null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 16:06:33 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: ./2ppv-2.5-parrot-hancs/2ppv-2.5-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2ppv-2.5-parrot-hancs/2ppv-2.5-parrot-hancs.ins Phases from ./2ppv-2.5-parrot-hancs/2ppv-2.5-parrot-hancs.phi Native data from ./2ppv-2.5-parrot-hancs/2ppv-2.5-parrot-hancs.hkl Listing output to ./2ppv-2.5-parrot-hancs/2ppv-2.5-parrot-hancs.lst Phases output to ./2ppv-2.5-parrot-hancs/2ppv-2.5-parrot-hancs.phs Poly-Ala trace output to ./2ppv-2.5-parrot-hancs/2ppv-2.5-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: C 2 2 21 Allowed origin shift code: 5 17637 Reflections read from file ./2ppv-2.5-parrot-hancs/2ppv-2.5-parrot-hancs.phi 17637 Reflections read from file ./2ppv-2.5-parrot-hancs/2ppv-2.5-parrot-hancs.hkl 17637 Unique data, highest resolution = 2.504 Angstroms Anisotropic scaling: intensities multiplied by 0.000346h^2 -0.000132k^2 -0.000521l^2 +0.000000kl +0.000000hl +0.000000hk 261 Reflections with d > 2.704 and 0 in range 2.704 > d > 2.504 added Density sharpening factor set to 0.00 Fourier grid = 256 x 256 x 18 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|> = 0.580 ** -f missing ?? ** = 0.300, Contrast = 0.672, Connect. = 0.792 for dens.mod. cycle 1 = 0.300, Contrast = 0.722, Connect. = 0.790 for dens.mod. cycle 2 = 0.300, Contrast = 0.836, Connect. = 0.804 for dens.mod. cycle 3 = 0.300, Contrast = 0.849, Connect. = 0.806 for dens.mod. cycle 4 = 0.300, Contrast = 0.854, Connect. = 0.808 for dens.mod. cycle 5 = 0.300, Contrast = 0.858, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.860, Connect. = 0.810 for dens.mod. cycle 7 = 0.300, Contrast = 0.863, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.864, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.865, Connect. = 0.811 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1108 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 319 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 23.872 1.807 1.044 0.883 1.000 0.833 CB 1.349 B: 17 17.249 1.816 0.772 0.823 0.812 0.500 CB 1.246 C: 11 18.951 1.872 0.975 0.899 0.900 0.700 CB 1.287 D: 12 26.240 1.942 0.993 0.899 1.000 0.727 CB 1.461 12 residues pruned to eliminate duplicates E: 8 9.368 1.833 0.900 0.812 0.714 0.571 CB 1.085 F: 12 21.556 1.894 0.889 0.837 1.000 0.273 CB 1.359 12 residues pruned to eliminate duplicates G: 7 12.823 1.993 0.675 0.797 0.833 0.667 N 1.451 H: 8 4.497 1.672 0.227 0.400 0.714 0.286 O 1.289 I: 8 9.984 1.775 0.384 0.863 1.000 0.857 CB 1.127 7 residues pruned to eliminate duplicates J: 10 12.516 1.825 0.934 0.402 0.889 0.556 CB 1.474 K: 6 2.022 1.587 0.116 0.576 0.600 0.400 CB 0.790 L: 8 8.253 1.933 0.361 0.758 0.857 0.714 CB 1.100 M: 13 9.797 1.634 0.756 0.694 0.750 0.417 CB 1.101 N: 12 17.979 1.776 0.950 0.738 0.909 0.636 CB 1.391 12 residues pruned to eliminate duplicates O: 11 7.082 1.822 0.409 0.476 0.800 0.500 CB 1.117 P: 8 13.310 1.853 0.768 0.888 1.000 0.857 CB 1.106 8 residues pruned to eliminate duplicates Q: 15 11.809 1.850 0.613 0.491 0.857 0.500 CB 1.246 10 residues pruned to eliminate duplicates R: 8 17.169 1.838 0.795 0.900 1.000 0.714 CB 1.405 8 residues pruned to eliminate duplicates S: 7 7.824 1.725 0.464 0.752 0.833 0.833 CB 1.212 7 residues pruned to eliminate duplicates T: 10 11.257 1.748 0.484 0.708 0.889 0.444 CB 1.348 U: 7 6.149 1.658 0.549 0.860 0.833 0.667 CB 0.862 V: 6 7.534 1.728 0.678 0.673 0.800 0.800 N 1.238 W: 12 22.319 1.881 0.705 0.906 1.000 0.909 CB 1.492 12 residues pruned to eliminate duplicates X: 8 5.320 1.878 0.284 0.343 0.714 0.714 CB 1.383 8 residues pruned to eliminate duplicates Y: 9 8.330 1.760 0.923 0.855 0.750 0.375 CB 0.856 9 residues pruned to eliminate duplicates Z: 20 14.261 1.716 0.633 0.533 0.842 0.474 CB 1.342 16 residues pruned to eliminate duplicates Z: 9 12.827 1.612 1.017 0.777 0.875 0.375 N 1.249 6 residues pruned to eliminate duplicates Z: 20 13.293 1.766 0.836 0.471 0.737 0.526 CB 1.314 19 residues pruned to eliminate duplicates Z: 9 8.352 1.650 0.722 0.764 0.875 0.500 CB 0.940 Z: 7 12.488 1.922 1.169 0.824 1.000 0.833 CB 0.924 7 residues pruned to eliminate duplicates Z: 9 4.499 1.520 0.390 0.582 0.625 0.375 O 1.113 9 residues pruned to eliminate duplicates Z: 14 15.249 1.801 0.759 0.856 0.923 0.538 CB 1.066 14 residues pruned to eliminate duplicates Z: 7 5.836 1.740 0.574 0.552 0.667 0.667 O 1.240 Z: 12 8.185 1.922 0.180 0.544 0.909 0.636 CB 1.146 7 residues pruned to eliminate duplicates Z: 10 10.074 1.880 0.509 0.789 0.778 0.667 CB 1.180 10 residues pruned to eliminate duplicates Z: 12 13.218 1.628 0.736 0.859 0.909 0.636 CB 1.142 Z: 7 5.742 1.556 0.650 0.560 0.833 0.667 O 1.034 Z: 9 8.336 1.542 0.799 0.718 1.000 0.750 CB 0.872 9 residues pruned to eliminate duplicates Z: 10 5.420 1.730 0.555 0.590 0.667 0.333 CB 0.925 10 residues pruned to eliminate duplicates Z: 15 16.085 1.611 0.855 0.766 0.929 0.643 CB 1.224 12 residues pruned to eliminate duplicates Z: 30 22.051 1.862 0.798 0.618 0.931 0.621 CB 1.175 23 residues pruned to eliminate duplicates Z: 7 4.993 1.672 0.277 0.559 0.833 0.667 CB 1.082 7 residues pruned to eliminate duplicates Z: 10 20.160 1.726 0.890 0.919 1.000 0.889 CB 1.451 10 residues pruned to eliminate duplicates Z: 16 15.577 1.790 0.631 0.778 0.933 0.533 CB 1.155 16 residues pruned to eliminate duplicates Z: 12 11.745 1.865 0.663 0.757 0.818 0.455 CB 1.111 7 residues pruned to eliminate duplicates Z: 12 5.675 1.588 0.657 0.416 0.636 0.545 N 1.115 Z: 20 15.238 1.761 0.783 0.635 0.789 0.579 CB 1.243 12 residues pruned to eliminate duplicates Z: 8 6.416 1.731 0.606 0.817 1.000 0.571 CB 0.662 Z: 6 2.404 1.491 0.384 0.505 0.600 0.600 O 0.864 Z: 8 14.522 1.695 0.963 0.813 1.000 0.571 CB 1.257 8 residues pruned to eliminate duplicates Z: 12 8.290 1.748 0.732 0.257 0.909 0.545 CB 1.199 12 residues pruned to eliminate duplicates Z: 11 8.001 1.742 0.609 0.358 0.800 0.500 CB 1.316 Z: 11 19.232 1.896 0.956 0.885 1.000 0.700 CB 1.183 11 residues pruned to eliminate duplicates Z: 11 4.663 1.673 0.448 0.440 0.600 0.300 CB 1.079 10 residues pruned to eliminate duplicates 6 1.496 1.459 0.127 0.520 0.800 0.400 CB 0.499 ? Z: 10 14.043 1.829 1.015 0.458 0.889 0.667 CB 1.492 10 residues pruned to eliminate duplicates Z: 7 6.961 1.615 0.493 0.672 0.833 0.667 N 1.207 7 residues pruned to eliminate duplicates Z: 10 22.078 1.870 1.153 0.888 1.000 0.778 CB 1.317 10 residues pruned to eliminate duplicates Z: 6 5.867 1.468 0.766 0.595 0.800 0.600 CB 1.155 Z: 18 8.828 1.730 0.469 0.421 0.765 0.235 CB 1.197 18 residues pruned to eliminate duplicates Z: 6 4.364 1.762 0.529 0.465 0.600 0.400 CB 1.251 Z: 12 4.514 1.542 0.490 0.347 0.727 0.364 N 0.961 12 residues pruned to eliminate duplicates Z: 11 11.978 1.702 0.650 0.852 1.000 0.600 CB 0.998 14 residues pruned to eliminate duplicates Z: 8 6.048 1.439 0.825 0.352 0.857 0.571 N 1.192 Z: 6 8.674 1.842 0.708 0.691 1.000 0.600 CB 1.036 7 residues pruned to eliminate duplicates Z: 9 5.880 1.734 0.440 0.291 0.750 0.250 CB 1.404 Z: 10 2.617 1.640 0.307 0.331 0.444 0.222 N 1.102 9 residues pruned to eliminate duplicates Z: 7 2.678 1.522 0.320 0.607 0.500 0.500 CB 0.983 6 residues pruned to eliminate duplicates Z: 31 16.464 1.823 0.712 0.434 0.767 0.500 CB 1.346 42 residues pruned to eliminate duplicates Z: 7 3.190 1.704 0.386 0.441 0.500 0.333 N 1.172 7 residues pruned to eliminate duplicates Z: 12 7.119 1.790 0.461 0.488 0.727 0.545 CB 1.142 12 residues pruned to eliminate duplicates Z: 9 5.338 1.729 0.420 0.262 0.750 0.625 O 1.346 7 residues pruned to eliminate duplicates Z: 8 9.417 1.517 0.583 0.766 1.000 0.571 O 1.171 8 residues pruned to eliminate duplicates Z: 6 2.395 1.578 0.118 0.323 0.600 0.400 CB 1.230 Z: 16 14.756 1.624 0.757 0.809 0.933 0.600 CB 1.092 Z: 7 6.184 1.508 1.087 0.753 0.667 0.333 CB 0.960 Z: 6 12.679 1.670 1.004 0.781 1.000 0.800 N 1.323 7 residues pruned to eliminate duplicates Z: 7 6.148 1.613 0.280 0.438 1.000 0.500 O 1.296 Z: 6 4.262 1.588 0.597 0.641 0.800 0.800 CB 0.823 Z: 7 6.250 1.622 0.389 0.639 0.833 0.667 N 1.192 Z: 12 23.043 1.933 1.124 0.802 1.000 0.545 CB 1.300 12 residues pruned to eliminate duplicates Z: 9 8.927 1.750 0.322 0.607 1.000 0.750 CB 1.233 12 residues pruned to eliminate duplicates Z: 8 11.174 1.826 0.576 0.877 1.000 0.714 CB 1.066 8 residues pruned to eliminate duplicates Z: 7 8.152 1.636 0.979 0.724 0.833 0.667 CB 1.008 Z: 8 5.785 1.616 0.531 0.471 0.714 0.286 N 1.274 Z: 10 12.695 1.722 0.778 0.682 0.889 0.556 O 1.316 10 residues pruned to eliminate duplicates Z: 11 9.436 1.638 0.441 0.712 0.900 0.600 CB 1.159 9 residues pruned to eliminate duplicates Z: 7 13.434 1.830 0.744 0.813 1.000 0.667 CB 1.309 7 residues pruned to eliminate duplicates Z: 7 2.563 1.515 0.761 0.240 0.500 0.500 CB 1.059 Z: 10 5.627 1.497 0.536 0.638 0.667 0.222 CB 1.076 10 residues pruned to eliminate duplicates Z: 8 8.078 1.585 0.647 0.614 0.857 0.571 CB 1.225 12 residues pruned to eliminate duplicates Z: 6 3.835 1.431 0.609 0.304 0.800 0.800 N 1.159 Z: 7 9.550 1.515 0.891 0.853 0.833 0.500 O 1.207 4 residues pruned to eliminate duplicates Z: 6 2.443 1.301 0.131 0.399 0.800 0.600 CB 1.032 Z: 6 5.899 1.740 0.553 0.744 1.000 0.600 CB 0.785 6 residues pruned to eliminate duplicates Z: 8 8.715 1.865 0.467 0.680 0.857 0.571 CB 1.190 7 residues pruned to eliminate duplicates Z: 9 2.941 1.504 0.296 0.464 0.625 0.500 CB 0.886 Z: 11 18.314 1.887 1.001 0.846 0.900 0.600 CB 1.266 11 residues pruned to eliminate duplicates Z: 17 14.890 1.729 0.567 0.504 0.938 0.500 CB 1.461 16 residues pruned to eliminate duplicates Z: 27 14.306 1.804 0.645 0.482 0.846 0.577 CB 1.138 30 residues pruned to eliminate duplicates Z: 10 7.480 1.628 0.625 0.552 0.667 0.556 O 1.344 10 residues pruned to eliminate duplicates 6 1.865 1.242 0.556 0.331 1.000 0.800 CB 0.520 ? Z: 11 6.604 1.580 0.570 0.319 1.000 0.600 CB 1.028 7 residues pruned to eliminate duplicates Z: 10 5.820 1.480 0.563 0.399 0.889 0.333 CB 1.050 Z: 8 3.620 1.542 0.348 0.370 0.714 0.286 N 1.059 Z: 10 8.476 1.627 0.820 0.539 0.778 0.667 CB 1.181 10 residues pruned to eliminate duplicates Z: 6 2.220 1.713 -0.334 0.267 0.800 0.200 CB 1.419 6 residues pruned to eliminate duplicates Z: 9 4.739 1.574 0.321 0.340 0.750 0.500 CB 1.279 Z: 10 4.919 1.570 0.375 0.507 0.778 0.556 CB 0.970 10 residues pruned to eliminate duplicates Z: 9 3.607 1.803 0.394 0.167 0.625 0.250 CB 1.217 Z: 12 11.668 1.716 0.560 0.629 0.909 0.727 CB 1.281 12 residues pruned to eliminate duplicates 6 1.749 1.690 0.394 0.448 0.400 0.400 CB 0.876 ? Z: 9 3.311 1.356 0.222 0.382 0.875 0.500 CB 0.916 Z: 12 10.682 1.503 1.014 0.667 0.818 0.455 CB 1.115 8 residues pruned to eliminate duplicates Z: 9 3.899 1.553 0.698 0.363 0.625 0.125 CB 0.969 Z: 9 2.250 1.509 0.108 0.299 0.750 0.375 CB 0.794 Z: 6 3.884 1.431 0.328 0.424 0.800 0.600 CB 1.236 Z: 10 8.385 1.715 0.832 0.344 0.778 0.333 CB 1.355 10 residues pruned to eliminate duplicates Z: 7 5.597 1.756 0.883 0.721 0.833 0.667 CB 0.679 Z: 8 6.765 1.475 0.360 0.805 1.000 0.571 N 0.977 7 residues pruned to eliminate duplicates Z: 8 2.532 1.779 0.170 0.136 0.857 0.286 CB 0.844 8 residues pruned to eliminate duplicates 6 1.582 1.389 0.505 0.293 0.800 0.400 CB 0.533 ? Z: 11 12.479 1.880 0.596 0.818 0.800 0.700 CB 1.247 11 residues pruned to eliminate duplicates Z: 13 7.984 1.565 0.999 0.406 0.833 0.500 CB 0.976 12 residues pruned to eliminate duplicates Z: 6 2.888 1.633 0.043 0.402 0.800 0.400 CB 1.051 Z: 12 4.078 1.557 0.393 0.360 0.636 0.273 CB 1.036 Z: 16 9.223 1.740 0.615 0.390 0.867 0.533 CB 1.099 15 residues pruned to eliminate duplicates Z: 24 8.435 1.582 0.320 0.422 0.870 0.522 CB 1.051 24 residues pruned to eliminate duplicates Z: 6 6.134 1.711 0.639 0.621 0.800 0.800 CB 1.090 5 residues pruned to eliminate duplicates Z: 8 6.142 1.596 0.430 0.428 0.857 0.571 CB 1.280 6 residues pruned to eliminate duplicates Z: 10 2.283 1.661 0.057 0.165 0.667 0.333 CB 0.978 Z: 9 5.097 1.393 0.442 0.402 0.875 0.625 N 1.137 Z: 7 4.489 1.717 0.664 0.363 0.667 0.667 CB 1.115 Z: 10 9.586 1.733 0.583 0.593 0.778 0.444 N 1.369 10 residues pruned to eliminate duplicates Z: 6 2.105 1.176 0.698 0.533 0.600 0.600 CA 0.761 Z: 6 2.117 1.310 0.041 0.361 0.800 0.600 CB 1.008 Z: 6 3.904 1.432 0.749 0.762 0.800 0.800 CB 0.690 6 residues pruned to eliminate duplicates Z: 6 3.514 1.563 0.055 0.403 0.800 0.600 N 1.319 6 residues pruned to eliminate duplicates Z: 6 4.482 1.631 0.108 0.466 1.000 0.800 CB 1.148 Z: 11 10.727 1.757 0.747 0.555 0.800 0.400 CB 1.309 11 residues pruned to eliminate duplicates Z: 7 2.781 1.601 0.259 0.312 0.500 0.500 N 1.387 7 residues pruned to eliminate duplicates Z: 7 2.591 1.357 0.579 0.346 0.667 0.333 O 0.876 7 residues pruned to eliminate duplicates Z: 10 3.232 1.517 0.334 0.338 0.778 0.444 CB 0.817 Z: 9 3.809 1.615 0.365 0.431 0.875 0.375 CB 0.750 9 residues pruned to eliminate duplicates Z: 7 4.278 1.383 0.811 0.267 0.833 0.167 C 1.092 8 1.524 1.216 0.731 0.297 0.714 0.286 CB 0.480 ? Z: 15 5.512 1.494 0.629 0.319 0.786 0.357 CB 0.942 15 residues pruned to eliminate duplicates Z: 6 2.322 1.523 0.475 0.383 0.800 0.600 CB 0.654 Z: 6 8.114 1.685 0.538 0.720 1.000 0.800 CB 1.148 6 1.405 1.235 0.490 0.315 0.600 0.400 N 0.699 ? 