7.193 1.660 0.149 0.495 0.857 0.429 CB 1.182 N: 12 5.368 1.425 0.704 0.239 0.818 0.636 CB 1.104 O: 7 5.005 1.386 0.292 0.816 0.833 0.500 N 1.041 P: 6 3.173 1.272 0.822 0.356 0.800 0.800 N 0.894 Q: 8 6.292 1.572 0.600 0.583 1.000 0.286 N 0.873 8 residues pruned to eliminate duplicates 6 0.897 1.389 -0.141 0.100 0.800 0.400 CB 0.700 ? R: 6 3.194 1.444 0.402 0.350 0.800 0.600 N 1.038 S: 6 3.303 1.357 0.418 0.420 0.800 0.600 CB 1.043 T: 7 3.166 1.587 0.465 0.343 0.833 0.333 CB 0.791 U: 6 2.340 1.254 0.105 0.326 1.000 0.600 N 0.915 V: 7 6.957 1.479 0.717 0.866 1.000 0.833 CB 0.819 6 residues pruned to eliminate duplicates W: 6 4.265 1.342 0.370 0.601 1.000 0.600 CB 0.943 X: 9 4.227 1.408 0.461 0.397 0.875 0.625 CB 0.926 7 residues pruned to eliminate duplicates Y: 7 5.375 1.476 0.497 0.465 1.000 0.667 CB 1.029 6 1.467 1.187 0.256 0.297 0.600 0.600 CB 0.919 ? Z: 9 6.173 1.549 0.107 0.857 1.000 0.750 O 0.938 7 residues pruned to eliminate duplicates Z: 6 4.145 1.493 -0.073 0.829 1.000 1.000 N 1.008 6 residues pruned to eliminate duplicates Z: 10 10.970 1.810 0.612 0.671 0.889 0.556 N 1.204 Z: 9 2.824 1.438 0.584 0.255 0.625 0.375 CB 0.929 Z: 6 2.579 1.409 0.125 0.490 0.800 0.400 CB 0.919 7 1.840 1.263 0.392 0.308 0.667 0.500 O 0.793 ? Using tripeptides from previous cycle as seeds Z: 10 2.927 1.348 0.473 0.338 0.778 0.556 N 0.754 6 1.753 1.555 0.109 0.437 0.800 0.600 CB 0.606 ? Z: 8 7.898 1.630 0.178 0.863 1.000 0.714 O 1.140 9 residues pruned to eliminate duplicates Z: 10 6.170 1.559 0.293 0.795 0.889 0.667 O 0.886 9 residues pruned to eliminate duplicates Z: 9 6.989 1.665 0.034 0.800 1.000 0.625 O 1.104 8 residues pruned to eliminate duplicates Z: 9 5.273 1.628 0.009 0.812 0.875 0.500 O 0.989 9 residues pruned to eliminate duplicates Z: 7 3.089 1.693 0.348 0.555 0.667 0.500 N 0.785 7 residues pruned to eliminate duplicates Z: 8 3.683 1.608 0.349 0.719 0.857 0.429 N 0.614 8 residues pruned to eliminate duplicates Z: 9 3.359 1.589 0.258 0.693 0.750 0.250 N 0.664 9 residues pruned to eliminate duplicates Z: 8 3.598 1.289 0.736 0.370 0.714 0.429 CA 0.978 Z: 14 13.967 1.737 1.059 0.854 0.769 0.462 CB 1.040 17 residues pruned to eliminate duplicates Z: 7 5.230 1.912 0.153 0.528 0.667 0.333 N 1.414 7 residues pruned to eliminate duplicates Z: 8 4.133 1.962 0.094 0.504 0.714 0.286 CB 1.015 8 residues pruned to eliminate duplicates Z: 9 6.308 1.999 0.328 0.667 0.875 0.625 CB 0.823 9 residues pruned to eliminate duplicates Z: 10 9.015 1.933 0.497 0.590 0.889 0.556 N 1.072 10 residues pruned to eliminate duplicates Z: 12 7.806 1.864 0.633 0.530 0.727 0.455 CB 1.032 12 residues pruned to eliminate duplicates Z: 8 9.845 1.872 0.871 0.531 0.857 0.286 CB 1.202 8 residues pruned to eliminate duplicates Z: 8 10.861 2.027 1.214 0.652 0.571 0.286 CB 1.389 4 residues pruned to eliminate duplicates Z: 8 7.712 1.712 0.672 0.802 0.857 0.714 CB 0.913 30 residues pruned to eliminate duplicates Z: 8 8.569 1.853 0.724 0.858 1.000 0.857 CB 0.747 8 residues pruned to eliminate duplicates Z: 6 2.532 1.224 0.367 0.482 1.000 1.000 C 0.689 6 residues pruned to eliminate duplicates Z: 6 4.047 1.642 0.327 0.551 0.800 0.400 CB 0.988 Z: 6 3.092 1.330 0.106 0.782 1.000 0.400 CB 0.734 6 residues pruned to eliminate duplicates Z: 6 4.372 1.553 0.114 0.754 1.000 0.400 N 0.901 5 residues pruned to eliminate duplicates Z: 8 5.021 1.551 0.436 0.767 0.857 0.429 CB 0.784 6 residues pruned to eliminate duplicates Z: 6 3.335 1.513 -0.033 0.726 0.800 0.600 CB 1.040 6 residues pruned to eliminate duplicates Z: 8 10.056 1.603 0.430 0.817 1.000 0.714 CB 1.259 Z: 6 6.609 1.614 0.061 0.872 1.000 1.000 N 1.258 6 residues pruned to eliminate duplicates Z: 6 4.806 1.807 0.079 0.674 0.800 0.600 CB 1.174 6 residues pruned to eliminate duplicates Z: 8 5.802 1.726 0.147 0.548 0.857 0.286 N 1.234 8 residues pruned to eliminate duplicates Z: 7 7.073 1.843 0.329 0.649 0.833 0.500 N 1.232 7 residues pruned to eliminate duplicates Z: 6 4.883 1.831 -0.042 0.685 0.800 0.800 CB 1.314 6 residues pruned to eliminate duplicates Z: 7 6.602 1.852 0.342 0.674 0.833 0.667 N 1.109 7 residues pruned to eliminate duplicates Z: 8 7.320 1.652 0.472 0.748 0.857 0.857 N 1.064 8 residues pruned to eliminate duplicates Z: 9 7.442 1.690 0.489 0.668 0.875 0.875 CB 1.023 9 residues pruned to eliminate duplicates Z: 8 3.331 1.403 0.120 0.370 1.000 0.714 CB 0.921 Z: 9 7.522 1.381 0.750 0.727 0.875 0.500 N 1.025 7 residues pruned to eliminate duplicates Z: 10 5.092 1.220 0.506 0.886 1.000 0.889 CB 0.666 7 residues pruned to eliminate duplicates Z: 11 7.734 1.207 0.880 0.855 0.900 0.600 N 0.884 11 residues pruned to eliminate duplicates Z: 11 2.533 1.416 0.466 0.384 0.600 0.300 CB 0.728 11 residues pruned to eliminate duplicates Z: 7 4.678 1.629 0.554 0.537 0.833 0.500 CB 0.873 Z: 7 5.813 1.376 0.560 0.862 0.833 0.833 CB 0.974 14 residues pruned to eliminate duplicates Z: 11 4.136 1.500 0.390 0.504 0.900 0.500 CB 0.694 12 residues pruned to eliminate duplicates Z: 6 5.606 1.644 0.465 0.805 1.000 1.000 O 0.798 Z: 7 5.670 1.484 0.529 0.741 1.000 0.833 O 0.822 13 residues pruned to eliminate duplicates Z: 7 5.516 1.595 0.219 0.587 1.000 0.667 O 1.066 7 residues pruned to eliminate duplicates Z: 7 6.082 1.711 0.488 0.606 0.833 0.167 CB 1.058 7 residues pruned to eliminate duplicates Z: 7 4.082 1.715 0.583 0.498 0.667 0.167 N 0.922 7 residues pruned to eliminate duplicates Z: 14 5.826 1.570 0.343 0.500 0.769 0.692 N 0.997 8 residues pruned to eliminate duplicates Z: 7 6.460 1.600 0.090 0.850 1.000 1.000 CB 1.120 7 residues pruned to eliminate duplicates 85 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 7 D: 6 E: 10 F: 10 G: 15 H: 6 I: 8 J: 11 CC for partial structure against native data = 10.56 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.466, Connect. = 0.553 for dens.mod. cycle 1 = 0.300, Contrast = 0.544, Connect. = 0.598 for dens.mod. cycle 2 = 0.300, Contrast = 0.573, Connect. = 0.636 for dens.mod. cycle 3 = 0.300, Contrast = 0.566, Connect. = 0.648 for dens.mod. cycle 4 = 0.300, Contrast = 0.559, Connect. = 0.657 for dens.mod. cycle 5 = 0.300, Contrast = 0.555, Connect. = 0.664 for dens.mod. cycle 6 = 0.300, Contrast = 0.550, Connect. = 0.669 for dens.mod. cycle 7 = 0.300, Contrast = 0.548, Connect. = 0.672 for dens.mod. cycle 8 = 0.300, Contrast = 0.545, Connect. = 0.675 for dens.mod. cycle 9 = 0.300, Contrast = 0.543, Connect. = 0.679 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1519 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 214 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 10.388 2.006 0.575 0.795 0.857 0.714 CB 1.119 B: 11 7.094 1.600 0.116 0.821 1.000 0.900 CB 0.951 C: 7 4.657 1.499 0.145 0.812 1.000 0.667 CB 0.844 5 residues pruned to eliminate duplicates D: 8 11.399 1.803 1.302 0.862 0.857 0.857 CB 0.890 5 residues pruned to eliminate duplicates E: 6 5.578 1.504 0.550 0.646 0.800 0.800 N 1.167 F: 6 2.504 1.716 -0.205 0.479 0.800 0.400 C 1.049 G: 6 2.934 1.617 0.644 0.434 0.600 0.400 CB 0.880 H: 8 2.555 1.993 0.627 0.813 0.714 0.714 CB 0.317 8 residues pruned to eliminate duplicates I: 6 2.143 1.576 0.359 0.151 0.800 0.400 C 0.860 6 1.793 1.592 0.761 0.580 0.800 0.600 N 0.331 ? J: 8 4.532 1.546 0.349 0.764 0.857 0.714 N 0.758 K: 14 7.941 1.541 0.283 0.876 0.923 0.769 CB 0.877 14 residues pruned to eliminate duplicates L: 9 3.412 1.883 0.198 0.423 0.625 0.500 N 0.927 M: 7 2.489 1.427 0.329 0.309 0.667 0.500 CB 0.994 N: 8 4.341 1.362 0.583 0.525 0.714 0.571 N 1.039 O: 10 3.526 1.290 0.358 0.381 0.778 0.222 CB 0.980 P: 6 6.534 2.051 0.808 0.334 0.800 0.600 CB 1.182 Q: 7 2.759 1.393 0.323 0.426 0.833 0.667 CB 0.792 R: 8 9.180 1.687 0.156 0.881 1.000 1.000 N 1.288 8 residues pruned to eliminate duplicates S: 6 6.889 1.734 0.339 0.767 1.000 0.800 O 1.047 6 residues pruned to eliminate duplicates T: 11 6.569 1.556 0.426 0.381 0.900 0.500 N 1.180 U: 7 3.358 1.535 0.475 0.343 0.833 0.500 CB 0.862 V: 8 5.768 1.497 0.488 0.553 0.857 0.429 N 1.084 W: 6 6.640 1.533 0.720 0.712 1.000 0.400 CB 0.928 X: 10 7.653 1.653 0.469 0.568 0.778 0.444 CB 1.265 Y: 7 2.946 1.619 0.068 0.342 0.667 0.667 CB 1.238 Z: 6 2.910 2.130 0.283 0.100 0.600 0.400 CB 1.322 6 residues pruned to eliminate duplicates Z: 8 2.772 1.502 0.098 0.299 0.857 0.571 N 0.927 8 1.426 1.238 0.475 0.213 0.714 0.571 N 0.580 ? 6 1.464 1.417 0.115 0.298 0.600 0.400 CB 0.865 ? Using tripeptides from previous cycle as seeds Z: 6 4.127 1.532 0.462 0.664 1.000 0.600 N 0.708 6 residues pruned to eliminate duplicates Z: 6 4.245 1.563 0.399 0.728 1.000 0.800 CB 0.707 6 residues pruned to eliminate duplicates Z: 7 5.650 1.533 0.336 0.689 1.000 0.667 CB 0.947 6 residues pruned to eliminate duplicates Z: 6 3.468 1.606 -0.063 0.794 0.800 0.800 N 0.996 6 residues pruned to eliminate duplicates Z: 6 3.312 1.756 0.346 0.275 0.800 0.200 CB 1.011 7 residues pruned to eliminate duplicates Z: 6 6.403 1.808 0.156 0.402 1.000 0.600 N 1.519 7 residues pruned to eliminate duplicates Z: 9 6.924 1.577 0.116 0.825 1.000 0.625 O 1.049 9 residues pruned to eliminate duplicates Z: 9 7.212 1.684 0.385 0.707 0.750 0.625 O 1.208 9 residues pruned to eliminate duplicates Z: 9 8.131 1.692 0.551 0.692 0.875 0.750 O 1.050 9 residues pruned to eliminate duplicates Z: 7 2.795 1.807 0.045 0.403 0.667 0.500 O 1.004 7 residues pruned to eliminate duplicates Z: 8 6.115 1.770 0.235 0.595 0.857 0.571 O 1.126 8 residues pruned to eliminate duplicates Z: 6 9.947 1.832 0.384 0.823 1.000 0.800 N 1.327 6 residues pruned to eliminate duplicates Z: 9 7.624 1.746 0.438 0.623 0.750 0.750 N 1.275 9 residues pruned to eliminate duplicates Z: 9 6.553 1.704 0.445 0.595 0.750 0.500 O 1.145 9 residues pruned to eliminate duplicates Z: 7 3.471 1.607 0.449 0.472 0.833 0.167 N 0.751 7 residues pruned to eliminate duplicates Z: 7 3.488 1.799 0.159 0.468 0.833 0.167 CB 0.847 4 residues pruned to eliminate duplicates Z: 9 6.736 1.668 0.282 0.748 0.875 0.500 CB 1.020 Z: 16 12.361 1.791 0.356 0.799 1.000 0.600 CB 1.012 23 residues pruned to eliminate duplicates Z: 9 16.035 2.118 0.585 0.736 1.000 0.750 CB 1.366 23 residues pruned to eliminate duplicates Z: 7 8.069 1.878 0.532 0.777 1.000 0.833 CB 0.896 7 residues pruned to eliminate duplicates Z: 15 7.012 1.853 0.589 0.246 0.786 0.429 CB 1.085 Z: 13 9.912 1.901 0.612 0.696 0.833 0.583 CB 0.938 24 residues pruned to eliminate duplicates Z: 7 13.014 1.902 0.523 0.769 1.000 0.667 CB 1.446 7 residues pruned to eliminate duplicates Z: 8 14.964 1.910 0.965 0.779 0.857 0.714 CB 1.375 7 residues pruned to eliminate duplicates Z: 10 17.071 2.025 0.693 0.805 0.889 0.667 CB 1.431 10 residues pruned to eliminate duplicates Z: 7 4.670 1.938 0.467 0.683 0.667 0.333 N 0.851 7 residues pruned to eliminate duplicates Z: 9 3.925 1.457 0.852 0.200 0.625 0.125 C 1.176 Z: 8 7.887 1.676 0.092 0.850 1.000 1.000 N 1.207 Z: 9 8.265 1.485 0.352 0.902 1.000 0.875 N 1.038 8 residues pruned to eliminate duplicates Z: 14 8.555 1.389 0.248 0.796 1.000 0.692 CB 1.056 9 residues pruned to eliminate duplicates Z: 7 9.558 1.600 0.530 0.859 1.000 0.833 CB 1.173 7 residues pruned to eliminate duplicates Z: 7 3.633 1.354 0.495 0.385 0.833 0.667 O 0.994 Z: 6 6.665 1.590 0.424 0.803 1.000 1.000 CB 1.011 6 residues pruned to eliminate duplicates Z: 8 9.543 1.664 0.580 0.887 1.000 1.000 CB 0.989 7 residues pruned to eliminate duplicates Z: 8 4.995 1.733 0.440 0.556 0.714 0.571 CB 1.002 13 residues pruned to eliminate duplicates Z: 6 10.835 1.628 1.017 0.835 1.000 0.800 CB 1.105 6 residues pruned to eliminate duplicates Z: 7 3.116 1.501 0.179 0.573 0.833 0.833 CB 0.804 7 residues pruned to eliminate duplicates Z: 9 2.642 1.550 0.119 0.695 0.750 0.375 CB 0.601 9 residues pruned to eliminate duplicates 88 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 11 D: 6 E: 8 F: 17 G: 14 H: 17 CC for partial structure against native data = 12.17 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.477, Connect. = 0.561 for dens.mod. cycle 1 = 0.300, Contrast = 0.551, Connect. = 0.598 for dens.mod. cycle 2 = 0.300, Contrast = 0.580, Connect. = 0.639 for dens.mod. cycle 3 = 0.300, Contrast = 0.571, Connect. = 0.651 for dens.mod. cycle 4 = 0.300, Contrast = 0.564, Connect. = 0.659 for dens.mod. cycle 5 = 0.300, Contrast = 0.559, Connect. = 0.664 for dens.mod. cycle 6 = 0.300, Contrast = 0.555, Connect. = 0.670 for dens.mod. cycle 7 = 0.300, Contrast = 0.551, Connect. = 0.672 for dens.mod. cycle 8 = 0.300, Contrast = 0.548, Connect. = 0.675 for dens.mod. cycle 9 = 0.300, Contrast = 0.547, Connect. = 0.677 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1547 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 211 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 6.212 1.930 0.438 0.555 0.667 0.667 CB 1.299 B: 8 5.334 1.884 0.658 0.252 0.714 0.286 CB 1.202 C: 6 5.669 1.744 0.034 0.810 1.000 0.800 O 1.074 D: 15 15.297 1.935 0.397 0.745 1.000 0.500 CB 1.215 7 residues pruned to eliminate duplicates E: 6 3.903 1.562 0.202 0.735 1.000 0.800 CB 0.752 F: 6 3.039 1.459 0.233 0.825 1.000 1.000 N 0.570 5 residues pruned to eliminate duplicates G: 6 7.938 1.716 0.264 0.846 1.000 0.800 O 1.216 6 residues pruned to eliminate duplicates H: 9 4.959 1.653 0.626 0.311 0.625 0.375 N 1.287 I: 6 8.089 1.409 1.253 0.829 1.000 0.800 CB 0.858 6 1.550 1.336 0.160 0.285 0.600 0.600 N 0.949 ? J: 8 4.251 1.642 0.394 0.297 0.857 0.429 CB 1.028 K: 10 7.359 1.663 0.474 0.444 0.889 0.222 N 1.194 L: 15 7.134 1.587 0.389 0.353 0.857 0.429 CB 1.182 20 residues pruned to eliminate duplicates M: 8 4.631 1.386 0.775 0.509 1.000 0.571 N 0.705 N: 13 5.401 1.599 0.447 0.441 0.667 0.333 N 1.075 9 residues pruned to eliminate duplicates O: 9 5.953 1.623 0.267 0.729 0.875 0.500 CB 0.952 P: 11 8.625 1.748 0.373 0.394 0.900 0.600 CB 1.412 13 residues pruned to eliminate duplicates Q: 12 6.809 1.628 0.604 0.382 0.727 0.364 CB 1.226 R: 8 3.378 1.537 0.453 0.304 0.714 0.571 CB 0.995 S: 7 4.989 1.565 0.321 0.817 1.000 0.833 CB 0.748 T: 11 7.633 1.793 0.616 0.733 0.800 0.500 CB 0.845 11 residues pruned to eliminate duplicates U: 7 3.341 1.371 0.368 0.393 0.833 0.667 N 0.978 V: 6 9.249 2.187 0.508 0.707 0.800 0.600 CB 1.299 6 residues pruned to eliminate duplicates W: 8 3.098 1.728 0.345 0.206 0.857 0.429 CB 0.833 X: 11 5.141 1.775 0.230 0.320 0.800 0.400 CB 1.134 Y: 9 5.590 1.998 0.623 0.566 0.750 0.625 CB 0.762 Z: 8 6.522 1.373 0.396 0.871 1.000 0.571 CB 0.938 Z: 8 3.350 1.503 0.682 0.285 0.571 0.286 O 1.116 Z: 13 15.761 1.858 0.757 0.759 0.917 0.667 CB 1.207 13 residues pruned to eliminate duplicates 7 1.256 1.327 0.315 0.314 0.833 0.333 CB 0.433 ? Z: 6 2.336 1.505 -0.068 0.432 1.000 0.600 CB 0.799 Z: 7 2.881 1.701 0.344 0.432 0.667 0.333 O 0.827 6 residues pruned to eliminate duplicates Z: 6 4.183 1.570 -0.014 0.673 0.800 0.400 O 1.287 Z: 14 5.200 1.753 0.527 0.246 0.692 0.462 CB 1.043 Z: 6 2.489 1.353 0.355 0.496 0.800 0.600 N 0.762 Using tripeptides from previous cycle as seeds Z: 7 4.192 1.849 0.460 0.398 0.667 0.500 CB 1.059 6 residues pruned to eliminate duplicates Z: 6 3.137 1.582 0.401 0.150 0.800 0.400 O 1.218 6 residues pruned to eliminate duplicates Z: 10 7.091 1.773 0.158 0.430 1.000 0.556 O 1.238 10 residues pruned to eliminate duplicates Z: 7 2.093 1.801 0.182 0.083 0.500 0.500 CB 1.376 7 residues pruned to eliminate duplicates Z: 14 5.688 1.687 0.547 0.253 0.692 0.462 N 1.159 15 residues pruned to eliminate duplicates Z: 6 7.617 1.815 0.428 0.807 1.000 1.000 O 1.006 6 residues pruned to eliminate duplicates Z: 7 10.211 1.721 0.770 0.761 0.833 0.667 O 1.302 7 residues pruned to eliminate duplicates Z: 7 11.297 1.746 0.629 0.789 1.000 0.500 O 1.257 7 residues pruned to eliminate duplicates Z: 7 5.590 1.823 0.089 0.646 0.833 0.500 O 1.203 7 residues pruned to eliminate duplicates Z: 7 10.844 1.811 0.663 0.688 1.000 0.833 N 1.237 6 residues pruned to eliminate duplicates Z: 8 9.458 1.613 0.553 0.872 1.000 0.857 O 1.040 8 residues pruned to eliminate duplicates Z: 14 12.667 1.845 0.312 0.648 0.923 0.385 CB 1.369 Z: 7 5.011 1.667 0.195 0.564 0.833 0.500 CB 1.159 7 residues pruned to eliminate duplicates Z: 9 7.254 1.784 0.128 0.454 1.000 0.500 CB 1.336 9 residues pruned to eliminate duplicates Z: 7 3.701 2.035 0.629 0.226 0.667 0.333 N 0.942 7 residues pruned to eliminate duplicates Z: 11 9.645 1.977 0.447 0.570 0.900 0.600 CB 1.108 11 residues pruned to eliminate duplicates Z: 9 12.590 2.149 0.702 0.619 0.750 0.375 N 1.450 Z: 13 12.529 1.977 0.238 0.754 0.917 0.750 CB 1.285 Z: 9 10.772 2.216 0.131 0.681 0.875 0.625 CB 1.471 10 residues pruned to eliminate duplicates Z: 11 11.995 2.054 0.157 0.683 0.900 0.700 CB 1.500 11 residues pruned to eliminate duplicates Z: 16 20.181 2.062 0.613 0.756 0.933 0.600 CB 1.337 29 residues pruned to eliminate duplicates Z: 11 15.451 1.949 0.642 0.724 1.000 0.400 CB 1.247 15 residues pruned to eliminate duplicates Z: 14 15.855 1.953 0.795 0.833 0.923 0.615 CB 1.019 14 residues pruned to eliminate duplicates Z: 11 10.950 1.984 0.505 0.699 0.900 0.700 CB 1.074 11 residues pruned to eliminate duplicates Z: 13 8.743 1.900 0.680 0.628 0.667 0.583 N 1.051 13 residues pruned to eliminate duplicates Z: 17 9.374 1.757 0.830 0.517 0.750 0.500 N 0.956 17 residues pruned to eliminate duplicates Z: 10 4.543 1.582 0.685 0.158 0.778 0.444 CB 1.110 Z: 7 3.393 1.521 0.340 0.645 0.667 0.167 O 0.891 Z: 10 10.104 1.553 0.494 0.812 1.000 0.556 O 1.107 6 residues pruned to eliminate duplicates Z: 10 5.467 1.451 0.167 0.646 1.000 0.556 O 0.939 16 residues pruned to eliminate duplicates Z: 6 3.708 1.445 0.105 0.868 1.000 0.800 O 0.759 6 residues pruned to eliminate duplicates Z: 6 6.132 1.680 0.163 0.785 0.800 0.600 O 1.365 6 residues pruned to eliminate duplicates Z: 8 3.081 1.416 0.424 0.594 0.571 0.571 O 0.924 8 residues pruned to eliminate duplicates Z: 8 5.862 1.561 0.682 0.701 0.714 0.571 O 0.984 8 residues pruned to eliminate duplicates Z: 6 2.618 1.527 0.295 0.486 0.600 0.600 CB 1.000 6 residues pruned to eliminate duplicates Z: 7 5.761 1.396 0.537 0.506 1.000 0.667 O 1.090 7 residues pruned to eliminate duplicates Z: 10 6.847 1.596 0.196 0.852 0.889 0.778 CB 0.994 9 residues pruned to eliminate duplicates Z: 7 6.073 1.749 0.181 0.793 0.833 0.667 CB 1.114 7 residues pruned to eliminate duplicates Z: 7 2.745 1.406 0.267 0.371 0.667 0.500 CB 1.083 7 residues pruned to eliminate duplicates Z: 6 4.023 1.668 0.865 0.656 0.800 0.400 CB 0.625 Z: 7 5.734 1.411 0.470 0.801 1.000 0.667 CB 0.868 6 residues pruned to eliminate duplicates 89 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 8 D: 13 E: 8 F: 18 G: 13 H: 10 I: 6 CC for partial structure against native data = 12.68 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.489, Connect. = 0.555 for dens.mod. cycle 1 = 0.300, Contrast = 0.566, Connect. = 0.602 for dens.mod. cycle 2 = 0.300, Contrast = 0.587, Connect. = 0.639 for dens.mod. cycle 3 = 0.300, Contrast = 0.572, Connect. = 0.650 for dens.mod. cycle 4 = 0.300, Contrast = 0.563, Connect. = 0.657 for dens.mod. cycle 5 = 0.300, Contrast = 0.554, Connect. = 0.662 for dens.mod. cycle 6 = 0.300, Contrast = 0.548, Connect. = 0.667 for dens.mod. cycle 7 = 0.300, Contrast = 0.544, Connect. = 0.670 for dens.mod. cycle 8 = 0.300, Contrast = 0.540, Connect. = 0.673 for dens.mod. cycle 9 = 0.300, Contrast = 0.537, Connect. = 0.675 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1505 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 187 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 8.953 2.197 -0.035 0.661 0.800 0.600 CB 1.437 B: 10 10.285 1.890 1.084 0.425 0.778 0.444 N 1.210 C: 6 5.161 1.972 0.649 0.495 0.600 0.600 CB 1.188 D: 6 8.350 1.670 0.254 0.834 1.000 0.800 N 1.337 E: 13 16.705 1.959 0.510 0.799 0.917 0.667 CB 1.370 11 residues pruned to eliminate duplicates F: 7 6.036 1.746 0.118 0.732 1.000 0.500 CB 1.024 G: 7 8.189 1.735 0.310 0.743 1.000 0.833 CB 1.183 H: 6 2.917 1.638 0.561 0.297 0.600 0.400 CB 1.067 I: 7 7.289 1.731 -0.055 0.820 1.000 1.000 O 1.378 13 residues pruned to eliminate duplicates J: 6 4.169 1.666 0.418 0.821 1.000 0.800 CB 0.598 K: 9 6.504 1.741 0.335 0.665 1.000 0.625 CB 0.849 7 residues pruned to eliminate duplicates 7 1.643 1.681 0.264 0.408 0.833 0.500 CB 0.417 ? L: 7 2.930 1.465 0.685 0.506 0.667 0.333 N 0.722 M: 6 5.634 1.604 0.510 0.523 1.000 0.600 CB 1.017 N: 9 5.774 1.474 0.360 0.816 0.875 0.625 CB 0.884 O: 6 8.912 2.275 0.251 0.843 1.000 0.600 CB 1.042 6 residues pruned to eliminate duplicates P: 11 5.376 1.629 0.166 0.396 0.800 0.700 CB 1.248 11 residues pruned to eliminate duplicates Q: 6 2.496 1.717 0.262 0.336 0.600 0.600 CB 1.027 R: 12 3.893 1.781 0.498 0.258 0.636 0.273 N 0.912 S: 6 2.904 1.703 0.456 0.481 0.600 0.200 CB 0.890 T: 9 2.647 1.365 0.236 0.279 0.875 0.250 N 0.814 6 1.458 1.640 0.219 0.127 0.600 0.600 CB 0.866 ? U: 6 5.751 1.540 0.478 0.441 1.000 0.600 N 1.200 V: 7 6.869 1.340 0.665 0.852 1.000 0.833 O 0.930 W: 9 3.442 1.553 0.639 0.422 0.750 0.750 CB 0.691 6 residues pruned to eliminate duplicates X: 8 9.608 2.049 0.383 0.830 1.000 0.857 CB 0.964 Y: 12 3.955 1.542 0.476 0.308 0.636 0.364 N 1.019 Z: 9 2.898 1.585 0.096 0.298 0.875 0.625 N 0.844 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.404 1.464 0.729 0.294 0.800 0.200 N 0.947 Z: 6 3.680 1.486 0.234 0.433 1.000 0.800 CA 0.962 6 residues pruned to eliminate duplicates Z: 6 5.005 1.544 0.552 0.356 0.800 0.800 N 1.363 Z: 8 9.777 1.626 0.505 0.836 1.000 0.714 CB 1.131 7 residues pruned to eliminate duplicates Z: 9 8.941 1.632 0.306 0.859 1.000 1.000 N 1.092 9 residues pruned to eliminate duplicates Z: 8 5.887 1.529 0.240 0.735 0.857 0.714 N 1.108 8 residues pruned to eliminate duplicates Z: 10 5.287 1.719 0.297 0.673 0.889 0.667 CB 0.758 10 residues pruned to eliminate duplicates Z: 12 7.622 1.673 0.353 0.684 0.727 0.545 N 1.178 8 residues pruned to eliminate duplicates Z: 8 8.485 1.617 0.313 0.883 1.000 1.000 N 1.092 8 residues pruned to eliminate duplicates Z: 13 5.251 1.925 0.117 0.333 0.750 0.333 CB 1.128 Z: 12 14.217 2.022 0.352 0.790 0.909 0.727 N 1.337 24 residues pruned to eliminate duplicates Z: 10 11.351 2.012 0.495 0.821 0.889 0.778 CB 1.071 10 residues pruned to eliminate duplicates Z: 9 6.609 2.196 0.269 0.472 0.625 0.375 CB 1.380 9 residues pruned to eliminate duplicates Z: 13 11.547 2.072 0.540 0.452 0.833 0.333 CB 1.317 13 residues pruned to eliminate duplicates Z: 10 9.018 2.253 0.308 0.507 0.778 0.333 N 1.302 Z: 11 14.040 2.164 0.620 0.681 0.700 0.600 CB 1.531 21 residues pruned to eliminate duplicates Z: 11 5.644 2.169 0.043 0.433 0.900 0.500 CB 0.940 11 residues pruned to eliminate duplicates Z: 11 12.555 2.234 0.444 0.389 1.000 0.700 CB 1.385 11 residues pruned to eliminate duplicates Z: 11 15.055 1.798 1.019 0.633 1.000 0.600 N 1.158 9 residues pruned to eliminate duplicates Z: 14 12.911 2.006 0.659 0.739 0.846 0.615 CB 1.027 14 residues pruned to eliminate duplicates Z: 14 16.167 2.043 0.535 0.545 1.000 0.538 N 1.368 14 residues pruned to eliminate duplicates Z: 14 20.115 1.918 1.013 0.697 0.846 0.538 CB 1.426 13 residues pruned to eliminate duplicates Z: 11 17.191 1.899 0.844 0.657 1.000 0.600 CB 1.342 11 residues pruned to eliminate duplicates Z: 9 5.700 1.934 0.421 0.353 0.750 0.500 N 1.146 9 residues pruned to eliminate duplicates Z: 14 8.344 2.003 0.580 0.562 0.692 0.385 N 0.994 14 residues pruned to eliminate duplicates Z: 7 2.673 1.671 0.003 0.509 0.667 0.333 CB 0.968 Z: 6 5.340 1.698 0.289 0.815 1.000 0.600 CB 0.830 6 residues pruned to eliminate duplicates Z: 7 3.945 1.600 -0.156 0.818 0.833 0.833 O 1.086 6 residues pruned to eliminate duplicates Z: 8 11.543 1.795 0.411 0.782 1.000 0.714 O 1.344 5 residues pruned to eliminate duplicates Z: 8 10.944 1.743 0.669 0.697 0.857 0.571 O 1.386 8 residues pruned to eliminate duplicates Z: 7 7.976 1.636 0.182 0.848 1.000 0.667 O 1.249 7 residues pruned to eliminate duplicates Z: 10 7.301 1.570 0.486 0.739 0.889 0.556 O 0.947 8 residues pruned to eliminate duplicates Z: 6 4.849 1.348 0.608 0.435 1.000 0.600 N 1.071 Z: 6 5.051 1.358 0.238 0.709 1.000 0.600 N 1.112 5 residues pruned to eliminate duplicates Z: 9 5.421 1.431 0.076 0.815 1.000 0.875 N 0.947 4 residues pruned to eliminate duplicates Z: 9 8.074 1.614 0.157 0.863 1.000 0.625 N 1.121 10 residues pruned to eliminate duplicates Z: 14 9.007 1.569 0.101 0.813 1.000 0.769 N 1.101 9 residues pruned to eliminate duplicates Z: 12 7.639 1.507 0.052 0.766 0.909 0.727 N 1.263 12 residues pruned to eliminate duplicates Z: 6 7.229 1.690 0.178 0.752 1.000 0.800 CA 1.297 3 residues pruned to eliminate duplicates Z: 8 4.495 1.466 0.162 0.744 1.000 0.714 CB 0.801 8 residues pruned to eliminate duplicates 71 residues left after pruning, divided into chains as follows: A: 9 B: 13 C: 17 D: 13 E: 19 CC for partial structure against native data = 11.14 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.521, Connect. = 0.562 for dens.mod. cycle 1 = 0.300, Contrast = 0.592, Connect. = 0.600 for dens.mod. cycle 2 = 0.300, Contrast = 0.603, Connect. = 0.637 for dens.mod. cycle 3 = 0.300, Contrast = 0.588, Connect. = 0.649 for dens.mod. cycle 4 = 0.300, Contrast = 0.575, Connect. = 0.658 for dens.mod. cycle 5 = 0.300, Contrast = 0.567, Connect. = 0.663 for dens.mod. cycle 6 = 0.300, Contrast = 0.560, Connect. = 0.669 for dens.mod. cycle 7 = 0.300, Contrast = 0.555, Connect. = 0.671 for dens.mod. cycle 8 = 0.300, Contrast = 0.550, Connect. = 0.674 for dens.mod. cycle 9 = 0.300, Contrast = 0.546, Connect. = 0.675 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1479 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 189 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 15.230 1.844 0.435 0.755 1.000 0.667 CB 1.184 B: 10 12.927 1.960 0.674 0.757 0.889 0.556 N 1.174 10 residues pruned to eliminate duplicates C: 7 6.809 1.766 0.121 0.874 1.000 0.833 CB 1.022 D: 10 3.107 1.610 0.518 0.347 0.667 0.444 CB 0.751 E: 8 2.449 1.708 0.246 0.236 0.571 0.429 N 1.034 F: 6 2.039 1.597 0.585 0.286 0.600 0.600 N 0.764 G: 15 17.839 1.912 0.318 0.840 0.929 0.786 CB 1.520 16 residues pruned to eliminate duplicates H: 8 6.839 1.763 0.375 0.703 0.857 0.286 O 1.034 I: 7 3.177 1.725 0.288 0.401 0.667 0.667 CB 0.971 J: 9 4.138 1.599 0.393 0.388 0.875 0.500 CB 0.845 K: 6 3.783 1.374 0.697 0.482 0.800 0.400 CB 0.924 L: 6 4.405 1.685 0.281 0.804 0.800 0.600 CB 0.875 M: 6 7.052 1.869 0.192 0.831 1.000 1.000 N 1.063 N: 9 3.167 1.592 -0.031 0.263 0.875 0.250 CB 1.087 O: 6 3.315 1.419 -0.016 0.553 0.800 0.600 CA 1.260 P: 6 2.264 1.799 0.864 0.121 0.600 0.200 CB 0.811 Q: 11 6.002 1.874 0.224 0.389 0.900 0.600 N 1.034 R: 7 3.003 1.595 0.826 0.719 1.000 0.667 N 0.346 S: 8 7.046 1.610 0.286 0.893 1.000 1.000 CB 0.923 7 residues pruned to eliminate duplicates 6 1.542 1.319 0.460 0.297 0.600 0.400 CB 0.748 ? T: 6 2.950 1.623 0.494 0.477 0.800 0.600 CB 0.696 U: 6 3.192 1.496 0.072 0.441 1.000 0.600 CB 0.946 V: 9 4.241 1.548 0.433 0.492 0.750 0.250 N 0.909 W: 6 5.282 2.301 -0.073 0.361 1.000 0.600 CB 1.287 X: 7 5.815 1.723 0.609 0.721 0.833 0.833 CB 0.841 Y: 7 3.633 1.530 -0.062 0.478 0.833 0.333 N 1.268 6 1.530 1.156 0.663 0.529 0.600 0.600 N 0.577 ? Using tripeptides from previous cycle as seeds Z: 6 2.519 1.444 0.554 0.305 0.800 0.400 CB 0.780 6 residues pruned to eliminate duplicates Z: 8 4.569 1.608 0.182 0.410 0.857 0.571 CB 1.165 Z: 7 5.558 1.685 0.283 0.772 1.000 0.667 N 0.825 Z: 7 10.771 1.757 0.332 0.840 1.000 0.833 N 1.401 12 residues pruned to eliminate duplicates Z: 6 5.777 1.763 0.223 0.821 1.000 0.600 N 0.906 6 residues pruned to eliminate duplicates Z: 8 6.416 1.718 0.745 0.597 0.714 0.571 N 1.032 8 residues pruned to eliminate duplicates Z: 12 7.710 1.600 0.409 0.628 0.818 0.636 CB 1.117 8 residues pruned to eliminate duplicates Z: 9 10.299 1.766 0.270 0.865 1.000 0.875 N 1.190 9 residues pruned to eliminate duplicates Z: 8 8.963 1.761 0.390 0.852 1.000 0.857 N 1.023 8 residues pruned to eliminate duplicates Z: 9 3.377 1.616 0.527 0.258 0.625 0.375 N 1.022 Z: 8 8.130 1.973 0.340 0.595 0.714 0.429 CB 1.487 7 residues pruned to eliminate duplicates Z: 14 10.167 1.889 0.638 0.650 0.769 0.462 CB 1.031 Z: 15 10.524 1.893 0.119 0.740 0.857 0.429 CB 1.249 29 residues pruned to eliminate duplicates Z: 11 7.844 2.076 0.268 0.304 0.800 0.400 N 1.466 Z: 11 12.431 2.165 0.427 0.700 0.700 0.400 CB 1.514 22 residues pruned to eliminate duplicates Z: 11 7.854 2.187 0.214 0.580 0.700 0.500 N 1.237 Z: 10 8.651 2.098 0.532 0.572 0.667 0.556 CB 1.255 Z: 13 18.455 2.070 0.323 0.797 1.000 0.667 CB 1.500 23 residues pruned to eliminate duplicates Z: 11 6.768 2.031 0.532 0.348 0.800 0.200 CB 1.014 Z: 8 7.749 2.061 0.080 0.734 0.714 0.571 CB 1.493 8 residues pruned to eliminate duplicates Z: 6 8.821 2.094 0.648 0.644 0.800 0.600 CB 1.250 6 residues pruned to eliminate duplicates Z: 11 9.683 2.171 0.131 0.587 0.900 0.700 N 1.275 Z: 16 17.973 2.013 0.497 0.714 0.800 0.600 N 1.586 48 residues pruned to eliminate duplicates Z: 9 12.288 2.012 0.303 0.829 1.000 0.875 CB 1.248 9 residues pruned to eliminate duplicates Z: 6 3.584 1.682 0.838 0.532 0.600 0.400 N 0.837 6 residues pruned to eliminate duplicates Z: 7 5.946 1.617 0.503 0.464 0.833 0.500 N 1.243 Z: 9 5.265 1.582 0.135 0.773 0.875 0.375 O 0.930 5 residues pruned to eliminate duplicates Z: 8 7.508 1.779 0.111 0.752 1.000 0.714 CB 1.147 8 residues pruned to eliminate duplicates Z: 7 5.826 1.742 0.376 0.727 0.833 0.833 CB 0.970 7 residues pruned to eliminate duplicates Z: 6 8.739 1.694 0.281 0.810 1.000 0.600 N 1.375 6 residues pruned to eliminate duplicates Z: 9 10.964 1.807 0.608 0.695 0.750 0.500 CB 1.489 9 residues pruned to eliminate duplicates Z: 10 11.493 1.873 0.405 0.733 0.889 0.556 N 1.328 10 residues pruned to eliminate duplicates Z: 10 11.446 1.705 0.339 0.846 0.889 0.667 N 1.397 10 residues pruned to eliminate duplicates Z: 12 10.087 1.680 0.698 0.632 0.818 0.455 N 1.151 13 residues pruned to eliminate duplicates Z: 7 7.450 1.658 0.374 0.687 0.833 0.333 N 1.350 7 residues pruned to eliminate duplicates Z: 11 4.157 1.548 0.665 0.322 0.600 0.400 CB 1.034 Z: 8 3.603 1.652 0.240 0.504 0.857 0.714 CB 0.773 7 residues pruned to eliminate duplicates Z: 8 11.274 1.717 0.595 0.701 1.000 0.429 CB 1.296 10 residues pruned to eliminate duplicates Z: 7 5.696 1.433 0.616 0.778 0.833 0.667 N 0.943 8 residues pruned to eliminate duplicates Z: 18 11.109 1.573 0.391 0.829 1.000 0.941 CB 0.927 18 residues pruned to eliminate duplicates Z: 11 6.444 1.690 0.426 0.820 0.900 0.700 CB 0.712 11 residues pruned to eliminate duplicates Z: 13 5.030 1.708 0.349 0.395 0.833 0.333 N 0.845 13 residues pruned to eliminate duplicates Z: 10 7.229 1.762 0.685 0.530 0.778 0.556 N 1.014 10 residues pruned to eliminate duplicates Z: 9 6.292 1.746 0.154 0.694 1.000 0.500 CB 0.925 9 residues pruned to eliminate duplicates Z: 6 8.699 1.933 0.774 0.605 0.800 0.600 N 1.284 Z: 11 7.613 1.734 0.227 0.758 1.000 0.900 CB 0.899 7 residues pruned to eliminate duplicates Z: 11 6.742 1.730 0.299 0.697 0.900 0.400 CB 0.881 21 residues pruned to eliminate duplicates Z: 11 11.689 1.799 0.695 0.686 0.900 0.600 N 1.135 10 residues pruned to eliminate duplicates Z: 12 9.491 1.727 0.367 0.790 1.000 0.636 CB 0.940 12 residues pruned to eliminate duplicates Z: 6 2.329 1.551 -0.104 0.808 1.000 0.600 CB 0.573 6 residues pruned to eliminate duplicates Z: 6 3.383 1.733 0.579 0.623 0.800 0.400 CB 0.615 6 residues pruned to eliminate duplicates 68 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 12 D: 17 E: 10 F: 17 CC for partial structure against native data = 12.44 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.517, Connect. = 0.563 for dens.mod. cycle 1 = 0.300, Contrast = 0.592, Connect. = 0.608 for dens.mod. cycle 2 = 0.300, Contrast = 0.606, Connect. = 0.643 for dens.mod. cycle 3 = 0.300, Contrast = 0.589, Connect. = 0.652 for dens.mod. cycle 4 = 0.300, Contrast = 0.577, Connect. = 0.659 for dens.mod. cycle 5 = 0.300, Contrast = 0.569, Connect. = 0.664 for dens.mod. cycle 6 = 0.300, Contrast = 0.562, Connect. = 0.668 for dens.mod. cycle 7 = 0.300, Contrast = 0.556, Connect. = 0.670 for dens.mod. cycle 8 = 0.300, Contrast = 0.552, Connect. = 0.673 for dens.mod. cycle 9 = 0.300, Contrast = 0.547, Connect. = 0.675 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1567 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 198 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 6.523 1.628 0.945 0.696 0.727 0.636 CB 0.714 B: 11 19.893 2.160 0.277 0.809 1.000 0.700 CB 1.742 C: 9 14.725 1.863 0.465 0.852 1.000 0.875 O 1.410 6 residues pruned to eliminate duplicates 7 1.880 1.775 -0.032 0.181 0.667 0.167 CB 0.983 ? D: 6 3.915 1.729 0.227 0.295 0.800 0.600 CB 1.297 E: 9 6.455 1.487 0.567 0.761 1.000 0.625 CB 0.777 F: 10 2.989 1.699 0.419 0.219 0.556 0.333 N 1.035 G: 6 4.224 1.701 0.470 0.313 0.800 0.600 CB 1.161 H: 6 5.289 1.861 -0.217 0.826 1.000 0.800 CB 1.225 I: 6 4.354 1.914 -0.112 0.496 1.000 0.600 CB 1.150 J: 7 3.987 1.858 0.380 0.808 0.833 0.833 CB 0.582 K: 9 6.047 1.594 0.330 0.811 1.000 0.875 CB 0.769 L: 10 8.584 1.969 0.268 0.764 0.889 0.778 CB 1.020 M: 13 6.639 1.691 0.685 0.460 0.667 0.417 N 1.051 N: 10 4.062 1.619 -0.158 0.865 1.000 0.667 CB 0.728 6 residues pruned to eliminate duplicates 6 0.913 1.415 0.676 0.279 0.600 0.400 CB 0.368 ? O: 8 6.298 1.708 0.409 0.699 0.857 0.571 CB 0.962 6 residues pruned to eliminate duplicates P: 7 9.587 1.791 0.090 0.896 1.000 0.833 N 1.436 8 residues pruned to eliminate duplicates Q: 9 5.403 1.773 0.170 0.438 0.750 0.625 CB 1.310 R: 10 11.588 1.768 0.640 0.762 0.889 0.556 CB 1.188 22 residues pruned to eliminate duplicates S: 10 9.853 1.914 0.040 0.868 1.000 0.889 CB 1.205 T: 11 9.277 1.954 0.449 0.571 0.800 0.500 CB 1.209 10 residues pruned to eliminate duplicates U: 8 8.025 1.584 0.952 0.374 0.857 0.286 CB 1.309 8 residues pruned to eliminate duplicates V: 8 5.630 1.765 0.200 0.737 1.000 0.857 CB 0.812 5 residues pruned to eliminate duplicates W: 11 9.900 1.815 0.578 0.791 0.900 0.500 CB 0.941 X: 11 3.695 1.565 0.586 0.205 0.600 0.200 CB 1.113 Y: 7 5.135 1.775 0.069 0.590 0.833 0.833 CB 1.216 8 residues pruned to eliminate duplicates Z: 6 2.991 1.618 0.316 0.651 0.800 0.600 N 0.682 6 residues pruned to eliminate duplicates Z: 12 5.804 1.795 0.479 0.367 0.727 0.364 CB 1.045 12 residues pruned to eliminate duplicates Z: 10 2.571 1.617 0.377 0.228 0.667 0.222 CB 0.793 Z: 10 2.831 1.725 -0.053 0.215 0.889 0.444 CB 0.910 10 residues pruned to eliminate duplicates 6 1.959 1.215 0.277 0.248 1.000 0.400 N 0.755 ? Z: 10 6.733 2.090 0.301 0.374 0.889 0.556 N 1.063 10 residues pruned to eliminate duplicates Z: 8 2.321 1.677 0.016 0.308 0.857 0.429 CB 0.743 Z: 6 3.277 1.669 0.020 0.427 0.800 0.600 CB 1.160 Using tripeptides from previous cycle as seeds Z: 6 10.503 2.087 0.268 0.787 1.000 0.400 CB 1.379 7 residues pruned to eliminate duplicates Z: 8 13.812 1.870 0.583 0.783 1.000 0.714 N 1.373 12 residues pruned to eliminate duplicates Z: 8 12.372 1.891 0.265 0.856 1.000 1.000 N 1.442 8 residues pruned to eliminate duplicates Z: 11 11.971 1.718 0.644 0.644 1.000 0.500 N 1.172 11 residues pruned to eliminate duplicates Z: 12 8.038 1.608 0.591 0.363 0.818 0.455 CB 1.341 7 residues pruned to eliminate duplicates Z: 8 11.739 1.942 0.164 0.873 1.000 1.000 N 1.430 8 residues pruned to eliminate duplicates Z: 13 11.597 1.787 0.406 0.524 1.000 0.500 N 1.302 13 residues pruned to eliminate duplicates Z: 14 8.476 1.722 0.351 0.461 0.846 0.538 N 1.243 14 residues pruned to eliminate duplicates Z: 13 9.855 1.775 0.196 0.603 0.833 0.583 N 1.457 13 residues pruned to eliminate duplicates Z: 11 4.127 1.696 0.383 0.203 0.600 0.500 O 1.319 11 residues pruned to eliminate duplicates Z: 9 11.512 2.173 0.526 0.442 0.875 0.500 CB 1.489 9 residues pruned to eliminate duplicates Z: 7 6.241 1.925 0.501 0.451 0.667 0.333 CB 1.391 7 residues pruned to eliminate duplicates Z: 12 4.709 1.770 0.311 0.278 0.636 0.273 CB 1.235 12 residues pruned to eliminate duplicates Z: 8 4.950 2.110 0.024 0.497 0.571 0.286 O 1.521 8 residues pruned to eliminate duplicates Z: 12 11.564 2.155 0.080 0.447 0.909 0.545 N 1.742 