6 1.977 1.314 0.142 0.365 0.600 0.600 CA 1.136 ? Z: 8 6.174 1.389 0.934 0.542 0.857 0.429 CB 0.973 Z: 7 4.001 1.606 0.614 0.271 0.667 0.333 N 1.226 Z: 9 10.834 1.888 0.899 0.353 0.875 0.500 CB 1.432 9 residues pruned to eliminate duplicates Z: 8 2.952 1.345 0.245 0.354 0.857 0.571 CB 0.910 4 residues pruned to eliminate duplicates Z: 7 2.666 1.449 0.420 0.268 0.667 0.667 C 1.033 Z: 11 4.541 1.604 0.770 0.249 0.700 0.400 CB 0.965 6 residues pruned to eliminate duplicates Z: 6 3.076 1.677 0.465 0.571 0.600 0.400 CB 0.872 220 residues left after pruning, divided into chains as follows: A: 18 B: 30 C: 10 D: 24 E: 6 F: 13 G: 7 H: 30 I: 8 J: 6 K: 19 L: 16 M: 13 N: 14 O: 6 CC for partial structure against native data = 26.61 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.640, Connect. = 0.761 for dens.mod. cycle 1 = 0.300, Contrast = 0.735, Connect. = 0.777 for dens.mod. cycle 2 = 0.300, Contrast = 0.842, Connect. = 0.799 for dens.mod. cycle 3 = 0.300, Contrast = 0.853, Connect. = 0.801 for dens.mod. cycle 4 = 0.300, Contrast = 0.861, Connect. = 0.803 for dens.mod. cycle 5 = 0.300, Contrast = 0.859, Connect. = 0.804 for dens.mod. cycle 6 = 0.300, Contrast = 0.858, Connect. = 0.804 for dens.mod. cycle 7 = 0.300, Contrast = 0.855, Connect. = 0.805 for dens.mod. cycle 8 = 0.300, Contrast = 0.854, Connect. = 0.806 for dens.mod. cycle 9 = 0.300, Contrast = 0.851, Connect. = 0.806 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1128 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 289 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 13.457 1.929 0.397 0.804 0.846 0.846 CB 1.256 B: 12 25.288 2.001 0.837 0.885 1.000 0.909 CB 1.498 C: 21 18.718 1.965 0.538 0.537 0.950 0.600 CB 1.406 D: 13 23.343 2.049 0.637 0.889 1.000 0.833 CB 1.446 12 residues pruned to eliminate duplicates E: 9 6.968 1.767 1.230 0.804 0.875 0.500 CB 0.548 F: 11 21.021 2.016 0.565 0.936 1.000 1.000 CB 1.467 G: 7 9.468 1.879 0.487 0.790 0.833 0.667 CB 1.286 H: 12 20.211 2.011 0.776 0.818 0.909 0.636 CB 1.423 12 residues pruned to eliminate duplicates I: 6 3.579 1.806 0.264 0.503 0.600 0.600 CB 1.165 J: 10 10.786 1.616 0.550 0.864 0.889 0.667 N 1.184 K: 9 11.343 1.969 0.434 0.825 1.000 0.750 CB 1.072 10 residues pruned to eliminate duplicates L: 12 27.356 2.006 0.785 0.916 1.000 1.000 CB 1.626 12 residues pruned to eliminate duplicates M: 9 15.818 1.934 0.463 0.870 1.000 0.875 CA 1.444 8 residues pruned to eliminate duplicates N: 12 21.984 1.975 0.629 0.902 1.000 0.909 CB 1.470 12 residues pruned to eliminate duplicates O: 18 26.028 1.986 0.807 0.889 0.941 0.588 CB 1.346 21 residues pruned to eliminate duplicates P: 8 8.185 2.062 0.165 0.656 0.857 0.429 CB 1.300 Q: 13 10.182 1.853 0.762 0.304 0.833 0.417 CB 1.344 R: 11 25.235 2.125 0.940 0.839 0.900 0.800 CB 1.607 11 residues pruned to eliminate duplicates S: 7 16.559 2.061 0.676 0.832 1.000 1.000 CB 1.470 T: 7 10.292 1.896 0.710 0.772 1.000 0.667 CB 1.019 7 residues pruned to eliminate duplicates U: 8 10.879 1.946 0.440 0.723 1.000 0.857 CB 1.200 8 residues pruned to eliminate duplicates V: 11 24.039 1.928 1.144 0.843 1.000 0.800 CB 1.369 11 residues pruned to eliminate duplicates W: 9 12.806 1.959 0.666 0.614 0.875 0.750 CB 1.423 9 residues pruned to eliminate duplicates X: 11 10.258 1.839 0.733 0.433 0.800 0.700 CB 1.363 7 residues pruned to eliminate duplicates Y: 10 19.685 2.066 0.697 0.875 1.000 0.889 CB 1.361 10 residues pruned to eliminate duplicates Z: 9 4.964 1.840 0.198 0.367 0.625 0.250 N 1.469 Z: 7 9.401 1.907 0.277 0.849 0.833 0.667 CB 1.402 7 residues pruned to eliminate duplicates Z: 8 18.670 2.020 0.448 0.884 1.000 1.000 CA 1.743 9 residues pruned to eliminate duplicates Z: 12 10.407 1.933 0.724 0.310 0.909 0.545 CB 1.280 13 residues pruned to eliminate duplicates Z: 6 6.901 1.574 0.597 0.613 1.000 1.000 N 1.103 Z: 14 16.235 1.937 0.326 0.880 1.000 0.846 CB 1.270 14 residues pruned to eliminate duplicates Z: 17 19.153 1.932 0.703 0.892 0.938 0.750 CB 1.115 17 residues pruned to eliminate duplicates Z: 6 10.865 1.596 0.703 0.815 1.000 0.800 CA 1.360 Z: 12 13.355 2.115 0.352 0.824 0.727 0.727 CB 1.462 12 residues pruned to eliminate duplicates Z: 6 10.144 1.590 0.819 0.717 1.000 0.800 CA 1.289 6 residues pruned to eliminate duplicates Z: 6 5.229 1.693 0.331 0.569 0.800 0.600 CB 1.213 Z: 6 5.728 1.799 0.567 0.444 0.800 0.400 CB 1.203 4 residues pruned to eliminate duplicates Z: 12 14.832 1.915 0.420 0.880 1.000 0.909 CB 1.191 12 residues pruned to eliminate duplicates Z: 15 14.921 1.966 0.308 0.850 0.929 0.571 CB 1.237 14 residues pruned to eliminate duplicates Z: 10 19.093 2.040 0.686 0.864 0.889 0.667 CB 1.527 10 residues pruned to eliminate duplicates Z: 7 5.592 1.831 0.269 0.504 0.667 0.500 CB 1.467 Z: 6 2.923 1.418 0.540 0.424 0.600 0.600 N 1.080 Z: 13 18.781 1.789 0.943 0.898 0.917 0.833 CB 1.216 12 residues pruned to eliminate duplicates Z: 7 3.618 1.746 0.382 0.255 0.833 0.500 CB 0.973 Z: 10 14.290 1.888 0.665 0.797 0.889 0.556 N 1.314 10 residues pruned to eliminate duplicates Z: 10 10.090 2.054 0.462 0.796 0.778 0.556 CB 1.112 10 residues pruned to eliminate duplicates Z: 8 7.916 1.887 0.493 0.844 0.857 0.857 CB 0.922 8 residues pruned to eliminate duplicates Z: 9 16.280 1.913 0.935 0.796 0.875 0.875 CB 1.371 Z: 11 14.369 2.081 0.349 0.808 0.800 0.700 CB 1.546 11 residues pruned to eliminate duplicates Z: 13 20.331 1.790 0.968 0.893 1.000 0.917 CB 1.196 13 residues pruned to eliminate duplicates Z: 16 8.282 1.893 0.472 0.398 0.667 0.467 CB 1.281 13 residues pruned to eliminate duplicates Z: 15 10.453 1.934 0.493 0.708 0.643 0.286 CB 1.245 15 residues pruned to eliminate duplicates Z: 9 7.062 1.596 0.215 0.762 0.875 0.375 CB 1.166 Z: 24 15.564 1.938 0.533 0.474 0.739 0.348 CB 1.518 16 residues pruned to eliminate duplicates Z: 18 12.370 2.024 0.418 0.498 0.882 0.529 CB 1.187 12 residues pruned to eliminate duplicates Z: 11 25.156 2.084 0.789 0.881 1.000 0.700 CB 1.545 11 residues pruned to eliminate duplicates Z: 14 24.415 1.948 0.853 0.861 0.923 0.846 CB 1.493 14 residues pruned to eliminate duplicates Z: 6 7.447 1.935 0.868 0.819 1.000 0.600 CB 0.698 Z: 17 25.210 1.957 0.781 0.893 1.000 0.562 CB 1.299 17 residues pruned to eliminate duplicates Z: 17 18.262 1.899 0.629 0.844 0.938 0.625 CB 1.171 17 residues pruned to eliminate duplicates Z: 14 7.668 1.820 0.007 0.486 0.923 0.462 CB 1.276 8 residues pruned to eliminate duplicates Z: 7 2.572 1.639 -0.084 0.366 0.667 0.333 CB 1.212 Z: 20 16.175 1.937 0.490 0.524 0.895 0.421 CB 1.403 15 residues pruned to eliminate duplicates Z: 12 16.569 2.006 0.412 0.882 1.000 1.000 CB 1.276 12 residues pruned to eliminate duplicates Z: 10 20.107 2.054 0.581 0.830 1.000 0.556 CB 1.552 10 residues pruned to eliminate duplicates Z: 12 14.905 1.805 0.754 0.902 1.000 1.000 CB 1.012 5 residues pruned to eliminate duplicates Z: 10 5.149 1.858 0.488 0.562 0.667 0.556 CB 0.877 10 residues pruned to eliminate duplicates Z: 8 4.961 1.694 0.424 0.593 0.857 0.714 CB 0.830 Z: 11 15.339 2.012 0.486 0.774 0.800 0.600 CB 1.592 11 residues pruned to eliminate duplicates Z: 12 12.666 1.753 0.633 0.769 0.909 0.636 CB 1.156 12 residues pruned to eliminate duplicates Z: 16 8.663 1.854 0.731 0.492 0.867 0.533 CB 0.811 13 residues pruned to eliminate duplicates Z: 16 18.202 1.929 0.520 0.825 0.867 0.467 CB 1.396 17 residues pruned to eliminate duplicates Z: 27 29.280 2.100 0.778 0.654 0.923 0.577 CB 1.445 31 residues pruned to eliminate duplicates Z: 11 10.476 1.983 0.412 0.543 0.800 0.600 CB 1.418 11 residues pruned to eliminate duplicates Z: 12 19.633 2.098 0.701 0.788 0.909 0.545 CB 1.417 12 residues pruned to eliminate duplicates Z: 6 4.781 1.717 0.522 0.468 1.000 0.800 CB 0.845 Z: 16 5.553 1.818 0.024 0.335 0.867 0.400 CB 1.064 16 residues pruned to eliminate duplicates Z: 6 7.824 1.539 0.729 0.856 1.000 1.000 CB 0.970 Z: 8 9.883 1.546 1.326 0.787 1.000 0.714 CB 0.807 7 residues pruned to eliminate duplicates Z: 7 4.012 1.557 0.797 0.417 0.500 0.500 O 1.276 Z: 7 5.570 1.705 0.117 0.860 0.667 0.500 CB 1.317 7 residues pruned to eliminate duplicates Z: 10 10.764 1.558 0.689 0.737 0.778 0.667 O 1.417 4 residues pruned to eliminate duplicates 6 1.664 1.401 0.019 0.227 0.600 0.400 N 1.196 ? Z: 19 14.703 1.809 0.856 0.818 0.778 0.500 CB 1.007 19 residues pruned to eliminate duplicates Z: 11 10.577 1.556 0.472 0.769 0.900 0.400 N 1.279 9 residues pruned to eliminate duplicates Z: 25 11.573 1.978 0.154 0.413 0.833 0.417 CB 1.361 25 residues pruned to eliminate duplicates Z: 11 19.623 2.048 0.533 0.896 1.000 0.700 CB 1.416 11 residues pruned to eliminate duplicates Z: 7 2.737 1.897 0.082 0.822 0.833 0.500 CB 0.494 6 1.905 1.202 0.479 0.299 0.800 0.400 CB 0.750 ? Z: 9 9.044 1.650 0.558 0.624 0.875 0.750 CB 1.264 9 residues pruned to eliminate duplicates 7 1.337 1.310 -0.225 0.402 0.667 0.500 CB 0.894 ? Z: 12 9.049 1.784 0.746 0.416 0.818 0.545 CB 1.168 12 residues pruned to eliminate duplicates Z: 10 10.346 1.606 0.988 0.854 0.889 0.556 CB 0.897 10 residues pruned to eliminate duplicates Z: 8 2.781 1.682 0.094 0.337 0.714 0.571 CB 0.955 Z: 15 6.526 1.688 0.550 0.355 0.786 0.429 CB 0.993 9 residues pruned to eliminate duplicates Z: 7 3.550 1.683 0.295 0.515 0.833 0.333 CB 0.786 3 residues pruned to eliminate duplicates Z: 8 3.281 1.511 0.386 0.374 0.857 0.429 CB 0.791 Z: 7 5.472 1.857 0.649 0.789 1.000 0.667 CB 0.566 Z: 7 2.558 1.461 0.269 0.525 0.667 0.333 N 0.824 Z: 8 5.049 1.348 0.526 0.860 1.000 0.857 CB 0.682 7 1.199 1.568 0.488 0.564 0.667 0.333 CB 0.296 ? Z: 21 14.157 2.045 0.344 0.582 0.800 0.550 CB 1.332 20 residues pruned to eliminate duplicates Z: 6 3.435 1.603 0.499 0.448 0.800 0.600 CB 0.843 Z: 11 12.278 1.834 0.702 0.480 0.900 0.900 CB 1.410 11 residues pruned to eliminate duplicates Z: 17 12.452 1.833 0.603 0.713 0.750 0.375 CB 1.164 17 residues pruned to eliminate duplicates Z: 16 10.145 1.961 0.561 0.531 0.733 0.533 CB 1.132 16 residues pruned to eliminate duplicates 6 1.726 1.325 1.035 0.345 0.600 0.200 CB 0.564 ? Z: 11 14.005 1.944 0.755 0.888 1.000 1.000 CB 0.935 11 residues pruned to eliminate duplicates Z: 8 6.507 1.470 0.473 0.476 1.000 0.286 O 1.163 8 residues pruned to eliminate duplicates Z: 7 8.781 1.472 0.743 0.880 1.000 0.500 CB 1.012 6 0.716 1.540 0.285 0.637 0.800 0.400 CB 0.178 ? Z: 9 4.228 1.729 0.283 0.631 0.625 0.500 CB 0.954 9 residues pruned to eliminate duplicates Z: 16 9.835 1.864 0.791 0.418 0.733 0.467 CB 1.131 16 residues pruned to eliminate duplicates Z: 8 2.413 1.577 0.306 0.451 0.857 0.429 CB 0.544 Z: 18 9.525 1.894 0.575 0.293 0.824 0.412 CB 1.186 18 residues pruned to eliminate duplicates Z: 21 15.535 1.827 0.434 0.495 0.950 0.750 CB 1.403 18 residues pruned to eliminate duplicates Z: 17 14.581 1.860 0.640 0.632 0.812 0.625 CB 1.299 17 residues pruned to eliminate duplicates Z: 9 5.828 1.795 0.568 0.383 0.625 0.625 O 1.327 9 residues pruned to eliminate duplicates Z: 10 6.718 1.806 0.313 0.396 0.889 0.333 CB 1.186 Z: 10 9.581 1.595 0.476 0.681 0.889 0.556 O 1.292 10 residues pruned to eliminate duplicates Z: 12 6.934 1.815 0.342 0.383 0.727 0.455 CB 1.337 20 residues pruned to eliminate duplicates Z: 8 3.120 1.693 0.036 0.410 0.857 0.429 CB 0.862 7 residues pruned to eliminate duplicates Z: 19 20.620 1.811 0.718 0.749 1.000 0.611 CB 1.251 19 residues pruned to eliminate duplicates Z: 7 3.362 1.497 0.327 0.535 0.667 0.500 O 1.001 Z: 13 4.965 1.602 0.559 0.232 0.750 0.333 CB 1.045 7 residues pruned to eliminate duplicates Z: 8 6.258 1.847 0.356 0.472 0.714 0.714 CA 1.359 7 residues pruned to eliminate duplicates 13 1.628 1.196 0.393 0.268 0.583 0.333 O 0.630 ? Z: 6 5.341 1.341 0.657 0.732 1.000 0.800 CA 0.873 Z: 12 5.588 1.598 0.310 0.477 0.636 0.364 O 1.295 8 residues pruned to eliminate duplicates Z: 7 6.238 1.350 0.508 0.693 1.000 0.500 N 1.049 Z: 13 3.522 1.388 0.023 0.305 0.750 0.417 N 1.186 Z: 10 6.193 1.731 0.411 0.406 0.889 0.556 CB 1.050 Z: 8 3.717 1.583 0.404 0.429 0.714 0.429 N 0.953 Z: 14 11.884 1.872 0.473 0.640 0.769 0.308 CB 1.363 14 residues pruned to eliminate duplicates Z: 7 12.469 1.882 0.373 0.821 1.000 1.000 CB 1.491 7 residues pruned to eliminate duplicates Z: 7 2.450 1.395 0.160 0.332 0.667 0.500 N 1.115 Z: 6 6.695 1.427 1.025 0.859 0.800 0.600 CB 0.953 5 residues pruned to eliminate duplicates Z: 6 3.263 1.413 0.439 0.667 0.600 0.600 O 1.025 Z: 8 5.092 1.821 0.606 0.292 0.857 0.714 CB 0.970 Z: 8 3.728 1.919 0.434 0.370 0.571 0.429 CB 1.029 8 residues pruned to eliminate duplicates Z: 11 27.911 2.011 0.979 0.891 1.000 1.000 CB 1.593 11 residues pruned to eliminate duplicates Z: 7 11.134 1.655 0.520 0.733 1.000 0.500 CB 1.466 7 residues pruned to eliminate duplicates Z: 7 2.443 1.572 -0.135 0.187 1.000 0.333 CB 1.068 Using tripeptides from previous cycle as seeds Z: 15 11.354 1.942 0.475 0.516 0.857 0.714 CB 1.217 15 residues pruned to eliminate duplicates Z: 16 8.506 1.724 0.469 0.472 0.800 0.467 CB 1.115 14 residues pruned to eliminate duplicates Z: 16 18.110 1.905 0.525 0.863 0.933 0.867 CB 1.265 16 residues pruned to eliminate duplicates Z: 11 9.572 1.928 0.450 0.593 0.800 0.500 CB 1.239 11 residues pruned to eliminate duplicates Z: 20 8.501 1.776 0.210 0.534 0.842 0.684 CB 1.042 18 residues pruned to eliminate duplicates Z: 15 10.503 1.843 0.368 0.708 0.786 0.357 CB 1.173 15 residues pruned to eliminate duplicates Z: 14 12.848 1.974 0.710 0.550 0.692 0.615 CB 1.452 14 residues pruned to eliminate duplicates Z: 20 19.529 1.914 0.942 0.695 0.789 0.474 CB 1.277 20 residues pruned to eliminate duplicates Z: 22 14.813 1.930 0.527 0.664 0.762 0.381 CB 1.238 22 residues pruned to eliminate duplicates Z: 14 16.927 1.996 0.799 0.771 0.769 0.231 CB 1.337 14 residues pruned to eliminate duplicates Z: 18 13.295 1.930 0.738 0.689 0.706 0.294 CB 1.146 18 residues pruned to eliminate duplicates Z: 22 19.113 1.930 0.742 0.681 0.857 0.286 CB 1.225 22 residues pruned to eliminate duplicates Z: 24 20.786 1.892 0.557 0.685 1.000 0.522 CB 1.241 24 residues pruned to eliminate duplicates Z: 19 14.966 1.842 0.586 0.556 0.833 0.611 CB 1.372 19 residues pruned to eliminate duplicates Z: 9 9.805 1.908 0.626 0.568 0.875 0.625 CB 1.195 9 residues pruned to eliminate duplicates Z: 20 21.361 1.924 0.794 0.779 0.842 0.579 CB 1.319 20 residues pruned to eliminate duplicates Z: 28 15.809 1.983 0.486 0.489 0.778 0.593 CB 1.343 28 residues pruned to eliminate duplicates Z: 24 24.538 2.146 0.512 0.670 0.913 0.696 CB 1.475 24 residues pruned to eliminate duplicates Z: 29 21.496 2.084 0.414 0.629 0.857 0.571 CB 1.425 29 residues pruned to eliminate duplicates Z: 16 16.477 2.002 0.541 0.636 0.800 0.600 CB 1.517 16 residues pruned to eliminate duplicates Z: 15 20.642 2.102 0.618 0.685 0.857 0.571 CB 1.597 15 residues pruned to eliminate duplicates Z: 15 21.066 2.088 0.669 0.656 0.857 0.500 CB 1.631 15 residues pruned to eliminate duplicates Z: 15 18.892 2.032 0.593 0.730 0.929 0.714 CB 1.366 15 residues pruned to eliminate duplicates Z: 24 27.143 2.168 0.623 0.671 0.957 0.522 CB 1.436 24 residues pruned to eliminate duplicates Z: 29 23.219 2.106 0.542 0.617 0.857 0.536 CB 1.411 29 residues pruned to eliminate duplicates Z: 13 26.725 2.190 0.914 0.774 1.000 0.583 CB 1.444 13 residues pruned to eliminate duplicates Z: 28 17.149 2.033 0.546 0.544 0.741 0.556 CB 1.357 28 residues pruned to eliminate duplicates Z: 25 24.148 2.143 0.598 0.612 0.875 0.625 CB 1.480 25 residues pruned to eliminate duplicates Z: 8 9.782 1.908 0.652 0.483 0.857 0.857 CB 1.392 8 residues pruned to eliminate duplicates Z: 27 22.031 2.075 0.620 0.602 0.885 0.615 CB 1.318 27 residues pruned to eliminate duplicates Z: 26 18.581 1.995 0.498 0.508 0.800 0.600 CB 1.542 26 residues pruned to eliminate duplicates Z: 18 10.828 1.977 0.460 0.441 0.824 0.529 CB 1.174 18 residues pruned to eliminate duplicates Z: 26 22.950 2.136 0.668 0.628 0.840 0.520 CB 1.360 26 residues pruned to eliminate duplicates Z: 28 22.988 2.083 0.741 0.622 0.889 0.519 CB 1.223 28 residues pruned to eliminate duplicates Z: 27 22.782 2.069 0.930 0.605 0.731 0.385 CB 1.385 27 residues pruned to eliminate duplicates Z: 27 21.551 2.101 0.691 0.633 0.846 0.654 CB 1.242 27 residues pruned to eliminate duplicates Z: 11 16.532 1.955 0.825 0.621 1.000 0.700 CA 1.307 11 residues pruned to eliminate duplicates Z: 16 12.288 1.988 0.406 0.469 0.933 0.467 CB 1.255 16 residues pruned to eliminate duplicates Z: 21 12.268 1.918 0.465 0.471 0.850 0.450 CB 1.183 25 residues pruned to eliminate duplicates Z: 7 9.267 1.968 0.360 0.642 1.000 0.833 CB 1.238 7 residues pruned to eliminate duplicates Z: 7 4.157 1.831 0.098 0.400 0.667 0.500 CB 1.406 7 residues pruned to eliminate duplicates Z: 11 12.921 1.932 0.893 0.342 0.900 0.400 CB 1.474 12 residues pruned to eliminate duplicates Z: 6 7.172 1.597 0.947 0.448 1.000 0.400 CB 1.088 6 residues pruned to eliminate duplicates Z: 7 4.374 1.609 0.710 0.308 0.833 0.167 CB 0.964 7 residues pruned to eliminate duplicates Z: 12 10.443 1.858 0.720 0.300 0.909 0.455 CB 1.354 12 residues pruned to eliminate duplicates Z: 6 3.698 1.456 0.878 0.425 0.600 0.400 N 1.091 6 residues pruned to eliminate duplicates Z: 11 12.003 1.952 0.675 0.423 0.900 0.500 CB 1.398 12 residues pruned to eliminate duplicates Z: 10 21.027 1.997 0.882 0.911 1.000 0.889 CB 1.322 10 residues pruned to eliminate duplicates Z: 20 13.968 1.884 0.789 0.439 0.895 0.421 CB 1.132 20 residues pruned to eliminate duplicates Z: 18 19.833 1.963 0.795 0.502 1.000 0.765 CB 1.363 21 residues pruned to eliminate duplicates Z: 11 19.540 1.981 0.693 0.882 1.000 0.900 CB 1.333 11 residues pruned to eliminate duplicates Z: 18 13.718 1.944 0.598 0.518 0.824 0.529 CB 1.277 18 residues pruned to eliminate duplicates Z: 14 14.971 2.023 0.587 0.633 0.846 0.615 CB 1.350 14 residues pruned to eliminate duplicates Z: 21 13.286 1.926 0.491 0.425 0.800 0.500 CB 1.397 21 residues pruned