12 residues pruned to eliminate duplicates Z: 10 7.971 2.195 -0.104 0.601 0.889 0.556 N 1.380 10 residues pruned to eliminate duplicates Z: 12 12.421 2.162 0.451 0.473 0.818 0.636 CB 1.500 12 residues pruned to eliminate duplicates Z: 8 12.669 2.035 0.452 0.594 0.857 0.714 CB 1.727 8 residues pruned to eliminate duplicates Z: 13 11.793 2.032 0.778 0.375 0.667 0.500 CB 1.615 13 residues pruned to eliminate duplicates Z: 7 7.523 2.298 0.878 0.451 0.500 0.500 CB 1.496 7 residues pruned to eliminate duplicates Z: 14 14.881 2.041 0.531 0.613 0.923 0.462 N 1.285 13 residues pruned to eliminate duplicates Z: 7 14.024 1.963 0.736 0.763 0.833 0.667 N 1.597 6 residues pruned to eliminate duplicates Z: 10 18.323 1.956 0.511 0.795 1.000 0.667 CB 1.595 10 residues pruned to eliminate duplicates Z: 7 14.026 1.998 0.800 0.807 1.000 0.500 CB 1.218 9 residues pruned to eliminate duplicates Z: 10 13.058 1.999 0.534 0.775 0.889 0.556 CB 1.252 10 residues pruned to eliminate duplicates Z: 8 17.020 2.051 0.385 0.888 1.000 0.714 CB 1.631 6 residues pruned to eliminate duplicates Z: 6 17.271 1.990 0.714 0.836 1.000 0.600 N 1.694 12 residues pruned to eliminate duplicates Z: 9 14.843 1.976 0.433 0.868 1.000 0.750 CB 1.354 9 residues pruned to eliminate duplicates Z: 9 10.426 1.889 1.189 0.738 0.750 0.625 CB 0.960 9 residues pruned to eliminate duplicates Z: 8 5.789 1.828 1.160 0.535 0.714 0.429 N 0.750 8 residues pruned to eliminate duplicates Z: 14 7.675 1.605 0.676 0.457 0.769 0.538 CB 1.076 16 residues pruned to eliminate duplicates Z: 11 9.965 1.626 0.342 0.882 1.000 0.900 CB 1.045 11 residues pruned to eliminate duplicates Z: 6 4.004 1.792 -0.141 0.733 1.000 0.600 N 0.944 6 residues pruned to eliminate duplicates Z: 10 6.444 1.835 0.029 0.716 1.000 0.667 CB 0.936 10 residues pruned to eliminate duplicates Z: 9 8.176 1.890 0.439 0.618 0.875 0.625 CB 1.087 11 residues pruned to eliminate duplicates Z: 9 6.003 1.836 0.059 0.881 1.000 1.000 CB 0.790 9 residues pruned to eliminate duplicates Z: 10 8.099 1.907 0.439 0.506 0.889 0.556 N 1.100 10 residues pruned to eliminate duplicates Z: 7 5.545 1.918 0.176 0.788 1.000 0.667 CB 0.779 7 residues pruned to eliminate duplicates Z: 8 6.734 1.729 0.370 0.757 0.857 0.571 CB 0.998 Z: 10 7.769 1.766 0.502 0.851 0.889 0.778 CB 0.813 15 residues pruned to eliminate duplicates Z: 14 8.595 1.760 0.489 0.806 0.923 0.538 CB 0.754 14 residues pruned to eliminate duplicates 65 residues left after pruning, divided into chains as follows: A: 7 B: 13 C: 17 D: 10 E: 18 CC for partial structure against native data = 9.93 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.559, Connect. = 0.564 for dens.mod. cycle 1 = 0.300, Contrast = 0.626, Connect. = 0.601 for dens.mod. cycle 2 = 0.300, Contrast = 0.632, Connect. = 0.635 for dens.mod. cycle 3 = 0.300, Contrast = 0.612, Connect. = 0.647 for dens.mod. cycle 4 = 0.300, Contrast = 0.596, Connect. = 0.655 for dens.mod. cycle 5 = 0.300, Contrast = 0.585, Connect. = 0.660 for dens.mod. cycle 6 = 0.300, Contrast = 0.576, Connect. = 0.665 for dens.mod. cycle 7 = 0.300, Contrast = 0.568, Connect. = 0.668 for dens.mod. cycle 8 = 0.300, Contrast = 0.562, Connect. = 0.671 for dens.mod. cycle 9 = 0.300, Contrast = 0.558, Connect. = 0.673 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1572 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 178 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 4.962 1.836 0.401 0.703 0.875 0.500 CB 0.648 B: 9 2.883 1.645 0.750 0.315 0.625 0.500 CB 0.695 C: 6 2.277 2.257 -0.173 0.385 1.000 0.600 CB 0.616 D: 6 3.198 1.986 -0.384 0.831 1.000 0.800 CB 0.878 6 0.988 1.488 -0.069 0.540 0.800 0.400 CB 0.383 ? E: 9 10.615 1.663 0.459 0.813 1.000 0.750 CB 1.179 F: 8 3.805 1.589 0.847 0.209 0.571 0.286 CB 1.209 G: 13 7.812 1.841 0.390 0.659 0.667 0.333 CB 1.141 6 1.545 1.160 0.272 0.595 0.800 0.600 N 0.534 ? H: 12 15.672 2.001 0.632 0.857 1.000 0.818 CB 1.067 9 residues pruned to eliminate duplicates I: 9 6.931 1.639 0.584 0.745 0.750 0.750 N 1.011 J: 10 2.115 1.495 0.701 0.281 0.667 0.556 CB 0.533 K: 6 4.675 1.370 0.447 0.764 1.000 0.400 CB 0.834 L: 6 2.169 1.667 0.333 0.135 0.800 0.000 CB 0.859 M: 6 3.298 1.349 1.653 0.512 0.600 0.600 CB 0.678 N: 6 4.258 1.887 0.097 0.474 0.600 0.600 CB 1.573 O: 8 4.393 1.299 0.244 0.775 1.000 0.714 N 0.806 P: 7 5.501 1.436 0.329 0.732 0.833 0.833 CB 1.147 7 1.546 1.525 0.353 0.794 1.000 0.500 CB 0.236 ? Q: 7 5.167 1.695 0.100 0.662 0.833 0.500 O 1.168 6 residues pruned to eliminate duplicates R: 7 2.310 1.253 0.089 0.322 1.000 0.500 CB 0.841 6 1.945 1.172 0.775 0.100 0.800 0.200 O 0.871 ? S: 6 8.419 1.824 0.365 0.835 1.000 0.800 CB 1.133 6 1.571 1.173 0.350 0.821 0.800 0.600 CB 0.420 ? T: 7 2.749 1.613 0.671 0.236 0.667 0.333 N 0.848 U: 8 3.201 1.377 0.577 0.459 0.714 0.429 N 0.814 V: 11 5.782 1.612 0.689 0.317 0.900 0.700 CB 0.913 W: 9 4.665 1.618 0.768 0.385 0.750 0.625 N 0.868 6 0.953 1.486 0.117 0.688 1.000 0.400 CB 0.216 ? X: 6 2.968 1.456 0.580 0.473 0.600 0.600 N 0.989 Y: 8 13.682 1.838 0.530 0.880 1.000 0.857 CB 1.333 9 residues pruned to eliminate duplicates 6 1.088 1.280 0.495 0.338 0.800 0.400 CB 0.380 ? Z: 7 2.257 1.152 0.343 0.294 1.000 0.667 N 0.750 Using tripeptides from previous cycle as seeds Z: 7 5.461 1.791 0.392 0.808 1.000 0.333 CB 0.684 7 residues pruned to eliminate duplicates Z: 6 3.056 1.298 0.598 0.316 1.000 0.400 N 0.807 Z: 10 7.109 1.660 0.379 0.337 1.000 0.333 CB 1.237 Z: 6 8.124 2.128 -0.097 0.628 1.000 0.600 N 1.676 9 residues pruned to eliminate duplicates Z: 9 9.682 1.748 0.444 0.871 1.000 0.875 N 0.989 6 residues pruned to eliminate duplicates Z: 8 10.186 1.899 0.389 0.820 1.000 0.571 N 1.106 9 residues pruned to eliminate duplicates Z: 9 6.768 1.890 -0.180 0.813 0.875 0.500 N 1.343 9 residues pruned to eliminate duplicates Z: 10 11.102 1.834 0.557 0.450 0.889 0.667 N 1.534 9 residues pruned to eliminate duplicates Z: 8 12.033 2.026 0.180 0.789 1.000 0.857 N 1.475 Z: 9 4.396 1.600 0.607 0.587 0.625 0.500 CB 0.889 Z: 12 7.921 1.831 0.335 0.700 0.818 0.364 CB 0.995 8 residues pruned to eliminate duplicates Z: 11 12.162 1.998 0.183 0.748 0.900 0.700 CB 1.449 20 residues pruned to eliminate duplicates Z: 9 13.532 1.786 0.615 0.852 0.875 0.625 CA 1.402 9 residues pruned to eliminate duplicates Z: 9 11.601 2.145 0.542 0.582 0.875 0.625 CB 1.310 9 residues pruned to eliminate duplicates Z: 10 12.924 2.129 0.264 0.550 1.000 0.333 N 1.525 10 residues pruned to eliminate duplicates Z: 9 10.389 2.143 0.416 0.539 0.875 0.625 CB 1.331 9 residues pruned to eliminate duplicates Z: 6 6.298 1.903 0.855 0.540 0.800 0.400 CB 0.959 6 residues pruned to eliminate duplicates Z: 6 4.302 1.697 0.546 0.568 0.800 0.200 N 0.858 6 residues pruned to eliminate duplicates Z: 8 4.656 1.826 0.194 0.437 0.571 0.286 CB 1.507 Z: 10 17.585 1.870 0.712 0.825 1.000 0.556 N 1.382 16 residues pruned to eliminate duplicates Z: 10 17.712 1.893 0.663 0.824 1.000 0.667 N 1.416 10 residues pruned to eliminate duplicates Z: 6 11.362 1.984 0.609 0.581 1.000 0.400 N 1.473 6 residues pruned to eliminate duplicates Z: 8 11.539 1.809 0.616 0.749 0.857 0.429 CB 1.394 8 residues pruned to eliminate duplicates Z: 8 19.622 1.951 0.770 0.863 1.000 0.714 CB 1.576 8 residues pruned to eliminate duplicates Z: 10 12.201 1.749 0.625 0.806 1.000 0.667 N 1.096 10 residues pruned to eliminate duplicates Z: 12 8.431 1.646 0.771 0.520 0.727 0.273 N 1.176 12 residues pruned to eliminate duplicates Z: 11 6.371 1.575 0.308 0.822 0.900 0.700 N 0.822 Z: 7 2.613 1.524 1.024 0.669 0.667 0.500 CB 0.444 7 residues pruned to eliminate duplicates Z: 7 10.865 1.723 0.523 0.843 1.000 0.833 CB 1.258 Z: 8 8.370 1.575 0.769 0.852 1.000 0.714 CB 0.840 6 residues pruned to eliminate duplicates Z: 10 9.381 1.643 0.486 0.839 1.000 0.778 CB 0.957 28 residues pruned to eliminate duplicates Z: 7 4.023 1.597 -0.008 0.810 1.000 0.667 CB 0.792 6 residues pruned to eliminate duplicates Z: 10 5.830 1.648 0.489 0.796 0.889 0.556 CB 0.687 9 residues pruned to eliminate duplicates Z: 6 2.858 1.517 0.615 0.678 0.800 0.600 CB 0.554 6 residues pruned to eliminate duplicates 57 residues left after pruning, divided into chains as follows: A: 12 B: 7 C: 6 D: 10 E: 10 F: 12 CC for partial structure against native data = 9.87 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.489, Connect. = 0.553 for dens.mod. cycle 1 = 0.300, Contrast = 0.564, Connect. = 0.598 for dens.mod. cycle 2 = 0.300, Contrast = 0.585, Connect. = 0.634 for dens.mod. cycle 3 = 0.300, Contrast = 0.571, Connect. = 0.645 for dens.mod. cycle 4 = 0.300, Contrast = 0.560, Connect. = 0.652 for dens.mod. cycle 5 = 0.300, Contrast = 0.552, Connect. = 0.658 for dens.mod. cycle 6 = 0.300, Contrast = 0.547, Connect. = 0.662 for dens.mod. cycle 7 = 0.300, Contrast = 0.543, Connect. = 0.667 for dens.mod. cycle 8 = 0.300, Contrast = 0.541, Connect. = 0.669 for dens.mod. cycle 9 = 0.300, Contrast = 0.538, Connect. = 0.672 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1575 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 188 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 10.918 2.085 0.609 0.764 0.833 0.667 CB 1.261 B: 6 9.402 1.939 0.435 0.836 1.000 0.800 CB 1.131 C: 13 15.992 1.850 0.380 0.728 1.000 0.667 N 1.472 D: 6 5.007 2.038 0.059 0.475 0.800 0.800 N 1.330 E: 9 10.432 1.818 0.701 0.838 1.000 0.750 CB 0.892 F: 9 10.573 1.921 0.326 0.840 0.875 0.750 CB 1.252 9 residues pruned to eliminate duplicates G: 11 8.476 1.930 0.153 0.754 0.900 0.600 CB 1.067 9 residues pruned to eliminate duplicates H: 10 8.604 1.782 0.404 0.726 0.778 0.667 CB 1.203 10 residues pruned to eliminate duplicates I: 7 10.242 1.647 1.192 0.753 1.000 0.667 N 0.925 6 residues pruned to eliminate duplicates J: 9 4.649 1.767 0.045 0.769 0.875 0.625 CB 0.801 K: 7 3.983 1.581 0.505 0.282 0.833 0.500 CB 1.048 L: 9 4.319 1.769 0.083 0.567 0.750 0.375 CB 0.996 M: 6 10.477 2.052 0.249 0.845 1.000 1.000 N 1.360 6 residues pruned to eliminate duplicates N: 6 4.442 1.623 0.293 0.466 0.800 0.400 N 1.224 O: 7 6.813 1.937 0.754 0.850 1.000 0.833 CB 0.607 P: 6 5.795 2.077 0.698 0.572 0.800 0.400 CB 0.857 Q: 7 8.185 2.002 0.504 0.624 0.833 0.500 CB 1.184 6 residues pruned to eliminate duplicates R: 6 3.091 1.482 0.797 0.298 0.600 0.600 CB 1.084 S: 11 2.125 1.158 0.103 0.312 0.800 0.300 CB 0.810 T: 6 3.946 1.931 0.467 0.317 0.800 0.800 CB 0.953 U: 8 9.106 1.709 0.669 0.791 1.000 0.857 CB 0.934 8 residues pruned to eliminate duplicates V: 7 2.136 1.251 0.868 0.242 0.667 0.500 CB 0.754 W: 13 5.847 1.865 0.355 0.249 0.833 0.250 CB 1.070 X: 14 4.417 1.554 0.334 0.279 0.846 0.308 CB 0.896 9 residues pruned to eliminate duplicates Y: 11 2.030 1.580 0.103 0.144 0.800 0.300 CB 0.715 Z: 11 4.797 1.673 0.144 0.572 0.800 0.400 CB 0.923 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 11.490 1.973 0.116 0.819 1.000 0.833 CB 1.142 9 residues pruned to eliminate duplicates Z: 12 13.629 2.028 0.494 0.841 0.818 0.545 CB 1.237 13 residues pruned to eliminate duplicates Z: 10 15.169 2.283 0.363 0.801 0.889 0.556 CB 1.404 11 residues pruned to eliminate duplicates Z: 11 14.938 2.230 0.436 0.864 0.900 0.700 CB 1.202 10 residues pruned to eliminate duplicates Z: 9 11.626 2.255 0.232 0.805 0.875 0.625 CB 1.295 9 residues pruned to eliminate duplicates Z: 11 9.633 2.202 -0.068 0.717 1.000 0.700 CB 1.220 11 residues pruned to eliminate duplicates Z: 10 11.638 2.270 0.201 0.612 0.889 0.333 CB 1.439 10 residues pruned to eliminate duplicates Z: 10 8.926 2.173 0.607 0.613 0.778 0.222 CB 0.984 9 residues pruned to eliminate duplicates Z: 10 13.317 2.205 0.435 0.793 0.889 0.556 CB 1.220 11 residues pruned to eliminate duplicates Z: 12 15.002 1.963 0.340 0.828 0.909 0.636 CB 1.423 12 residues pruned to eliminate duplicates Z: 6 6.310 1.791 0.424 0.564 0.800 0.400 CA 1.301 6 residues pruned to eliminate duplicates Z: 6 6.624 1.426 0.692 0.466 1.000 0.600 O 1.270 5 residues pruned to eliminate duplicates Z: 6 3.519 1.541 0.263 0.376 1.000 0.400 N 0.923 6 residues pruned to eliminate duplicates Z: 6 4.026 1.883 0.147 0.391 0.800 0.600 CB 1.170 4 residues pruned to eliminate duplicates Z: 12 8.033 1.688 0.491 0.508 0.909 0.364 CB 1.051 13 residues pruned to eliminate duplicates Z: 8 11.318 1.880 0.276 0.788 1.000 0.857 N 1.385 8 residues pruned to eliminate duplicates Z: 9 12.414 1.887 0.241 0.875 1.000 0.875 CB 1.364 7 residues pruned to eliminate duplicates Z: 8 13.305 1.965 0.478 0.769 1.000 0.714 N 1.365 8 residues pruned to eliminate duplicates Z: 7 11.290 1.899 0.348 0.785 1.000 0.833 N 1.401 7 residues pruned to eliminate duplicates Z: 6 9.831 2.036 0.603 0.729 0.800 0.800 N 1.370 6 residues pruned to eliminate duplicates Z: 9 11.893 1.987 0.521 0.726 0.875 0.750 N 1.297 9 residues pruned to eliminate duplicates Z: 10 11.392 1.822 0.362 0.688 1.000 0.667 N 1.288 8 residues pruned to eliminate duplicates Z: 11 15.327 1.829 0.430 0.791 1.000 0.700 N 1.436 12 residues pruned to eliminate duplicates Z: 9 14.886 1.951 0.551 0.809 1.000 0.625 CB 1.328 9 residues pruned to eliminate duplicates Z: 8 14.102 1.988 0.489 0.844 1.000 0.857 CB 1.340 8 residues pruned to eliminate duplicates Z: 9 7.050 1.981 0.583 0.545 0.500 0.375 CB 1.522 9 residues pruned to eliminate duplicates Z: 9 9.763 1.940 0.321 0.620 0.875 0.625 CB 1.374 10 residues pruned to eliminate duplicates Z: 9 16.504 2.001 0.424 0.838 1.000 0.750 N 1.531 9 residues pruned to eliminate duplicates Z: 11 17.660 1.910 0.576 0.862 1.000 0.400 CB 1.362 10 residues pruned to eliminate duplicates Z: 6 5.418 1.828 0.645 0.577 0.800 0.400 CB 0.934 Z: 11 11.848 1.952 0.352 0.861 1.000 0.900 CB 1.043 12 residues pruned to eliminate duplicates Z: 7 13.192 2.062 0.406 0.828 1.000 0.667 CB 1.399 7 residues pruned to eliminate duplicates Z: 10 16.610 2.001 0.563 0.814 1.000 0.667 CB 1.348 11 residues pruned to eliminate duplicates Z: 8 11.386 2.016 0.358 0.785 0.857 0.714 CB 1.427 8 residues pruned to eliminate duplicates Z: 8 10.334 2.070 0.596 0.703 0.857 0.571 CB 1.146 8 residues pruned to eliminate duplicates Z: 8 4.883 1.734 -0.043 0.670 1.000 0.571 CB 0.951 4 residues pruned to eliminate duplicates Z: 11 14.217 1.968 0.648 0.813 0.900 0.600 CB 1.173 11 residues pruned to eliminate duplicates 65 residues left after pruning, divided into chains as follows: A: 12 B: 7 C: 7 D: 14 E: 11 F: 14 CC for partial structure against native data = 10.15 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.504, Connect. = 0.561 for dens.mod. cycle 1 = 0.300, Contrast = 0.572, Connect. = 0.596 for dens.mod. cycle 2 = 0.300, Contrast = 0.588, Connect. = 0.633 for dens.mod. cycle 3 = 0.300, Contrast = 0.573, Connect. = 0.645 for dens.mod. cycle 4 = 0.300, Contrast = 0.562, Connect. = 0.654 for dens.mod. cycle 5 = 0.300, Contrast = 0.554, Connect. = 0.660 for dens.mod. cycle 6 = 0.300, Contrast = 0.548, Connect. = 0.665 for dens.mod. cycle 7 = 0.300, Contrast = 0.543, Connect. = 0.669 for dens.mod. cycle 8 = 0.300, Contrast = 0.539, Connect. = 0.671 for dens.mod. cycle 9 = 0.300, Contrast = 0.536, Connect. = 0.674 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1560 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 193 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 3.411 1.922 -0.070 0.532 0.700 0.500 CB 0.835 B: 9 14.202 1.930 0.598 0.856 1.000 0.500 CB 1.200 C: 8 4.743 1.731 0.236 0.344 0.857 0.714 CB 1.157 D: 9 5.970 1.955 -0.111 0.806 1.000 0.750 CB 0.930 E: 6 7.201 2.010 0.278 0.613 0.800 0.600 O 1.407 11 residues pruned to eliminate duplicates F: 9 3.581 1.626 0.388 0.427 0.750 0.625 CB 0.808 G: 8 9.077 1.967 0.095 0.800 0.857 0.714 CB 1.429 H: 11 11.064 1.844 0.360 0.818 1.000 0.700 CB 1.059 8 residues pruned to eliminate duplicates I: 9 14.651 2.026 0.368 0.879 1.000 0.875 CB 1.355 J: 9 5.263 1.596 0.535 0.446 0.750 0.375 CB 1.070 7 residues pruned to eliminate duplicates K: 7 6.298 2.045 0.082 0.699 0.667 0.667 CB 1.453 L: 6 8.802 1.953 0.266 0.656 1.000 0.400 CB 1.377 8 residues pruned to eliminate duplicates M: 9 6.877 1.794 0.833 0.630 0.750 0.625 N 0.872 9 residues pruned to eliminate duplicates N: 10 5.292 2.000 0.281 0.653 0.889 0.556 CB 0.672 O: 6 4.157 1.233 0.508 0.819 1.000 1.000 CB 0.758 P: 8 6.614 1.793 0.151 0.473 1.000 0.857 CB 1.245 7 residues pruned to eliminate duplicates Q: 6 4.533 1.383 0.651 0.593 1.000 0.800 CB 0.813 R: 8 8.754 1.722 0.991 0.663 0.714 0.571 CB 1.162 8 residues pruned to eliminate duplicates S: 7 4.237 1.581 0.533 0.365 0.667 0.500 CB 1.239 T: 8 8.380 1.931 0.243 0.766 0.857 0.571 CB 1.216 8 residues pruned to eliminate duplicates U: 6 3.871 1.688 0.348 0.326 0.800 0.600 CB 1.151 V: 12 10.870 1.820 0.246 0.864 1.000 0.636 CB 1.060 7 residues pruned to eliminate duplicates W: 10 4.734 1.565 0.254 0.508 0.889 0.222 CB 0.897 X: 7 5.833 1.705 0.318 0.807 0.833 0.667 CB 0.973 7 residues pruned to eliminate duplicates Y: 10 3.600 1.690 0.053 0.366 0.889 0.667 CB 0.875 10 residues pruned to eliminate duplicates Z: 9 5.718 1.602 0.244 0.376 1.000 0.625 CB 1.159 Z: 6 4.459 1.505 0.593 0.295 0.800 0.400 CA 1.308 Z: 11 2.567 1.464 0.512 0.188 0.700 0.300 CB 0.761 Z: 14 8.270 1.651 0.377 0.578 0.846 0.538 CB 1.107 9 residues pruned to eliminate duplicates 8 1.881 1.355 0.368 0.355 0.429 0.143 CB 1.046 ? Z: 13 5.699 1.439 0.357 0.485 0.750 0.583 CB 1.141 Z: 8 4.815 1.234 0.391 0.719 1.000 0.571 N 0.870 Using tripeptides from previous cycle as seeds Z: 6 5.108 1.930 0.347 0.489 0.800 0.600 N 1.111 Z: 7 4.596 2.050 0.300 0.708 0.833 0.667 CB 0.699 7 residues pruned to eliminate duplicates Z: 7 6.536 2.126 0.208 0.547 0.833 0.833 CB 1.190 5 residues pruned to eliminate duplicates Z: 9 10.620 2.167 0.313 0.783 0.750 0.625 CB 1.372 25 residues pruned to eliminate duplicates Z: 8 15.710 2.132 0.453 0.797 1.000 0.571 CB 1.478 8 residues pruned to eliminate duplicates Z: 9 11.987 2.081 0.622 0.775 0.750 0.250 CB 1.314 9 residues pruned to eliminate duplicates Z: 9 12.290 2.214 0.220 0.821 1.000 0.500 CB 1.218 9 residues pruned to eliminate duplicates Z: 12 10.305 2.024 0.363 0.789 0.818 0.455 CB 1.068 10 residues pruned to eliminate duplicates Z: 12 11.843 1.999 0.374 0.862 1.000 0.727 CB 0.955 12 residues pruned to eliminate duplicates Z: 11 11.523 2.175 0.251 0.852 0.900 0.700 CB 1.100 12 residues pruned to eliminate duplicates Z: 6 7.354 1.680 0.510 0.493 1.000 1.000 CB 1.305 7 residues pruned to eliminate duplicates Z: 8 3.676 1.327 0.492 0.619 0.714 0.286 CA 0.878 6 residues pruned to eliminate duplicates Z: 6 4.344 1.668 0.139 0.403 1.000 0.400 CA 1.133 7 residues pruned to eliminate duplicates Z: 7 3.076 1.741 0.034 0.584 0.833 0.500 CB 0.772 7 residues pruned to eliminate duplicates Z: 8 5.443 1.906 0.021 0.545 1.000 0.571 N 1.011 7 residues pruned to eliminate duplicates Z: 8 6.784 1.874 0.206 0.770 0.857 0.571 CB 1.043 7 residues pruned to eliminate duplicates Z: 9 16.447 1.890 0.602 0.815 1.000 1.000 CB 1.460 18 residues pruned to eliminate duplicates Z: 8 8.652 1.747 0.519 0.537 0.857 0.429 N 1.387 8 residues pruned to eliminate duplicates Z: 10 10.169 1.861 0.439 0.687 0.889 0.556 N 1.200 10 residues pruned to eliminate duplicates Z: 9 10.591 1.957 0.345 0.766 0.875 0.875 CB 1.284 9 residues pruned to eliminate duplicates Z: 6 5.784 2.085 0.616 0.333 0.800 0.400 CB 1.152 6 residues pruned to eliminate duplicates 6 0.146 1.819 -0.239 0.676 0.800 0.400 CB 0.050 ? Z: 10 16.795 2.159 0.227 0.870 1.000 0.667 CB 1.542 11 residues pruned to eliminate duplicates Z: 10 15.755 2.118 0.315 0.840 1.000 0.556 CB 1.407 10 residues pruned to eliminate duplicates Z: 10 13.063 2.087 0.167 0.809 1.000 0.444 CB 1.365 10 residues pruned to eliminate duplicates Z: 11 19.288 2.113 0.472 0.863 1.000 0.600 CB 1.438 11 residues pruned to eliminate duplicates Z: 12 16.224 1.964 0.481 0.817 0.909 0.455 CB 1.405 12 residues pruned to eliminate duplicates Z: 11 12.517 1.925 0.631 0.829 0.800 0.600 CB 1.186 11 residues pruned to eliminate duplicates Z: 10 15.630 2.147 0.164 0.781 1.000 0.556 CB 1.628 10 residues pruned to eliminate duplicates Z: 13 13.362 1.800 0.475 0.852 1.000 0.667 CB 1.075 13 residues pruned to eliminate duplicates Z: 14 10.836 1.755 0.312 0.844 1.000 0.923 CB 0.971 14 residues pruned to eliminate duplicates Z: 13 10.310 1.799 0.150 0.804 0.917 0.833 CB 1.203 13 residues pruned to eliminate duplicates Z: 11 10.478 1.832 0.413 0.839 1.000 0.800 CB 0.956 11 residues pruned to eliminate duplicates Z: 6 8.382 1.895 0.342 0.644 1.000 0.600 N 1.288 6 residues pruned to eliminate duplicates Z: 9 7.038 1.996 0.278 0.672 0.750 0.625 CB 1.109 9 residues pruned to eliminate duplicates Z: 12 10.858 1.787 0.600 0.594 0.818 0.545 N 1.279 13 residues pruned to eliminate duplicates Z: 7 4.770 1.932 0.298 0.720 0.833 0.667 CB 0.764 7 residues pruned to eliminate duplicates Z: 8 6.159 1.887 0.263 0.558 0.857 0.571 CB 1.077 7 residues pruned to eliminate duplicates Z: 7 5.822 1.802 0.341 0.802 0.833 0.833 CB 0.906 7 residues pruned to eliminate duplicates Z: 11 11.566 1.835 0.525 0.793 0.900 0.800 N 1.123 11 residues pruned to eliminate duplicates 74 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 12 D: 6 E: 7 F: 9 G: 12 H: 14 CC for partial structure against native data = 9.28 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.501, Connect. = 0.554 for dens.mod. cycle 1 = 0.300, Contrast = 0.581, Connect. = 0.604 for dens.mod. cycle 2 = 0.300, Contrast = 0.591, Connect. = 0.637 for dens.mod. cycle 3 = 0.300, Contrast = 0.573, Connect. = 0.648 for dens.mod. cycle 4 = 0.300, Contrast = 0.560, Connect. = 0.654 for dens.mod. cycle 5 = 0.300, Contrast = 0.551, Connect. = 0.660 for dens.mod. cycle 6 = 0.300, Contrast = 0.544, Connect. = 0.664 for dens.mod. cycle 7 = 0.300, Contrast = 0.539, Connect. = 0.668 for dens.mod. cycle 8 = 0.300, Contrast = 0.535, Connect. = 0.671 for dens.mod. cycle 9 = 0.300, Contrast = 0.533, Connect. = 0.673 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1537 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 195 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 12.166 2.189 0.164 0.901 1.000 1.000 CB 1.391 B: 6 7.367 1.722 0.449 0.710 0.800 0.600 CB 1.364 C: 9 14.448 1.860 0.908 0.846 0.750 0.625 N 1.426 D: 6 9.907 2.194 0.153 0.849 1.000 1.000 CB 1.298 E: 10 7.469 1.822 0.270 0.341 0.889 0.667 CB 1.438 F: 10 10.814 2.037 0.354 0.854 0.889 0.889 CB 1.086 9 residues pruned to eliminate duplicates G: 7 9.402 1.832 0.662 0.443 0.833 0.333 N 1.604 7 residues pruned to eliminate duplicates H: 7 8.885 2.117 0.437 0.705 0.833 0.667 CB 1.187 7 residues pruned to eliminate duplicates I: 7 9.747 1.916 0.527 0.741 0.833 0.500 O 1.316 6 1.129 1.342 0.491 0.279 0.600 0.600 CB 0.540 ? J: 15 11.516 1.783 0.450 0.728 0.857 0.571 CB 1.131 20 residues pruned to eliminate duplicates K: 12 3.048 1.231 0.317 0.398 0.818 0.545 CB 0.772 L: 10 12.217 1.975 0.428 0.842 0.889 0.667 CB 1.210 9 residues pruned to eliminate duplicates M: 6 3.271 1.457 0.853 0.298 0.600 0.400 O 1.132 N: 6 6.210 1.456 1.237 0.683 0.800 0.600 N 0.902 6 residues pruned to eliminate duplicates O: 6 5.495 1.429 0.182 0.628 1.000 0.200 O 1.289 6 1.216 1.192 0.387 0.299 0.600 0.400 N 0.686 ? P: 11 18.363 1.818 1.088 0.874 1.000 0.600 N 1.114 10 residues pruned to eliminate duplicates Q: 6 4.213 1.364 0.350 0.720 1.000 0.600 O 0.839 R: 8 2.590 1.482 -0.105 0.312 0.857 0.286 O 1.061 S: 7 2.831 1.542 1.144 0.161 0.500 0.333 O 1.058 T: 6 5.803 1.676 0.138 0.687 1.000 1.000 O 1.146 U: 6 4.228 1.166 0.523 0.849 1.000 0.800 N 0.790 V: 6 6.777 1.988 0.650 0.606 1.000 0.600 N 0.835 6 residues pruned to eliminate duplicates W: 6 2.354 1.567 0.206 0.435 0.800 0.400 CB 0.744 X: 8 2.788 1.290 0.401 0.468 0.714 0.571 N 0.843 Y: 9 11.056 2.003 0.438 0.612 0.875 0.375 CB 1.395 6 residues pruned to eliminate duplicates Z: 7 4.311 1.626 0.091 0.394 0.833 0.500 CB 1.331 Z: 6 3.084 1.345 0.064 0.476 1.000 0.600 CB 0.986 6 1.349 1.174 0.174 0.598 0.800 0.400 CB 0.499 ? Z: 7 2.534 1.240 0.543 0.245 0.833 0.500 N 0.871 Using tripeptides from previous cycle as seeds Z: 17 6.061 1.431 0.576 0.382 0.750 0.312 N 1.015 Z: 8 7.619 2.245 0.387 0.850 0.857 0.857 CB 0.799 Z: 7 7.104 2.211 0.905 0.871 1.000 1.000 CB 0.502 7 residues pruned to eliminate duplicates Z: 8 14.614 2.209 0.866 0.846 1.000 0.857 CB 0.996 8 residues pruned to eliminate duplicates Z: 7 7.465 2.271 0.362 0.825 0.667 0.500 CB 1.115 7 residues pruned to eliminate duplicates Z: 7 8.228 2.269 0.181 0.705 1.000 0.667 CB 1.041 7 residues pruned to eliminate duplicates Z: 6 13.033 2.332 0.649 0.637 1.000 0.800 CB 1.333 6 residues pruned to eliminate duplicates Z: 10 7.439 2.178 0.620 0.498 0.667 0.222 CB 1.056 10 residues pruned to eliminate duplicates Z: 11 7.613 1.954 0.571 0.577 0.700 0.400 CB 1.041 7 residues pruned to eliminate duplicates Z: 13 13.152 1.995 0.596 0.856 0.917 0.750 CB 0.959 22 residues pruned to eliminate duplicates Z: 8 4.792 1.644 0.791 0.836 0.857 0.714 CB 0.537 8 residues pruned to eliminate duplicates Z: 8 4.687 1.399 0.268 0.680 0.857 0.286 CB 0.987 Z: 7 5.422 1.549 0.435 0.603 0.833 0.333 CA 1.083 8 residues pruned to eliminate duplicates Z: 7 7.659 1.526 0.620 0.674 1.000 0.500 CB 1.077 7 residues pruned to eliminate duplicates Z: 6 10.447 1.995 0.280 0.840 1.000 0.800 CA 1.366 5 residues pruned to eliminate duplicates Z: 7 8.617 2.076 0.159 0.628 1.000 0.500 N 1.296 7 residues pruned to eliminate duplicates Z: 6 7.897 2.224 0.117 0.793 0.800 0.800 CB 1.375 6 residues pruned to eliminate duplicates Z: 11 8.395 1.806 0.389 0.522 0.900 0.500 N 1.151 7 residues pruned to eliminate duplicates Z: 6 6.534 1.816 0.237 0.631 1.000 0.800 CB 1.150 6 residues pruned to eliminate duplicates Z: 10 9.147 1.967 0.165 0.658 0.889 0.778 CB 1.293 10 residues pruned to eliminate duplicates Z: 9 6.829 1.677 0.327 0.451 1.000 0.375 CB 1.141 6 residues pruned to eliminate duplicates Z: 10 11.667 1.649 0.617 0.802 0.889 0.556 CB 1.261 10 residues pruned to eliminate duplicates Z: 12 12.688 1.730 0.579 0.527 1.000 0.455 CB 1.364 11 residues pruned to eliminate duplicates Z: 9 16.741 1.828 0.771 0.870 0.875 0.375 CB 1.525 13 residues pruned to eliminate duplicates Z: 8 16.072 1.974 0.906 0.838 1.000 0.571 N 1.207 8 residues pruned to eliminate duplicates Z: 8 6.969 1.944 0.669 0.695 0.857 0.429 N 0.793 8 residues pruned to eliminate duplicates Z: 10 10.404 1.961 0.681 0.764 0.778 0.667 CB 1.070 10 residues pruned to eliminate duplicates Z: 13 8.537 1.811 0.415 0.595 0.833 0.583 CB 1.054 13 residues pruned to eliminate duplicates Z: 11 13.555 1.848 0.693 0.783 1.000 0.400 CB 1.068 11 residues pruned to eliminate duplicates Z: 6 3.313 1.524 -0.003 0.474 1.000 0.200 N 1.000 6 residues pruned to eliminate duplicates Z: 6 4.579 1.694 0.643 0.471 0.800 0.600 N 0.947 Z: 6 5.869 1.632 0.125 0.781 1.000 0.800 CA 1.116 5 residues pruned to eliminate duplicates Z: 8 7.455 1.568 0.523 0.859 0.857 0.857 N 1.013 6 residues pruned to eliminate duplicates Z: 7 4.165 1.784 0.169 0.825 1.000 0.833 CB 0.615 Z: 6 3.947 1.796 0.612 0.818 1.000 1.000 CB 0.463 6 residues pruned to eliminate duplicates 90 residues left after pruning, divided into chains as follows: A: 13 B: 6 C: 6 D: 6 E: 7 F: 13 G: 11 H: 9 I: 19 CC for partial structure against native data = 12.05 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.519, Connect. = 0.569 for dens.mod. cycle 1 = 0.300, Contrast = 0.585, Connect. = 0.603 for dens.mod. cycle 2 = 0.300, Contrast = 0.599, Connect. = 0.640 for dens.mod. cycle 3 = 0.300, Contrast = 0.581, Connect. = 0.651 for dens.mod. cycle 4 = 0.300, Contrast = 0.568, Connect. = 0.658 for dens.mod. cycle 5 = 0.300, Contrast = 0.559, Connect. = 0.664 for dens.mod. cycle 6 = 0.300, Contrast = 0.553, Connect. = 0.670 for dens.mod. cycle 7 = 0.300, Contrast = 0.548, Connect. = 0.674 for dens.mod. cycle 8 = 0.300, Contrast = 0.543, Connect. = 0.677 for dens.mod. cycle 9 = 0.300, Contrast = 0.540, Connect. = 0.679 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1527 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 213 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 7.715 1.636 0.197 0.803 1.000 0.714 N 1.143 B: 8 5.188 1.984 -0.464 0.846 1.000 0.714 CB 1.369 C: 8 7.679 2.141 -0.216 0.749 1.000 0.857 CB 1.383 6 residues pruned to eliminate duplicates D: 6 2.502 1.218 1.056 0.295 0.600 0.400 CA 0.937 E: 6 6.467 1.749 0.503 0.760 0.800 0.800 N 1.091 8 1.960 1.551 0.641 0.356 0.571 0.143 O 0.595 ? F: 6 5.304 1.702 0.076 0.675 0.800 0.600 O 1.379 G: 7 8.980 1.766 0.473 0.840 1.000 0.833 N 1.051 H: 6 4.499 1.894 0.192 0.296 0.800 0.400 N 1.400 I: 9 3.987 1.590 0.343 0.680 0.750 0.250 CB 0.746 6 residues pruned to eliminate duplicates J: 7 5.301 1.574 0.180 0.479 1.000 0.500 N 1.189 K: 9 9.162 1.943 0.693 0.906 1.000 1.000 CB 0.700 L: 6 4.299 1.621 0.648 0.406 0.600 0.400 O 1.324 6 residues pruned to eliminate duplicates M: 6 2.791 1.899 0.268 0.298 0.800 0.600 CB 0.812 8 0.993 1.495 1.027 0.285 0.429 0.429 N 0.368 ? N: 10 6.103 1.743 0.094 0.746 1.000 0.889 CB 0.856 9 residues pruned to eliminate duplicates 6 0.683 1.229 0.423 0.363 0.800 0.400 CB 0.253 ? O: 10 5.431 1.708 0.690 0.323 0.667 0.444 N 1.144 P: 6 2.145 1.501 0.053 0.392 0.600 0.400 CB 1.133 Q: 7 2.548 1.474 0.216 0.253 0.833 0.167 CB 0.925 R: 6 5.102 1.619 -0.046 0.608 1.000 0.800 N 1.333 S: 6 2.500 1.148 0.716 0.298 1.000 0.600 CB 0.710 T: 10 4.647 1.697 0.607 0.315 0.556 0.333 CB 1.254 U: 7 6.356 1.475 0.823 0.523 0.833 0.833 CA 1.132 V: 11 2.159 1.301 0.565 0.198 0.700 0.300 N 0.687 W: 6 2.171 1.520 0.592 0.330 0.600 0.400 CB 0.806 6 residues pruned to eliminate duplicates X: 6 5.321 1.603 0.450 0.477 0.800 0.400 O 1.309 Y: 10 3.033 1.615 0.130 0.294 0.667 0.667 CB 1.047 Z: 12 4.776 1.906 0.478 0.196 0.636 0.455 N 1.155 6 1.249 1.194 0.217 0.467 1.000 0.600 CB 0.397 ? Z: 8 3.300 1.390 0.697 0.440 0.857 0.429 CB 0.656 Z: 6 2.460 1.168 0.532 0.451 0.800 0.800 N 0.809 Z: 15 10.223 1.740 0.479 0.534 0.857 0.429 N 1.198 5 residues pruned to eliminate duplicates Z: 7 4.382 1.486 0.274 0.418 0.833 0.333 O 1.236 Z: 11 4.766 1.632 0.491 0.255 0.700 0.500 CB 1.172 Using tripeptides from previous cycle as seeds Z: 12 9.727 2.126 0.283 0.377 0.727 0.455 CB 1.685 22 residues pruned to eliminate duplicates Z: 10 9.849 2.167 -0.055 0.724 1.000 0.444 CB 1.310 11 residues pruned to eliminate duplicates Z: 7 5.206 1.615 0.283 0.703 0.667 0.333 N 1.279 6 residues pruned to eliminate duplicates Z: 14 10.525 1.767 0.493 0.658 0.769 0.462 CB 1.243 11 residues pruned to eliminate duplicates Z: 11 16.350 1.962 0.472 0.804 0.900 0.600 N 1.525 14 residues pruned to eliminate duplicates Z: 13 9.161 1.799 0.368 0.688 0.667 0.417 CB 1.357 13 residues pruned to eliminate duplicates Z: 11 8.680 2.145 0.330 0.395 0.800 0.200 N 1.344 10 residues pruned to eliminate duplicates Z: 8 9.410 1.725 0.893 0.766 1.000 0.571 CB 0.860 6 residues pruned to eliminate duplicates Z: 7 8.677 1.711 0.651 0.740 0.833 0.667 CB 1.214 Z: 9 7.966 1.850 0.492 0.640 0.875 0.250 CB 1.023 14 residues pruned to eliminate duplicates Z: 9 15.956 1.859 0.529 0.745 1.000 0.500 CB 1.594 9 residues pruned to eliminate duplicates Z: 8 9.256 2.019 0.658 0.587 0.714 0.429 N 1.346 8 residues pruned to eliminate duplicates Z: 11 13.802 1.930 0.828 0.600 0.800 0.600 CB 1.405 10 residues pruned to eliminate duplicates Z: 10 13.141 2.036 0.939 0.711 0.889 0.444 CB 1.031 10 residues pruned to eliminate duplicates Z: 12 10.491 1.882 0.609 0.653 0.727 0.545 CB 1.246 12 residues pruned to eliminate duplicates Z: 7 7.644 2.052 0.075 0.693 1.000 0.333 N 1.186 7 residues pruned to eliminate duplicates Z: 7 7.415 2.071 0.245 0.699 0.833 0.333 N 1.175 7 residues pruned to eliminate duplicates Z: 13 12.230 1.657 0.595 0.831 1.000 0.667 CB 1.004 7 residues pruned to eliminate duplicates Z: 6 9.197 1.883 0.172 0.778 1.000 0.400 CB 1.458 6 residues pruned to eliminate duplicates Z: 9 6.009 1.873 0.263 0.407 0.750 0.375 CB 1.320 9 residues pruned to eliminate duplicates Z: 7 6.868 1.700 0.228 0.786 1.000 0.500 CB 1.045 7 residues pruned to eliminate duplicates Z: 13 8.552 1.689 0.353 0.546 0.833 0.583 CB 1.239 13 residues pruned to eliminate duplicates Z: 11 6.444 1.641 0.817 0.625 0.700 0.400 CB 0.868 11 residues pruned to eliminate duplicates Z: 9 3.211 1.730 0.546 0.310 0.625 0.500 N 0.838 9 residues pruned to eliminate duplicates Z: 6 6.202 1.622 0.531 0.541 1.000 0.600 CB 1.073 Z: 6 4.776 1.573 0.424 0.524 0.800 0.400 CA 1.163 6 residues pruned to eliminate duplicates Z: 7 2.787 1.451 0.337 0.299 0.833 0.333 CB 0.881 5 residues pruned to eliminate duplicates Z: 8 5.785 1.414 0.382 0.555 1.000 0.571 O 1.060 8 residues pruned to eliminate duplicates Z: 7 6.864 1.813 0.542 0.732 0.833 0.833 CA 0.976 15 residues pruned to eliminate duplicates Z: 7 9.920 1.900 0.304 0.890 1.000 0.833 CA 1.175 7 residues pruned to eliminate duplicates Z: 9 7.349 1.985 -0.052 0.652 0.875 0.500 CB 1.370 9 residues pruned to eliminate duplicates Z: 11 6.746 2.002 0.389 0.303 0.800 0.400 CB 1.194 10 residues pruned to eliminate duplicates Z: 10 9.126 1.777 0.345 0.762 1.000 0.778 CB 1.009 13 residues pruned to eliminate duplicates Z: 6 8.429 1.929 0.466 0.554 1.000 0.800 CB 1.265 7 residues pruned to eliminate duplicates Z: 11 7.029 1.912 0.148 0.608 0.800 0.500 CB 1.142 11 residues pruned to eliminate duplicates Z: 8 5.857 1.751 0.244 0.422 1.000 0.714 CB 1.103 6 residues pruned to eliminate duplicates Z: 9 8.805 2.038 0.119 0.611 0.875 0.375 CB 1.405 10 residues pruned to eliminate duplicates 70 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 14 D: 12 E: 13 F: 7 G: 11 CC for partial structure against native data = 9.83 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.549, Connect. = 0.568 for dens.mod. cycle 1 = 0.300, Contrast = 0.619, Connect. = 0.603 for dens.mod. cycle 2 = 0.300, Contrast = 0.620, Connect. = 0.640 for dens.mod. cycle 3 = 0.300, Contrast = 0.600, Connect. = 0.651 for dens.mod. cycle 4 = 0.300, Contrast = 0.582, Connect. = 0.660 for dens.mod. cycle 5 = 0.300, Contrast = 0.570, Connect. = 0.665 for dens.mod. cycle 6 = 0.300, Contrast = 0.561, Connect. = 0.670 for dens.mod. cycle 7 = 0.300, Contrast = 0.554, Connect. = 0.673 for dens.mod. cycle 8 = 0.300, Contrast = 0.548, Connect. = 0.676 for dens.mod. cycle 9 = 0.300, Contrast = 0.544, Connect. = 0.678 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1567 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 197 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 7.581 2.116 0.105 0.771 1.000 0.800 CB 1.140 B: 8 6.259 1.585 0.433 0.448 0.857 0.571 N 1.283 C: 11 13.587 1.939 0.281 0.742 1.000 0.700 O 1.393 D: 6 5.163 1.738 0.714 0.824 1.000 0.800 CB 0.585 E: 8 8.316 2.089 0.424 0.248 1.000 0.429 N 1.412 F: 12 10.907 1.760 0.555 0.781 0.818 0.636 CB 1.146 10 residues pruned to eliminate duplicates G: 10 7.030 1.789 0.087 0.771 0.778 0.667 CB 1.220 10 residues pruned to eliminate duplicates H: 10 4.938 1.566 0.149 0.697 0.889 0.889 CB 0.860 I: 8 8.373 1.781 0.220 0.776 0.857 0.571 N 1.331 J: 11 7.608 1.730 0.379 0.717 0.800 0.600 N 1.036 K: 6 7.231 1.877 0.511 0.604 1.000 0.600 CB 1.032 L: 6 5.528 1.692 0.433 0.630 0.800 0.400 CB 1.128 M: 6 3.572 1.691 0.200 0.670 0.600 0.600 O 1.122 N: 8 4.736 1.669 0.394 0.419 0.714 0.429 N 1.172 O: 6 2.977 1.896 0.105 0.382 0.800 0.400 CB 0.901 P: 6 3.979 2.075 0.782 0.274 0.600 0.600 CB 1.036 Q: 8 8.870 1.717 0.183 0.816 1.000 0.714 N 1.255 R: 6 6.300 1.455 1.069 0.513 1.000 0.400 N 0.924 6 residues pruned to eliminate duplicates 6 1.248 1.612 -0.180 0.310 0.800 0.200 O 0.651 ? S: 7 4.740 1.615 0.777 0.355 0.667 0.500 CB 1.182 T: 8 4.711 1.407 0.482 0.421 0.857 0.429 O 1.082 U: 8 2.666 1.427 0.545 0.210 0.714 0.571 CB 0.902 V: 6 2.345 1.024 0.510 0.636 1.000 0.600 CB 0.597 W: 14 4.319 1.679 0.659 0.140 0.615 0.385 N 1.091 6 1.761 0.974 0.714 0.652 1.000 0.400 CB 0.410 ? X: 7 3.185 1.230 0.613 0.344 0.833 0.333 CB 0.933 Y: 9 2.663 1.054 0.890 0.391 0.750 0.375 N 0.707 6 1.712 1.304 0.314 0.277 0.600 0.600 CB 0.958 ? Using tripeptides from previous cycle as seeds Z: 7 4.977 1.608 0.016 0.757 0.833 0.667 N 1.186 Z: 