to eliminate duplicates Z: 17 13.635 2.021 0.737 0.499 0.750 0.688 CB 1.297 17 residues pruned to eliminate duplicates Z: 17 12.912 1.929 0.565 0.508 0.875 0.562 CB 1.213 17 residues pruned to eliminate duplicates Z: 16 12.850 1.951 0.630 0.531 0.867 0.600 CB 1.168 16 residues pruned to eliminate duplicates Z: 21 15.434 1.942 0.518 0.466 0.850 0.600 CB 1.426 21 residues pruned to eliminate duplicates Z: 15 15.406 1.910 1.006 0.646 0.929 0.714 CB 1.010 15 residues pruned to eliminate duplicates Z: 13 9.779 1.741 0.792 0.558 0.833 0.500 CB 1.026 13 residues pruned to eliminate duplicates Z: 6 8.169 1.975 0.297 0.595 0.800 0.800 N 1.629 Z: 7 7.647 1.882 0.230 0.780 1.000 0.833 CB 1.054 7 residues pruned to eliminate duplicates Z: 6 8.347 2.061 0.792 0.861 0.800 0.600 CB 0.928 6 residues pruned to eliminate duplicates Z: 16 9.935 1.850 0.655 0.433 0.733 0.467 CB 1.223 16 residues pruned to eliminate duplicates Z: 30 23.531 1.993 0.737 0.534 0.931 0.690 CB 1.312 30 residues pruned to eliminate duplicates Z: 10 6.154 1.599 0.489 0.643 0.889 0.556 CB 0.848 10 residues pruned to eliminate duplicates Z: 13 18.751 1.845 0.795 0.750 1.000 0.833 CB 1.308 13 residues pruned to eliminate duplicates Z: 19 14.846 1.834 0.841 0.560 0.889 0.611 CB 1.100 12 residues pruned to eliminate duplicates Z: 14 16.433 1.806 0.812 0.869 1.000 0.923 CB 1.017 22 residues pruned to eliminate duplicates Z: 14 10.867 1.763 0.624 0.768 0.769 0.692 CB 1.079 14 residues pruned to eliminate duplicates Z: 7 7.574 1.740 0.857 0.557 0.667 0.500 N 1.359 7 residues pruned to eliminate duplicates Z: 9 9.340 1.780 0.803 0.553 0.750 0.500 N 1.302 9 residues pruned to eliminate duplicates Z: 9 7.420 1.779 0.400 0.557 1.000 0.375 CB 0.996 5 residues pruned to eliminate duplicates Z: 9 8.890 1.731 0.583 0.816 1.000 0.375 CB 0.872 9 residues pruned to eliminate duplicates Z: 12 8.945 1.670 0.722 0.732 0.818 0.273 CB 0.930 12 residues pruned to eliminate duplicates Z: 17 8.527 1.962 0.145 0.466 0.812 0.500 CB 1.210 17 residues pruned to eliminate duplicates Z: 12 9.805 1.987 0.126 0.729 0.727 0.545 CB 1.478 12 residues pruned to eliminate duplicates Z: 15 11.203 2.006 0.167 0.673 0.714 0.571 CB 1.526 15 residues pruned to eliminate duplicates Z: 24 13.519 2.009 0.193 0.578 0.826 0.565 CB 1.321 24 residues pruned to eliminate duplicates Z: 15 15.681 2.004 0.281 0.694 0.929 0.429 CB 1.473 15 residues pruned to eliminate duplicates Z: 20 12.594 1.925 0.348 0.563 0.789 0.316 CB 1.327 20 residues pruned to eliminate duplicates Z: 21 11.936 1.968 0.242 0.548 0.800 0.550 CB 1.302 21 residues pruned to eliminate duplicates Z: 16 13.406 2.028 0.427 0.520 0.800 0.467 CB 1.466 16 residues pruned to eliminate duplicates Z: 23 12.847 1.996 0.433 0.515 0.773 0.545 CB 1.221 23 residues pruned to eliminate duplicates Z: 21 16.114 1.995 0.612 0.544 0.750 0.500 CB 1.431 21 residues pruned to eliminate duplicates Z: 22 11.458 1.859 0.531 0.471 0.810 0.524 CB 1.117 22 residues pruned to eliminate duplicates Z: 18 12.238 1.960 0.473 0.499 0.824 0.529 CB 1.250 18 residues pruned to eliminate duplicates Z: 26 16.601 2.028 0.383 0.520 0.840 0.480 CB 1.381 31 residues pruned to eliminate duplicates Z: 17 16.887 2.015 0.503 0.666 0.812 0.500 CB 1.472 17 residues pruned to eliminate duplicates Z: 20 13.965 2.027 0.344 0.468 0.842 0.474 CB 1.443 20 residues pruned to eliminate duplicates Z: 21 10.750 1.953 0.381 0.409 0.850 0.350 CB 1.153 21 residues pruned to eliminate duplicates Z: 17 13.815 2.063 0.466 0.520 0.812 0.562 CB 1.378 17 residues pruned to eliminate duplicates Z: 9 5.516 2.042 0.161 0.346 0.750 0.625 CB 1.297 9 residues pruned to eliminate duplicates Z: 18 13.990 2.049 0.372 0.504 0.941 0.471 CB 1.277 18 residues pruned to eliminate duplicates Z: 23 11.911 2.001 0.262 0.500 0.909 0.409 CB 1.106 23 residues pruned to eliminate duplicates Z: 24 13.986 1.941 0.339 0.521 0.826 0.478 CB 1.330 24 residues pruned to eliminate duplicates Z: 8 4.897 2.019 -0.049 0.499 1.000 0.429 CB 0.965 7 residues pruned to eliminate duplicates Z: 8 7.014 1.508 0.752 0.375 0.857 0.429 N 1.338 6 residues pruned to eliminate duplicates Z: 7 8.216 1.619 1.089 0.705 0.833 0.667 CB 0.988 7 residues pruned to eliminate duplicates Z: 7 8.399 1.589 0.768 0.627 1.000 0.667 N 1.082 7 residues pruned to eliminate duplicates Z: 7 8.278 1.711 0.761 0.329 1.000 0.500 O 1.353 16 residues pruned to eliminate duplicates Z: 11 7.461 1.625 0.647 0.554 0.700 0.300 N 1.195 11 residues pruned to eliminate duplicates Z: 6 3.011 1.679 -0.086 0.635 0.800 0.200 N 0.966 6 residues pruned to eliminate duplicates Z: 18 6.618 1.644 0.328 0.380 0.824 0.588 N 1.015 18 residues pruned to eliminate duplicates Z: 10 12.651 1.764 0.646 0.760 0.778 0.444 N 1.481 13 residues pruned to eliminate duplicates Z: 8 13.519 1.656 0.587 0.792 1.000 0.857 N 1.505 8 residues pruned to eliminate duplicates Z: 16 8.051 1.729 0.360 0.459 0.733 0.533 CB 1.256 16 residues pruned to eliminate duplicates Z: 15 8.866 1.699 0.369 0.549 0.714 0.214 CB 1.360 15 residues pruned to eliminate duplicates Z: 6 7.465 1.549 0.981 0.617 0.800 0.000 O 1.217 6 residues pruned to eliminate duplicates Z: 20 14.069 1.699 0.603 0.481 0.895 0.474 CB 1.351 12 residues pruned to eliminate duplicates Z: 8 4.714 1.556 0.624 0.419 0.714 0.571 CB 1.074 8 residues pruned to eliminate duplicates Z: 12 13.712 1.890 0.936 0.511 0.909 0.727 CB 1.230 12 residues pruned to eliminate duplicates Z: 19 15.001 1.860 0.753 0.526 0.833 0.444 CB 1.269 18 residues pruned to eliminate duplicates Z: 7 6.507 1.652 0.854 0.389 0.833 0.333 CB 1.171 7 residues pruned to eliminate duplicates Z: 8 12.630 2.007 0.621 0.649 1.000 0.857 CB 1.277 8 residues pruned to eliminate duplicates Z: 9 13.482 2.022 0.578 0.711 0.875 0.625 CB 1.410 9 residues pruned to eliminate duplicates Z: 18 13.458 1.948 0.673 0.577 0.824 0.647 CB 1.129 18 residues pruned to eliminate duplicates Z: 10 13.519 1.730 1.016 0.813 0.889 0.667 CB 1.107 11 residues pruned to eliminate duplicates Z: 11 18.440 1.972 0.763 0.820 0.900 0.700 CB 1.413 11 residues pruned to eliminate duplicates Z: 22 13.121 1.863 0.794 0.480 0.762 0.524 CB 1.148 22 residues pruned to eliminate duplicates Z: 11 14.959 1.926 0.782 0.766 0.900 0.600 CB 1.209 11 residues pruned to eliminate duplicates Z: 18 14.550 1.969 0.641 0.442 0.882 0.529 CB 1.314 13 residues pruned to eliminate duplicates Z: 7 15.059 1.864 0.786 0.779 1.000 0.833 CB 1.444 7 residues pruned to eliminate duplicates Z: 20 9.761 1.868 0.482 0.465 0.737 0.263 CB 1.138 20 residues pruned to eliminate duplicates Z: 17 11.020 1.982 0.579 0.386 0.812 0.500 CB 1.223 17 residues pruned to eliminate duplicates Z: 14 12.672 1.909 0.715 0.429 0.846 0.462 CB 1.365 14 residues pruned to eliminate duplicates Z: 16 10.280 1.962 0.513 0.387 0.800 0.467 CB 1.259 16 residues pruned to eliminate duplicates Z: 16 10.601 2.001 0.556 0.408 0.867 0.467 CB 1.118 16 residues pruned to eliminate duplicates Z: 16 9.660 1.939 0.402 0.416 0.733 0.533 CB 1.367 16 residues pruned to eliminate duplicates Z: 20 11.159 1.965 0.416 0.438 0.737 0.579 CB 1.331 20 residues pruned to eliminate duplicates Z: 12 6.609 1.804 0.380 0.399 0.727 0.364 CB 1.225 12 residues pruned to eliminate duplicates Z: 11 5.265 1.726 0.507 0.477 0.600 0.500 CB 1.092 11 residues pruned to eliminate duplicates Z: 9 7.134 1.833 0.515 0.480 0.750 0.250 CB 1.236 9 residues pruned to eliminate duplicates Z: 10 6.065 1.886 0.403 0.401 0.667 0.333 CB 1.272 10 residues pruned to eliminate duplicates Z: 8 5.266 1.890 0.498 0.409 0.714 0.429 CB 1.082 Z: 6 8.419 1.711 0.968 0.472 0.800 0.800 N 1.437 7 residues pruned to eliminate duplicates Z: 10 11.101 1.578 0.356 0.820 1.000 0.556 O 1.310 9 residues pruned to eliminate duplicates Z: 8 7.674 1.629 0.448 0.725 0.857 0.429 CB 1.171 8 residues pruned to eliminate duplicates Z: 9 4.725 1.722 0.324 0.442 0.875 0.750 CB 0.889 9 residues pruned to eliminate duplicates Z: 8 5.002 1.797 0.184 0.535 1.000 0.714 CB 0.858 8 residues pruned to eliminate duplicates Z: 8 8.054 1.898 0.110 0.680 0.857 0.429 CB 1.428 8 residues pruned to eliminate duplicates Z: 12 9.085 1.584 0.612 0.683 0.818 0.545 CB 1.108 12 residues pruned to eliminate duplicates Z: 9 5.321 1.705 0.477 0.417 0.750 0.250 CB 1.085 9 residues pruned to eliminate duplicates Z: 10 6.330 1.573 1.092 0.642 0.667 0.333 CB 0.842 9 residues pruned to eliminate duplicates Z: 11 13.524 1.498 1.489 0.787 0.900 0.400 CB 0.990 16 residues pruned to eliminate duplicates Z: 7 2.835 1.224 0.864 0.348 0.833 0.500 CB 0.718 3 residues pruned to eliminate duplicates 201 residues left after pruning, divided into chains as follows: A: 12 B: 25 C: 31 D: 10 E: 19 F: 13 G: 19 H: 6 I: 12 J: 22 K: 16 L: 16 CC for partial structure against native data = 27.41 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.654, Connect. = 0.759 for dens.mod. cycle 1 = 0.300, Contrast = 0.736, Connect. = 0.773 for dens.mod. cycle 2 = 0.300, Contrast = 0.834, Connect. = 0.796 for dens.mod. cycle 3 = 0.300, Contrast = 0.837, Connect. = 0.797 for dens.mod. cycle 4 = 0.300, Contrast = 0.841, Connect. = 0.798 for dens.mod. cycle 5 = 0.300, Contrast = 0.840, Connect. = 0.799 for dens.mod. cycle 6 = 0.300, Contrast = 0.839, Connect. = 0.800 for dens.mod. cycle 7 = 0.300, Contrast = 0.838, Connect. = 0.801 for dens.mod. cycle 8 = 0.300, Contrast = 0.837, Connect. = 0.802 for dens.mod. cycle 9 = 0.300, Contrast = 0.835, Connect. = 0.803 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1114 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 288 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 28.501 2.116 0.900 0.823 1.000 0.667 CB 1.548 B: 7 11.945 2.122 0.659 0.438 0.833 0.500 CB 1.772 C: 6 16.486 2.128 0.879 0.857 0.800 0.800 CA 1.698 6 residues pruned to eliminate duplicates D: 11 11.921 1.978 0.546 0.348 1.000 0.600 CB 1.453 7 residues pruned to eliminate duplicates E: 12 24.926 2.016 0.846 0.890 0.909 0.909 CB 1.598 12 residues pruned to eliminate duplicates F: 11 13.971 1.984 0.895 0.368 1.000 0.500 CB 1.353 11 residues pruned to eliminate duplicates G: 9 24.675 2.232 0.891 0.889 1.000 0.875 CB 1.488 H: 11 28.331 2.046 0.986 0.927 1.000 0.900 CB 1.546 11 residues pruned to eliminate duplicates I: 11 16.097 1.943 0.751 0.786 0.900 0.500 CB 1.293 J: 15 7.978 1.796 0.260 0.720 0.857 0.643 CB 0.901 K: 12 20.899 2.076 0.705 0.893 1.000 0.909 CB 1.278 10 residues pruned to eliminate duplicates L: 13 10.935 1.914 0.516 0.670 0.667 0.583 N 1.396 M: 8 8.020 2.057 0.166 0.793 0.857 0.857 CB 1.141 8 residues pruned to eliminate duplicates N: 10 18.632 1.891 0.747 0.767 1.000 0.667 N 1.484 O: 9 23.213 2.180 0.726 0.808 1.000 0.875 CB 1.667 9 residues pruned to eliminate duplicates P: 18 26.429 1.939 0.729 0.894 0.941 0.765 CB 1.457 11 residues pruned to eliminate duplicates Q: 6 4.795 1.898 0.165 0.428 0.600 0.400 CB 1.741 R: 17 23.439 1.919 0.539 0.897 1.000 0.875 CB 1.420 17 residues pruned to eliminate duplicates S: 15 13.070 2.051 0.371 0.687 0.786 0.571 CB 1.332 12 residues pruned to eliminate duplicates T: 17 11.828 1.952 0.407 0.444 0.938 0.562 CB 1.217 U: 6 13.420 2.081 0.453 0.872 1.000 1.000 CB 1.447 V: 6 12.966 2.056 0.651 0.772 1.000 0.200 CB 1.343 5 residues pruned to eliminate duplicates W: 17 28.664 1.862 0.683 0.894 1.000 0.688 CB 1.641 17 residues pruned to eliminate duplicates X: 6 5.916 1.612 0.500 0.448 0.800 0.400 O 1.442 Y: 11 28.135 2.083 0.894 0.871 1.000 0.800 CB 1.645 11 residues pruned to eliminate duplicates Z: 14 11.692 1.937 0.493 0.742 0.923 0.615 CB 0.978 15 residues pruned to eliminate duplicates Z: 7 8.200 1.560 0.761 0.491 0.833 0.500 CA 1.476 7 residues pruned to eliminate duplicates Z: 9 13.786 1.891 0.713 0.860 1.000 0.875 CB 1.106 8 residues pruned to eliminate duplicates Z: 9 17.916 1.888 0.760 0.837 1.000 0.875 CA 1.425 8 residues pruned to eliminate duplicates Z: 10 14.992 1.897 1.005 0.747 0.778 0.667 CB 1.354 10 residues pruned to eliminate duplicates Z: 11 15.942 1.619 0.750 0.792 1.000 0.700 O 1.377 10 residues pruned to eliminate duplicates Z: 10 17.348 1.859 0.687 0.766 1.000 0.556 CB 1.457 10 residues pruned to eliminate duplicates Z: 13 16.844 1.943 0.502 0.773 0.917 0.667 CB 1.428 13 residues pruned to eliminate duplicates Z: 17 28.390 1.934 0.875 0.885 1.000 0.625 CB 1.413 17 residues pruned to eliminate duplicates Z: 13 20.996 2.081 0.607 0.828 0.917 0.833 CB 1.489 13 residues pruned to eliminate duplicates Z: 10 30.616 2.163 0.951 0.884 1.000 0.889 CB 1.748 10 residues pruned to eliminate duplicates Z: 20 11.909 2.013 0.544 0.523 0.684 0.316 CB 1.257 20 residues pruned to eliminate duplicates Z: 7 4.602 1.478 0.492 0.602 0.833 0.500 N 0.928 Z: 12 16.458 2.082 0.449 0.916 1.000 1.000 CB 1.162 12 residues pruned to eliminate duplicates Z: 12 21.639 1.976 0.728 0.841 1.000 0.818 CB 1.424 12 residues pruned to eliminate duplicates Z: 16 9.745 2.069 0.194 0.501 0.800 0.600 CB 1.273 16 residues pruned to eliminate duplicates Z: 12 15.353 1.937 0.714 0.724 0.909 0.636 CB 1.253 12 residues pruned to eliminate duplicates Z: 18 18.429 1.821 0.523 0.811 0.882 0.765 CB 1.393 18 residues pruned to eliminate duplicates Z: 12 17.480 2.052 0.591 0.869 1.000 0.909 CB 1.180 12 residues pruned to eliminate duplicates Z: 16 22.208 1.962 0.377 0.881 1.000 0.933 CB 1.536 16 residues pruned to eliminate duplicates Z: 14 13.111 1.839 0.631 0.890 1.000 0.462 CB 0.873 14 residues pruned to eliminate duplicates Z: 14 11.453 2.006 0.554 0.528 0.846 0.615 CB 1.172 14 residues pruned to eliminate duplicates Z: 6 6.869 1.970 0.378 0.468 1.000 0.400 CB 1.169 Z: 6 2.916 1.614 0.374 0.348 0.600 0.400 CB 1.156 Z: 8 6.013 1.623 0.631 0.357 0.857 0.429 CB 1.168 Z: 8 3.300 1.673 0.170 0.776 1.000 0.571 CB 0.499 Z: 16 9.547 1.893 0.292 0.631 0.867 0.667 CB 1.029 12 residues pruned to eliminate duplicates Z: 10 4.123 1.622 0.407 0.247 0.667 0.333 CB 1.210 Z: 9 7.136 1.819 0.274 0.530 0.875 0.625 CB 1.207 6 residues pruned to eliminate duplicates Z: 11 24.340 2.167 0.603 0.898 1.000 1.000 CB 1.585 11 residues pruned to eliminate duplicates Z: 10 5.769 1.549 0.326 0.680 0.667 0.444 CB 1.191 Z: 11 4.055 1.676 0.677 0.378 0.600 0.300 CB 0.866 Z: 10 20.124 2.062 0.566 0.803 1.000 0.667 CB 1.594 10 residues pruned to eliminate duplicates Z: 24 11.948 1.921 0.279 0.373 0.870 0.348 CB 1.336 13 residues pruned to eliminate duplicates Z: 14 19.318 2.027 0.696 0.820 0.923 0.615 CB 1.279 15 residues pruned to eliminate duplicates Z: 11 3.499 1.589 0.405 0.185 0.700 0.400 CB 1.033 Z: 7 11.109 1.635 0.624 0.856 1.000 1.000 CB 1.260 6 residues pruned to eliminate duplicates Z: 14 9.316 1.848 0.532 0.783 0.769 0.538 CB 0.925 14 residues pruned to eliminate duplicates Z: 10 22.486 2.036 1.196 0.876 1.000 0.889 CB 1.219 10 residues pruned to eliminate duplicates Z: 6 3.694 1.899 0.496 0.436 0.400 0.400 CB 1.553 Z: 8 15.885 1.860 0.708 0.657 1.000 0.571 O 1.634 8 residues pruned to eliminate duplicates Z: 8 13.088 1.866 0.615 0.818 0.857 0.714 N 1.453 8 residues pruned to eliminate duplicates Z: 6 2.036 1.586 0.015 0.733 0.800 0.600 CB 0.573 Z: 9 10.834 1.838 0.359 0.824 0.750 0.625 CA 1.543 9 residues pruned to eliminate duplicates Z: 12 5.840 1.476 0.599 0.417 0.909 0.636 CB 0.895 Z: 19 18.879 1.812 0.370 0.881 0.944 0.833 CB 1.374 19 residues pruned to eliminate duplicates Z: 7 3.097 1.642 0.298 0.400 0.667 0.333 CB 0.988 Z: 16 6.579 1.813 0.285 0.278 0.800 0.533 CB 1.171 16 residues pruned to eliminate duplicates Z: 11 5.113 1.771 0.311 0.713 0.600 0.400 CB 0.956 11 residues pruned to