12 9.959 1.838 0.469 0.724 0.818 0.545 CB 1.110 6 residues pruned to eliminate duplicates Z: 6 6.493 1.612 0.236 0.845 1.000 1.000 O 1.083 6 residues pruned to eliminate duplicates Z: 12 8.624 1.901 0.095 0.678 0.727 0.545 CB 1.457 12 residues pruned to eliminate duplicates Z: 9 13.432 2.083 0.150 0.828 0.875 0.500 CB 1.706 35 residues pruned to eliminate duplicates Z: 11 10.299 1.887 0.245 0.715 0.800 0.400 O 1.426 11 residues pruned to eliminate duplicates Z: 9 3.777 1.991 0.244 0.170 0.625 0.250 CB 1.288 Z: 7 8.480 2.012 0.457 0.728 0.833 0.500 CB 1.154 6 residues pruned to eliminate duplicates Z: 6 5.712 2.045 0.162 0.763 1.000 0.600 CB 0.851 6 residues pruned to eliminate duplicates Z: 6 6.806 2.004 0.775 0.696 0.800 0.600 CB 0.895 6 residues pruned to eliminate duplicates Z: 7 3.534 1.589 0.369 0.693 0.667 0.500 CB 0.834 6 0.867 1.588 0.577 0.816 0.800 0.200 CB 0.147 ? Z: 13 8.726 1.578 0.439 0.831 1.000 0.750 CB 0.834 18 residues pruned to eliminate duplicates Z: 7 6.045 1.563 1.229 0.830 0.833 0.833 N 0.639 8 residues pruned to eliminate duplicates Z: 6 7.394 1.666 0.235 0.854 1.000 1.000 CB 1.188 5 residues pruned to eliminate duplicates Z: 11 10.457 1.774 0.685 0.838 0.900 0.700 CB 0.919 10 residues pruned to eliminate duplicates Z: 7 11.533 1.681 0.779 0.822 1.000 0.667 CB 1.191 7 residues pruned to eliminate duplicates Z: 6 2.767 1.953 0.285 0.512 0.400 0.000 CB 1.217 Z: 6 8.381 1.920 0.416 0.638 0.800 0.600 CB 1.514 12 residues pruned to eliminate duplicates Z: 8 7.818 1.918 0.745 0.469 0.714 0.286 CB 1.277 8 residues pruned to eliminate duplicates Z: 7 9.083 1.868 0.191 0.806 1.000 0.833 N 1.276 8 residues pruned to eliminate duplicates Z: 6 7.066 1.758 0.650 0.674 0.800 0.400 CB 1.160 6 residues pruned to eliminate duplicates Z: 6 3.106 1.705 1.290 0.440 0.600 0.400 CB 0.631 Z: 12 9.015 1.639 0.379 0.851 0.909 0.727 CB 0.980 13 residues pruned to eliminate duplicates Z: 6 3.707 1.379 0.450 0.597 1.000 0.600 CB 0.757 Z: 6 4.819 1.679 0.426 0.602 0.800 0.600 CA 1.021 5 residues pruned to eliminate duplicates Z: 7 5.746 1.591 0.452 0.648 1.000 0.500 CB 0.884 6 residues pruned to eliminate duplicates Z: 6 10.188 2.062 0.403 0.836 1.000 0.600 CB 1.179 6 residues pruned to eliminate duplicates Z: 8 7.989 1.939 0.024 0.810 0.857 0.857 CB 1.355 8 residues pruned to eliminate duplicates Z: 6 11.532 2.148 0.420 0.749 0.800 0.600 N 1.692 5 residues pruned to eliminate duplicates Z: 10 11.226 1.926 0.299 0.728 0.889 0.667 CB 1.370 7 residues pruned to eliminate duplicates Z: 8 10.266 2.159 0.049 0.746 1.000 0.714 CB 1.374 8 residues pruned to eliminate duplicates Z: 10 9.985 1.949 0.277 0.626 0.889 0.556 CB 1.336 10 residues pruned to eliminate duplicates Z: 12 8.134 1.746 0.116 0.536 1.000 0.636 CB 1.215 12 residues pruned to eliminate duplicates Z: 8 2.685 1.621 0.547 0.216 0.571 0.000 CB 0.989 6 residues pruned to eliminate duplicates 89 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 7 D: 7 E: 15 F: 14 G: 12 H: 8 I: 12 CC for partial structure against native data = 12.15 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.525, Connect. = 0.569 for dens.mod. cycle 1 = 0.300, Contrast = 0.600, Connect. = 0.609 for dens.mod. cycle 2 = 0.300, Contrast = 0.610, Connect. = 0.645 for dens.mod. cycle 3 = 0.300, Contrast = 0.589, Connect. = 0.655 for dens.mod. cycle 4 = 0.300, Contrast = 0.575, Connect. = 0.662 for dens.mod. cycle 5 = 0.300, Contrast = 0.566, Connect. = 0.667 for dens.mod. cycle 6 = 0.300, Contrast = 0.559, Connect. = 0.671 for dens.mod. cycle 7 = 0.300, Contrast = 0.553, Connect. = 0.674 for dens.mod. cycle 8 = 0.300, Contrast = 0.549, Connect. = 0.677 for dens.mod. cycle 9 = 0.300, Contrast = 0.544, Connect. = 0.679 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1520 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 188 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 7.274 1.766 0.388 0.824 0.875 0.750 CB 0.906 B: 7 7.771 1.834 0.144 0.707 0.833 0.667 N 1.503 C: 6 4.205 2.069 0.921 0.309 0.400 0.400 N 1.463 D: 16 9.563 1.676 0.056 0.748 1.000 0.667 CB 1.117 6 1.958 1.766 0.543 0.280 0.400 0.400 N 1.029 ? E: 7 3.111 1.462 1.437 0.248 0.500 0.333 CB 0.953 F: 6 3.191 1.624 0.061 0.557 1.000 0.400 CB 0.783 5 residues pruned to eliminate duplicates G: 7 5.417 1.648 0.643 0.811 0.667 0.500 CB 0.934 H: 8 9.794 1.798 0.566 0.778 1.000 0.714 CB 1.029 8 residues pruned to eliminate duplicates I: 8 3.596 1.571 0.167 0.326 0.857 0.571 CB 1.048 J: 7 3.155 1.893 0.778 0.276 0.667 0.333 CB 0.739 K: 6 3.082 1.462 0.233 0.305 0.800 0.400 CB 1.187 6 1.127 1.518 -0.164 0.461 1.000 0.400 CB 0.413 ? L: 8 2.233 1.227 0.770 0.219 0.714 0.429 CB 0.756 M: 7 2.135 1.442 0.219 0.203 0.667 0.167 CB 1.057 N: 6 2.216 1.645 0.161 0.298 0.600 0.400 N 1.083 O: 8 4.015 1.546 0.107 0.464 0.857 0.714 O 1.072 7 1.587 1.312 0.471 0.243 0.500 0.500 N 0.904 ? P: 8 3.137 1.560 0.236 0.229 0.714 0.429 O 1.180 6 1.717 1.342 0.251 0.478 0.600 0.600 CB 0.780 ? Q: 7 3.258 1.606 1.054 0.245 0.500 0.333 O 1.082 R: 8 4.453 1.495 0.884 0.356 0.714 0.429 CB 0.978 S: 7 3.187 1.562 0.199 0.516 0.667 0.500 CB 1.026 7 1.794 1.606 0.609 0.283 0.667 0.500 N 0.543 ? T: 7 3.022 1.485 0.579 0.249 0.667 0.500 O 1.054 U: 8 8.305 1.616 0.874 0.735 0.857 0.571 N 0.979 V: 8 3.579 1.438 0.236 0.388 1.000 0.714 O 0.856 W: 6 2.760 1.490 0.289 0.598 0.600 0.600 O 0.976 X: 9 3.851 1.602 0.268 0.730 1.000 0.250 CB 0.545 Y: 8 4.635 1.898 0.520 0.466 0.714 0.429 N 0.880 Z: 9 4.294 1.451 0.138 0.549 0.875 0.500 N 1.002 Z: 8 2.240 1.278 0.231 0.226 0.857 0.429 CA 0.865 Z: 6 2.016 1.073 0.325 0.447 0.800 0.600 O 0.836 Z: 9 2.587 1.756 1.099 0.307 0.625 0.375 N 0.492 Z: 6 4.999 1.574 0.420 0.353 1.000 0.400 CB 1.173 Using tripeptides from previous cycle as seeds Z: 6 2.453 1.321 0.273 0.408 0.800 0.400 CA 0.898 Z: 11 9.303 1.659 0.160 0.735 1.000 0.300 CB 1.238 11 residues pruned to eliminate duplicates Z: 7 5.401 1.603 0.172 0.589 1.000 0.500 N 1.078 7 residues pruned to eliminate duplicates Z: 7 3.756 1.540 0.044 0.502 1.000 0.500 O 0.952 7 residues pruned to eliminate duplicates Z: 13 6.918 1.759 0.568 0.363 0.750 0.667 CB 1.119 Z: 8 13.209 2.016 0.485 0.744 0.857 0.571 CB 1.564 22 residues pruned to eliminate duplicates Z: 6 7.313 2.241 -0.174 0.760 1.000 0.600 CB 1.402 Z: 9 6.990 1.993 0.317 0.387 0.750 0.250 CB 1.415 6 residues pruned to eliminate duplicates Z: 6 10.955 2.095 0.226 0.844 1.000 1.000 O 1.419 9 residues pruned to eliminate duplicates Z: 6 4.352 1.751 0.473 0.809 1.000 0.600 CB 0.577 6 residues pruned to eliminate duplicates Z: 11 2.607 1.729 0.019 0.313 0.500 0.200 CB 1.151 Z: 8 13.991 1.853 0.569 0.881 1.000 0.714 CB 1.317 12 residues pruned to eliminate duplicates Z: 10 13.670 1.917 0.699 0.846 1.000 0.556 CB 1.039 10 residues pruned to eliminate duplicates Z: 11 10.595 1.891 0.552 0.724 0.800 0.400 CB 1.166 11 residues pruned to eliminate duplicates Z: 11 9.998 1.810 0.420 0.621 0.900 0.600 CB 1.219 11 residues pruned to eliminate duplicates Z: 8 10.666 1.876 0.861 0.873 1.000 0.857 CB 0.841 8 residues pruned to eliminate duplicates Z: 9 11.092 1.764 0.829 0.792 1.000 0.250 CB 0.940 10 residues pruned to eliminate duplicates Z: 13 13.087 1.870 0.583 0.841 0.750 0.500 CB 1.269 13 residues pruned to eliminate duplicates Z: 13 12.485 1.833 0.707 0.777 0.750 0.583 CB 1.203 13 residues pruned to eliminate duplicates Z: 7 10.875 1.868 0.604 0.710 0.833 0.500 N 1.470 6 residues pruned to eliminate duplicates Z: 8 9.171 1.644 0.385 0.814 1.000 0.857 CA 1.159 9 residues pruned to eliminate duplicates Z: 6 8.720 1.977 0.123 0.812 1.000 0.800 N 1.339 6 residues pruned to eliminate duplicates Z: 8 7.169 1.892 0.559 0.575 0.714 0.286 CB 1.196 7 residues pruned to eliminate duplicates Z: 7 7.832 1.964 0.150 0.772 1.000 0.667 N 1.113 7 residues pruned to eliminate duplicates Z: 11 8.536 1.762 0.402 0.680 0.900 0.700 CB 1.029 8 residues pruned to eliminate duplicates Z: 11 9.795 1.721 0.394 0.790 0.900 0.700 CB 1.112 11 residues pruned to eliminate duplicates Z: 7 7.619 1.769 1.046 0.729 0.833 0.667 CB 0.839 6 residues pruned to eliminate duplicates Z: 7 8.055 1.629 0.527 0.858 1.000 1.000 CB 0.973 7 residues pruned to eliminate duplicates Z: 12 10.157 1.763 0.498 0.778 0.818 0.636 CB 1.109 11 residues pruned to eliminate duplicates Z: 6 5.557 1.440 0.514 0.441 1.000 0.000 CB 1.211 Z: 7 7.435 1.625 0.465 0.725 1.000 0.500 CB 1.041 5 residues pruned to eliminate duplicates Z: 7 5.357 1.538 0.166 0.655 1.000 0.333 CB 1.056 7 residues pruned to eliminate duplicates Z: 8 5.575 1.603 0.204 0.573 1.000 0.429 CB 1.018 7 residues pruned to eliminate duplicates Z: 6 6.921 2.044 0.025 0.868 1.000 1.000 CB 1.080 5 residues pruned to eliminate duplicates Z: 7 6.149 2.013 -0.231 0.860 1.000 1.000 CB 1.191 7 residues pruned to eliminate duplicates Z: 11 6.096 1.881 0.417 0.426 0.700 0.600 N 1.116 9 residues pruned to eliminate duplicates Z: 7 8.374 2.121 -0.093 0.874 1.000 1.000 CA 1.294 7 residues pruned to eliminate duplicates Z: 11 13.194 1.869 0.323 0.705 1.000 0.700 N 1.400 10 residues pruned to eliminate duplicates Z: 7 8.699 1.887 0.224 0.635 1.000 0.500 CB 1.354 7 residues pruned to eliminate duplicates Z: 7 10.063 2.105 0.083 0.655 1.000 0.500 N 1.559 7 residues pruned to eliminate duplicates Z: 11 11.140 1.996 0.228 0.627 1.000 0.400 N 1.275 11 residues pruned to eliminate duplicates 8 1.000 1.840 0.528 0.229 0.714 0.286 N 0.258 ? 8 1.861 1.694 0.322 0.147 0.714 0.143 N 0.680 ? 68 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 6 D: 6 E: 6 F: 14 G: 11 H: 11 CC for partial structure against native data = 10.88 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.519, Connect. = 0.560 for dens.mod. cycle 1 = 0.300, Contrast = 0.594, Connect. = 0.601 for dens.mod. cycle 2 = 0.300, Contrast = 0.606, Connect. = 0.637 for dens.mod. cycle 3 = 0.300, Contrast = 0.591, Connect. = 0.648 for dens.mod. cycle 4 = 0.300, Contrast = 0.578, Connect. = 0.657 for dens.mod. cycle 5 = 0.300, Contrast = 0.569, Connect. = 0.663 for dens.mod. cycle 6 = 0.300, Contrast = 0.562, Connect. = 0.669 for dens.mod. cycle 7 = 0.300, Contrast = 0.556, Connect. = 0.671 for dens.mod. cycle 8 = 0.300, Contrast = 0.552, Connect. = 0.675 for dens.mod. cycle 9 = 0.300, Contrast = 0.548, Connect. = 0.676 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1541 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 195 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 3.327 1.789 -0.023 0.363 0.625 0.375 CB 1.247 B: 7 5.861 1.923 0.566 0.726 0.667 0.500 CB 0.972 C: 7 9.972 2.104 0.087 0.728 1.000 0.500 N 1.449 7 residues pruned to eliminate duplicates D: 9 10.889 1.801 0.488 0.813 0.875 0.875 N 1.250 E: 7 4.139 1.742 0.591 0.248 0.667 0.667 CB 1.221 F: 6 7.483 1.748 0.642 0.729 1.000 0.600 N 0.949 G: 7 4.499 1.919 0.278 0.249 0.833 0.833 CB 1.200 H: 6 3.862 1.499 0.014 0.827 1.000 1.000 N 0.856 I: 8 3.045 1.532 0.783 0.291 0.571 0.286 CB 0.932 J: 6 6.012 1.614 0.597 0.704 0.800 0.800 CB 1.083 K: 6 2.480 1.461 0.349 0.219 0.800 0.200 N 0.978 L: 10 5.316 1.816 0.231 0.364 0.778 0.556 CB 1.179 M: 6 2.579 1.311 0.775 0.458 0.800 0.400 CB 0.647 6 1.289 0.927 0.276 0.310 1.000 0.600 CB 0.602 ? N: 6 2.885 1.758 1.036 0.100 0.600 0.400 CB 1.001 O: 10 2.331 1.363 0.130 0.191 0.889 0.333 CB 0.821 P: 7 8.587 1.677 0.516 0.739 1.000 0.500 CB 1.112 Using tripeptides from previous cycle as seeds Q: 8 4.739 1.659 0.688 0.347 0.714 0.286 CB 1.057 R: 6 4.084 1.503 0.177 0.426 1.000 0.600 N 1.115 6 residues pruned to eliminate duplicates S: 7 3.950 1.739 0.048 0.403 0.833 0.333 CB 1.176 7 residues pruned to eliminate duplicates T: 9 3.668 1.582 0.332 0.416 0.875 0.250 CB 0.767 U: 14 8.636 1.740 0.278 0.680 0.846 0.615 CB 1.079 V: 9 2.930 1.881 0.505 0.277 0.625 0.125 N 0.754 9 residues pruned to eliminate duplicates W: 6 6.900 2.200 -0.012 0.627 1.000 0.800 CB 1.260 5 residues pruned to eliminate duplicates X: 7 7.110 1.871 -0.133 0.697 1.000 0.833 CB 1.496 7 residues pruned to eliminate duplicates Y: 6 7.034 2.165 0.762 0.618 1.000 0.200 CB 0.738 6 residues pruned to eliminate duplicates Z: 9 5.052 1.775 0.254 0.544 0.625 0.500 CB 1.231 Z: 7 7.109 1.868 0.123 0.805 1.000 0.667 CB 1.059 5 residues pruned to eliminate duplicates Z: 13 13.606 1.735 0.386 0.871 0.917 0.833 CB 1.300 14 residues pruned to eliminate duplicates Z: 12 14.690 1.793 0.466 0.854 0.909 0.545 CB 1.368 12 residues pruned to eliminate duplicates Z: 11 12.191 1.929 0.436 0.683 0.800 0.500 CB 1.470 11 residues pruned to eliminate duplicates Z: 8 5.879 1.765 0.972 0.361 0.714 0.571 CB 1.039 Z: 6 5.430 1.492 0.233 0.843 1.000 0.800 N 0.983 6 residues pruned to eliminate duplicates Z: 9 7.256 1.770 0.289 0.613 1.000 0.375 CB 1.010 15 residues pruned to eliminate duplicates Z: 7 8.924 1.696 0.289 0.862 1.000 0.667 N 1.224 9 residues pruned to eliminate duplicates Z: 7 6.314 1.701 0.817 0.708 0.667 0.500 N 1.036 Z: 7 7.601 1.700 0.480 0.781 0.833 0.667 CA 1.156 6 residues pruned to eliminate duplicates Z: 9 6.355 1.693 0.233 0.664 0.875 0.375 N 1.057 8 residues pruned to eliminate duplicates Z: 6 2.818 1.858 0.008 0.555 0.800 0.400 CB 0.797 6 residues pruned to eliminate duplicates Z: 10 8.653 1.830 0.532 0.645 0.778 0.667 CB 1.155 7 residues pruned to eliminate duplicates Z: 7 3.424 1.828 0.107 0.698 0.833 0.500 CB 0.692 7 residues pruned to eliminate duplicates Z: 6 4.964 1.911 0.220 0.734 0.800 0.600 CB 0.964 6 residues pruned to eliminate duplicates Z: 8 5.626 1.723 0.249 0.763 0.857 0.571 CB 0.913 8 residues pruned to eliminate duplicates Z: 7 5.643 1.988 0.319 0.428 0.833 0.667 N 1.137 Z: 6 7.741 2.020 0.011 0.849 1.000 1.000 CB 1.257 7 residues pruned to eliminate duplicates Z: 7 4.660 2.020 0.116 0.748 0.833 0.667 CB 0.812 11 residues pruned to eliminate duplicates Z: 8 7.615 1.829 0.156 0.694 0.857 0.429 CB 1.330 6 residues pruned to eliminate duplicates Z: 8 7.678 1.959 0.025 0.621 1.000 0.714 N 1.289 9 residues pruned to eliminate duplicates Z: 7 7.348 1.981 -0.090 0.737 1.000 0.667 N 1.346 7 residues pruned to eliminate duplicates 64 residues left after pruning, divided into chains as follows: A: 9 B: 8 C: 9 D: 16 E: 12 F: 10 CC for partial structure against native data = 8.91 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.514, Connect. = 0.564 for dens.mod. cycle 1 = 0.300, Contrast = 0.588, Connect. = 0.602 for dens.mod. cycle 2 = 0.300, Contrast = 0.599, Connect. = 0.638 for dens.mod. cycle 3 = 0.300, Contrast = 0.586, Connect. = 0.650 for dens.mod. cycle 4 = 0.300, Contrast = 0.576, Connect. = 0.658 for dens.mod. cycle 5 = 0.300, Contrast = 0.568, Connect. = 0.664 for dens.mod. cycle 6 = 0.300, Contrast = 0.561, Connect. = 0.668 for dens.mod. cycle 7 = 0.300, Contrast = 0.556, Connect. = 0.672 for dens.mod. cycle 8 = 0.300, Contrast = 0.551, Connect. = 0.675 for dens.mod. cycle 9 = 0.300, Contrast = 0.548, Connect. = 0.676 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1564 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 202 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 7.862 1.769 0.171 0.889 0.909 0.818 CB 0.906 B: 7 8.950 2.058 0.150 0.799 1.000 0.833 CB 1.188 C: 8 5.749 1.631 0.263 0.592 0.857 0.571 N 1.128 D: 11 6.364 1.621 0.456 0.491 0.800 0.400 CB 1.075 E: 6 2.364 1.222 0.692 0.490 0.800 0.600 C 0.645 F: 8 4.020 1.778 0.549 0.850 1.000 1.000 CB 0.409 8 residues pruned to eliminate duplicates G: 7 4.847 1.853 0.046 0.489 0.833 0.500 N 1.239 H: 8 6.102 1.844 0.239 0.877 1.000 0.857 CB 0.733 I: 8 7.505 1.834 0.135 0.849 1.000 0.857 CB 1.010 8 residues pruned to eliminate duplicates J: 8 5.658 1.874 0.526 0.768 1.000 0.857 CB 0.590 K: 6 6.205 1.737 0.338 0.417 1.000 0.600 N 1.303 L: 7 10.464 1.954 0.052 0.796 1.000 0.667 N 1.604 7 residues pruned to eliminate duplicates M: 9 8.934 1.828 0.044 0.854 1.000 0.875 CB 1.223 19 residues pruned to eliminate duplicates N: 14 4.456 1.535 0.484 0.285 0.692 0.308 N 0.998 O: 6 3.782 1.326 0.325 0.451 1.000 0.600 CB 1.012 P: 9 5.359 1.556 0.595 0.264 0.875 0.625 O 1.142 Q: 9 2.468 1.277 0.361 0.185 0.875 0.500 N 0.838 R: 7 2.690 1.278 0.199 0.332 1.000 0.833 N 0.861 6 1.777 1.158 0.235 0.207 1.000 0.600 N 0.787 ? S: 6 2.207 1.237 0.384 0.341 0.800 0.600 O 0.857 6 1.612 1.281 0.263 0.424 0.600 0.400 N 0.803 ? T: 7 3.191 1.297 0.597 0.431 0.833 0.500 N 0.810 7 residues pruned to eliminate duplicates U: 7 3.394 1.351 0.155 0.464 0.833 0.500 N 1.105 V: 6 2.993 1.739 0.028 0.193 1.000 0.400 CB 1.080 W: 6 5.174 1.612 0.601 0.729 1.000 0.600 CB 0.730 6 residues pruned to eliminate duplicates X: 8 3.105 1.757 0.323 0.280 0.571 0.286 CB 1.133 8 residues pruned to eliminate duplicates Y: 6 3.029 1.388 0.071 0.545 0.800 0.400 CB 1.090 Using tripeptides from previous cycle as seeds Z: 8 9.301 1.911 0.277 0.691 1.000 0.857 CB 1.210 Z: 7 6.584 2.127 0.265 0.506 0.833 0.667 CB 1.192 7 residues pruned to eliminate duplicates Z: 7 7.780 1.990 0.326 0.660 1.000 0.833 CB 1.037 7 residues pruned to eliminate duplicates Z: 12 4.849 1.844 0.527 0.353 0.636 0.545 CB 0.956 9 residues pruned to eliminate duplicates Z: 11 12.520 1.829 0.499 0.816 0.900 0.800 CB 1.220 11 residues pruned to eliminate duplicates Z: 11 6.675 1.784 0.541 0.596 0.600 0.300 CB 1.167 11 residues pruned to eliminate duplicates Z: 12 6.877 1.686 0.417 0.756 0.818 0.545 CB 0.845 11 residues pruned to eliminate duplicates Z: 9 4.187 1.843 0.345 0.533 0.500 0.250 CB 1.156 Z: 7 6.337 1.949 0.125 0.415 0.833 0.500 CB 1.547 6 residues pruned to eliminate duplicates Z: 6 6.574 1.691 0.275 0.784 1.000 0.800 N 1.062 7 residues pruned to eliminate duplicates Z: 6 4.177 1.920 0.193 0.730 1.000 0.600 CB 0.663 6 residues pruned to eliminate duplicates Z: 14 9.676 1.653 0.447 0.792 1.000 0.538 CB 0.869 9 residues pruned to eliminate duplicates Z: 8 6.215 1.770 0.638 0.767 0.714 0.571 CB 0.895 8 residues pruned to eliminate duplicates Z: 11 10.201 1.918 0.300 0.709 0.900 0.600 CB 1.189 11 residues pruned to eliminate duplicates Z: 11 6.513 1.605 0.320 0.571 0.900 0.400 CB 1.009 Z: 7 7.419 1.533 0.736 0.836 1.000 0.667 