eliminate duplicates Z: 7 2.988 1.478 0.523 0.835 0.833 0.833 CB 0.487 Z: 12 10.956 1.692 0.478 0.909 1.000 0.818 CB 0.937 8 residues pruned to eliminate duplicates Z: 9 9.989 1.934 0.268 0.809 1.000 0.750 CB 1.100 9 residues pruned to eliminate duplicates Z: 15 14.012 1.999 0.534 0.731 0.786 0.357 CB 1.262 15 residues pruned to eliminate duplicates 6 1.937 1.740 0.519 0.590 0.800 0.600 CB 0.376 ? Z: 24 12.868 1.853 0.539 0.392 0.870 0.478 CB 1.213 16 residues pruned to eliminate duplicates Z: 8 15.636 1.940 0.628 0.866 1.000 0.857 CA 1.370 8 residues pruned to eliminate duplicates Z: 10 4.480 1.657 0.328 0.471 0.889 0.333 CB 0.786 Z: 16 11.497 1.831 0.492 0.436 0.800 0.467 CB 1.452 22 residues pruned to eliminate duplicates Z: 18 12.541 2.055 0.331 0.547 0.765 0.412 CB 1.389 18 residues pruned to eliminate duplicates Z: 11 15.818 1.963 0.425 0.782 1.000 0.600 CB 1.395 14 residues pruned to eliminate duplicates Z: 11 24.274 1.963 0.663 0.856 1.000 0.800 O 1.735 11 residues pruned to eliminate duplicates Z: 10 12.918 1.989 0.700 0.752 0.778 0.556 CB 1.307 10 residues pruned to eliminate duplicates Z: 12 13.098 1.995 0.495 0.669 0.727 0.182 CB 1.558 12 residues pruned to eliminate duplicates Z: 7 2.159 1.667 0.016 0.374 0.500 0.333 CB 1.191 Z: 12 6.477 1.917 0.681 0.529 0.545 0.273 CB 1.080 12 residues pruned to eliminate duplicates Z: 16 11.409 1.953 0.450 0.530 0.800 0.733 CB 1.262 16 residues pruned to eliminate duplicates Z: 8 6.098 1.731 0.435 0.316 0.857 0.714 O 1.328 6 residues pruned to eliminate duplicates Z: 11 23.713 1.967 1.065 0.827 1.000 0.800 CB 1.391 10 residues pruned to eliminate duplicates Z: 8 3.957 1.451 0.473 0.746 1.000 0.571 CB 0.562 Z: 6 5.497 1.677 0.089 0.486 1.000 0.600 CB 1.365 4 residues pruned to eliminate duplicates Z: 18 25.669 1.927 0.844 0.928 0.882 0.412 CB 1.390 18 residues pruned to eliminate duplicates Z: 21 11.522 1.758 0.527 0.534 0.850 0.450 CB 1.092 19 residues pruned to eliminate duplicates Z: 16 12.508 1.845 0.475 0.793 0.867 0.533 CB 1.058 16 residues pruned to eliminate duplicates Z: 30 14.942 1.952 0.371 0.555 0.759 0.448 CB 1.296 30 residues pruned to eliminate duplicates Z: 12 13.627 1.864 0.579 0.779 0.818 0.364 CB 1.334 Z: 6 7.002 1.906 0.380 0.572 0.800 0.600 CB 1.388 6 residues pruned to eliminate duplicates Z: 11 8.964 1.738 0.708 0.413 0.800 0.400 N 1.308 Z: 25 16.501 1.993 0.449 0.637 0.792 0.542 CB 1.296 39 residues pruned to eliminate duplicates Z: 7 7.364 1.663 0.555 0.602 0.833 0.167 CB 1.266 Z: 9 3.575 1.467 0.279 0.869 0.875 0.875 CB 0.562 5 residues pruned to eliminate duplicates Z: 18 17.974 1.882 0.704 0.876 0.824 0.353 CB 1.199 18 residues pruned to eliminate duplicates Z: 6 4.313 1.911 0.274 0.269 0.800 0.400 CB 1.289 Z: 10 4.294 1.684 0.097 0.525 0.667 0.222 CB 1.135 Z: 6 11.290 1.945 0.404 0.757 1.000 0.800 O 1.471 6 residues pruned to eliminate duplicates Z: 9 8.630 1.595 0.657 0.701 0.875 0.500 CB 1.099 17 residues pruned to eliminate duplicates Z: 12 9.784 1.897 0.489 0.711 0.909 0.727 CB 0.949 12 residues pruned to eliminate duplicates Z: 7 4.092 1.305 0.639 0.519 0.833 0.500 CB 0.920 7 1.828 1.902 -0.263 0.214 0.667 0.333 CB 1.119 ? Z: 16 19.203 2.048 0.777 0.582 0.867 0.667 CB 1.453 16 residues pruned to eliminate duplicates Z: 11 7.348 1.823 0.355 0.620 0.600 0.300 CB 1.399 11 residues pruned to eliminate duplicates Z: 6 4.687 1.738 0.507 0.415 0.600 0.600 CA 1.459 Z: 9 10.192 1.578 0.881 0.824 0.875 0.625 CB 1.048 11 residues pruned to eliminate duplicates Z: 6 3.473 1.683 0.116 0.309 0.800 0.400 CA 1.278 6 0.838 1.336 0.011 0.437 0.600 0.600 N 0.494 ? Z: 17 5.655 1.676 0.436 0.273 0.750 0.438 CB 1.014 Z: 6 3.066 1.457 0.331 0.555 0.800 0.400 N 0.838 Z: 12 4.698 1.612 0.058 0.446 0.727 0.364 N 1.208 Z: 15 20.374 2.045 0.555 0.822 0.929 0.643 CB 1.395 15 residues pruned to eliminate duplicates Z: 8 4.895 1.533 1.013 0.231 0.714 0.286 N 1.149 Z: 11 24.637 1.953 1.139 0.835 1.000 0.600 CB 1.397 11 residues pruned to eliminate duplicates Z: 11 9.226 1.727 0.655 0.688 0.600 0.400 N 1.433 11 residues pruned to eliminate duplicates Z: 21 14.819 1.852 0.666 0.425 0.800 0.350 N 1.452 21 residues pruned to eliminate duplicates Z: 15 5.330 1.634 0.431 0.328 0.643 0.286 CB 1.143 Z: 8 9.954 1.996 0.712 0.786 0.857 0.857 CB 0.999 8 residues pruned to eliminate duplicates Z: 6 8.051 1.732 0.580 0.525 1.000 0.600 CB 1.283 Z: 6 3.643 1.790 -0.019 0.601 1.000 0.600 CB 0.843 6 residues pruned to eliminate duplicates Z: 25 27.314 2.076 0.886 0.657 0.917 0.667 CB 1.343 27 residues pruned to eliminate duplicates Z: 9 8.781 1.798 0.462 0.671 0.875 0.500 CB 1.153 9 residues pruned to eliminate duplicates Z: 15 20.844 1.964 0.863 0.640 0.857 0.643 CB 1.559 15 residues pruned to eliminate duplicates Z: 12 6.522 1.698 0.611 0.402 0.727 0.455 CB 1.096 5 residues pruned to eliminate duplicates Z: 9 16.142 1.904 0.704 0.824 1.000 0.750 CB 1.328 9 residues pruned to eliminate duplicates Z: 18 11.560 1.926 0.396 0.423 0.882 0.529 CB 1.280 17 residues pruned to eliminate duplicates 6 1.204 1.220 0.435 0.294 0.600 0.600 CB 0.645 ? Z: 19 10.107 1.847 0.389 0.418 0.833 0.278 CB 1.213 19 residues pruned to eliminate duplicates Z: 13 7.979 1.854 0.379 0.385 0.833 0.500 CB 1.221 13 residues pruned to eliminate duplicates Z: 19 13.165 1.948 0.691 0.473 0.778 0.444 CB 1.245 19 residues pruned to eliminate duplicates Z: 7 5.790 1.796 0.527 0.637 0.667 0.333 CB 1.137 7 residues pruned to eliminate duplicates Z: 6 3.861 1.429 0.918 0.860 0.800 0.800 N 0.579 Z: 6 7.845 1.522 1.315 0.586 0.800 0.400 N 1.146 Z: 6 6.611 1.795 0.554 0.472 1.000 0.400 CB 1.090 Z: 11 4.844 1.634 0.328 0.322 0.700 0.200 CB 1.226 11 residues pruned to eliminate duplicates Z: 7 2.681 1.281 0.119 0.418 1.000 0.500 CB 0.832 Z: 6 2.272 0.986 0.462 0.640 1.000 0.600 N 0.618 Using tripeptides from previous cycle as seeds Z: 8 8.009 1.883 0.432 0.428 0.857 0.429 CB 1.411 7 residues pruned to eliminate duplicates Z: 10 6.671 1.541 1.062 0.418 0.667 0.444 O 1.143 10 residues pruned to eliminate duplicates Z: 15 8.279 1.838 0.393 0.431 0.786 0.286 CB 1.182 7 residues pruned to eliminate duplicates Z: 7 3.914 1.530 0.192 0.278 1.000 0.333 N 1.126 7 residues pruned to eliminate duplicates Z: 18 21.754 1.882 0.453 0.844 1.000 0.824 CB 1.436 18 residues pruned to eliminate duplicates Z: 20 22.205 1.897 0.463 0.787 0.947 0.789 O 1.506 20 residues pruned to eliminate duplicates Z: 15 11.302 1.926 0.380 0.609 0.786 0.643 CB 1.303 15 residues pruned to eliminate duplicates Z: 21 11.142 1.797 0.435 0.533 0.800 0.600 CB 1.169 21 residues pruned to eliminate duplicates Z: 14 14.678 2.009 0.357 0.758 0.846 0.769 CB 1.403 14 residues pruned to eliminate duplicates Z: 11 18.163 2.064 0.764 0.714 0.900 0.700 CB 1.444 11 residues pruned to eliminate duplicates Z: 21 18.564 1.876 0.519 0.642 0.950 0.650 CB 1.343 21 residues pruned to eliminate duplicates Z: 11 16.063 2.088 0.543 0.759 0.900 0.500 CB 1.391 11 residues pruned to eliminate duplicates Z: 24 14.071 1.857 0.546 0.616 0.870 0.652 CB 1.053 24 residues pruned to eliminate duplicates Z: 19 19.784 1.877 0.689 0.768 0.889 0.778 CB 1.304 19 residues pruned to eliminate duplicates Z: 20 20.759 1.879 0.475 0.757 1.000 0.737 CB 1.367 20 residues pruned to eliminate duplicates Z: 24 18.558 1.832 0.381 0.660 0.957 0.696 CB 1.378 24 residues pruned to eliminate duplicates Z: 26 17.943 1.845 0.622 0.664 0.880 0.520 CB 1.170 26 residues pruned to eliminate duplicates Z: 27 18.582 1.874 0.468 0.668 0.885 0.654 CB 1.282 24 residues pruned to eliminate duplicates Z: 17 27.521 1.980 0.985 0.894 0.875 0.688 CB 1.435 20 residues pruned to eliminate duplicates Z: 18 26.205 1.912 0.941 0.849 0.882 0.588 CB 1.439 17 residues pruned to eliminate duplicates Z: 17 34.195 2.004 0.830 0.915 1.000 0.938 CB 1.648 17 residues pruned to eliminate duplicates Z: 6 3.305 1.428 0.851 0.467 0.600 0.400 CB 0.964 6 residues pruned to eliminate duplicates Z: 7 2.931 1.234 0.666 0.297 0.833 0.167 CB 0.876 6 residues pruned to eliminate duplicates Z: 11 25.235 2.134 0.885 0.852 1.000 0.800 CB 1.468 11 residues pruned to eliminate duplicates Z: 28 23.270 2.079 0.537 0.610 0.926 0.593 CB 1.364 28 residues pruned to eliminate duplicates Z: 13 24.830 2.163 0.691 0.743 1.000 0.583 CB 1.576 13 residues pruned to eliminate duplicates Z: 25 25.539 2.061 0.694 0.637 0.958 0.583 CB 1.371 25 residues pruned to eliminate duplicates Z: 28 21.891 2.062 0.511 0.601 0.889 0.593 CB 1.381 28 residues pruned to eliminate duplicates Z: 27 23.530 2.081 0.572 0.631 0.885 0.577 CB 1.410 27 residues pruned to eliminate duplicates Z: 12 28.371 2.050 1.014 0.852 1.000 0.909 CB 1.533 13 residues pruned to eliminate duplicates Z: 11 21.218 1.968 1.060 0.794 0.900 0.700 CB 1.421 11 residues pruned to eliminate duplicates Z: 29 18.952 1.977 0.533 0.549 0.857 0.536 CB 1.315 29 residues pruned to eliminate duplicates Z: 11 23.500 2.216 0.760 0.811 1.000 0.600 CB 1.453 11 residues pruned to eliminate duplicates Z: 24 18.904 2.078 0.457 0.636 0.870 0.652 CB 1.319 24 residues pruned to eliminate duplicates Z: 30 21.743 2.040 0.613 0.544 0.862 0.655 CB 1.363 30 residues pruned to eliminate duplicates Z: 28 16.466 1.983 0.464 0.521 0.815 0.407 CB 1.312 28 residues pruned to eliminate duplicates Z: 19 11.700 1.949 0.521 0.452 0.778 0.389 CB 1.256 19 residues pruned to eliminate duplicates Z: 23 14.085 1.952 0.576 0.519 0.818 0.455 CB 1.171 23 residues pruned to eliminate duplicates Z: 24 16.922 1.946 0.597 0.488 0.870 0.522 CB 1.322 24 residues pruned to eliminate duplicates Z: 27 25.129 2.084 0.673 0.602 0.923 0.615 CB 1.390 27 residues pruned to eliminate duplicates Z: 25 17.466 1.949 0.759 0.460 0.875 0.458 CB 1.237 25 residues pruned to eliminate duplicates Z: 20 11.037 1.932 0.663 0.473 0.789 0.526 CB 1.026 20 residues pruned to eliminate duplicates Z: 15 14.284 2.044 0.605 0.501 0.857 0.571 CB 1.357 15 residues pruned to eliminate duplicates Z: 27 21.825 1.989 0.795 0.511 0.808 0.423 CB 1.469 25 residues pruned to eliminate duplicates Z: 10 16.051 1.863 0.882 0.668 1.000 0.556 CA 1.307 10 residues pruned to eliminate duplicates Z: 14 16.427 2.001 0.639 0.528 0.923 0.462 CB 1.464 14 residues pruned to eliminate duplicates Z: 28 22.709 2.016 0.579 0.605 0.926 0.704 CB 1.343 28 residues pruned to eliminate duplicates Z: 17 11.050 1.907 0.314 0.597 0.875 0.562 CB 1.148 17 residues pruned to eliminate duplicates Z: 33 21.906 1.991 0.490 0.596 0.906 0.500 CB 1.314 33 residues pruned to eliminate duplicates Z: 18 12.380 1.892 0.484 0.568 0.824 0.647 CB 1.215 18 residues pruned to eliminate duplicates Z: 30 22.202 1.970 0.607 0.543 0.897 0.655 CB 1.393 30 residues pruned to eliminate duplicates Z: 19 14.232 1.911 0.683 0.550 0.778 0.611 CB 1.277 15 residues pruned to eliminate duplicates Z: 6 4.377 1.836 0.330 0.394 1.000 0.600 CB 0.896 7 residues pruned to eliminate duplicates Z: 7 9.707 1.991 0.362 0.390 1.000 0.667 CB 1.642 7 residues pruned to eliminate duplicates Z: 12 13.817 1.937 0.585 0.422 0.909 0.545 CA 1.619 10 residues pruned to eliminate duplicates Z: 11 16.155 2.017 0.676 0.868 1.000 0.900 CB 1.104 11 residues pruned to eliminate duplicates Z: 13 17.442 2.036 0.521 0.675 1.000 0.667 CB 1.384 13 residues pruned to eliminate duplicates Z: 14 20.964 2.068 0.700 0.684 1.000 0.692 CB 1.397 14 residues pruned to eliminate duplicates Z: 12 20.429 2.095 0.565 0.881 1.000 0.818 CB 1.360 12 residues pruned to eliminate duplicates Z: 13 25.666 2.065 1.076 0.755 0.917 0.833 CB 1.502 13 residues pruned to eliminate duplicates Z: 12 23.161 2.093 0.819 0.887 1.000 0.818 CB 1.323 12 residues pruned to eliminate duplicates Z: 12 16.773 2.071 0.559 0.889 1.000 1.000 CB 1.128 12 residues pruned to eliminate duplicates Z: 13 16.916 2.058 0.510 0.708 1.000 0.750 CB 1.300 12 residues pruned to eliminate duplicates Z: 12 19.682 2.073 0.491 0.879 1.000 1.000 CB 1.393 12 residues pruned to eliminate duplicates Z: 15 17.396 1.929 0.811 0.675 0.929 0.786 CB 1.220 15 residues pruned to eliminate duplicates Z: 13 20.090 2.096 0.767 0.633 1.000 0.667 CB 1.382 13 residues pruned to eliminate duplicates Z: 15 18.433 2.051 0.873 0.622 0.929 0.571 CB 1.230 15 residues pruned to eliminate duplicates Z: 18 14.187 1.971 0.478 0.527 0.941 0.647 CB 1.222 19 residues pruned to eliminate duplicates Z: 8 12.337 2.055 0.520 0.733 0.857 0.714 CB 1.413 8 residues pruned to eliminate duplicates Z: 16 15.281 1.976 0.604 0.551 0.867 0.733 CB 1.367 31 residues pruned to eliminate duplicates Z: 10 13.459 1.989 0.697 0.835 0.889 0.778 CB 1.121 10 residues pruned to eliminate duplicates Z: 37 26.746 1.992 0.746 0.623 0.889 0.556 CB 1.284 37 residues pruned to eliminate duplicates Z: 29 17.226 1.914 0.554 0.540 0.821 0.571 CB 1.281 26 residues pruned to eliminate duplicates Z: 14 15.238 1.899 0.719 0.862 1.000 0.769 CB 0.950 14 residues pruned to eliminate duplicates Z: 32 28.875 2.044 0.750 0.655 0.903 0.581 CB 1.390 35 residues pruned to eliminate duplicates Z: 14 13.811 1.907 0.418 0.889 1.000 0.692 CB 1.020 14 residues pruned to eliminate duplicates Z: 27 16.540 1.857 0.587 0.549 0.885 0.654 CB 1.186 27 residues pruned to eliminate duplicates Z: 47 22.388 1.941 0.568 0.553 0.826 0.565 CB 1.246 47 residues pruned to eliminate duplicates Z: 36 28.772 2.024 0.754 0.648 0.914 0.514 CB 1.305 36 residues pruned to eliminate duplicates Z: 32 11.728 1.839 0.342 0.415 0.774 0.419 CB 1.206 32 residues pruned to eliminate duplicates Z: 27 15.145 2.023 0.532 0.511 0.808 0.423 CB 1.174 27 residues pruned to eliminate duplicates Z: 20 12.917 2.016 0.340 0.559 0.789 0.632 CB 1.312 20 residues pruned to eliminate duplicates Z: 10 9.892 2.223 0.362 0.710 0.556 0.333 CB 1.620 10 residues pruned to eliminate duplicates Z: 20 9.889 1.905 0.472 0.426 0.632 0.368 CB 1.383 20 residues pruned to eliminate duplicates Z: 16 16.177 2.106 0.557 0.655 0.733 0.533 CB 1.504 16 residues pruned to eliminate duplicates Z: 17 14.260 2.101 0.507 0.493 0.812 0.438 CB 1.396 17 residues pruned to eliminate duplicates Z: 18 9.382 1.980 0.368 0.449 0.706 0.529 CB 1.254 18 residues pruned to eliminate duplicates Z: 22 10.511 1.994 0.251 0.415 0.762 0.524 CB 1.319 22 residues pruned to eliminate duplicates Z: 22 16.709 2.021 0.532 0.526 0.857 0.524 CB 1.339 22 residues pruned to eliminate duplicates Z: 16 11.691 2.089 0.369 0.501 0.800 0.467 CB 1.319 16 residues pruned to eliminate duplicates Z: 17 19.816 2.131 0.533 0.593 0.875 0.562 CB 1.586 17 residues pruned to eliminate duplicates Z: 18 11.783 2.011 0.318 0.474 0.765 0.588 CB 1.447 18 residues pruned to eliminate duplicates Z: 21 9.908 1.932 0.368 0.379 0.750 0.400 CB 1.271 21 residues pruned to eliminate duplicates Z: 19 13.907 1.969 0.541 0.416 0.833 0.389 CB 1.415 19 residues pruned to eliminate duplicates Z: 26 17.277 2.022 0.531 0.517 0.800 0.480 CB 1.372 26 residues pruned to eliminate duplicates Z: 21 12.931 2.015 0.288 0.504 0.800 0.550 CB 1.388 21 residues pruned to eliminate duplicates Z: 6 6.398 1.789 0.440 0.426 0.800 0.400 CB 1.500 6 residues pruned to eliminate duplicates Z: 8 5.280 1.710 0.414 0.277 0.857 0.571 CB 1.239 8 residues pruned to eliminate duplicates Z: 8 6.637 1.724 0.514 0.370 0.857 0.714 CB 1.289 8 residues pruned to eliminate duplicates Z: 8 9.297 1.444 0.913 0.673 1.000 0.429 N 1.085 12 residues pruned to eliminate duplicates Z: 10 12.398 1.921 0.116 0.840 0.889 0.556 N 1.619 10 residues pruned to eliminate duplicates Z: 22 9.098 1.805 0.402 0.348 0.667 0.476 CB 1.387 22 residues pruned to eliminate duplicates Z: 14 10.672 1.882 0.186 0.505 0.923 0.692 CB 1.428 14 residues pruned to eliminate duplicates Z: 17 15.071 1.800 0.461 0.541 0.938 0.500 N 1.468 17 residues pruned to eliminate duplicates Z: 24 12.823 1.806 0.373 0.474 0.826 0.609 CB 1.340 24 residues pruned to eliminate duplicates Z: 22 11.313 1.853 0.404 0.390 0.857 0.619 CB 1.244 22 residues pruned to eliminate duplicates Z: 27 14.341 1.859 0.458 0.429 0.808 0.500 CB 1.383 20 residues pruned to eliminate duplicates Z: 10 17.842 1.946 0.508 0.828 1.000 0.667 N 1.525 11 residues pruned to eliminate duplicates Z: 12 16.119 1.813 0.701 0.702 1.000 0.818 CB 1.311 12 residues pruned to eliminate duplicates Z: 18 15.125 1.991 0.447 0.554 0.941 0.765 CB 1.284 19 residues pruned to eliminate duplicates Z: 11 12.925 1.800 0.561 0.774 0.800 0.600 CB 1.427 11 residues pruned to eliminate duplicates Z: 16 9.304 1.973 0.345 0.486 0.733 0.400 CB 1.252 16 residues pruned to eliminate duplicates Z: 17 12.940 1.907 0.425 0.580 0.875 0.562 CB 1.260 17 residues pruned to eliminate duplicates Z: 13 10.609 2.058 0.391 0.501 0.833 0.500 CB 1.283 13 residues pruned to eliminate duplicates Z: 14 11.176 1.986 0.501 0.495 0.846 0.538 CB 1.235 14 residues pruned to eliminate duplicates Z: 13 11.975 2.037 0.585 0.504 0.917 0.667 CB 1.163 13 residues pruned to eliminate duplicates Z: 15 11.256 1.980 0.505 0.410 0.786 0.571 N 1.412 15 residues pruned to eliminate duplicates Z: 18 10.542 1.935 0.512 0.499 0.765 0.529 CB 1.143 18 residues pruned to eliminate duplicates Z: 13 11.108 2.046 0.599 0.474 0.917 0.583 CB 1.097 13 residues pruned to eliminate duplicates Z: 25 10.706 1.910 0.551 0.322 0.750 0.333 CB 1.197 43 residues pruned to eliminate duplicates Z: 14 12.846 2.048 0.533 0.456 0.846 0.615 CB 1.402 Z: 9 8.720 1.630 0.533 0.738 1.000 0.375 CB 0.996 10 residues pruned to eliminate duplicates Z: 10 5.410 1.463 0.298 0.731 0.778 0.556 CB 0.992 10 residues pruned to eliminate duplicates Z: 8 2.169 1.764 -0.116 0.362 0.857 0.286 CB 0.712 8 residues pruned to eliminate duplicates Z: 9 10.229 1.760 0.591 0.588 0.875 0.375 CB 1.356 13 residues pruned to eliminate duplicates Z: 8 4.042 1.690 0.028 0.696 0.714 0.143 CB 1.029 8 residues pruned to eliminate duplicates Z: 11 8.391 1.770 0.147 0.662 0.900 0.600 CB 1.249 11 residues pruned to eliminate duplicates Z: 10 6.468 1.627 0.684 0.559 0.778 0.444 CB 0.955 Z: 12 10.306 1.592 0.602 0.861 0.909 0.364 CB 0.985 22 residues pruned to eliminate duplicates Z: 11 8.018 1.621 0.594 0.713 0.700 0.400 CB 1.155 11 residues pruned to eliminate duplicates Z: 7 5.963 1.564 0.999 0.719 0.667 0.500 CB 0.958 7 residues pruned to eliminate duplicates Z: 7 3.065 1.651 0.468 0.588 0.667 0.667 CB 0.712 7 residues pruned to eliminate duplicates Z: 7 8.206 1.749 0.314 0.812 1.000 0.667 CB 1.111 7 residues pruned to eliminate duplicates Z: 7 4.249 1.636 0.153 0.382 1.000 0.667 O 1.042 168 residues left after pruning, divided into chains as follows: A: 24 B: 20 C: 21 D: 35 E: 9 F: 26 G: 12 H: 8 I: 7 J: 6 CC for partial structure against native data = 23.99 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.662, Connect. = 0.751 for dens.mod. cycle 1 = 0.300, Contrast = 0.753, Connect. = 0.769 for dens.mod. cycle 2 = 0.300, Contrast = 0.839, Connect. = 0.792 for dens.mod. cycle 3 = 0.300, Contrast = 0.840, Connect. = 0.795 for dens.mod. cycle 4 = 0.300, Contrast = 0.839, Connect. = 0.796 for dens.mod. cycle 5 = 0.300, Contrast = 0.835, Connect. = 0.797 for dens.mod. cycle 6 = 0.300, Contrast = 0.831, Connect. = 0.798 for dens.mod. cycle 7 = 0.300, Contrast = 0.827, Connect. = 0.799 for dens.mod. cycle 8 = 0.300, Contrast = 0.823, Connect. = 0.800 for dens.mod. cycle 9 = 0.300, Contrast = 0.820, Connect. = 0.801 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1100 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 267 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 19.770 2.032 0.631 0.866 1.000 0.800 CB 1.381 B: 9 17.234 2.151 0.395 0.883 1.000 0.750 CB 1.469 9 residues pruned to eliminate duplicates C: 11 16.798 1.979 0.177 0.881 1.000 0.900 CB 1.652 D: 15 23.476 2.012 0.481 0.886 1.000 0.786 CB 1.519 E: 11 17.953 2.007 0.383 0.859 0.900 0.600 CB 1.673 11 residues pruned to eliminate duplicates F: 8 12.934 1.987 0.363 0.818 1.000 0.714 CB 1.370 G: 16 16.648 1.894 0.503 0.795 0.867 0.733 CB 1.345 11 residues pruned to eliminate duplicates H: 14 19.617 1.936 0.493 0.855 0.923 0.615 CB 1.505 13 residues pruned to eliminate duplicates I: 12 23.167 2.006 0.627 0.872 1.000 0.909 CB 1.561 12 residues pruned to eliminate duplicates J: 11 20.497 1.938 1.068 0.823 1.000 0.800 CB 1.222 K: 11 9.481 1.777 0.548 0.807 0.900 0.700 CB 0.926 10 residues pruned to eliminate duplicates L: 19 12.913 1.892 0.371 0.521 0.889 0.611 CB 1.294 M: 17 25.094 1.946 0.661 0.923 1.000 0.875 CB 1.364 15 residues pruned to eliminate duplicates N: 12 19.068 1.954 0.724 0.849 1.000 0.818 CB 1.266 11 residues pruned to eliminate duplicates O: 6 6.975 1.987 0.316 0.649 0.800 0.600 CB 1.299 P: 13 6.071 1.699 0.130 0.374 0.833 0.583 CB 1.253 6 residues pruned to eliminate duplicates Q: 7 6.716 2.054 0.459 0.248 0.833 0.667 CB 1.467 R: 8 11.799 2.067 0.157 0.846 1.000 0.857 CB 1.385 S: 8 12.108 1.837 0.598 0.836 0.857 0.857 CB 1.362 8 residues pruned to eliminate duplicates T: 13 19.607 1.881 0.870 0.880 1.000 0.833 CB 1.166 12 residues pruned to eliminate duplicates U: 16 24.990 1.993 0.769 0.892 1.000 0.733 CB 1.315 16 residues pruned to eliminate duplicates V: 16 24.938 1.956 1.031 0.919 0.933 0.600 CB 1.225 16 residues pruned to eliminate duplicates W: 10 21.221 1.874 1.285 0.816 1.000 0.667 CB 1.255 12 residues pruned to eliminate duplicates X: 15 14.285 1.969 0.584 0.759 0.857 0.571 CB 1.134 15 residues pruned to eliminate duplicates Y: 6 13.695 2.083 0.645 0.806 1.000 1.000 CB 1.368 6 residues pruned to eliminate duplicates Z: 6 6.600 1.794 0.190 0.460 1.000 0.400 CB 1.439 Z: 9 10.180 1.829 0.255 0.646 0.875 0.625 O 1.563 7 1.879 1.594 -0.031 0.480 0.667 0.500 CB 0.760 ? Z: 11 10.900 1.690 0.550 0.766 0.900 0.600 CB 1.155 9 residues pruned to eliminate duplicates Z: 11 20.340 1.958 0.943 0.923 1.000 1.000 CB 1.188 11 residues pruned to eliminate duplicates Z: 11 23.693 2.244 0.469 0.903 1.000 0.800 CB 1.620 11 residues pruned to eliminate duplicates Z: 8 13.914 2.045 0.388 0.795 1.000 0.857 CB 1.431 8 residues pruned to eliminate duplicates Z: 6 4.177 1.693 0.443 0.785 0.800 0.800 CB 0.744 Z: 10 21.108 2.161 0.586 0.877 1.000 0.889 CB 1.491 10 residues pruned to eliminate duplicates Z: 9 13.251 1.888 0.538 0.724 0.875 0.875 CA 1.506 8 residues pruned to eliminate duplicates Z: 9 7.962 1.925 0.397 0.751 0.875 0.875 CB 0.956 9 residues pruned to eliminate duplicates Z: 7 6.260 1.919 0.675 0.809 1.000 0.667 CB 0.607 Z: 11 6.724 1.778 0.361 0.286 0.900 0.400 CB 1.242 9 residues pruned to eliminate duplicates Z: 10 6.449 1.839 0.376 0.753 0.778 0.556 CB 0.872 10 residues pruned to eliminate duplicates Z: 14 18.499 1.973 0.650 0.848 0.923 0.615 CB 1.266 15 residues pruned to eliminate duplicates Z: 8 24.681 2.060 0.812 0.907 1.000 0.714 O 1.776 8 residues pruned to eliminate duplicates Z: 9 13.245 1.879 0.400 0.827 1.000 1.000 CB 1.342 8 residues pruned to eliminate duplicates Z: 9 10.755 1.829 0.226 0.793 1.000 0.750 CB 1.311 9 residues pruned to eliminate duplicates Z: 10 12.219 1.732 0.751 0.727 0.778 0.667 CA 1.407 11 residues pruned to eliminate duplicates Z: 15 22.405 2.019 0.654 0.873 0.929 0.857 CB 1.407 15 residues pruned to eliminate duplicates Z: 10 24.330 2.186 0.787 0.846 1.000 0.778 CB 1.542 10 residues pruned to eliminate duplicates Z: 21 11.830 1.920 0.285 0.427 0.800 0.550 CB 1.446 21 residues pruned to eliminate duplicates Z: 9 11.972 2.046 0.371 0.709 0.875 0.500 CB 1.427 12 residues pruned to eliminate duplicates Z: 9 12.994 2.009 0.591 0.832 0.875 0.750 CB 1.234 9 residues pruned to eliminate duplicates Z: 15 17.194 1.926 0.361 0.851 0.857 0.786 CB 1.513 15 residues pruned to eliminate duplicates Z: 11 5.372 1.622 0.437 0.235 0.900 0.500 CB 1.101 9 residues pruned to eliminate duplicates Z: 10 18.512 2.225 0.239 0.909 1.000 1.000 CB 1.590 10 residues pruned to eliminate duplicates Z: 9 13.522 1.950 0.353 0.771 1.000 0.875 CB 1.425 9 residues pruned to eliminate duplicates Z: 16 18.236 1.966 0.236 0.926 1.000 0.933 CB 1.359 16 residues pruned to eliminate duplicates Z: 7 21.451 2.062 0.838 0.820 1.000 0.833 CB 1.751 7 residues pruned to eliminate duplicates Z: 11 21.220 1.965 0.787 0.866 1.000 1.000 CB 1.400 11 residues pruned to eliminate duplicates Z: 8 12.784 1.935 0.536 0.772 1.000 0.571 CB 1.278 8 residues pruned to eliminate duplicates Z: 6 4.006 1.628 0.294 0.464 0.800 0.600 CB 1.102 Z: 16 19.084 2.028 0.920 0.504 0.800 0.600 CB 1.576 10 residues pruned to eliminate duplicates Z: 6 6.489 1.966 0.765 0.613 0.800 0.600 CB 0.939 Z: 14 10.195 1.846 0.434 0.807 0.923 0.769 CB 0.885 12 residues pruned to eliminate duplicates Z: 7 7.583 1.903 0.181 0.658 0.833 0.833 CB 1.428 Z: 7 8.295 1.782 0.704 0.522 1.000 0.500 CB 1.092 4 residues pruned to eliminate duplicates Z: 7 13.990 1.938 0.957 0.681 1.000 0.833 CB 1.275 7 residues pruned to eliminate duplicates Z: 10 20.287 1.918 0.858 0.744 1.000 0.444 N 1.525 10 residues pruned to eliminate duplicates Z: 7 2.057 1.787 -0.056 0.348 0.667 0.667 CB 0.881 Z: 14 20.866 1.988 0.616 0.877 0.923 0.462 CB 1.418 14 residues pruned to eliminate duplicates Z: 14 6.872 1.743 0.744 0.346 0.692 0.462 CB 1.070 Z: 14 10.691 1.855 0.388 0.657 0.769 0.385 CB 1.293 14 residues pruned to eliminate duplicates Z: 7 4.268 1.776 0.059 0.452 0.667 0.333 CB 1.459 Z: 11 25.689 1.938 1.238 0.871 1.000 1.000 CB 1.367 26 residues pruned to eliminate duplicates Z: 6 3.921 1.601 0.130 0.711 1.000 0.600 N 0.800 Z: 6 2.359 1.661 0.369 0.277 0.800 0.600 CB 0.746 Z: 11 4.209 1.728 0.388 0.294 0.800 0.400 CB 0.874 Z: 8 9.148 1.895 0.487 0.810 1.000 0.571 CB 0.937 Z: 9 13.186 2.039 0.647 0.766 0.875 0.750 CB 1.252 9 residues pruned to eliminate duplicates Z: 8 12.135 1.901 0.411 0.714 0.857 0.571 N 1.643 8 residues pruned to eliminate duplicates Z: 11 25.549 1.921 1.232 0.854 1.000 0.900 CB 1.392 16 residues pruned to eliminate duplicates Z: 20 9.793 1.793 0.440 0.465 0.789 0.526 CB 1.142 20 residues pruned to eliminate duplicates Z: 10 3.500 1.601 0.140 0.419 0.889 0.778 CB 0.782 Z: 8 6.012 1.784 0.358 0.488 0.714 0.714 CB 1.329 7 residues pruned to eliminate duplicates Z: 6 2.872 1.491 0.648 0.294 0.600 0.400 O 1.097 Z: 11 11.813 1.895 0.044 0.858 1.000 0.800 CB 1.390 11 residues pruned to eliminate duplicates Z: 6 3.455 1.332 0.535 0.438 0.800 0.400 CB 1.008 Z: 6 3.038 1.683 0.577 0.309 0.600 0.600 N 1.055 Z: 18 7.659 1.732 0.654 0.340 0.647 0.412 N 1.193 18 residues pruned to eliminate duplicates Z: 6 8.344 1.670 0.451 0.827 1.000 1.000 N 1.160 Z: 6 5.784 1.745 0.386 0.518 1.000 0.800 CB 1.051 7 residues pruned to eliminate duplicates Z: 8 7.177 1.717 0.896 0.599 0.857 0.571 CB 0.885 Z: 9 7.671 1.676 0.183 0.664 1.000 0.875 CB 1.175 9 residues pruned to eliminate duplicates Z: 6 3.412 1.489 0.026 0.597 0.800 0.400 O 1.138 Z: 8 4.253 1.768 -0.039 0.311 0.857 0.429 CB 1.361 Z: 17 25.771 1.991 0.698 0.891 0.938 0.750 CB 1.460 17 residues pruned to eliminate duplicates Z: 26 15.897 2.017 0.363 0.517 0.800 0.320 CB 1.422 28 residues pruned to eliminate duplicates Z: 9 11.560 1.903 0.528 0.636 0.875 0.875 CB 1.415 9 residues pruned to eliminate duplicates Z: 6 6.918 1.606 0.893 0.484 0.800 0.400 CB 1.293 Z: 12 9.388 1.890 0.467 0.702 0.818 0.364 CB 1.038 12 residues pruned to eliminate duplicates Z: 6 5.530 1.539 0.170 0.748 1.000 0.400 CB 1.100 6 residues pruned to eliminate duplicates Z: 16 21.195 1.920 0.704 0.877 0.933 0.733 CB 1.302 16 residues pruned to eliminate duplicates Z: 10 3.709 1.322 0.928 0.311 0.667 0.333 CB 0.897 Z: 6 4.886 1.894 0.362 0.866 1.000 0.800 CB 0.620 6 residues pruned to eliminate duplicates Z: 8 7.657 1.659 1.022 0.565 0.714 0.571 CB 1.134 Z: 17 13.909 2.077 0.512 0.640 0.688 0.562 CB 1.413 15 residues pruned to eliminate duplicates Z: 8 3.421 1.735 0.433 0.391 0.429 0.429 O 1.362 Z: 8 4.360 1.897 0.441 0.255 0.571 0.429 N 1.397 Z: 13 7.212 1.822 0.416 0.230 0.833 0.417 CB 1.326 13 residues pruned to eliminate duplicates Z: 7 4.994 1.892 0.059 0.642 0.833 0.833 CB 1.069 Z: 8 2.235 1.251 0.525 0.216 0.714 0.429 CB 0.866 Z: 7 4.265 1.725 0.263 0.403 0.667 0.500 O 1.329 7 residues pruned to eliminate duplicates Z: 6 3.454 1.329 0.113 0.593 1.000 0.600 CB 0.956 Z: 7 3.845 1.538 0.251 0.244 0.833 0.667 N 1.316 Z: 7 17.071 2.132 0.496 0.806 1.000 0.833 CB 1.673 7 residues pruned to eliminate duplicates Z: 7 2.664 1.291 0.277 0.366 0.833 0.500 CB 0.914 Z: 12 19.004 2.006 0.741 0.668 0.909 0.818 CB 1.545 12 residues pruned to eliminate duplicates Z: 6 3.775 1.620 0.627 0.281 0.800 0.400 N 1.026 Z: 22 9.739 1.807 0.177 0.521 0.762 0.381 CB 1.283 27 residues pruned to eliminate duplicates Z: 13 9.007 1.732 0.347 0.477 0.833 0.583 CB 1.369 13 residues pruned to eliminate duplicates 6 0.849 1.346 0.032 0.348 0.600 0.400 O 0.537 ? Z: 7 19.083 2.075 0.631 0.815 1.000 0.833 CB 1.751 7 residues pruned to eliminate duplicates Z: 11 4.102 1.333 0.346 0.417 0.800 0.600 CB 0.986 Z: 8 4.222 1.392 0.086 0.471 1.000 0.429 CB 1.088 6 1.996 1.393 0.940 0.293 0.400 0.400 CB 1.042 ? Z: 10 3.385 1.663 0.490 0.288 0.667 0.333 CB 0.867 Z: 7 3.853 1.614 0.670 0.505 0.833 0.500 CB 0.697 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 22 11.038 1.873 0.201 0.442 0.810 0.333 CB 1.405 22 residues pruned to eliminate duplicates Z: 10 13.128 1.967 0.495 0.512 0.889 0.444 CB 1.654 10 residues pruned to eliminate duplicates Z: 12 10.740 1.959 0.607 0.429 0.818 0.364 CB 1.354 12 residues pruned to eliminate duplicates Z: 15 18.357 1.989 0.349 0.811 0.929 0.714 CB 1.503 14 residues pruned to eliminate duplicates Z: 14 18.270 2.050 0.309 0.835 0.923 0.538 CB 1.532 14 residues pruned to eliminate duplicates Z: 11 16.303 2.011 0.348 0.779 1.000 0.600 CB 1.487 11 residues pruned to eliminate duplicates Z: 13 15.970 1.954 0.506 0.634 0.917 0.417 N 1.507 13 residues pruned to eliminate duplicates Z: 12 23.556 2.162 0.841 0.861 0.909 0.727 CB 1.442 12 residues pruned to eliminate duplicates Z: 19 15.720 2.016 0.557 0.591 0.722 0.611 CB 1.499 19 residues pruned to eliminate duplicates Z: 22 15.067 1.980 0.542 0.525 0.714 0.429 CB 1.471 22 residues pruned to eliminate duplicates Z: 13 6.603 1.897 0.400 0.249 0.667 0.333 CB 1.438 13 residues pruned to eliminate duplicates Z: 23 15.386 1.966 0.532 0.544 0.818 0.545 CB 1.276 23 residues pruned to eliminate duplicates Z: 11 4.539 1.891 0.286 0.273 0.600 0.500 CB 1.273 11 residues pruned to eliminate duplicates Z: 19 13.511 1.944 0.344 0.632 0.833 0.722 CB 1.291 19 residues pruned to eliminate duplicates Z: 30 11.170 1.859 0.227 0.460 0.724 0.621 CB 1.308 30 residues pruned to eliminate duplicates Z: 17 8.018 1.884 0.161 0.441 0.688 0.562 CB 1.417 17 residues pruned to eliminate duplicates Z: 15 8.487 1.880 0.282 0.457 0.857 0.500 CB 1.147 17 residues pruned to eliminate duplicates Z: 16 14.824 1.793 0.705 0.748 0.800 0.400 CB 1.254 16 residues pruned to eliminate duplicates Z: 13 12.552 1.991 0.264 0.718 0.750 0.583 CB 1.577 12 residues pruned to eliminate duplicates Z: 10 24.038 2.194 0.884 0.864 0.889 0.667 CB 1.599 10 residues pruned to eliminate duplicates Z: 16 14.196 1.914 0.570 0.601 0.867 0.467 CB 1.278 17 residues pruned to eliminate duplicates Z: 13 23.531 2.062 0.722 0.864 0.917 0.667 N 1.531 13 residues pruned to eliminate duplicates