N 0.852 8 residues pruned to eliminate duplicates Z: 7 9.042 1.570 0.594 0.846 1.000 0.500 N 1.096 7 residues pruned to eliminate duplicates Z: 9 4.602 1.496 0.543 0.464 0.875 0.125 CB 0.836 Z: 8 9.550 1.948 0.776 0.734 0.857 0.571 N 0.986 8 residues pruned to eliminate duplicates Z: 10 7.059 1.697 0.525 0.659 0.889 0.444 N 0.883 10 residues pruned to eliminate duplicates Z: 8 8.269 1.957 0.601 0.516 0.714 0.429 N 1.374 8 residues pruned to eliminate duplicates Z: 9 6.534 1.899 0.248 0.533 0.750 0.250 N 1.259 9 residues pruned to eliminate duplicates Z: 8 8.093 1.938 0.655 0.544 0.857 0.571 N 1.066 8 residues pruned to eliminate duplicates Z: 12 7.431 1.970 0.300 0.582 0.818 0.636 CB 0.988 9 residues pruned to eliminate duplicates Z: 12 8.286 1.863 0.106 0.804 0.909 0.818 CB 1.022 12 residues pruned to eliminate duplicates Z: 10 12.624 2.078 0.288 0.808 0.889 0.778 CB 1.352 18 residues pruned to eliminate duplicates Z: 10 14.676 2.039 0.741 0.800 0.889 0.667 CB 1.192 10 residues pruned to eliminate duplicates Z: 10 9.037 2.053 0.563 0.800 0.778 0.778 CB 0.928 10 residues pruned to eliminate duplicates Z: 10 4.556 1.743 0.274 0.404 0.889 0.667 CB 0.851 Z: 6 6.266 1.964 -0.052 0.784 1.000 0.800 N 1.172 7 residues pruned to eliminate duplicates Z: 6 4.032 1.886 0.077 0.686 0.800 0.600 CB 0.935 5 residues pruned to eliminate duplicates Z: 8 6.232 1.793 -0.032 0.713 0.857 0.714 CB 1.305 9 residues pruned to eliminate duplicates Z: 7 7.585 1.946 0.060 0.710 1.000 0.500 N 1.240 7 residues pruned to eliminate duplicates Z: 6 4.443 1.949 -0.029 0.625 0.800 0.600 N 1.166 6 residues pruned to eliminate duplicates 82 residues left after pruning, divided into chains as follows: A: 9 B: 9 C: 7 D: 6 E: 6 F: 12 G: 14 H: 10 I: 9 CC for partial structure against native data = 9.83 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.471, Connect. = 0.557 for dens.mod. cycle 1 = 0.300, Contrast = 0.549, Connect. = 0.595 for dens.mod. cycle 2 = 0.300, Contrast = 0.571, Connect. = 0.635 for dens.mod. cycle 3 = 0.300, Contrast = 0.562, Connect. = 0.648 for dens.mod. cycle 4 = 0.300, Contrast = 0.558, Connect. = 0.656 for dens.mod. cycle 5 = 0.300, Contrast = 0.554, Connect. = 0.662 for dens.mod. cycle 6 = 0.300, Contrast = 0.552, Connect. = 0.667 for dens.mod. cycle 7 = 0.300, Contrast = 0.549, Connect. = 0.670 for dens.mod. cycle 8 = 0.300, Contrast = 0.547, Connect. = 0.674 for dens.mod. cycle 9 = 0.300, Contrast = 0.545, Connect. = 0.676 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1556 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 201 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 7.865 1.848 -0.068 0.835 1.000 0.857 CB 1.293 B: 6 5.561 1.720 0.706 0.406 0.800 0.600 N 1.170 C: 6 10.350 2.195 0.365 0.637 1.000 0.800 N 1.358 D: 7 3.324 1.563 -0.164 0.663 0.833 0.667 CB 1.072 E: 6 3.567 1.711 0.392 0.300 0.800 0.600 CB 1.048 F: 9 5.166 1.803 0.453 0.254 0.750 0.375 CB 1.233 G: 7 6.290 2.091 0.225 0.741 0.833 0.667 CB 0.969 H: 12 5.274 1.720 0.155 0.728 0.727 0.545 CB 0.897 9 residues pruned to eliminate duplicates I: 7 3.970 1.396 0.150 0.840 1.000 0.667 N 0.753 J: 6 2.707 1.485 0.104 0.474 0.800 0.600 N 0.948 K: 6 8.532 2.045 0.762 0.727 1.000 0.600 CB 0.863 L: 6 2.970 1.242 0.401 0.653 0.800 0.200 N 0.828 M: 10 7.292 1.726 0.605 0.307 0.889 0.333 N 1.223 N: 11 5.111 1.643 0.209 0.530 0.600 0.500 CB 1.317 O: 9 5.321 1.855 0.589 0.195 0.750 0.500 CB 1.224 P: 7 8.916 1.929 0.114 0.858 1.000 1.000 CB 1.248 7 1.788 1.124 0.299 0.385 0.667 0.500 N 0.847 ? 7 1.634 1.086 0.212 0.250 0.833 0.333 O 0.812 ? 6 1.005 1.292 0.218 0.501 1.000 0.800 CB 0.285 ? Q: 7 2.530 1.329 -0.013 0.334 1.000 0.500 CB 0.943 R: 6 3.188 1.603 0.495 0.284 0.600 0.400 O 1.265 6 1.909 1.255 0.671 0.100 1.000 0.400 N 0.679 ? S: 10 10.138 1.743 0.709 0.547 0.889 0.444 N 1.218 6 1.705 1.767 0.210 0.747 0.800 0.600 CB 0.358 ? Using tripeptides from previous cycle as seeds T: 7 2.434 1.533 0.278 0.182 0.833 0.500 O 0.892 U: 7 3.831 1.236 0.868 0.429 0.833 0.667 N 0.874 V: 6 2.570 1.369 0.258 0.372 0.800 0.400 O 0.956 W: 6 3.022 1.384 0.258 0.354 0.800 0.600 N 1.137 X: 10 13.914 1.743 0.650 0.885 1.000 0.889 CB 1.164 6 residues pruned to eliminate duplicates Y: 9 7.360 1.372 0.792 0.824 1.000 0.500 N 0.799 9 residues pruned to eliminate duplicates Z: 9 12.215 2.007 0.376 0.730 0.875 0.625 N 1.454 9 residues pruned to eliminate duplicates Z: 9 12.642 1.811 0.451 0.824 1.000 0.750 N 1.284 9 residues pruned to eliminate duplicates Z: 9 8.732 1.982 0.396 0.796 0.750 0.625 N 1.148 9 residues pruned to eliminate duplicates Z: 9 10.728 2.012 0.423 0.813 0.875 0.625 N 1.153 9 residues pruned to eliminate duplicates Z: 8 12.351 2.042 0.515 0.866 0.857 0.571 N 1.290 8 residues pruned to eliminate duplicates Z: 8 5.966 1.934 0.508 0.635 0.714 0.286 CB 0.953 8 residues pruned to eliminate duplicates Z: 7 6.508 1.711 0.985 0.405 0.833 0.500 N 1.037 Z: 7 5.314 1.853 0.461 0.636 0.667 0.500 CB 1.058 7 residues pruned to eliminate duplicates Z: 6 8.534 1.783 0.420 0.669 1.000 0.600 CB 1.290 6 residues pruned to eliminate duplicates Z: 11 10.320 1.772 0.186 0.837 0.900 0.400 CB 1.290 9 residues pruned to eliminate duplicates Z: 10 5.777 1.626 0.181 0.747 1.000 0.444 CB 0.804 10 residues pruned to eliminate duplicates Z: 12 8.486 1.624 0.674 0.544 0.818 0.364 N 1.102 12 residues pruned to eliminate duplicates Z: 13 8.026 1.619 0.630 0.563 0.750 0.583 CB 1.102 13 residues pruned to eliminate duplicates Z: 9 4.688 1.595 0.519 0.461 0.750 0.250 CB 0.949 9 residues pruned to eliminate duplicates Z: 7 3.617 1.406 0.281 0.698 1.000 0.667 CB 0.684 7 residues pruned to eliminate duplicates Z: 8 8.609 1.936 0.512 0.630 0.857 0.714 N 1.148 9 residues pruned to eliminate duplicates Z: 8 9.165 2.103 0.125 0.747 0.857 0.714 N 1.369 8 residues pruned to eliminate duplicates Z: 8 8.950 2.124 0.478 0.633 0.714 0.143 CB 1.332 8 residues pruned to eliminate duplicates Z: 8 11.973 2.194 0.315 0.641 1.000 0.571 CB 1.374 29 residues pruned to eliminate duplicates Z: 8 13.803 2.178 0.376 0.779 1.000 0.714 CB 1.360 8 residues pruned to eliminate duplicates Z: 10 11.499 2.134 0.508 0.682 0.778 0.667 CB 1.296 9 residues pruned to eliminate duplicates Z: 9 17.817 2.169 0.802 0.802 0.875 0.625 CB 1.414 9 residues pruned to eliminate duplicates Z: 6 2.191 1.853 0.072 0.492 0.600 0.200 CB 0.829 5 residues pruned to eliminate duplicates Z: 7 4.324 1.846 0.212 0.573 0.833 0.667 CB 0.882 7 residues pruned to eliminate duplicates Z: 8 7.359 1.825 -0.017 0.696 1.000 0.714 N 1.296 7 residues pruned to eliminate duplicates Z: 8 7.663 1.741 0.400 0.590 1.000 0.571 N 1.091 6 residues pruned to eliminate duplicates Z: 6 10.412 2.063 0.313 0.657 1.000 0.600 N 1.485 8 residues pruned to eliminate duplicates 70 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 6 E: 11 F: 15 G: 10 H: 9 CC for partial structure against native data = 10.27 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.511, Connect. = 0.567 for dens.mod. cycle 1 = 0.300, Contrast = 0.583, Connect. = 0.600 for dens.mod. cycle 2 = 0.300, Contrast = 0.598, Connect. = 0.638 for dens.mod. cycle 3 = 0.300, Contrast = 0.585, Connect. = 0.649 for dens.mod. cycle 4 = 0.300, Contrast = 0.574, Connect. = 0.658 for dens.mod. cycle 5 = 0.300, Contrast = 0.566, Connect. = 0.664 for dens.mod. cycle 6 = 0.300, Contrast = 0.561, Connect. = 0.669 for dens.mod. cycle 7 = 0.300, Contrast = 0.556, Connect. = 0.672 for dens.mod. cycle 8 = 0.300, Contrast = 0.553, Connect. = 0.674 for dens.mod. cycle 9 = 0.300, Contrast = 0.550, Connect. = 0.677 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1592 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 203 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.857 1.979 0.473 0.853 0.833 0.667 CB 0.976 6 0.578 1.521 0.225 0.294 0.600 0.400 CB 0.291 ? B: 7 5.222 2.163 0.396 0.675 0.833 0.500 CB 0.721 C: 10 7.258 1.861 -0.068 0.808 0.889 0.778 CB 1.200 D: 6 5.714 1.810 -0.031 0.837 1.000 0.800 N 1.090 E: 8 3.736 1.637 0.341 0.582 0.571 0.429 CB 1.040 8 residues pruned to eliminate duplicates F: 8 6.379 1.867 0.380 0.343 0.857 0.429 O 1.295 7 1.407 1.802 -0.128 0.762 0.667 0.667 CB 0.434 ? G: 6 7.993 1.903 0.286 0.592 1.000 0.200 N 1.338 H: 8 7.126 2.059 0.291 0.470 0.714 0.571 CB 1.463 I: 6 11.897 2.039 0.215 0.874 1.000 1.000 CA 1.563 J: 7 3.706 1.487 -0.021 0.510 0.833 0.500 N 1.235 K: 8 3.237 1.839 0.687 0.272 0.714 0.429 N 0.716 L: 7 9.691 2.199 0.385 0.717 0.667 0.333 N 1.600 M: 6 2.404 1.277 0.565 0.584 0.800 0.600 CB 0.620 N: 7 2.142 1.447 -0.167 0.355 0.833 0.667 N 1.017 O: 8 6.510 1.765 0.849 0.476 0.857 0.571 CB 0.901 P: 10 5.280 1.688 0.498 0.476 0.667 0.333 N 1.070 Q: 11 5.718 1.645 0.365 0.425 0.800 0.500 CB 1.088 R: 6 5.205 1.947 0.571 0.241 0.800 0.400 N 1.283 6 residues pruned to eliminate duplicates S: 7 5.113 1.600 0.254 0.340 1.000 0.500 N 1.239 7 residues pruned to eliminate duplicates T: 8 5.185 1.714 0.713 0.298 0.714 0.286 CB 1.171 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds 7 1.355 1.516 0.220 0.116 0.500 0.000 CB 0.971 ? 6 1.653 1.506 0.240 0.343 1.000 0.600 CB 0.470 ? U: 6 2.437 1.533 0.504 0.223 0.800 0.400 CB 0.818 V: 8 15.226 2.161 0.418 0.876 1.000 0.429 CB 1.365 6 residues pruned to eliminate duplicates W: 11 14.976 2.059 0.605 0.690 0.800 0.500 N 1.505 8 residues pruned to eliminate duplicates X: 10 10.046 1.915 0.486 0.692 0.778 0.444 CB 1.270 10 residues pruned to eliminate duplicates Y: 10 11.769 2.158 0.489 0.748 0.778 0.667 CB 1.258 10 residues pruned to eliminate duplicates Z: 11 13.408 2.061 0.533 0.769 0.800 0.800 N 1.322 11 residues pruned to eliminate duplicates Z: 10 15.247 2.133 0.528 0.755 0.889 0.556 N 1.398 10 residues pruned to eliminate duplicates Z: 12 11.320 2.075 0.103 0.736 0.909 0.545 CB 1.328 12 residues pruned to eliminate duplicates Z: 9 2.804 1.883 0.298 0.259 0.750 0.375 CB 0.712 9 residues pruned to eliminate duplicates Z: 9 5.965 2.046 0.379 0.673 0.875 0.125 CB 0.729 Z: 7 7.156 1.800 0.714 0.516 1.000 0.667 N 0.932 Z: 6 9.186 1.766 1.098 0.768 0.800 0.600 N 1.093 7 residues pruned to eliminate duplicates Z: 6 8.762 1.802 0.120 0.696 1.000 0.800 CA 1.624 6 residues pruned to eliminate duplicates Z: 6 4.126 1.821 0.090 0.427 0.800 0.600 CB 1.253 Z: 6 3.792 1.981 -0.345 0.803 0.800 0.600 CB 1.254 4 residues pruned to eliminate duplicates Z: 6 4.686 1.443 0.646 0.812 1.000 0.600 CB 0.672 2 residues pruned to eliminate duplicates Z: 7 4.137 1.421 0.572 0.628 0.833 0.500 N 0.804 4 residues pruned to eliminate duplicates Z: 6 2.051 1.157 0.009 0.689 0.800 0.400 CB 0.827 6 residues pruned to eliminate duplicates Z: 9 3.578 1.624 0.573 0.199 0.750 0.625 CB 0.944 Z: 6 15.850 2.203 0.659 0.856 1.000 0.600 N 1.431 6 residues pruned to eliminate duplicates Z: 7 6.871 1.959 0.798 0.762 0.667 0.667 N 0.947 7 residues pruned to eliminate duplicates Z: 6 11.456 2.296 0.493 0.680 0.800 0.600 N 1.583 6 residues pruned to eliminate duplicates Z: 16 13.675 2.108 0.626 0.387 0.867 0.400 CB 1.340 15 residues pruned to eliminate duplicates Z: 10 12.092 2.050 0.588 0.676 0.889 0.556 CB 1.185 10 residues pruned to eliminate duplicates Z: 9 5.083 1.747 0.641 0.366 0.750 0.375 N 0.965 9 residues pruned to eliminate duplicates Z: 10 14.629 2.094 0.606 0.816 1.000 0.889 CB 1.102 8 residues pruned to eliminate duplicates Z: 9 14.174 1.815 0.683 0.767 1.000 0.625 N 1.295 7 residues pruned to eliminate duplicates Z: 7 7.123 2.103 0.577 0.806 0.833 0.833 N 0.806 Z: 6 7.664 1.911 0.101 0.645 1.000 0.400 N 1.423 13 residues pruned to eliminate duplicates Z: 9 5.873 1.998 0.217 0.525 0.625 0.500 CB 1.334 10 residues pruned to eliminate duplicates 49 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 11 D: 18 E: 8 CC for partial structure against native data = 8.45 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.529, Connect. = 0.565 for dens.mod. cycle 1 = 0.300, Contrast = 0.601, Connect. = 0.599 for dens.mod. cycle 2 = 0.300, Contrast = 0.605, Connect. = 0.635 for dens.mod. cycle 3 = 0.300, Contrast = 0.587, Connect. = 0.646 for dens.mod. cycle 4 = 0.300, Contrast = 0.575, Connect. = 0.653 for dens.mod. cycle 5 = 0.300, Contrast = 0.568, Connect. = 0.660 for dens.mod. cycle 6 = 0.300, Contrast = 0.563, Connect. = 0.666 for dens.mod. cycle 7 = 0.300, Contrast = 0.558, Connect. = 0.670 for dens.mod. cycle 8 = 0.300, Contrast = 0.556, Connect. = 0.672 for dens.mod. cycle 9 = 0.300, Contrast = 0.553, Connect. = 0.675 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1571 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 200 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 4.474 2.030 -0.155 0.687 0.667 0.667 O 1.347 B: 10 14.833 1.993 0.432 0.786 0.889 0.889 CB 1.515 C: 7 13.450 2.098 0.260 0.771 1.000 0.667 CB 1.635 D: 8 8.364 1.574 0.449 0.686 1.000 0.714 N 1.169 E: 6 10.014 2.104 0.233 0.873 1.000 0.800 CB 1.257 F: 7 12.815 2.106 0.624 0.728 0.833 0.500 N 1.495 10 residues pruned to eliminate duplicates G: 7 5.897 1.666 0.640 0.328 0.833 0.167 O 1.277 H: 9 4.132 1.704 0.395 0.662 0.875 0.500 CB 0.605 I: 6 6.832 1.806 0.392 0.819 1.000 0.800 N 0.921 J: 8 3.201 1.567 0.695 0.275 0.714 0.143 CB 0.823 K: 8 3.251 1.466 0.448 0.259 0.714 0.571 N 1.068 L: 6 5.835 2.009 0.247 0.496 0.600 0.400 O 1.743 6 1.601 1.240 0.200 0.215 0.800 0.400 CB 0.841 ? 7 1.820 1.484 0.243 0.333 0.833 0.500 CB 0.581 ? 6 0.638 1.028 0.857 0.674 0.600 0.400 CB 0.212 ? M: 12 9.612 1.722 0.416 0.816 0.818 0.636 CB 1.104 Using tripeptides from previous cycle as seeds 6 1.885 1.334 0.507 0.461 0.600 0.600 CB 0.727 ? N: 9 2.602 1.525 0.358 0.160 0.750 0.375 CB 0.897 O: 11 14.635 2.086 0.462 0.729 0.900 0.500 CB 1.372 9 residues pruned to eliminate duplicates P: 10 14.349 2.197 0.593 0.752 0.778 0.444 CB 1.403 11 residues pruned to eliminate duplicates Q: 9 12.658 2.153 0.665 0.761 0.750 0.625 N 1.321 9 residues pruned to eliminate duplicates R: 10 15.261 2.216 0.586 0.741 0.778 0.556 CB 1.499 10 residues pruned to eliminate duplicates S: 9 13.810 2.126 0.752 0.800 0.875 0.750 N 1.153 9 residues pruned to eliminate duplicates T: 10 16.228 2.178 0.646 0.833 0.778 0.556 CB 1.455 10 residues pruned to eliminate duplicates U: 10 11.889 2.179 0.350 0.796 0.778 0.556 N 1.336 10 residues pruned to eliminate duplicates V: 10 15.540 2.140 0.532 0.773 0.889 0.556 CB 1.395 10 residues pruned to eliminate duplicates W: 11 3.344 1.705 0.481 0.384 0.400 0.200 CB 1.184 11 residues pruned to eliminate duplicates X: 8 3.035 1.734 0.076 0.263 0.714 0.286 O 1.128 8 residues pruned to eliminate duplicates Y: 16 4.730 1.914 0.321 0.079 0.600 0.267 CB 1.391 Z: 10 13.073 2.128 0.852 0.632 0.889 0.444 CB 1.099 23 residues pruned to eliminate duplicates Z: 9 6.870 2.146 0.017 0.649 0.875 0.875 CB 1.107 9 residues pruned to eliminate duplicates Z: 7 9.332 2.292 0.463 0.566 0.667 0.333 N 1.599 7 residues pruned to eliminate duplicates Z: 8 7.724 2.164 0.557 0.466 0.571 0.429 N 1.569 8 residues pruned to eliminate duplicates Z: 9 9.704 1.989 0.337 0.605 0.875 0.625 CB 1.335 8 residues pruned to eliminate duplicates Z: 11 10.618 2.018 0.640 0.726 0.900 0.800 CB 0.920 11 residues pruned to eliminate duplicates Z: 10 14.080 2.106 0.662 0.783 1.000 0.778 CB 1.045 11 residues pruned to eliminate duplicates Z: 6 4.223 1.806 0.348 0.786 1.000 1.000 CB 0.603 5 residues pruned to eliminate duplicates Z: 8 5.936 1.971 0.657 0.531 0.571 0.429 CB 1.166 8 residues pruned to eliminate duplicates Z: 8 8.180 2.077 0.535 0.596 0.714 0.429 N 1.238 6 residues pruned to eliminate duplicates Z: 6 10.381 2.117 0.193 0.853 1.000 0.800 CB 1.359 6 residues pruned to eliminate duplicates Z: 11 7.943 1.928 0.385 0.315 0.800 0.500 CB 1.443 11 residues pruned to eliminate duplicates Z: 7 7.426 2.000 0.382 0.524 0.833 0.500 N 1.284 7 residues pruned to eliminate duplicates Z: 9 4.645 1.894 0.501 0.535 0.625 0.250 CB 0.893 9 residues pruned to eliminate duplicates 43 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 9 D: 10 E: 11 CC for partial structure against native data = 7.56 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.523, Connect. = 0.564 for dens.mod. cycle 1 = 0.300, Contrast = 0.603, Connect. = 0.605 for dens.mod. cycle 2 = 0.300, Contrast = 0.608, Connect. = 0.637 for dens.mod. cycle 3 = 0.300, Contrast = 0.592, Connect. = 0.650 for dens.mod. cycle 4 = 0.300, Contrast = 0.579, Connect. = 0.657 for dens.mod. cycle 5 = 0.300, Contrast = 0.570, Connect. = 0.662 for dens.mod. cycle 6 = 0.300, Contrast = 0.564, Connect. = 0.667 for dens.mod. cycle 7 = 0.300, Contrast = 0.558, Connect. = 0.670 for dens.mod. cycle 8 = 0.300, Contrast = 0.555, Connect. = 0.673 for dens.mod. cycle 9 = 0.300, Contrast = 0.550, Connect. = 0.675 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1595 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 195 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 7.569 1.696 -0.040 0.856 1.000 0.750 CB 1.212 B: 8 8.495 2.002 0.483 0.591 1.000 0.286 CB 0.992 C: 6 8.871 1.996 0.325 0.812 1.000 0.600 CB 1.144 D: 8 6.331 1.737 0.323 0.818 0.857 0.714 CB 0.921 E: 12 12.484 1.854 0.297 0.744 1.000 0.636 CB 1.258 F: 6 3.692 2.138 -0.164 0.469 0.800 0.400 CB 1.191 6 residues pruned to eliminate duplicates G: 6 3.812 1.350 1.244 0.300 0.800 0.600 N 0.879 H: 7 5.576 2.006 0.577 0.268 0.667 0.500 CB 1.406 I: 6 8.501 2.009 0.343 0.634 1.000 0.800 CB 1.243 J: 7 2.751 1.727 0.124 0.314 0.833 0.333 N 0.854 K: 9 6.385 1.811 0.271 0.642 0.875 0.375 CB 0.982 9 residues pruned to eliminate duplicates L: 8 3.352 1.325 0.306 0.638 1.000 0.429 CB 0.643 8 residues pruned to eliminate duplicates 7 1.094 1.419 0.204 0.242 0.500 0.333 N 0.704 ? M: 8 3.870 1.726 -0.004 0.665 0.714 0.714 CB 1.022 N: 7 2.133 1.563 -0.169 0.541 0.833 0.667 CB 0.773 O: 8 2.888 1.686 0.314 0.308 0.857 0.286 CB 0.711 7 residues pruned to eliminate duplicates P: 6 8.851 1.315 1.640 0.826 1.000 0.800 O 0.859 Q: 6 2.339 1.237 0.088 0.432 0.800 0.800 O 1.042 R: 6 2.765 1.708 0.920 0.281 0.600 0.400 CB 0.805 S: 8 2.666 1.317 0.435 0.387 0.857 0.571 CB 0.701 