Z: 14 24.309 2.001 0.890 0.827 0.846 0.538 CB 1.587 14 residues pruned to eliminate duplicates Z: 14 19.188 2.043 0.670 0.744 0.846 0.538 CB 1.481 14 residues pruned to eliminate duplicates Z: 15 22.808 1.966 0.651 0.728 1.000 0.643 CB 1.530 15 residues pruned to eliminate duplicates Z: 23 16.087 1.880 0.515 0.671 0.864 0.682 CB 1.191 23 residues pruned to eliminate duplicates Z: 15 28.592 2.054 0.780 0.905 1.000 0.857 CB 1.487 17 residues pruned to eliminate duplicates Z: 17 29.263 1.970 0.760 0.902 0.938 0.875 CB 1.606 15 residues pruned to eliminate duplicates Z: 16 30.052 1.988 0.763 0.931 1.000 0.933 CB 1.546 16 residues pruned to eliminate duplicates Z: 7 7.264 1.635 0.417 0.620 1.000 0.667 CA 1.143 7 residues pruned to eliminate duplicates Z: 9 6.795 1.542 0.411 0.535 0.875 0.500 CB 1.219 9 residues pruned to eliminate duplicates Z: 27 13.856 1.831 0.655 0.544 0.654 0.462 N 1.314 43 residues pruned to eliminate duplicates Z: 16 26.079 2.025 0.779 0.855 0.933 0.667 CB 1.478 16 residues pruned to eliminate duplicates Z: 18 14.541 1.974 0.757 0.533 0.824 0.647 CB 1.195 18 residues pruned to eliminate duplicates Z: 17 15.716 1.991 0.895 0.536 0.812 0.750 CB 1.237 17 residues pruned to eliminate duplicates Z: 12 24.578 1.994 1.010 0.856 1.000 0.818 CB 1.363 11 residues pruned to eliminate duplicates Z: 11 26.309 1.966 0.944 0.843 1.000 0.900 CB 1.621 11 residues pruned to eliminate duplicates Z: 20 16.530 2.006 0.880 0.448 0.789 0.579 CB 1.345 23 residues pruned to eliminate duplicates Z: 11 24.703 1.974 1.049 0.893 1.000 1.000 CB 1.386 11 residues pruned to eliminate duplicates Z: 26 13.539 1.921 0.620 0.369 0.760 0.440 CB 1.317 26 residues pruned to eliminate duplicates Z: 20 15.264 1.950 0.831 0.465 0.789 0.579 CB 1.288 20 residues pruned to eliminate duplicates Z: 23 14.413 1.964 0.613 0.374 0.864 0.500 CB 1.285 37 residues pruned to eliminate duplicates Z: 16 18.349 2.103 0.618 0.506 1.000 0.533 CB 1.384 16 residues pruned to eliminate duplicates Z: 24 15.749 1.969 0.496 0.440 0.913 0.565 CB 1.299 24 residues pruned to eliminate duplicates Z: 17 16.935 2.088 0.670 0.527 0.875 0.625 CB 1.352 17 residues pruned to eliminate duplicates Z: 12 23.740 2.149 0.859 0.637 1.000 0.818 CB 1.576 12 residues pruned to eliminate duplicates Z: 18 14.137 2.016 0.720 0.481 0.765 0.647 CB 1.319 18 residues pruned to eliminate duplicates Z: 23 13.559 1.933 0.550 0.397 0.864 0.591 CB 1.245 23 residues pruned to eliminate duplicates Z: 7 3.621 1.725 0.167 0.443 0.667 0.167 CA 1.169 7 residues pruned to eliminate duplicates Z: 32 25.121 2.119 0.461 0.589 0.903 0.677 CB 1.482 30 residues pruned to eliminate duplicates Z: 11 17.954 2.149 0.535 0.859 0.900 0.700 CB 1.407 11 residues pruned to eliminate duplicates Z: 15 18.326 2.153 0.475 0.676 0.929 0.714 CB 1.412 14 residues pruned to eliminate duplicates Z: 11 23.325 2.295 0.579 0.921 1.000 0.700 CB 1.433 11 residues pruned to eliminate duplicates Z: 14 19.496 2.220 0.448 0.763 0.923 0.615 CB 1.443 14 residues pruned to eliminate duplicates Z: 26 17.927 1.987 0.406 0.564 0.920 0.520 CB 1.312 26 residues pruned to eliminate duplicates Z: 20 14.061 2.006 0.281 0.571 0.895 0.421 CB 1.310 20 residues pruned to eliminate duplicates Z: 24 14.387 1.978 0.269 0.512 0.957 0.478 CB 1.234 24 residues pruned to eliminate duplicates Z: 30 22.431 2.128 0.343 0.614 0.966 0.586 CB 1.355 31 residues pruned to eliminate duplicates Z: 12 19.600 2.072 0.811 0.774 0.909 0.455 CB 1.360 12 residues pruned to eliminate duplicates Z: 10 12.124 2.144 0.724 0.708 0.778 0.667 CB 1.164 10 residues pruned to eliminate duplicates Z: 25 18.767 2.051 0.410 0.596 0.917 0.667 CB 1.318 25 residues pruned to eliminate duplicates Z: 23 10.990 1.760 0.307 0.473 0.864 0.409 CB 1.212 23 residues pruned to eliminate duplicates Z: 23 16.169 1.912 0.497 0.491 0.909 0.455 CB 1.336 23 residues pruned to eliminate duplicates Z: 25 21.093 2.028 0.527 0.562 1.000 0.417 CB 1.308 25 residues pruned to eliminate duplicates Z: 25 17.695 2.035 0.446 0.576 0.875 0.583 CB 1.304 25 residues pruned to eliminate duplicates Z: 30 17.910 1.888 0.443 0.582 0.897 0.517 CB 1.258 30 residues pruned to eliminate duplicates Z: 22 9.686 1.936 0.277 0.479 0.762 0.381 CB 1.146 22 residues pruned to eliminate duplicates Z: 31 22.372 2.072 0.552 0.589 0.867 0.500 CB 1.346 31 residues pruned to eliminate duplicates Z: 28 28.490 2.153 0.537 0.672 0.926 0.630 CB 1.527 32 residues pruned to eliminate duplicates Z: 14 15.456 2.001 0.486 0.642 0.846 0.615 CB 1.492 14 residues pruned to eliminate duplicates Z: 9 12.524 1.892 0.917 0.695 1.000 0.500 CB 1.022 9 residues pruned to eliminate duplicates Z: 19 14.591 1.991 0.459 0.465 0.944 0.556 CB 1.300 19 residues pruned to eliminate duplicates Z: 27 21.102 2.119 0.562 0.576 0.846 0.462 CB 1.374 27 residues pruned to eliminate duplicates Z: 22 14.278 2.020 0.537 0.485 0.810 0.571 CB 1.258 22 residues pruned to eliminate duplicates Z: 30 17.218 1.972 0.499 0.470 0.793 0.552 CB 1.405 30 residues pruned to eliminate duplicates Z: 27 18.513 2.033 0.634 0.548 0.808 0.462 CB 1.291 24 residues pruned to eliminate duplicates Z: 14 8.277 1.821 0.482 0.730 0.769 0.538 CB 0.899 14 residues pruned to eliminate duplicates Z: 31 18.969 1.868 0.742 0.537 0.867 0.600 CB 1.184 31 residues pruned to eliminate duplicates Z: 28 13.284 1.900 0.574 0.428 0.741 0.370 CB 1.243 28 residues pruned to eliminate duplicates Z: 21 13.563 1.924 0.559 0.416 0.800 0.450 CB 1.380 21 residues pruned to eliminate duplicates Z: 6 3.451 1.719 0.658 0.590 0.400 0.200 N 1.242 Z: 14 11.908 1.888 0.602 0.696 1.000 0.538 CB 0.913 17 residues pruned to eliminate duplicates Z: 6 7.560 1.699 0.311 0.794 1.000 0.800 N 1.173 6 residues pruned to eliminate duplicates Z: 10 6.271 1.759 0.176 0.535 0.889 0.778 CB 1.098 7 residues pruned to eliminate duplicates Z: 6 5.417 1.547 0.371 0.643 0.800 0.600 CB 1.249 6 residues pruned to eliminate duplicates Z: 7 10.424 1.814 0.599 0.679 1.000 0.833 CB 1.245 7 residues pruned to eliminate duplicates Z: 8 8.118 1.496 0.728 0.694 0.857 0.714 CB 1.160 7 residues pruned to eliminate duplicates Z: 7 10.565 1.703 0.668 0.832 1.000 0.833 CB 1.139 7 residues pruned to eliminate duplicates Z: 8 9.721 1.827 0.380 0.593 1.000 0.714 CB 1.333 9 residues pruned to eliminate duplicates Z: 10 15.046 2.027 0.268 0.785 0.889 0.778 N 1.709 10 residues pruned to eliminate duplicates Z: 12 10.805 1.973 0.335 0.559 0.818 0.455 CB 1.427 12 residues pruned to eliminate duplicates Z: 12 12.634 1.960 0.207 0.550 1.000 0.545 CB 1.534 12 residues pruned to eliminate duplicates Z: 14 9.392 1.803 0.513 0.509 0.615 0.538 N 1.538 14 residues pruned to eliminate duplicates Z: 12 16.584 1.947 0.398 0.661 1.000 0.455 CB 1.582 12 residues pruned to eliminate duplicates Z: 9 12.626 2.075 0.522 0.668 0.750 0.625 CB 1.614 9 residues pruned to eliminate duplicates Z: 21 9.242 1.891 0.247 0.394 0.800 0.450 CB 1.226 21 residues pruned to eliminate duplicates Z: 18 11.805 1.942 0.428 0.404 0.824 0.529 CB 1.386 18 residues pruned to eliminate duplicates Z: 14 16.005 2.030 0.586 0.437 0.923 0.615 CB 1.594 14 residues pruned to eliminate duplicates Z: 16 14.689 1.971 0.389 0.475 0.933 0.533 CB 1.522 16 residues pruned to eliminate duplicates Z: 17 15.387 1.941 0.759 0.350 0.875 0.688 CB 1.516 15 residues pruned to eliminate duplicates Z: 7 4.762 1.558 0.879 0.265 0.667 0.500 CB 1.302 7 residues pruned to eliminate duplicates Z: 19 14.582 1.924 0.426 0.432 0.889 0.611 CB 1.513 19 residues pruned to eliminate duplicates Z: 19 15.248 1.991 0.609 0.484 0.778 0.611 CB 1.466 15 residues pruned to eliminate duplicates Z: 7 12.977 2.294 0.253 0.754 0.833 0.333 CB 1.765 7 residues pruned to eliminate duplicates Z: 15 8.996 1.970 0.275 0.410 0.786 0.286 CB 1.338 15 residues pruned to eliminate duplicates Z: 13 12.046 2.110 0.189 0.476 1.000 0.500 CB 1.421 14 residues pruned to eliminate duplicates Z: 9 11.740 1.847 0.421 0.772 1.000 0.625 CB 1.243 9 residues pruned to eliminate duplicates Z: 17 12.074 1.992 0.318 0.410 0.938 0.438 CB 1.348 17 residues pruned to eliminate duplicates Z: 15 11.367 1.953 0.360 0.498 0.857 0.500 CB 1.336 15 residues pruned to eliminate duplicates Z: 15 10.259 2.040 0.261 0.419 0.786 0.429 CB 1.475 15 residues pruned to eliminate duplicates Z: 16 10.140 2.019 0.317 0.376 0.867 0.467 CB 1.297 16 residues pruned to eliminate duplicates Z: 18 13.216 1.927 0.467 0.526 0.882 0.529 CB 1.252 24 residues pruned to eliminate duplicates Z: 6 3.206 1.404 0.223 0.357 1.000 0.600 O 0.974 6 residues pruned to eliminate duplicates Z: 11 2.338 1.666 0.003 0.386 0.700 0.200 CB 0.713 Z: 13 7.058 1.548 0.538 0.691 0.833 0.417 CB 0.862 11 residues pruned to eliminate duplicates Z: 8 7.198 1.695 0.511 0.782 0.857 0.571 CB 0.967 8 residues pruned to eliminate duplicates Z: 8 8.071 1.643 0.450 0.774 1.000 0.857 CB 1.005 8 residues pruned to eliminate duplicates Z: 12 8.384 1.728 0.467 0.571 0.818 0.364 CB 1.138 11 residues pruned to eliminate duplicates Z: 11 6.923 1.643 0.401 0.740 0.700 0.500 CB 1.096 12 residues pruned to eliminate duplicates 167 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 26 D: 24 E: 34 F: 9 G: 17 H: 12 I: 32 CC for partial structure against native data = 24.06 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.651, Connect. = 0.749 for dens.mod. cycle 1 = 0.300, Contrast = 0.746, Connect. = 0.768 for dens.mod. cycle 2 = 0.300, Contrast = 0.835, Connect. = 0.789 for dens.mod. cycle 3 = 0.300, Contrast = 0.835, Connect. = 0.791 for dens.mod. cycle 4 = 0.300, Contrast = 0.836, Connect. = 0.793 for dens.mod. cycle 5 = 0.300, Contrast = 0.831, Connect. = 0.796 for dens.mod. cycle 6 = 0.300, Contrast = 0.829, Connect. = 0.797 for dens.mod. cycle 7 = 0.300, Contrast = 0.824, Connect. = 0.798 for dens.mod. cycle 8 = 0.300, Contrast = 0.822, Connect. = 0.799 for dens.mod. cycle 9 = 0.300, Contrast = 0.817, Connect. = 0.800 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1142 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 286 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 14.906 2.085 0.757 0.900 1.000 0.857 CB 1.098 B: 9 11.065 2.051 0.709 0.857 0.875 0.500 CB 0.940 9 residues pruned to eliminate duplicates C: 9 10.712 2.034 0.316 0.779 0.875 0.625 CB 1.264 9 residues pruned to eliminate duplicates D: 10 15.473 2.088 0.406 0.880 1.000 0.889 CB 1.274 E: 11 19.652 2.034 0.589 0.904 1.000 0.900 CB 1.369 10 residues pruned to eliminate duplicates F: 13 18.559 2.015 0.453 0.767 1.000 0.583 CB 1.445 12 residues pruned to eliminate duplicates G: 9 13.596 1.912 0.206 0.829 1.000 0.875 O 1.569 H: 10 18.334 2.035 0.803 0.911 1.000 1.000 CB 1.181 10 residues pruned to eliminate duplicates I: 11 15.013 1.950 0.609 0.830 0.900 0.800 CB 1.265 11 residues pruned to eliminate duplicates J: 13 19.283 1.924 0.450 0.882 1.000 0.917 O 1.443 K: 19 11.242 2.091 0.345 0.374 0.778 0.444 CB 1.385 L: 25 14.924 2.044 0.438 0.422 0.833 0.417 CB 1.349 27 residues pruned to eliminate duplicates M: 7 6.512 1.797 0.689 0.747 0.833 0.667 CB 0.843 7 residues pruned to eliminate duplicates N: 9 12.510 1.879 0.687 0.782 0.750 0.500 CB 1.451 9 residues pruned to eliminate duplicates O: 20 17.371 1.996 0.795 0.634 0.842 0.684 CB 1.166 P: 9 19.683 2.129 0.332 0.814 1.000 0.750 N 1.868 9 residues pruned to eliminate duplicates Q: 10 15.189 2.027 0.428 0.659 0.889 0.667 CA 1.699 R: 9 16.617 1.908 0.661 0.777 0.875 0.750 N 1.659 9 residues pruned to eliminate duplicates S: 10 14.475 1.861 0.704 0.706 0.778 0.667 N 1.622 11 residues pruned to eliminate duplicates T: 8 13.275 2.076 0.249 0.886 1.000 0.714 CB 1.396 8 residues pruned to eliminate duplicates U: 11 18.561 2.080 0.578 0.906 1.000 0.900 CB 1.272 11 residues pruned to eliminate duplicates V: 12 14.155 1.689 0.819 0.750 0.909 0.545 CB 1.222 12 residues pruned to eliminate duplicates W: 14 12.763 1.813 0.455 0.794 0.846 0.538 CB 1.225 9 residues pruned to eliminate duplicates X: 11 15.495 2.031 0.445 0.907 1.000 0.900 CB 1.188 11 residues pruned to eliminate duplicates Y: 21 10.560 1.981 0.330 0.433 0.750 0.550 CB 1.280 6 residues pruned to eliminate duplicates Z: 11 16.282 2.000 0.864 0.887 1.000 1.000 CB 0.996 11 residues pruned to eliminate duplicates Z: 10 11.994 2.046 0.211 0.524 0.889 0.333 N 1.773 10 residues pruned to eliminate duplicates Z: 6 3.226 1.606 0.577 0.273 0.600 0.400 N 1.228 Z: 6 8.455 2.051 0.273 0.846 1.000 0.800 CB 1.076 6 residues pruned to eliminate duplicates Z: 13 10.964 2.078 0.403 0.523 0.750 0.333 CB 1.416 13 residues pruned to eliminate duplicates Z: 8 7.375 1.897 0.450 0.307 0.857 0.571 CB 1.465 Z: 9 12.812 2.037 0.664 0.858 0.875 0.750 CB 1.125 9 residues pruned to eliminate duplicates Z: 9 10.776 1.888 0.444 0.696 0.750 0.500 CB 1.558 9 residues pruned to eliminate duplicates Z: 13 22.636 1.947 0.980 0.884 1.000 0.667 CB 1.225 19 residues pruned to eliminate duplicates Z: 9 6.427 1.859 0.526 0.309 0.875 0.625 CB 1.131 Z: 17 14.059 2.047 0.279 0.522 0.875 0.562 CB 1.501 10 residues pruned to eliminate duplicates Z: 11 9.363 1.745 0.457 0.584 0.900 0.600 CB 1.193 11 residues pruned to eliminate duplicates Z: 13 5.586 1.642 0.346 0.261 0.833 0.500 CB 1.150 9 residues pruned to eliminate duplicates Z: 6 4.487 1.611 0.234 0.447 0.800 0.600 CB 1.333 Z: 11 10.881 1.716 0.509 0.736 0.800 0.400 N 1.344 11 residues pruned to eliminate duplicates Z: 13 15.419 1.740 0.513 0.631 1.000 0.583 CA 1.495 9 residues pruned to eliminate duplicates Z: 8 11.636 1.939 0.430 0.879 1.000 1.000 CB 1.150 8 residues pruned to eliminate duplicates Z: 9 16.078 1.960 0.578 0.765 0.875 0.750 CB 1.661 9 residues pruned to eliminate duplicates Z: 11 6.473 1.886 0.296 0.404 0.800 0.600 CB 1.159 11 residues pruned to eliminate duplicates Z: 11 18.587 2.032 0.523 0.855 1.000 0.900 CB 1.402 11 residues pruned to eliminate duplicates Z: 7 4.563 1.900 0.281 0.524 0.667 0.333 N 1.121 7 residues pruned to eliminate duplicates Z: 9 5.946 1.704 0.658 0.636 0.750 0.375 CB 0.873 Z: 10 4.306 1.715 0.381 0.202 0.778 0.444 CB 1.111 9 residues pruned to eliminate duplicates Z: 20 18.150 2.041 0.728 0.456 0.789 0.526 CB 1.565 20 residues pruned to eliminate duplicates Z: 20 13.267 2.020 0.562 0.371 0.737 0.526 CB 1.503 20 residues pruned to eliminate duplicates Z: 13 13.041 1.945 0.507 0.812 1.000 0.583 CB 0.979 8 residues pruned to eliminate duplicates Z: 9 6.152 1.819 0.412 0.648 0.875 0.500 CB 0.843 Z: 16 19.598 1.870 0.375 0.873 1.000 0.867 CB 1.433 13 residues pruned to eliminate duplicates Z: 7 5.347 1.673 0.330 0.784 0.833 0.667 CB 0.916 5 residues pruned to eliminate duplicates Z: 12 21.185 2.036 0.698 0.895 1.000 0.818 CB 1.324 14 residues pruned to eliminate duplicates Z: 8 12.262 1.972 0.397 0.806 1.000 0.714 CB 1.288 8 residues pruned to eliminate duplicates Z: 8 15.300 1.879 0.559 0.863 1.000 0.857 CB 1.448 8 residues pruned to eliminate duplicates Z: 10 18.723 1.954 0.510 0.818 1.000 0.778 N 1.605 10 residues pruned to eliminate duplicates Z: 8 3.452 1.677 0.154 0.388 0.714 0.429 CB 1.062 Z: 10 14.718 1.724 0.692 0.799 1.000 0.778 N 1.295 10 residues pruned to eliminate duplicates Z: 10 12.330 1.768 0.466 0.835 0.889 0.556 O 1.337 10 residues pruned to eliminate duplicates Z: 15 6.576 1.659 0.002 0.508 0.857 0.714 CB 1.223 Z: 10 4.105 1.722 0.121 0.205 0.778 0.444 CB 1.292 Z: 6 5.936 1.956 0.910 0.298 1.000 0.600 CB 0.890 6 residues pruned to eliminate duplicates Z: 19 16.381 1.983 0.575 0.431 0.833 0.556 CB 1.593 19 residues pruned to eliminate duplicates Z: 16 25.070 1.842 0.804 0.904 1.000 0.867 CB 1.387 18 residues pruned to eliminate duplicates Z: 11 8.033 1.632 0.388 0.738 0.800 0.500 O 1.132 11 residues pruned to eliminate duplicates Z: 15 17.888 1.909 0.521 0.898 0.929 0.857 CB 1.268 15 residues pruned to eliminate duplicates Z: 7 4.662 1.806 0.475 0.685 0.833 0.667 CB 0.723 Z: 9 7.435 1.391 0.826 0.809 1.000 0.625 CB 0.790 Z: 15 12.242 1.910 0.556 0.462 0.786 0.643 CB 1.456 15 residues pruned to eliminate duplicates Z: 8 2.721 1.633 0.070 0.827 1.000 0.714 CB 0.444 8 residues pruned to eliminate duplicates Z: 9 12.569 1.872 0.489 0.800 1.000 0.625 CB 1.227 9 residues pruned to eliminate duplicates Z: 8 8.870 2.151 0.205 0.473 0.857 0.571 CB 1.550 8 residues pruned to eliminate duplicates Z: 11 6.112 1.570 0.492 0.781 0.700 0.700 CB 0.920 23 residues pruned to eliminate duplicates Z: 6 7.787 1.811 0.678 0.791 0.800 0.800 CB 1.110 Z: 14 21.618 1.843 1.187 0.893 0.923 0.769 CB 1.156 13 residues pruned to eliminate duplicates Z: 15 3.882 1.444 0.317 0.211 0.786 0.500 CB 0.977 Z: 22 17.319 2.026 0.366 0.637 0.905 0.619 CB 1.327 22 residues pruned to eliminate duplicates Z: 6 7.272 1.565 0.683 0.714 0.800 0.800 CA 1.271 Z: 7 3.992 1.891 0.205 0.353 0.833 0.500 CB 1.006 7 residues pruned to eliminate duplicates Z: 13 26.790 1.938 1.239 0.893 1.000 0.750 CB 1.279 13 residues pruned to eliminate duplicates Z: 7 4.047 1.949 -0.032 0.763 1.000 0.833 CB 0.693 Z: 6 2.400 1.452 0.034 0.283 0.800 0.600 O 1.141 Z: 8 4.516 1.949 0.112 0.859 1.000 1.000 CB 0.580 Z: 13 3.420 1.730 0.251 0.134 0.667 0.250 CB 1.079 13 residues pruned to eliminate duplicates Z: 6 3.728 1.525 0.469 0.755 0.800 0.800 CB 0.741 Z: 6 3.305 1.852 0.057 0.455 0.600 0.400 CB 1.319 Z: 8 13.031 1.998 0.507 0.675 0.857 0.571 N 1.624 8 residues pruned to eliminate duplicates Z: 11 8.086 1.842 0.712 0.372 0.700 0.300 CB 1.327 11 residues pruned to eliminate duplicates Z: 8 3.258 1.714 0.603 0.222 0.571 0.286 CB 1.087 8 residues pruned to eliminate duplicates Z: 7 3.205 1.833 0.422 0.864 1.000 0.833 CB 0.368 7 residues pruned to eliminate duplicates Z: 8 3.929 1.806 -0.317 0.474 1.000 0.571 CB 1.237 Z: 6 5.626 1.574 0.337 0.529 1.000 0.800 CB 1.163 Z: 6 3.562 1.599 0.278 0.503 0.600 0.400 CB 1.296 Z: 14 10.717 2.087 0.412 0.480 0.846 0.615 CB 1.217 14 residues pruned to eliminate duplicates Z: 10 15.176 1.925 0.781 0.893 1.000 0.889 CB 1.059 10 residues pruned to eliminate duplicates Z: 7 7.395 1.775 0.510 0.468 0.833 0.500 CB 1.397 Z: 13 12.967 1.911 0.430 0.549 0.917 0.667 CB 1.424 13 residues pruned to eliminate duplicates Z: 15 16.651 1.896 0.437 0.884 0.929 0.714 CB 1.271 15 residues pruned to eliminate duplicates Z: 9 3.446 1.593 0.136 0.361 0.750 0.375 CB 1.043 Z: 10 4.201 1.623 0.098 0.400 0.778 0.556 N 1.122 8 residues pruned to eliminate duplicates Z: 8 9.909 2.135 0.414 0.604 0.714 0.429 CB 1.574 8 residues pruned to eliminate duplicates Z: 14 11.453 1.700 0.234 0.899 1.000 0.846 O 1.083 14 residues pruned to eliminate duplicates Z: 7 12.064 1.712 1.075 0.837 0.833 0.667 CB 1.245 Z: 15 12.977 1.744 0.508 0.804 0.857 0.643 CB 1.179 15 residues pruned to eliminate duplicates Z: 10 6.477 1.705 0.420 0.688 0.889 0.667 CB 0.844 6 residues pruned to eliminate duplicates Z: 6 4.357 1.414 0.915 0.469 0.800 0.600 N 0.928 Z: 7 4.249 1.165 0.420 0.814 0.833 0.667 N 0.958 Z: 17 10.679 1.758 0.617 0.552 0.688 0.500 CB 1.299 17 residues pruned to eliminate duplicates Z: 13 20.348 1.890 0.704 0.863 1.000 0.917 CB 1.338 13 residues pruned to eliminate duplicates Z: 8 5.090 1.621 0.668 0.494 0.714 0.429 CB 1.002 6 residues pruned to eliminate duplicates Z: 6 2.593 1.556 0.537 0.291 0.600 0.400 N 1.022 Z: 16 4.973 1.660 0.206 0.306 0.800 0.533 CB 0.994 15 residues pruned to eliminate duplicates Z: 12 4.211 1.564 0.274 0.274 0.727 0.182 N 1.132 Z: 7 3.880 1.537 0.301 0.269 1.000 0.667 CB 1.030 7 residues pruned to eliminate duplicates Z: 8 3.123 1.529 0.218 0.358 0.571 0.429 CB 1.292 6 1.987 1.585 0.447 0.280 0.800 0.600 CB 0.621 ? Z: 17 12.016 1.883 0.234 0.457 0.875 0.562 CB 1.544 17 residues pruned to eliminate duplicates 6 1.909 1.227 0.667 0.308 0.600 0.400 CB 0.861 ? Z: 8 3.854 1.913 0.264 0.209 0.857 0.429 CB 0.991 7 residues pruned to eliminate duplicates Z: 13 5.557 1.790 0.484 0.254 0.667 0.500 CB 1.202 6 1.764 1.312 0.098 0.434 0.800 0.400 CB 0.733 ? Z: 6 2.372 1.492 0.345 0.457 0.600 0.600 C 0.921 Z: 22 11.350 1.853 0.494 0.307 0.762 0.429 N 1.456 22 residues pruned to eliminate duplicates Z: 8 2.832 1.388 0.223 0.365 0.714 0.286 CB 1.020 Z: 13 3.605 1.634 0.234 0.337 0.833 0.417 CB 0.740 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 4.541 1.280 0.594 0.489 1.000 0.857 N 0.851 8 residues pruned to eliminate duplicates Z: 6 3.856 1.429 0.518 0.361 1.000 0.200 N 0.923 6 residues pruned to eliminate duplicates Z: 10 10.516 1.888 0.367 0.601 0.778 0.556 CB 1.587 10 residues pruned to eliminate duplicates Z: 8 11.608 2.015 0.709 0.656 0.714 0.429 CB 1.543 8 residues pruned to eliminate duplicates Z: 9 7.241 1.930 0.335 0.461 0.625 0.375 N 1.654 9 residues pruned to eliminate duplicates Z: 9 10.083 1.911 0.558 0.524 0.750 0.250 CB 1.559 9 residues pruned to eliminate duplicates Z: 8 8.990 1.936 0.350 0.587 0.714 0.429 N 1.674 8 residues pruned to eliminate duplicates Z: 8 6.707 1.927 0.439 0.507 0.714 0.429 CB 1.271 8 residues pruned to eliminate duplicates Z: 18 16.154 1.910 0.493 0.539 0.882 0.412 CB 1.498 18 residues pruned to eliminate duplicates Z: 16 16.179 2.011 0.395 0.646 0.933 0.533 CB 1.393 16 residues pruned to eliminate duplicates Z: 16 14.256 2.015 0.577 0.564 0.733 0.467 N 1.484 42 residues pruned to eliminate duplicates Z: 12 23.691 1.996 0.837 0.803 1.000 0.818 CB 1.495 12 residues pruned to eliminate duplicates Z: 8 23.823 2.223 0.867 0.745 1.000 0.857 CB 1.742 8 residues pruned to eliminate duplicates Z: 16 14.532 1.919 0.629 0.612 0.733 0.400 CB 1.471 16 residues pruned to eliminate duplicates Z: 12 12.730 1.921 0.527 0.611 0.818 0.545 CB 1.440 12 residues pruned to eliminate duplicates Z: 11 18.139 2.089 0.526 0.710 0.900 0.800 CB 1.652 11 residues pruned to eliminate duplicates Z: 21 17.012 1.896 0.429 0.587 0.900 0.500 CB 1.435 21 residues pruned to eliminate duplicates Z: 21 14.648 1.887 0.583 0.470 0.800 0.400 CB 1.413 21 residues pruned to eliminate duplicates Z: 23 19.949 1.868 0.609 0.661 0.909 0.636 CB 1.340 23 residues pruned to eliminate duplicates Z: 20 16.595 1.806 0.578 0.690 0.842 0.684 CB 1.333 20 residues pruned to eliminate duplicates Z: 20 17.703 1.837 0.649 0.680 0.842 0.579 CB 1.349 20 residues pruned to eliminate duplicates Z: 19 22.374 1.863 0.628 0.821 0.944 0.778 CB 1.393 24 residues pruned to eliminate duplicates Z: 19 19.995 1.770 0.576 0.869 0.889 0.500 CB 1.389 19 residues pruned to eliminate duplicates Z: 15 6.898 1.588 0.622 0.402 0.786 0.571 CB 1.010 16 residues pruned to eliminate duplicates Z: 18 19.694 1.914 0.679 0.825 0.824 0.588 CB 1.363 18 residues pruned to eliminate duplicates Z: 12 17.629 1.985 0.763 0.777 0.909 0.545 CB 1.309 17 residues pruned to eliminate duplicates Z: 10 14.723 1.849 1.077 0.689 0.778 0.444 CB 1.382 10 residues pruned to eliminate duplicates Z: 45 24.514 2.006 0.594 0.585 0.864 0.545 CB 1.234 53 residues pruned to eliminate duplicates Z: 14 18.892 1.817 1.021 0.770 0.846 0.615 CB 1.328 14 residues pruned to eliminate duplicates Z: 28 17.205 1.923 0.776 0.506 0.778 0.630 CB 1.239 25 residues pruned to eliminate duplicates Z: 14 20.534 1.909 0.962 0.891 0.923 0.769 CB 1.184 14 residues pruned to eliminate duplicates Z: 17 16.891 2.028 0.864 0.656 0.875 0.688 CB 1.104 17 residues pruned to eliminate duplicates Z: 36 21.178 1.989 0.721 0.473 0.886 0.600 CB 1.214 36 residues pruned to eliminate duplicates Z: 31 15.380 1.882 0.673 0.448 0.800 0.500 CB 1.175 29 residues pruned to eliminate duplicates Z: 16 19.008 1.899 0.629 0.763 1.000 0.867 CB 1.256 16 residues pruned to eliminate duplicates Z: 26 20.441 1.947 0.763 0.550 0.880 0.480 CB 1.289 26 residues pruned to eliminate duplicates Z: 51 26.313 2.027 0.576 0.520 0.880 0.500 CB 1.298 51 residues pruned to eliminate duplicates Z: 16 18.659 1.980 0.851 0.659 0.933 0.667 CB 1.216 16 residues pruned to eliminate duplicates Z: 26 18.079 1.954 0.756 0.556 0.800 0.720 CB 1.248 26 residues pruned to eliminate duplicates Z: 17 3.926 1.848 0.445 0.232 0.562 0.438 CB 0.893 17 residues pruned to eliminate duplicates Z: 14 7.220 1.882 0.457 0.436 0.692 0.462 CB 1.127 14 residues pruned to eliminate duplicates Z: 8 7.418 1.924 0.472 0.341 0.714 0.571 O 1.648 8 residues pruned to eliminate duplicates Z: 21 9.503 1.885 0.623 0.423 0.750 0.500 CB 1.003 22 residues pruned to eliminate duplicates Z: 13 20.559 2.022 0.669 0.818 0.917 0.583 CB 1.456 13 residues pruned to eliminate duplicates Z: 13 19.675 2.149 0.521 0.781 0.917 0.500 CB 1.479 13 residues pruned to eliminate duplicates Z: 12 20.093 2.095 0.716 0.775 0.909 0.636 CB 1.453 12 residues pruned to eliminate duplicates Z: 24 14.868 1.916 0.633 0.500 0.826 0.565 CB 1.199 24 residues pruned to eliminate duplicates Z: 11 13.438 2.047 0.597 0.693 0.800 0.700 CB 1.362 11 residues pruned to eliminate duplicates Z: 15 15.721 2.005 0.577 0.631 0.929 0.571 CB 1.265 15 residues pruned to eliminate duplicates Z: 15 12.648 1.902 0.587 0.573 0.857 0.357 CB 1.218 15 residues pruned to eliminate duplicates Z: 18 11.840 1.918 0.559 0.545 0.824 0.412 CB 1.116 18 residues pruned to eliminate duplicates Z: 29 16.418 2.065 0.470 0.484 0.750 0.500 CB 1.384 29 residues pruned to eliminate duplicates Z: 12 9.718 2.040 0.547 0.471 0.727 0.273 CB 1.314 12 residues pruned to eliminate duplicates Z: 19 15.675 1.983 0.634 0.530 0.889 0.444 CB 1.246 19 residues pruned to eliminate duplicates Z: 17 14.543 2.050 0.420 0.545 0.938 0.562 CB 1.275 17 residues pruned to eliminate duplicates Z: 21 17.109 2.047 0.346 0.662 0.900 0.600 CB 1.327 21 residues pruned to eliminate duplicates Z: 7 13.633 1.916 0.598 0.856 1.000 0.833 CB 1.340 7 residues pruned to eliminate duplicates Z: 29 18.984 2.047 0.668 0.571 0.893 0.536 CB 1.098 29 residues pruned to eliminate duplicates Z: 8 7.163 2.182 0.210 0.478 0.714 0.714 CB 1.468 8 residues pruned to eliminate duplicates Z: 15 13.768 2.181 0.401 0.463 0.857 0.714 CB 1.459 15 residues pruned to eliminate duplicates Z: 20 17.049 1.931 0.550 0.476 0.895 0.632 CB 1.497 20 residues pruned to eliminate duplicates Z: 29 19.072 2.024 0.652 0.504 0.857 0.500 CB 1.253 29 residues pruned to eliminate duplicates Z: 29 22.035 2.041 0.624 0.525 0.893 0.464 CB 1.372 29 residues pruned to eliminate duplicates Z: 13 15.590 2.059 0.693 0.540 0.750 0.500 N 1.656 13 residues pruned to eliminate duplicates Z: 30 23.739 2.077 0.608 0.587 0.897 0.621 CB 1.354 30 residues pruned to eliminate duplicates Z: 27 20.949 2.051 0.599 0.482 0.923 0.423 CB 1.382 27 residues pruned to eliminate duplicates Z: 17 16.079 2.102 0.627 0.503 0.875 0.562 CB 1.340 17 residues pruned to eliminate duplicates Z: 13 11.198 2.015 0.701 0.428 1.000 0.583 CB 1.016 13 residues pruned to eliminate duplicates Z: 33 18.870 2.027 0.540 0.518 0.875 0.438 CB 1.200 33 residues pruned to eliminate duplicates Z: 30 18.047 1.969 0.659 0.525 0.862 0.552 CB 1.161 30 residues pruned to eliminate duplicates Z: 9 6.243 1.820 0.655 0.394 0.625 0.250 N 1.311 9 residues pruned to eliminate duplicates Z: 29 18.019 2.036 0.565 0.454 0.893 0.357 CB 1.255 29 residues pruned to eliminate duplicates Z: 31 21.607 2.032 0.579 0.500 0.933 0.567 CB 1.317 31 residues pruned to eliminate duplicates Z: 21 11.270 2.010 0.399 0.348 0.800 0.500 CB 1.320 21 residues pruned to eliminate duplicates Z: 9 7.932 1.647 0.548 0.614 0.875 0.750 CB 1.128 Z: 7 10.305 1.676 0.777 0.804 1.000 0.833 CB 1.084 8 residues pruned to eliminate duplicates Z: 6 7.573 1.726 0.580 0.797 0.800 0.800 N 1.197 6 residues pruned to eliminate duplicates Z: 7 10.540 1.699 0.716 0.811 1.000 0.833 CB 1.126 7 residues pruned to eliminate duplicates Z: 12 3.834 1.596 0.290 0.370 0.818 0.455 CB 0.789 9 residues pruned to eliminate duplicates Z: 8 11.945 1.626 0.730 0.691 1.000 0.857 N 1.347 11 residues pruned to eliminate duplicates Z: 7 4.990 1.457 0.760 0.497 0.833 0.667 N 0.956 6 residues pruned to eliminate duplicates Z: 11 12.292 2.000 0.328 0.713 0.900 0.500 CB 1.341 11 residues pruned to eliminate duplicates Z: 15 6.415 2.060 0.104 0.386 0.643 0.286 CB 1.323 15 residues pruned to eliminate duplicates Z: 10 9.236 2.092 0.417 0.418 0.667 0.111 N 1.697 10 residues pruned to eliminate duplicates Z: 22 13.356 2.101 0.374 0.396 0.810 0.476 CB 1.393 22 residues pruned to eliminate duplicates Z: 20 11.143 2.023 0.296 0.466 0.842 0.474 CB 1.199 18 residues pruned to eliminate duplicates Z: 10 10.376 1.865 0.208 0.627 1.000 0.444 CB 1.362 10 residues pruned to eliminate duplicates Z: 17 11.411 2.187 0.172 0.435 0.875 0.438 CB 1.361 20 residues pruned to eliminate duplicates Z: 10 7.707 1.944 0.427 0.509 0.778 0.333 CB 1.181 10 residues pruned to eliminate duplicates Z: 20 12.069 2.014 0.328 0.416 0.842 0.526 CB 1.342 18 residues pruned to eliminate duplicates Z: 9 8.092 1.996 0.376 0.402 0.750 0.500 CB 1.541 9 residues pruned to eliminate duplicates Z: 20 14.319 2.097 0.518 0.417 0.842 0.368 CB 1.337 20 residues pruned to eliminate duplicates Z: 19 11.646 2.134 0.371 0.439 0.722 0.444 CB 1.384 19 residues pruned to eliminate duplicates Z: 8 2.895 1.427 0.244 0.309 0.714 0.429 N 1.068 8 residues pruned to eliminate duplicates Z: 10 7.716 1.830 0.534 0.613 0.889 0.444 CB 0.926 Z: 9 5.617 1.681 0.310 0.779 1.000 0.500 CB 0.705 10 residues pruned to eliminate duplicates Z: 7 6.122 1.908 0.321 0.651 0.833 0.333 CB 1.034 7 residues pruned to eliminate duplicates Z: 14 6.889 1.782 0.412 0.441 0.769 0.385 CB 1.049 32 residues pruned to eliminate duplicates Z: 9 7.955 1.811 0.548 0.716 0.750 0.500 CB 1.100 9 residues pruned to eliminate duplicates Z: 14 8.414 1.611 0.571 0.743 0.846 0.462 CB 0.877 9 residues pruned to eliminate duplicates Z: 9 4.135 1.655 0.887 0.666 0.750 0.375 CB 0.535 9 residues pruned to eliminate duplicates Z: 15 3.796 1.649 0.547 0.266 0.714 0.071 CB 0.726 15 residues pruned to eliminate duplicates Z: 14 17.693 2.009 0.488 0.525 1.000 0.615 CB 1.601 14 residues pruned to eliminate duplicates Z: 13 17.780 2.059 0.636 0.495 0.917 0.417 CB 1.671 13 residues pruned to eliminate duplicates Z: 12 14.721 1.874 0.568 0.550 0.909 0.545 O 1.582 19 residues pruned to eliminate duplicates Z: 10 16.071 2.121 0.793 0.576 0.778 0.556 N 1.683 10 residues pruned to eliminate duplicates Z: 18 15.512 1.976 0.521 0.447 0.765 0.471 CB 1.730 18 residues pruned to eliminate duplicates Z: 13 15.456 2.046 0.471 0.467 0.833 0.333 N 1.840 13 residues pruned to eliminate duplicates Z: 13 16.782 2.077 0.394 0.435 1.000 0.583 CB 1.791 13 residues pruned to eliminate duplicates Z: 19 17.147 1.974 0.684 0.475 0.833 0.500 CB 1.497 19 residues pruned to eliminate duplicates Z: 16 15.442 2.141 0.549 0.457 0.867 0.600 CB 1.450 16 residues pruned to eliminate duplicates Z: 20 12.042 1.943 0.419 0.365 0.789 0.474 CB 1.467 20 residues pruned to eliminate duplicates Z: 22 14.105 2.033 0.452 0.384 0.857 0.476 CB 1.376 22 residues pruned to eliminate duplicates Z: 23 14.382 1.925 0.500 0.446 0.818 0.455 CB 1.372 23 residues pruned to eliminate duplicates Z: 16 13.160 2.141 0.377 0.452 0.800 0.667 CB 1.515 16 residues pruned to eliminate duplicates Z: 6 5.166 2.101 0.124 0.326 0.800 0.400 CB 1.481 6 residues pruned to eliminate duplicates Z: 6 6.216 2.090 0.348 0.398 0.800 0.600 CB 1.374 6 residues pruned to