T: 6 3.195 1.251 0.610 0.372 1.000 0.400 O 0.813 U: 10 4.317 1.274 0.507 0.344 0.889 0.667 CB 1.000 V: 6 3.214 1.740 0.381 0.356 0.600 0.600 N 1.165 Using tripeptides from previous cycle as seeds W: 7 5.798 1.835 0.062 0.731 1.000 0.833 CB 0.987 X: 6 6.385 1.923 0.323 0.807 0.800 0.800 N 1.073 6 residues pruned to eliminate duplicates Y: 6 10.419 2.131 0.145 0.878 1.000 0.800 CB 1.385 13 residues pruned to eliminate duplicates Z: 6 4.406 1.917 0.324 0.245 0.800 0.400 CB 1.302 8 residues pruned to eliminate duplicates Z: 6 4.404 1.667 0.541 0.247 0.800 0.400 CB 1.284 Z: 8 10.249 1.962 0.804 0.775 0.857 0.571 CB 1.001 8 residues pruned to eliminate duplicates Z: 11 15.518 2.194 0.532 0.660 0.900 0.600 CB 1.399 12 residues pruned to eliminate duplicates Z: 12 13.464 1.977 0.701 0.675 0.909 0.455 CB 1.130 12 residues pruned to eliminate duplicates Z: 8 15.723 2.292 0.608 0.737 0.857 0.714 CB 1.520 8 residues pruned to eliminate duplicates Z: 11 14.642 2.195 0.483 0.724 0.800 0.300 CB 1.453 11 residues pruned to eliminate duplicates Z: 14 12.293 1.911 0.361 0.619 0.846 0.615 CB 1.384 14 residues pruned to eliminate duplicates Z: 6 2.981 1.916 0.492 0.355 0.800 0.400 N 0.682 6 residues pruned to eliminate duplicates 6 1.946 1.803 0.031 0.457 0.800 0.400 N 0.612 ? Z: 8 11.929 2.228 0.477 0.825 0.714 0.571 N 1.448 8 residues pruned to eliminate duplicates Z: 7 8.851 2.076 0.149 0.729 1.000 0.833 O 1.232 7 residues pruned to eliminate duplicates Z: 8 14.214 2.192 0.414 0.737 1.000 0.857 CB 1.401 8 residues pruned to eliminate duplicates Z: 11 8.713 2.033 0.247 0.731 0.900 0.900 CB 0.981 9 residues pruned to eliminate duplicates Z: 8 8.815 1.839 0.852 0.749 1.000 0.714 CB 0.783 6 residues pruned to eliminate duplicates Z: 11 16.938 2.198 0.664 0.811 0.900 0.900 CB 1.241 12 residues pruned to eliminate duplicates Z: 12 11.706 1.984 0.653 0.805 0.727 0.727 CB 1.134 11 residues pruned to eliminate duplicates Z: 11 10.557 2.011 0.673 0.728 0.800 0.700 CB 1.010 11 residues pruned to eliminate duplicates 59 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 8 D: 10 E: 6 F: 11 G: 12 CC for partial structure against native data = 9.82 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.506, Connect. = 0.554 for dens.mod. cycle 1 = 0.300, Contrast = 0.590, Connect. = 0.600 for dens.mod. cycle 2 = 0.300, Contrast = 0.606, Connect. = 0.637 for dens.mod. cycle 3 = 0.300, Contrast = 0.590, Connect. = 0.647 for dens.mod. cycle 4 = 0.300, Contrast = 0.578, Connect. = 0.656 for dens.mod. cycle 5 = 0.300, Contrast = 0.568, Connect. = 0.662 for dens.mod. cycle 6 = 0.300, Contrast = 0.563, Connect. = 0.667 for dens.mod. cycle 7 = 0.300, Contrast = 0.557, Connect. = 0.671 for dens.mod. cycle 8 = 0.300, Contrast = 0.553, Connect. = 0.673 for dens.mod. cycle 9 = 0.300, Contrast = 0.549, Connect. = 0.675 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1553 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 196 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 10.154 2.041 0.750 0.608 0.667 0.333 N 1.571 B: 6 4.115 2.014 0.311 0.591 0.800 0.600 CB 0.798 C: 6 2.709 1.771 -0.195 0.876 1.000 1.000 CB 0.617 D: 11 8.791 1.791 0.409 0.775 1.000 0.500 CB 0.863 E: 6 2.473 1.374 0.830 0.412 0.600 0.600 CB 0.803 F: 6 6.352 2.064 0.207 0.832 1.000 0.800 CB 0.856 G: 6 5.006 1.454 0.825 0.713 0.800 0.400 N 0.869 H: 6 6.124 1.920 0.074 0.781 1.000 0.800 CB 1.036 I: 8 3.024 1.692 0.420 0.256 0.714 0.571 CB 0.881 6 1.895 1.491 0.484 0.300 0.800 0.600 CB 0.599 ? J: 6 3.367 1.680 0.593 0.126 0.800 0.400 CA 1.124 K: 9 4.340 1.538 0.534 0.335 0.875 0.500 N 0.890 L: 7 3.733 1.687 0.217 0.572 0.833 0.667 N 0.831 M: 13 4.410 1.719 0.074 0.352 0.750 0.417 CB 1.078 7 1.627 1.464 -0.112 0.246 0.833 0.667 CB 0.822 ? N: 7 2.289 1.388 0.330 0.451 0.500 0.333 CB 1.065 Using tripeptides from previous cycle as seeds O: 6 7.646 1.994 0.399 0.697 1.000 0.600 CB 1.024 P: 6 8.125 1.978 0.311 0.859 1.000 0.600 CB 1.031 6 residues pruned to eliminate duplicates Q: 6 5.818 1.850 0.387 0.501 0.800 0.600 CB 1.266 6 residues pruned to eliminate duplicates R: 6 7.033 1.807 0.717 0.712 0.800 0.400 CB 1.045 6 residues pruned to eliminate duplicates S: 6 3.065 1.495 0.195 0.414 0.800 0.600 N 1.050 T: 7 15.259 1.957 0.640 0.696 1.000 0.333 CB 1.622 U: 11 12.894 2.027 0.268 0.864 0.900 0.800 N 1.293 19 residues pruned to eliminate duplicates V: 10 18.143 2.189 0.377 0.775 1.000 0.667 N 1.573 9 residues pruned to eliminate duplicates W: 11 16.999 2.051 0.491 0.847 0.900 0.500 CB 1.450 10 residues pruned to eliminate duplicates X: 9 18.390 2.233 0.556 0.854 0.875 0.875 N 1.579 10 residues pruned to eliminate duplicates Y: 11 19.013 2.018 0.462 0.800 1.000 0.500 N 1.567 11 residues pruned to eliminate duplicates Z: 13 13.279 1.980 0.435 0.637 0.833 0.500 N 1.424 13 residues pruned to eliminate duplicates Z: 10 4.115 1.775 0.096 0.208 0.778 0.111 CB 1.280 10 residues pruned to eliminate duplicates Z: 9 3.023 1.781 0.158 0.090 1.000 0.125 CB 0.878 9 residues pruned to eliminate duplicates Z: 8 9.484 2.105 0.556 0.625 0.857 0.714 N 1.135 Z: 9 10.704 2.201 -0.109 0.728 1.000 0.750 CB 1.572 8 residues pruned to eliminate duplicates Z: 8 5.995 2.024 0.071 0.682 1.000 0.714 CB 0.885 8 residues pruned to eliminate duplicates Z: 10 13.146 2.246 0.590 0.582 0.889 0.556 CB 1.276 9 residues pruned to eliminate duplicates Z: 10 10.771 2.198 0.127 0.760 0.889 0.667 CB 1.294 10 residues pruned to eliminate duplicates Z: 11 15.863 2.141 0.442 0.665 1.000 0.600 CB 1.395 10 residues pruned to eliminate duplicates Z: 10 13.660 2.243 0.421 0.780 0.889 0.889 CB 1.256 10 residues pruned to eliminate duplicates Z: 8 7.687 2.196 0.612 0.498 1.000 0.714 CB 0.822 8 residues pruned to eliminate duplicates 49 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 6 D: 6 E: 11 F: 11 CC for partial structure against native data = 4.88 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.519, Connect. = 0.546 for dens.mod. cycle 1 = 0.300, Contrast = 0.608, Connect. = 0.595 for dens.mod. cycle 2 = 0.300, Contrast = 0.611, Connect. = 0.628 for dens.mod. cycle 3 = 0.300, Contrast = 0.594, Connect. = 0.640 for dens.mod. cycle 4 = 0.300, Contrast = 0.581, Connect. = 0.650 for dens.mod. cycle 5 = 0.300, Contrast = 0.572, Connect. = 0.657 for dens.mod. cycle 6 = 0.300, Contrast = 0.564, Connect. = 0.663 for dens.mod. cycle 7 = 0.300, Contrast = 0.560, Connect. = 0.667 for dens.mod. cycle 8 = 0.300, Contrast = 0.555, Connect. = 0.670 for dens.mod. cycle 9 = 0.300, Contrast = 0.552, Connect. = 0.673 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1511 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 198 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 5.647 2.043 0.250 0.461 0.667 0.333 O 1.409 B: 6 4.048 1.613 1.037 0.378 0.600 0.400 O 1.046 C: 8 2.429 1.407 0.591 0.124 0.571 0.286 N 1.150 D: 8 6.236 1.609 0.540 0.786 0.857 0.714 CB 0.863 E: 7 5.812 1.957 0.662 0.318 0.667 0.333 N 1.337 6 residues pruned to eliminate duplicates F: 6 2.797 1.847 0.473 0.499 0.600 0.600 N 0.767 G: 6 2.442 1.760 0.478 0.259 0.800 0.600 N 0.691 6 residues pruned to eliminate duplicates 6 1.671 1.225 0.133 0.446 1.000 0.800 CB 0.569 ? H: 6 2.611 1.446 0.061 0.294 0.800 0.600 N 1.199 I: 6 3.486 1.335 0.474 0.373 1.000 0.800 N 0.907 6 1.505 1.603 0.309 0.163 0.400 0.400 CB 1.211 ? J: 8 2.113 1.526 0.147 0.221 0.714 0.286 CB 0.887 K: 10 4.073 1.575 0.699 0.300 0.778 0.444 CB 0.815 Using tripeptides from previous cycle as seeds 8 1.899 1.546 0.104 0.166 0.714 0.429 CB 0.884 ? L: 7 3.586 1.744 0.200 0.192 0.833 0.667 CB 1.213 8 residues pruned to eliminate duplicates M: 7 3.787 1.320 0.436 0.472 1.000 0.833 N 0.838 6 residues pruned to eliminate duplicates N: 8 7.289 1.798 0.451 0.667 0.857 0.714 N 1.055 O: 9 8.887 1.931 0.697 0.807 0.750 0.750 CB 0.979 P: 9 12.341 1.903 0.469 0.782 1.000 0.625 CB 1.218 9 residues pruned to eliminate duplicates Q: 9 14.377 1.911 0.598 0.860 1.000 0.750 CB 1.224 9 residues pruned to eliminate duplicates R: 9 10.342 1.951 0.393 0.784 1.000 0.750 CB 1.048 9 residues pruned to eliminate duplicates S: 8 3.860 1.742 0.228 0.428 0.857 0.143 CB 0.858 T: 10 9.054 1.812 0.671 0.735 0.889 0.333 CB 0.908 18 residues pruned to eliminate duplicates U: 8 8.951 1.944 0.713 0.603 0.714 0.571 CB 1.290 V: 6 5.663 1.771 0.462 0.583 1.000 0.400 N 0.903 W: 11 8.827 1.972 0.213 0.596 0.900 0.600 CB 1.183 13 residues pruned to eliminate duplicates X: 9 10.866 2.101 0.465 0.681 0.875 0.875 CB 1.208 11 residues pruned to eliminate duplicates Y: 8 11.782 1.847 1.311 0.667 0.857 0.571 CB 1.043 7 residues pruned to eliminate duplicates Z: 9 7.847 1.943 0.615 0.629 1.000 0.500 CB 0.783 9 residues pruned to eliminate duplicates 42 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 8 D: 9 E: 11 CC for partial structure against native data = 7.80 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.561, Connect. = 0.560 for dens.mod. cycle 1 = 0.300, Contrast = 0.634, Connect. = 0.603 for dens.mod. cycle 2 = 0.300, Contrast = 0.634, Connect. = 0.635 for dens.mod. cycle 3 = 0.300, Contrast = 0.612, Connect. = 0.647 for dens.mod. cycle 4 = 0.300, Contrast = 0.595, Connect. = 0.654 for dens.mod. cycle 5 = 0.300, Contrast = 0.583, Connect. = 0.661 for dens.mod. cycle 6 = 0.300, Contrast = 0.575, Connect. = 0.666 for dens.mod. cycle 7 = 0.300, Contrast = 0.569, Connect. = 0.671 for dens.mod. cycle 8 = 0.300, Contrast = 0.564, Connect. = 0.673 for dens.mod. cycle 9 = 0.300, Contrast = 0.560, Connect. = 0.676 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1506 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 186 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.678 1.840 0.303 0.441 1.000 0.600 CB 0.927 B: 11 12.070 1.902 0.273 0.881 0.900 0.700 CB 1.269 C: 7 7.870 1.782 0.487 0.634 1.000 0.667 N 1.069 D: 10 2.305 1.513 0.561 0.174 0.778 0.222 CB 0.620 E: 7 3.436 1.368 0.038 0.558 1.000 0.667 N 0.934 F: 8 6.697 2.024 0.048 0.735 0.857 0.714 CB 1.127 G: 7 4.093 1.422 0.608 0.409 0.833 0.667 CB 0.965 H: 6 2.531 1.301 0.344 0.413 0.800 0.600 CB 0.886 I: 6 7.131 1.531 1.056 0.602 0.800 0.800 O 1.149 J: 6 3.410 1.314 0.319 0.387 1.000 0.600 N 0.992 K: 7 3.128 1.692 0.456 0.382 0.667 0.667 CB 0.882 7 residues pruned to eliminate duplicates 6 1.800 1.235 0.552 0.298 0.600 0.400 CB 0.877 ? L: 6 2.640 1.125 0.556 0.539 1.000 0.600 CB 0.649 M: 7 3.299 1.849 1.326 0.246 0.500 0.500 CB 0.840 Using tripeptides from previous cycle as seeds N: 9 4.558 1.517 0.003 0.455 0.875 0.625 CB 1.267 O: 6 3.906 1.386 0.309 0.485 1.000 0.600 CB 0.978 6 residues pruned to eliminate duplicates P: 6 4.542 1.855 0.038 0.697 0.800 0.800 CB 1.101 Q: 6 7.632 1.853 0.299 0.796 1.000 0.600 CB 1.094 6 residues pruned to eliminate duplicates R: 7 7.419 1.885 0.260 0.753 0.833 0.333 CB 1.222 7 residues pruned to eliminate duplicates S: 7 5.450 1.860 0.732 0.564 0.500 0.167 N 1.298 7 residues pruned to eliminate duplicates T: 6 4.876 1.831 0.524 0.604 0.800 0.200 CB 0.885 6 residues pruned to eliminate duplicates U: 11 5.662 1.821 0.253 0.404 0.700 0.300 CB 1.240 V: 10 11.727 1.827 0.532 0.821 1.000 0.889 CB 1.057 11 residues pruned to eliminate duplicates W: 10 10.752 1.860 0.420 0.803 0.778 0.667 CB 1.339 11 residues pruned to eliminate duplicates X: 9 10.529 1.796 0.608 0.812 0.875 0.625 CB 1.123 9 residues pruned to eliminate duplicates Y: 10 10.490 1.960 0.409 0.767 1.000 0.556 CB 0.999 Z: 7 6.710 2.154 0.862 0.542 0.833 0.333 CB 0.786 7 residues pruned to eliminate duplicates Z: 6 8.515 2.055 0.146 0.757 1.000 0.600 O 1.286 6 residues pruned to eliminate duplicates Z: 10 11.801 2.209 0.116 0.716 0.889 0.778 CB 1.476 16 residues pruned to eliminate duplicates Z: 11 12.136 1.976 0.558 0.624 0.900 0.700 CB 1.231 11 residues pruned to eliminate duplicates Z: 9 18.054 2.139 0.849 0.802 1.000 0.750 CB 1.240 12 residues pruned to eliminate duplicates Z: 10 16.146 2.144 0.582 0.901 1.000 0.889 CB 1.133 9 residues pruned to eliminate duplicates 47 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 6 D: 10 E: 16 CC for partial structure against native data = 8.29 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.565, Connect. = 0.559 for dens.mod. cycle 1 = 0.300, Contrast = 0.639, Connect. = 0.606 for dens.mod. cycle 2 = 0.300, Contrast = 0.636, Connect. = 0.639 for dens.mod. cycle 3 = 0.300, Contrast = 0.614, Connect. = 0.651 for dens.mod. cycle 4 = 0.300, Contrast = 0.598, Connect. = 0.658 for dens.mod. cycle 5 = 0.300, Contrast = 0.587, Connect. = 0.664 for dens.mod. cycle 6 = 0.300, Contrast = 0.578, Connect. = 0.668 for dens.mod. cycle 7 = 0.300, Contrast = 0.571, Connect. = 0.671 for dens.mod. cycle 8 = 0.300, Contrast = 0.566, Connect. = 0.673 for dens.mod. cycle 9 = 0.300, Contrast = 0.561, Connect. = 0.676 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1561 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 196 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 6.582 1.997 0.402 0.804 1.000 0.714 CB 0.681 B: 6 5.657 1.807 0.509 0.527 0.800 0.400 N 1.129 C: 6 5.562 2.018 0.370 0.356 0.800 0.400 CB 1.314 D: 8 7.127 1.882 0.090 0.751 1.000 0.714 CB 1.049 E: 6 4.147 1.285 0.487 0.459 1.000 0.400 N 1.012 F: 6 5.940 2.159 0.733 0.310 0.800 0.600 CB 1.096 G: 6 3.061 1.333 0.274 0.446 0.800 0.400 C 1.065 6 1.363 1.326 -0.082 0.317 0.800 0.400 CB 0.766 ? H: 9 2.412 1.788 0.308 0.237 0.625 0.375 CB 0.792 I: 6 2.278 1.327 0.386 0.345 0.800 0.400 CB 0.820 J: 6 3.167 1.253 0.396 0.820 1.000 0.800 CB 0.614 K: 12 6.002 1.690 0.171 0.492 0.818 0.455 N 1.127 10 residues pruned to eliminate duplicates L: 7 2.705 1.267 0.988 0.249 0.833 0.667 N 0.703 M: 6 2.715 1.285 0.466 0.341 0.800 0.600 CB 0.958 Using tripeptides from previous cycle as seeds N: 9 2.688 1.185 0.419 0.259 0.875 0.375 CB 0.851 O: 6 3.029 1.070 0.618 0.557 1.000 0.200 N 0.740 6 residues pruned to eliminate duplicates P: 7 6.474 1.835 0.095 0.709 1.000 0.667 CB 1.089 Q: 7 6.075 1.774 0.285 0.707 0.833 0.833 CB 1.081 7 residues pruned to eliminate duplicates R: 10 7.591 1.847 0.874 0.388 0.778 0.556 N 1.059 S: 10 9.246 1.944 0.209 0.745 0.778 0.556 CB 1.354 10 residues pruned to eliminate duplicates T: 10 10.777 2.078 0.117 0.768 0.889 0.556 CB 1.373 9 residues pruned to eliminate duplicates U: 7 12.093 2.041 0.407 0.807 1.000 1.000 CB 1.316 8 residues pruned to eliminate duplicates V: 7 6.148 1.859 0.280 0.610 0.833 0.833 O 1.140 7 residues pruned to eliminate duplicates W: 7 4.715 1.701 0.482 0.161 1.000 0.333 CB 1.156 X: 6 13.146 2.381 0.855 0.533 0.800 0.800 CB 1.610 Y: 9 9.835 2.012 0.569 0.813 0.875 0.625 CB 0.959 14 residues pruned to eliminate duplicates Z: 10 11.996 2.020 0.396 0.845 1.000 0.889 CB 1.055 9 residues pruned to eliminate duplicates Z: 8 20.254 2.221 0.901 0.851 1.000 0.714 CB 1.342 10 residues pruned to eliminate duplicates Z: 11 12.639 1.905 0.546 0.821 0.900 0.700 CB 1.142 10 residues pruned to eliminate duplicates Z: 10 8.886 1.890 0.240 0.757 1.000 0.778 CB 1.006 10 residues pruned to eliminate duplicates Z: 8 5.841 2.190 0.527 0.356 0.714 0.429 CB 1.080 54 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 9 D: 7 E: 10 F: 7 G: 9 CC for partial structure against native data = 8.17 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.529, Connect. = 0.561 for dens.mod. cycle 1 = 0.300, Contrast = 0.604, Connect. = 0.603 for dens.mod. cycle 2 = 0.300, Contrast = 0.614, Connect. = 0.637 for dens.mod. cycle 3 = 0.300, Contrast = 0.594, Connect. = 0.649 for dens.mod. cycle 4 = 0.300, Contrast = 0.580, Connect. = 0.657 for dens.mod. cycle 5 = 0.300, Contrast = 0.570, Connect. = 0.663 for dens.mod. cycle 6 = 0.300, Contrast = 0.564, Connect. = 0.668 for dens.mod. cycle 7 = 0.300, Contrast = 0.559, Connect. = 0.670 for dens.mod. cycle 8 = 0.300, Contrast = 0.555, Connect. = 0.674 for dens.mod. cycle 9 = 0.300, Contrast = 0.552, Connect. = 0.676 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1549 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 192 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 7.784 1.988 0.220 0.784 0.857 0.714 CB 1.102 B: 6 5.295 1.846 0.306 0.589 1.000 0.600 CB 0.902 6 1.063 1.599 0.721 0.297 0.600 0.400 CB 0.361 ? C: 6 3.342 2.296 -0.020 0.281 0.600 0.400 CB 1.417 D: 7 2.342 1.275 0.580 0.249 0.833 0.667 N 0.761 E: 6 2.841 1.755 0.284 0.332 1.000 0.800 CB 0.677 F: 8 4.101 1.567 0.706 0.319 0.714 0.571 N 0.991 G: 11 10.994 2.045 0.288 0.771 0.800 0.800 CB 1.297 H: 8 5.247 1.502 0.303 0.504 1.000 0.286 CB 1.010 6 1.641 1.603 0.638 0.652 0.800 0.800 CB 0.303 ? I: 9 4.409 1.529 0.158 0.384 1.000 0.500 CB 0.996 9 residues pruned to eliminate duplicates J: 6 2.228 1.361 0.059 0.451 0.800 0.800 CB 0.909 K: 6 5.595 1.685 0.667 0.504 0.800 0.400 N 1.109 L: 7 5.077 2.189 0.371 0.223 0.667 0.333 CB 1.432 M: 9 7.896 1.957 1.075 0.536 0.750 0.500 CB 0.885 Using tripeptides from previous cycle as seeds N: 8 7.867 1.701 0.255 0.771 1.000 0.857 N 1.096 6 residues pruned to eliminate duplicates O: 6 6.318 1.778 0.101 0.716 1.000 0.800 N 1.187 6 residues pruned to eliminate duplicates P: 6 5.243 1.888 -0.043 0.795 0.800 0.800 CB 1.253 7 residues pruned to eliminate duplicates Q: 8 6.013 1.719 -0.058 0.721 1.000 0.571 CB 1.150 8 residues pruned to eliminate duplicates R: 9 7.149 1.606 0.439 0.680 0.875 0.750 N 1.059 S: 11 9.561 2.047 0.136 0.777 0.900 0.800 CB 1.131 20 residues pruned to eliminate duplicates T: 10 17.030 2.138 0.307 0.821 1.000 0.667 CB 1.538 U: 12 11.336 1.984 0.179 0.770 0.818 0.727 CB 1.406 12 residues pruned to eliminate duplicates V: 11 5.392 1.912 0.364 0.330 0.600 0.300 CB 1.312 11 residues pruned to eliminate duplicates W: 7 6.512 1.871 0.428 0.234 1.000 0.333 CB 1.356 X: 7 7.838 1.784 0.559 0.836 1.000 0.667 CB 0.862 5 residues pruned to eliminate duplicates Y: 9 11.004 1.940 0.604 0.825 1.000 0.875 CB 0.944 9 residues pruned to eliminate duplicates Z: 6 9.512 2.021 0.453 0.696 1.000 0.800 N 1.211 6 residues pruned to eliminate duplicates Z: 9 10.384 2.111 0.645 0.639 0.750 0.625 N 1.237 Z: 10 11.626 1.977 0.635 0.786 0.889 0.444 CB 1.048 9 residues pruned to eliminate duplicates Z: 8 12.005 2.186 0.254 0.837 1.000 0.571 CB 1.238 9 residues pruned to eliminate duplicates Z: 10 14.383 1.987 0.641 0.823 0.889 0.444 CB 1.251 10 residues pruned to eliminate duplicates 47 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 7 D: 10 E: 7 F: 9 CC for partial structure against native data = 10.17 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.541, Connect. = 0.567 for dens.mod. cycle 1 = 0.300, Contrast = 0.614, Connect. = 0.611 for dens.mod. cycle 2 = 0.300, Contrast = 0.620, Connect. = 0.644 for dens.mod. cycle 3 = 0.300, Contrast = 0.599, Connect. = 0.654 for dens.mod. cycle 4 = 0.300, Contrast = 0.586, Connect. = 0.660 for dens.mod. cycle 5 = 0.300, Contrast = 0.576, Connect. = 0.666 for dens.mod. cycle 6 = 0.300, Contrast = 0.569, Connect. = 0.669 for dens.mod. cycle 7 = 0.300, Contrast = 0.562, Connect. = 0.672 for dens.mod. cycle 8 = 0.300, Contrast = 0.558, Connect. = 0.674 for dens.mod. cycle 9 = 0.300, Contrast = 0.555, Connect. = 0.677 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1538 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 207 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 5.778 2.066 -0.206 0.778 0.857 0.857 CB 1.215 B: 7 3.367 1.925 -0.195 0.310 1.000 0.500 O 1.095 C: 6 8.466 2.070 0.160 0.749 0.800 0.800 CB 1.578 5 residues pruned to eliminate duplicates D: 10 9.590 2.044 0.041 0.729 0.889 0.778 CB 1.375 9 residues pruned to eliminate duplicates E: 8 7.819 1.648 0.679 0.671 0.857 0.714 CB 1.064 F: 9 5.295 1.981 -0.326 0.821 1.000 0.750 N 1.061 9 residues pruned to eliminate duplicates G: 6 4.356 1.756 -0.039 0.568 0.800 0.800 CB 1.351 H: 8 7.033 1.831 0.396 0.858 1.000 0.857 CB 0.766 8 residues pruned to eliminate duplicates I: 7 4.141 1.968 -0.245 0.398 0.833 0.333 CB 1.521 J: 9 3.932 1.615 0.247 0.289 0.875 0.625 CB 1.000 K: 7 2.994 1.847 0.381 0.247 0.667 0.500 CB 0.962 L: 6 7.393 1.992 0.174 0.543 1.000 0.400 N 1.355 6 residues pruned to eliminate duplicates M: 7 2.588 1.335 0.350 0.296 0.833 0.500 O 0.884 N: 6 2.668 1.420 0.166 0.302 0.800 0.400 CB 1.123 O: 6 3.467 1.820 0.579 0.105 0.600 0.200 CB 1.488 P: 8 4.620 1.818 0.316 0.264 0.857 0.286 CB 1.114 7 residues pruned to eliminate duplicates 6 1.660 1.496 -0.032 0.486 0.600 0.600 N 0.867 ? Q: 10 17.931 2.265 0.663 0.745 0.889 0.667 CB 1.434 R: 6 2.439 1.244 0.033 0.495 0.800 0.400 CB 1.067 6 1.972 1.255 0.294 0.262 0.800 0.200 N 0.891 ? 6 1.776 1.287 0.017 0.504 0.600 0.400 O 1.008 ? S: 6 4.366 1.901 -0.219 0.467 0.800 0.400 CB 1.699 T: 6 3.951 1.396 0.410 0.286 1.000 0.400 O 1.143 Using tripeptides from previous cycle as seeds U: 8 3.198 1.448 0.086 0.503 0.714 0.286 CB 1.073 8 residues pruned to eliminate duplicates V: 13 7.327 1.831 0.194 0.387 0.917 0.250 CB 1.190 7 residues pruned to eliminate duplicates W: 6 3.441 1.766 -0.097 0.419 0.800 0.600 N 1.313 6 residues pruned to eliminate duplicates 6 1.958 2.048 -0.247 0.455 0.800 0.800 CB 0.743 ? X: 10 5.992 1.613 0.524 0.504 0.778 0.556 CB 1.040 Y: 6 6.528 1.938 0.245 0.663 0.800 0.400 N 1.300 6 residues pruned to eliminate duplicates Z: 9 5.669 1.795 -0.075 0.527 1.000 0.625 CB 1.175 9 residues pruned to eliminate duplicates Z: 7 9.961 1.977 0.474 0.696 1.000 0.500 CB 1.167 9 residues pruned to eliminate duplicates Z: 11 20.256 2.211 0.552 0.774 0.900 0.600 CB 1.628 11 residues pruned to eliminate duplicates Z: 12 16.092 2.141 0.318 0.740 0.909 0.636 CB 1.524 12 residues pruned to eliminate duplicates Z: 13 11.256 2.096 0.253 0.620 0.833 0.583 CB 1.326 13 residues pruned to eliminate duplicates Z: 11 16.608 2.281 0.307 0.707 0.900 0.700 CB 1.622 11 residues pruned to eliminate duplicates Z: 13 13.936 2.111 0.364 0.590 0.917 0.500 CB 1.399 13 residues pruned to eliminate duplicates Z: 10 21.596 2.385 0.397 0.819 1.000 0.556 CB 1.638 10 residues pruned to eliminate duplicates Z: 9 6.453 2.175 0.075 0.484 0.625 0.250 N 1.586 9 residues pruned to eliminate duplicates Z: 7 6.678 2.312 -0.078 0.559 0.833 0.500 CB 1.449 7 residues pruned to eliminate duplicates Z: 9 4.499 1.665 0.440 0.189 1.000 0.250 CB 0.963 8 residues pruned to eliminate duplicates Z: 6 9.393 2.258 0.418 0.584 0.800 0.800 CB 1.514 Z: 9 11.869 2.120 0.504 0.845 1.000 0.750 CB 0.979 6 residues pruned to eliminate duplicates Z: 9 9.332 2.077 0.174 0.742 0.875 0.875 CB 1.245 10 residues pruned to eliminate duplicates Z: 9 13.274 2.114 0.385 0.792 0.875 0.750 CB 1.419 9 residues pruned to eliminate duplicates Z: 9 5.506 2.004 0.361 0.472 0.625 0.250 CB 1.175 8 residues pruned to eliminate duplicates Z: 10 11.537 1.944 0.412 0.777 1.000 0.667 CB 1.097 9 residues pruned to eliminate duplicates 65 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 9 E: 8 F: 10 G: 10 H: 10 CC for partial structure against native data = 10.88 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.536, Connect. = 0.566 for dens.mod. cycle 1 = 0.300, Contrast = 0.609, Connect. = 0.604 for dens.mod. cycle 2 = 0.300, Contrast = 0.617, Connect. = 0.637 for dens.mod. cycle 3 = 0.300, Contrast = 0.596, Connect. = 0.647 for dens.mod. cycle 4 = 0.300, Contrast = 0.584, Connect. = 0.655 for dens.mod. cycle 5 = 0.300, Contrast = 0.577, Connect. = 0.661 for dens.mod. cycle 6 = 0.300, Contrast = 0.572, Connect. = 0.666 for dens.mod. cycle 7 = 0.300, Contrast = 0.567, Connect. = 0.670 for dens.mod. cycle 8 = 0.300, Contrast = 0.563, Connect. = 0.673 for dens.mod. cycle 9 = 0.300, Contrast = 0.559, Connect. = 0.675 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1549 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 183 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 7.386 1.868 0.132 0.641 1.000 0.800 O 1.369 B: 8 9.890 2.085 0.330 0.768 0.857 0.714 N 1.240 C: 11 6.321 1.949 0.022 0.682 0.900 0.800 CB 0.943 D: 10 7.812 1.852 0.154 0.823 0.889 0.667 CB 1.036 10 residues pruned to eliminate duplicates E: 6 5.926 1.820 0.145 0.599 0.800 0.800 CA 1.447 F: 6 3.458 1.712 -0.294 0.802 0.800 0.800 O 1.228 6 residues pruned to eliminate duplicates G: 10 13.434 1.950 0.063 0.904 1.000 0.889 N 1.538 11 residues pruned to eliminate duplicates H: 7 7.704 1.590 0.637 0.827 1.000 1.000 O 0.910 I: 6 2.232 1.722 -0.029 0.379 1.000 0.600 CB 0.680 J: 6 6.394 1.852 0.540 0.777 0.800 0.400 CB 0.982 K: 8 4.124 1.679 0.318 0.345 1.000 0.714 CB 0.833 L: 8 5.082 1.918 0.182 0.611 0.714 0.429 CB 1.068 8 residues pruned to eliminate duplicates M: 8 6.843 1.946 0.405 0.454 0.714 0.714 CB 1.388 N: 6 2.482 1.260 0.413 0.300 0.800 0.600 C 0.975 O: 7 3.819 1.656 0.683 0.398 0.500 0.333 N 1.247 P: 8 4.323 1.834 0.833 0.325 0.571 0.571 N 1.032 Using tripeptides from previous cycle as seeds Q: 7 3.877 1.692 0.060 0.342 0.833 0.500 CB 1.257 8 residues pruned to eliminate duplicates R: 7 6.475 1.891 0.305 0.667 0.833 0.833 CB 1.102 6 residues pruned to eliminate duplicates S: 6 6.282 2.009 0.162 0.721 0.800 0.600 CB 1.233 6 residues pruned to eliminate duplicates T: 9 5.380 1.823 0.220 0.533 0.750 0.625 CB 1.104 9 residues pruned to eliminate duplicates U: 7 5.636 1.797 0.071 0.735 0.833 0.667 N 1.161 7 residues pruned to eliminate duplicates V: 6 10.381 2.140 0.674 0.667 0.800 0.200 N 1.388 5 residues pruned to eliminate duplicates W: 11 11.917 2.135 0.213 0.667 0.800 0.500 CB 1.559 11 residues pruned to eliminate duplicates X: 11 11.998 2.191 0.215 0.737 0.800 0.700 CB 1.442 11 residues pruned to eliminate duplicates Y: 11 12.759 2.231 0.350 0.569 0.800 0.600 CB 1.567 11 residues pruned to eliminate duplicates Z: 11 17.352 2.213 0.564 0.805 0.800 0.600 CB 1.518 11 residues pruned to eliminate duplicates Z: 12 14.250 2.044 0.536 0.697 0.818 0.364 CB 1.397 12 residues pruned to eliminate duplicates Z: 9 2.062 1.485 0.558 0.326 0.625 0.125 CB 0.610 9 residues pruned to eliminate duplicates Z: 10 4.179 2.021 0.033 0.413 0.778 0.444 CB 0.940 10 residues pruned to eliminate duplicates Z: 10 3.949 1.659 0.349 0.292 0.667 0.222 CB 1.114 9 residues pruned to eliminate duplicates Z: 10 14.595 2.042 0.467 0.817 1.000 0.778 CB 1.233 Z: 8 8.078 2.073 0.632 0.825 0.857 0.571 CB 0.795 8 residues pruned to eliminate duplicates Z: 6 10.612 2.257 0.391 0.632 1.000 0.800 N 1.336 7 residues pruned to eliminate duplicates Z: 9 13.375 2.054 0.611 0.712 0.875 0.625 CB 1.347 9 residues pruned to eliminate duplicates Z: 6 6.537 1.946 0.805 0.431 0.800 0.000 CB 1.117 6 residues pruned to eliminate duplicates 42 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 11 D: 9 E: 9 CC for partial structure against native data = 7.43 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.566, Connect. = 0.561 for dens.mod. cycle 1 = 0.300, Contrast = 0.641, Connect. = 0.612 for dens.mod. cycle 2 = 0.300, Contrast = 0.639, Connect. = 0.642 for dens.mod. cycle 3 = 0.300, Contrast = 0.618, Connect. = 0.653 for dens.mod. cycle 4 = 0.300, Contrast = 0.602, Connect. = 0.658 for dens.mod. cycle 5 = 0.300, Contrast = 0.590, Connect. = 0.664 for dens.mod. cycle 6 = 0.300, Contrast = 0.580, Connect. = 0.668 for dens.mod. cycle 7 = 0.300, Contrast = 0.573, Connect. = 0.671 for dens.mod. cycle 8 = 0.300, Contrast = 0.567, Connect. = 0.674 for dens.mod. cycle 9 = 0.300, Contrast = 0.563, Connect. = 0.676 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1548 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 193 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 15.324 2.156 0.426 0.762 0.900 0.600 CB 1.388 B: 11 10.848 2.078 0.142 0.816 0.800 0.800 O 1.373 11 residues pruned to eliminate duplicates C: 6 4.753 1.794 -0.168 0.845 1.000 0.800 CB 1.059 D: 11 8.074 2.073 -0.095 0.702 0.900 0.700 CB 1.258 E: 8 8.307 1.776 0.248 0.797 1.000 0.857 N 1.093 F: 6 6.582 2.106 0.356 0.296 1.000 0.400 CB 1.294 G: 6 6.635 2.065 -0.079 0.809 1.000 0.600 CB 1.192 6 residues pruned to eliminate duplicates H: 8 3.829 1.812 0.006 0.363 0.857 0.857 CB 1.074 6 1.837 1.046 0.632 0.566 0.600 0.400 N 0.752 ? I: 7 7.848 1.953 0.373 0.657 0.833 0.500 CB 1.240 J: 8 4.848 1.491 0.371 0.482 0.857 0.429 CB 1.066 K: 6 2.377 1.386 0.436 0.281 0.800 0.600 CB 0.854 L: 12 9.362 1.993 -0.136 0.803 0.909 0.636 CB 1.384 12 residues pruned to eliminate duplicates M: 10 3.205 1.699 -0.171 0.357 0.778 0.444 CB 1.137 N: 6 2.509 1.156 0.037 0.703 1.000 0.800 CB 0.778 O: 8 7.281 1.757 0.953 0.512 0.857 0.571 N 0.924 Using tripeptides from previous cycle as seeds P: 7 5.098 1.971 -0.075 0.405 0.833 0.667 N 1.513 6 residues pruned to eliminate duplicates Q: 6 10.707 2.090 0.256 0.868 1.000 1.000 N 1.334 6 residues pruned to eliminate duplicates R: 9 7.371 1.860 0.071 0.783 0.875 0.625 CB 1.165 7 residues pruned to eliminate duplicates S: 6 5.831 1.893 0.185 0.847 1.000 0.800 CB 0.863 6 residues pruned to eliminate duplicates T: 7 6.006 1.989 0.207 0.544 0.833 0.500 N 1.173 7 residues pruned to eliminate duplicates U: 8 6.213 2.167 0.253 0.548 0.714 0.429 N 1.156 8 residues pruned to eliminate duplicates V: 7 7.507 2.014 0.112 0.538 1.000 0.333 N 1.319 7 residues pruned to eliminate duplicates W: 11 9.579 2.255 -0.133 0.750 0.900 0.800 CB 1.378 11 residues pruned to eliminate duplicates X: 11 15.203 2.272 0.306 0.632 0.900 0.700 CB 1.590 11 residues pruned to eliminate duplicates Y: 11 9.371 2.218 0.168 0.558 0.800 0.500 CB 1.352 11 residues pruned to eliminate duplicates Z: 8 7.878 2.124 0.248 0.664 0.714 0.571 O 1.351 8 residues pruned to eliminate duplicates Z: 10 7.314 2.036 0.399 0.387 0.778 0.444 CB 1.241 10 residues pruned to eliminate duplicates Z: 7 5.797 2.178 0.115 0.565 0.667 0.667 CB 1.374 7 residues pruned to eliminate duplicates Z: 6 6.414 2.125 0.275 0.579 0.600 0.600 CB 1.635 6 residues pruned to eliminate duplicates Z: 6 2.824 1.566 0.107 0.394 1.000 0.600 CB 0.815 Z: 8 15.133 1.950 0.826 0.808 1.000 0.571 CB 1.228 Z: 8 6.109 1.819 0.337 0.702 0.714 0.714 CB 1.106 7 residues pruned to eliminate duplicates Z: 11 13.664 1.824 0.477 0.781 1.000 0.800 CB 1.252 9 residues pruned to eliminate duplicates Z: 9 9.987 1.928 0.391 0.785 0.750 0.750 CB 1.367 9 residues pruned to eliminate duplicates Z: 11 7.601 1.792 0.697 0.481 0.800 0.600 CB 1.007 11 residues pruned to eliminate duplicates Z: 6 8.729 1.845 0.684 0.577 1.000 0.200 CA 1.167 6 residues pruned to eliminate duplicates Z: 11 6.063 1.646 0.636 0.515 0.800 0.300 CB 0.876 11 residues pruned to eliminate duplicates 45 residues left after pruning, divided into chains as follows: A: 8 B: 11 C: 9 D: 6 E: 11 CC for partial structure against native data = 8.02 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.561, Connect. = 0.563 for dens.mod. cycle 1 = 0.300, Contrast = 0.639, Connect. = 0.614 for dens.mod. cycle 2 = 0.300, Contrast = 0.639, Connect. = 0.644 for dens.mod. cycle 3 = 0.300, Contrast = 0.619, Connect. = 0.655 for dens.mod. cycle 4 = 0.300, Contrast = 0.604, Connect. = 0.662 for dens.mod. cycle 5 = 0.300, Contrast = 0.595, Connect. = 0.667 for dens.mod. cycle 6 = 0.300, Contrast = 0.587, Connect. = 0.671 for dens.mod. cycle 7 = 0.300, Contrast = 0.579, Connect. = 0.674 for dens.mod. cycle 8 = 0.300, Contrast = 0.572, Connect. = 0.676 for dens.mod. cycle 9 = 0.300, Contrast = 0.567, Connect. = 0.678 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1529 peaks > 0.5 sigma used to seed fragment search Space for about 614 unique residues taking solvent into account 174 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 9.248 1.839 0.452 0.842 0.833 0.667 CB 1.264 B: 10 8.284 1.628 0.162 0.889 1.000 0.889 CB 1.052 C: 6 5.489 2.122 -0.116 0.805 0.800 0.600 N 1.253 6 residues pruned to eliminate duplicates D: 6 4.230 1.794 0.884 0.296 0.600 0.600 N 1.172 E: 12 5.330 1.921 -0.055 0.790 0.909 0.909 CB 0.755 F: 11 9.919 2.019 0.478 0.786 0.800 0.700 CB 1.022 G: 6 3.952 1.824 -0.011 0.767 0.800 0.800 CB 0.968 H: 7 2.803 1.716 -0.044 0.804 0.833 0.667 CB 0.642 6 residues pruned to eliminate duplicates I: 7 5.035 1.861 0.813 0.354 0.667 0.500 CA 1.070 J: 7 8.006 1.971 0.158 0.599 1.000 0.500 CB 1.303 7 residues pruned to eliminate duplicates K: 8 3.829 1.562 0.212 0.410 0.714 0.571 N 1.176 L: 8 5.812 1.654 0.438 0.770 0.857 0.571 CB 0.848 8 residues pruned to eliminate duplicates M: 8 4.554 1.874 -0.174 0.697 0.857 0.571 CB 1.085 8 residues pruned to eliminate duplicates N: 7 5.093 1.659 0.585 0.364 0.833 0.500 CB 1.098 O: 7 2.892 1.363 0.494 0.261 0.667 0.333 O 1.142 P: 9 2.324 1.585 0.636 0.184 0.625 0.250 N 0.741 Q: 7 5.177 2.052 0.084 0.402 0.667 0.500 N 1.582 R: 6 3.095 1.302 0.273 0.822 1.000 0.800 CB 0.631 S: 6 4.804 1.757 0.312 0.398 0.800 0.200 CB 1.298 Using tripeptides from previous cycle as seeds T: 7 4.655 1.495 0.370 0.412 0.833 0.333 CB 1.221 U: 10 9.018 2.052 0.192 0.694 0.667 0.333 CB 1.544 16 residues pruned to eliminate duplicates V: 11 17.839 2.210 0.235 0.862 1.000 0.800 CB 1.518 11 residues pruned to eliminate duplicates W: 12 14.850 2.121 0.346 0.767 0.818 0.455 N 1.512 12 residues pruned to eliminate duplicates X: 11 10.246 2.215 0.361 0.611 0.700 0.500 CB 1.382 11 residues pruned to eliminate duplicates Y: 7 3.667 1.898 0.170 0.563 0.500 0.500 O 1.269 7 residues pruned to eliminate duplicates Z: 6 2.999 1.974 0.192 0.294 0.600 0.400 CB 1.196 6 residues pruned to eliminate duplicates Z: 6 6.533 2.241 0.007 0.488 0.800 0.800 N 1.638 7 residues pruned to eliminate duplicates Z: 9 6.699 1.943 -0.131 0.877 1.000 1.000 CB 1.019 8 residues pruned to eliminate duplicates Z: 8 8.556 1.929 0.092 0.853 1.000 0.857 CB 1.135 8 residues pruned to eliminate duplicates Z: 9 7.182 1.997 -0.085 0.853 1.000 0.875 CB 1.027 9 residues pruned to eliminate duplicates Z: 7 6.325 2.043 -0.154 0.843 1.000 0.833 CB 1.112 7 residues pruned to eliminate duplicates Z: 8 4.593 1.580 0.131 0.524 1.000 0.571 CB 0.949 Z: 8 6.974 1.699 0.492 0.797 1.000 0.714 CB 0.802 Z: 9 8.894 1.931 0.295 0.849 0.875 0.750 CB 1.066 7 residues pruned to eliminate duplicates Z: 8 11.781 2.052 0.388 0.831 0.857 0.714 CB 1.370 8 residues pruned to eliminate duplicates Z: 10 7.969 1.985 0.168 0.806 0.778 0.556 CB 1.128 10 residues pruned to eliminate duplicates Z: 7 4.500 1.931 0.257 0.529 0.833 0.500 CB 0.883 5 residues pruned to eliminate duplicates Z: 8 14.467 2.071 0.577 0.778 1.000 0.714 CA 1.309 9 residues pruned to eliminate duplicates Z: 9 15.405 2.077 0.432 0.810 1.000 0.625 CB 1.398 11 residues pruned to eliminate duplicates 52 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 12 D: 10 E: 8 F: 9 CC for partial structure against native data = 8.33 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.541, Connect. = 0.559 for dens.mod. cycle 1 = 0.301, Contrast = 0.619, Connect. = 0.608 for dens.mod. cycle 2 = 0.302, Contrast = 0.626, Connect. = 0.646 for dens.mod. cycle 3 = 0.302, Contrast = 0.608, Connect. = 0.656 for dens.mod. cycle 4 = 0.302, Contrast = 0.595, Connect. = 0.664 for dens.mod. cycle 5 = 0.302, Contrast = 0.585, Connect. = 0.669 for dens.mod. cycle 6 = 0.302, Contrast = 0.577, Connect. = 0.673 for dens.mod. cycle 7 = 0.302, Contrast = 0.571, Connect. = 0.676 for dens.mod. cycle 8 = 0.302, Contrast = 0.566, Connect. = 0.679 for dens.mod. cycle 9 = 0.302, Contrast = 0.564, Connect. = 0.680 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 6.12 - 4.84 - 4.22 - 3.82 - 3.55 - 3.33 - 3.16 - 3.02 - 2.91 - 2.81 0.603 0.617 0.651 0.610 0.664 0.714 0.705 0.656 0.630 0.603 0.766 0.776 0.798 0.758 0.833 0.891 0.893 0.867 0.831 0.801 N 1427 1420 1420 1461 1393 1474 1443 1448 1335 1399 Estimated mean FOM = 0.646 Pseudo-free CC = 66.89 % Best trace (cycle 1 with CC 12.88%) was saved as ./1vk3-2.8-parrot-noncs/1vk3-2.8-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.1 - Setup, data input and phasing 9.5 - FFTs and peak-searches 28.6 - Sphere of influence 1.1 - Rest of density modification 0.0 - Alpha-helix search 2419.0 - Tripeptide search 2606.3 - Chain tracing 0.0 - NCS analysis 15.3 - B-value refinement for trace 0.3 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 00:13:11 Total time: 5080.35 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 85.12 Used memory is bytes: 3851904