eliminate duplicates Z: 9 6.829 1.940 0.552 0.417 0.750 0.500 CB 1.165 9 residues pruned to eliminate duplicates Z: 11 9.336 2.066 0.367 0.483 0.700 0.600 CB 1.519 11 residues pruned to eliminate duplicates Z: 16 7.476 1.957 0.292 0.314 0.667 0.400 N 1.406 12 residues pruned to eliminate duplicates Z: 9 4.359 1.357 0.795 0.393 0.750 0.500 CB 0.944 Z: 6 2.673 1.248 1.136 0.327 0.600 0.200 N 0.903 6 residues pruned to eliminate duplicates Z: 14 3.524 1.549 0.310 0.197 0.846 0.385 CB 0.816 11 residues pruned to eliminate duplicates 171 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 57 D: 9 E: 15 F: 24 G: 52 CC for partial structure against native data = 22.69 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.643, Connect. = 0.747 for dens.mod. cycle 1 = 0.300, Contrast = 0.736, Connect. = 0.766 for dens.mod. cycle 2 = 0.300, Contrast = 0.826, Connect. = 0.791 for dens.mod. cycle 3 = 0.300, Contrast = 0.828, Connect. = 0.793 for dens.mod. cycle 4 = 0.300, Contrast = 0.830, Connect. = 0.795 for dens.mod. cycle 5 = 0.300, Contrast = 0.827, Connect. = 0.796 for dens.mod. cycle 6 = 0.300, Contrast = 0.825, Connect. = 0.797 for dens.mod. cycle 7 = 0.300, Contrast = 0.822, Connect. = 0.798 for dens.mod. cycle 8 = 0.300, Contrast = 0.818, Connect. = 0.800 for dens.mod. cycle 9 = 0.300, Contrast = 0.815, Connect. = 0.801 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1144 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 279 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 11.434 1.908 0.454 0.781 1.000 0.500 CB 1.314 B: 12 21.976 2.071 0.516 0.891 1.000 0.909 CB 1.518 C: 20 19.418 2.083 0.620 0.512 0.842 0.526 CB 1.548 D: 11 16.849 2.156 0.428 0.888 1.000 0.900 CB 1.247 E: 10 13.038 2.087 0.791 0.814 0.778 0.556 CB 1.138 10 residues pruned to eliminate duplicates F: 9 11.233 1.821 0.294 0.829 0.875 0.875 O 1.450 9 residues pruned to eliminate duplicates G: 12 15.301 1.986 0.731 0.854 1.000 0.818 CB 0.990 H: 11 19.767 2.005 1.057 0.900 1.000 1.000 CB 1.083 11 residues pruned to eliminate duplicates I: 19 8.392 1.928 0.406 0.371 0.722 0.389 CB 1.160 19 residues pruned to eliminate duplicates J: 25 16.655 2.021 0.812 0.525 0.750 0.583 CB 1.208 12 residues pruned to eliminate duplicates K: 11 15.468 1.832 0.891 0.878 1.000 0.900 CB 1.025 11 residues pruned to eliminate duplicates L: 11 18.901 2.153 0.527 0.893 1.000 0.800 CB 1.305 11 residues pruned to eliminate duplicates M: 12 22.041 2.069 0.645 0.854 0.909 0.727 CB 1.587 12 residues pruned to eliminate duplicates N: 13 15.198 1.986 0.695 0.789 0.833 0.583 CB 1.214 13 residues pruned to eliminate duplicates O: 14 17.680 1.958 0.543 0.895 0.923 0.846 CB 1.260 14 residues pruned to eliminate duplicates P: 21 13.015 2.014 0.342 0.403 0.850 0.300 CB 1.402 Q: 12 15.581 2.015 0.499 0.797 1.000 0.636 CB 1.199 12 residues pruned to eliminate duplicates R: 11 11.733 1.674 0.600 0.685 0.800 0.700 O 1.461 S: 13 17.733 1.982 0.571 0.886 0.917 0.917 CB 1.294 13 residues pruned to eliminate duplicates T: 11 15.592 2.091 0.409 0.681 0.800 0.400 N 1.771 11 residues pruned to eliminate duplicates U: 11 18.032 1.928 0.480 0.822 1.000 0.900 CB 1.512 11 residues pruned to eliminate duplicates V: 20 12.643 2.023 0.407 0.440 0.842 0.368 CB 1.288 20 residues pruned to eliminate duplicates W: 19 17.114 2.099 0.529 0.530 0.833 0.556 CB 1.465 19 residues pruned to eliminate duplicates X: 9 13.544 1.983 0.388 0.656 1.000 0.500 CB 1.505 9 residues pruned to eliminate duplicates Y: 14 10.206 1.647 0.618 0.753 0.846 0.538 CB 1.001 12 residues pruned to eliminate duplicates Z: 8 3.576 1.805 0.265 0.198 0.714 0.429 CB 1.187 Z: 10 19.883 2.087 0.731 0.869 1.000 0.778 CB 1.340 10 residues pruned to eliminate duplicates Z: 13 10.082 1.935 0.248 0.476 0.833 0.667 CB 1.482 13 residues pruned to eliminate duplicates Z: 13 9.787 1.698 0.716 0.805 0.583 0.417 CB 1.274 14 residues pruned to eliminate duplicates Z: 11 17.580 2.115 0.670 0.876 1.000 0.800 CB 1.144 11 residues pruned to eliminate duplicates Z: 7 13.774 2.096 0.348 0.869 1.000 1.000 CB 1.454 7 residues pruned to eliminate duplicates Z: 6 6.138 2.070 0.161 0.664 0.800 0.400 CB 1.228 6 residues pruned to eliminate duplicates Z: 11 6.618 1.885 0.438 0.283 0.700 0.500 CB 1.408 11 residues pruned to eliminate duplicates Z: 10 14.895 1.882 0.506 0.814 0.889 0.556 N 1.500 10 residues pruned to eliminate duplicates Z: 11 3.784 1.739 0.823 0.559 0.600 0.400 CB 0.594 Z: 18 17.476 1.918 0.821 0.807 0.824 0.471 CB 1.127 13 residues pruned to eliminate duplicates Z: 9 12.622 2.032 0.348 0.624 0.875 0.625 N 1.656 9 residues pruned to eliminate duplicates Z: 9 4.349 1.573 0.520 0.319 0.625 0.250 C 1.256 Z: 14 7.545 1.985 -0.089 0.476 0.846 0.308 CB 1.401 14 residues pruned to eliminate duplicates Z: 15 24.495 2.044 0.579 0.900 1.000 0.643 CB 1.449 17 residues pruned to eliminate duplicates Z: 9 14.864 1.970 0.809 0.887 1.000 0.875 CB 1.064 9 residues pruned to eliminate duplicates Z: 17 19.007 1.917 0.699 0.853 0.875 0.562 CB 1.232 17 residues pruned to eliminate duplicates Z: 14 16.731 1.965 0.808 0.834 1.000 0.923 CB 0.979 14 residues pruned to eliminate duplicates Z: 8 10.228 1.727 0.851 0.845 0.857 0.571 CB 1.049 8 residues pruned to eliminate duplicates Z: 6 4.532 1.842 0.382 0.589 0.800 0.600 CB 0.913 Z: 7 6.902 1.738 0.218 0.865 1.000 0.500 CB 0.975 Z: 7 4.852 1.451 0.768 0.657 0.667 0.500 CB 1.001 Z: 15 9.825 2.067 0.280 0.500 0.714 0.429 CB 1.390 15 residues pruned to eliminate duplicates Z: 18 12.040 2.140 0.417 0.429 0.824 0.412 CB 1.258 19 residues pruned to eliminate duplicates Z: 7 13.240 2.142 0.366 0.840 1.000 0.667 CB 1.379 7 residues pruned to eliminate duplicates Z: 15 19.296 1.867 0.864 0.864 1.000 0.857 CB 1.086 21 residues pruned to eliminate duplicates Z: 13 22.189 1.928 0.704 0.857 1.000 0.667 CB 1.436 14 residues pruned to eliminate duplicates Z: 6 6.306 1.900 0.192 0.400 1.000 0.600 CB 1.384 Z: 18 21.973 1.922 0.486 0.890 0.941 0.824 CB 1.426 17 residues pruned to eliminate duplicates Z: 6 4.400 1.620 0.552 0.291 0.800 0.400 N 1.236 Z: 15 9.797 1.660 0.503 0.750 0.714 0.500 CB 1.176 13 residues pruned to eliminate duplicates Z: 15 10.712 1.854 0.426 0.520 0.857 0.643 CB 1.239 13 residues pruned to eliminate duplicates Z: 10 19.314 2.008 0.814 0.747 0.889 0.667 N 1.594 10 residues pruned to eliminate duplicates Z: 17 16.573 2.058 0.589 0.559 0.938 0.500 CB 1.276 17 residues pruned to eliminate duplicates Z: 6 5.784 1.837 0.375 0.523 0.800 0.600 CB 1.251 Z: 10 6.635 1.710 0.446 0.379 0.778 0.444 N 1.309 9 residues pruned to eliminate duplicates Z: 12 19.391 1.882 0.682 0.758 0.909 0.545 CB 1.614 12 residues pruned to eliminate duplicates Z: 7 12.089 1.729 0.744 0.891 1.000 1.000 CB 1.176 7 residues pruned to eliminate duplicates Z: 8 4.677 1.547 0.165 0.395 0.857 0.429 O 1.279 Z: 10 15.956 2.096 0.614 0.721 0.778 0.778 N 1.655 10 residues pruned to eliminate duplicates Z: 8 10.376 1.731 0.329 0.780 1.000 0.857 N 1.332 Z: 7 5.736 1.704 0.292 0.552 0.833 0.500 CB 1.213 Z: 8 4.891 1.743 0.793 0.201 0.714 0.429 CB 1.181 Z: 12 9.993 1.770 0.851 0.791 0.727 0.636 CB 0.980 12 residues pruned to eliminate duplicates Z: 7 4.637 1.706 0.609 0.608 0.667 0.333 CB 0.934 4 residues pruned to eliminate duplicates Z: 24 19.972 2.069 0.513 0.480 0.913 0.522 CB 1.488 20 residues pruned to eliminate duplicates Z: 16 7.693 1.722 0.293 0.279 0.933 0.400 CB 1.228 9 residues pruned to eliminate duplicates Z: 14 10.758 1.917 0.582 0.524 0.615 0.462 N 1.562 14 residues pruned to eliminate duplicates 6 1.526 1.138 0.045 0.379 1.000 0.800 N 0.652 ? Z: 10 7.775 1.938 0.219 0.453 0.778 0.556 CB 1.481 10 residues pruned to eliminate duplicates Z: 9 7.333 1.827 0.254 0.687 0.875 0.500 CB 1.089 9 residues pruned to eliminate duplicates Z: 6 4.658 1.517 0.236 0.637 0.800 0.400 CB 1.222 Z: 6 2.925 1.710 1.181 0.103 0.400 0.200 O 1.453 Z: 8 4.514 1.707 0.232 0.739 0.857 0.714 CB 0.763 Z: 8 20.961 2.264 0.438 0.762 1.000 0.571 CB 1.928 8 residues pruned to eliminate duplicates Z: 22 12.161 1.748 0.601 0.391 0.810 0.381 CB 1.314 22 residues pruned to eliminate duplicates Z: 7 3.873 1.688 0.226 0.643 0.833 0.500 CB 0.802 Z: 12 14.785 1.956 0.547 0.793 0.818 0.636 CB 1.393 12 residues pruned to eliminate duplicates Z: 18 11.198 1.934 0.525 0.413 0.824 0.353 CB 1.225 8 residues pruned to eliminate duplicates Z: 6 2.775 1.845 0.333 0.796 1.000 1.000 CB 0.389 Z: 6 2.950 1.758 0.602 0.494 0.400 0.400 CB 1.177 Z: 7 3.324 1.430 0.840 0.315 0.667 0.500 CB 0.949 Z: 10 5.957 1.581 0.441 0.770 0.889 0.667 CB 0.772 3 residues pruned to eliminate duplicates Z: 9 5.886 1.869 0.062 0.741 0.875 0.750 CB 0.966 Z: 7 4.969 1.621 0.087 0.825 1.000 0.667 CB 0.869 7 residues pruned to eliminate duplicates Z: 7 7.911 1.904 0.210 0.613 0.833 0.667 N 1.512 9 residues pruned to eliminate duplicates Z: 10 5.014 1.462 0.562 0.361 0.778 0.444 N 1.093 Z: 6 2.206 1.718 0.170 0.165 0.600 0.400 CB 1.230 Z: 7 6.367 1.805 0.266 0.619 1.000 0.667 CB 1.016 7 residues pruned to eliminate duplicates Z: 7 3.460 1.447 0.830 0.374 0.667 0.333 N 0.915 Z: 11 7.274 1.598 0.904 0.404 0.700 0.500 N 1.195 Z: 9 5.199 1.756 0.720 0.844 0.875 0.875 CB 0.518 Z: 11 6.176 1.787 0.253 0.448 0.800 0.300 CB 1.150 11 residues pruned to eliminate duplicates Z: 8 4.007 1.248 0.516 0.682 0.857 0.286 N 0.790 Z: 15 10.436 1.583 0.841 0.842 0.786 0.500 CB 0.908 15 residues pruned to eliminate duplicates Z: 34 15.371 1.922 0.446 0.484 0.758 0.424 CB 1.291 27 residues pruned to eliminate duplicates Z: 6 3.050 1.607 0.624 0.270 0.800 0.400 CB 0.848 4 residues pruned to eliminate duplicates Z: 16 9.115 2.141 0.213 0.352 0.733 0.600 CB 1.450 16 residues pruned to eliminate duplicates Z: 8 4.570 1.652 0.382 0.861 1.000 0.571 CB 0.556 Z: 9 15.098 1.995 0.457 0.733 0.875 0.375 N 1.702 9 residues pruned to eliminate duplicates Z: 13 3.510 1.556 0.220 0.156 0.750 0.417 CB 1.085 Z: 6 3.196 1.447 0.734 0.320 0.600 0.400 N 1.157 Z: 7 3.604 1.439 0.805 0.327 0.500 0.333 N 1.369 Z: 11 7.865 1.869 0.644 0.362 0.700 0.700 N 1.341 11 residues pruned to eliminate duplicates Z: 10 7.230 1.577 0.495 0.635 0.778 0.333 O 1.158 10 residues pruned to eliminate duplicates Z: 10 4.474 1.769 0.584 0.208 0.667 0.222 CB 1.127 10 residues pruned to eliminate duplicates Z: 8 5.931 1.772 0.208 0.577 0.857 0.286 CB 1.135 6 residues pruned to eliminate duplicates Z: 7 2.505 1.533 0.280 0.263 0.667 0.500 N 1.024 7 residues pruned to eliminate duplicates Z: 6 5.233 1.719 0.187 0.607 1.000 0.800 CB 1.036 6 residues pruned to eliminate duplicates Z: 8 3.269 1.823 -0.048 0.255 0.857 0.286 CB 1.099 8 residues pruned to eliminate duplicates Z: 9 5.049 1.497 0.677 0.348 0.750 0.250 CB 1.118 6 1.917 1.070 0.117 0.650 1.000 0.600 CB 0.624 ? Z: 7 5.146 1.557 0.691 0.396 0.833 0.667 CB 1.069 Z: 6 3.338 1.345 0.791 0.484 0.800 0.600 CB 0.787 6 residues pruned to eliminate duplicates Z: 11 5.409 1.704 0.246 0.376 0.800 0.600 CB 1.149 Z: 13 5.196 1.882 0.373 0.244 0.583 0.250 CB 1.338 13 residues pruned to eliminate duplicates Z: 8 2.591 1.468 0.105 0.089 0.857 0.286 CB 1.194 Z: 16 7.801 1.749 0.363 0.325 0.800 0.333 CB 1.280 16 residues pruned to eliminate duplicates Z: 13 5.340 1.876 0.549 0.296 0.667 0.417 CB 0.999 13 residues pruned to eliminate duplicates Z: 9 6.808 1.507 0.491 0.531 0.875 0.500 CB 1.188 Using tripeptides from previous cycle as seeds 7 1.690 1.521 0.647 0.172 0.500 0.167 CB 0.821 ? Z: 10 2.172 1.557 0.177 0.094 0.667 0.111 CB 0.999 6 1.479 1.412 -0.248 0.297 0.800 0.400 N 0.977 ? Z: 14 16.438 1.959 0.571 0.793 0.923 0.769 CB 1.241 14 residues pruned to eliminate duplicates Z: 17 15.114 2.006 0.398 0.667 0.938 0.562 CB 1.231 17 residues pruned to eliminate duplicates Z: 16 14.358 2.002 0.536 0.634 0.933 0.600 CB 1.139 16 residues pruned to eliminate duplicates Z: 23 13.317 1.865 0.389 0.515 0.909 0.455 CB 1.187 23 residues pruned to eliminate duplicates Z: 17 14.170 2.007 0.363 0.647 0.812 0.500 CB 1.390 17 residues pruned to eliminate duplicates Z: 15 16.067 2.059 0.507 0.685 0.857 0.714 CB 1.362 15 residues pruned to eliminate duplicates Z: 13 8.086 1.880 0.311 0.512 0.917 0.417 CB 1.021 13 residues pruned to eliminate duplicates Z: 13 14.392 2.130 0.452 0.803 0.917 0.583 CB 1.125 13 residues pruned to eliminate duplicates Z: 7 9.163 1.984 0.932 0.598 1.000 0.667 CB 0.889 7 residues pruned to eliminate duplicates Z: 23 7.952 1.762 0.406 0.310 0.773 0.409 CB 1.094 23 residues pruned to eliminate duplicates Z: 9 4.970 1.951 0.145 0.413 0.750 0.500 CB 1.148 9 residues pruned to eliminate duplicates Z: 15 16.230 2.064 0.456 0.709 0.929 0.571 CB 1.286 15 residues pruned to eliminate duplicates Z: 26 17.259 1.923 0.532 0.575 0.920 0.520 CB 1.185 26 residues pruned to eliminate duplicates Z: 11 5.809 1.859 0.307 0.384 0.800 0.400 CB 1.070 11 residues pruned to eliminate duplicates Z: 25 15.014 1.947 0.344 0.511 0.875 0.667 CB 1.324 25 residues pruned to eliminate duplicates Z: 15 8.372 1.916 0.113 0.456 0.929 0.571 CB 1.183 15 residues pruned to eliminate duplicates Z: 21 14.407 2.033 0.458 0.653 0.850 0.550 CB 1.109 21 residues pruned to eliminate duplicates Z: 27 18.727 2.028 0.520 0.584 0.846 0.462 CB 1.299 34 residues pruned to eliminate duplicates Z: 6 7.641 1.835 0.841 0.794 1.000 0.600 CB 0.782 6 residues pruned to eliminate duplicates Z: 27 18.277 2.037 0.530 0.576 0.846 0.538 CB 1.264 27 residues pruned to eliminate duplicates Z: 6 9.944 2.069 0.601 0.779 0.800 0.600 CB 1.312 6 residues pruned to eliminate duplicates Z: 7 5.844 1.806 0.516 0.788 1.000 0.500 CB 0.677 7 residues pruned to eliminate duplicates Z: 9 6.232 1.846 0.328 0.433 0.875 0.375 CB 1.101 10 residues pruned to eliminate duplicates Z: 6 5.448 1.756 0.378 0.638 1.000 0.400 CB 0.885 6 residues pruned to eliminate duplicates Z: 12 7.640 1.843 0.419 0.339 0.727 0.364 CB 1.443 12 residues pruned to eliminate duplicates Z: 16 6.968 1.676 0.719 0.323 0.600 0.200 N 1.265 45 residues pruned to eliminate duplicates Z: 7 7.267 1.800 0.041 0.676 1.000 0.333 O 1.347 7 residues pruned to eliminate duplicates Z: 10 6.105 1.724 0.615 0.443 0.667 0.444 N 1.163 10 residues pruned to eliminate duplicates Z: 24 18.361 1.933 0.839 0.543 0.826 0.391 CB 1.249 26 residues pruned to eliminate duplicates Z: 6 2.664 1.571 0.529 0.271 0.800 0.400 CB 0.804 6 residues pruned to eliminate duplicates Z: 12 7.512 1.761 0.531 0.500 0.818 0.455 CB 1.026 12 residues pruned to eliminate duplicates Z: 12 5.653 1.848 0.651 0.409 0.636 0.455 CB 0.966 12 residues pruned to eliminate duplicates Z: 12 19.314 2.032 0.889 0.773 0.909 0.455 CB 1.310 12 residues pruned to eliminate duplicates Z: 26 9.577 1.892 0.573 0.367 0.680 0.440 CB 1.092 26 residues pruned to eliminate duplicates Z: 16 12.006 1.839 0.991 0.502 0.733 0.467 CB 1.152 16 residues pruned to eliminate duplicates Z: 16 15.578 2.015 0.808 0.563 0.733 0.467 CB 1.415 16 residues pruned to eliminate duplicates Z: 18 14.666 1.924 0.787 0.595 0.706 0.529 CB 1.338 18 residues pruned to eliminate duplicates Z: 31 18.701 1.952 0.676 0.525 0.800 0.533 CB 1.273 31 residues pruned to eliminate duplicates Z: 26 20.190 2.001 0.813 0.537 0.880 0.520 CB 1.220 17 residues pruned to eliminate duplicates Z: 14 19.751 1.995 0.743 0.844 1.000 0.769 CB 1.172 14 residues pruned to eliminate duplicates Z: 56 22.250 1.970 0.576 0.436 0.873 0.436 CB 1.183 56 residues pruned to eliminate duplicates Z: 16 13.065 1.994 0.764 0.535 0.733 0.333 CB 1.263 16 residues pruned to eliminate duplicates Z: 6 7.805 1.797 0.939 0.349 1.000 0.400 CB 1.179 6 residues pruned to eliminate duplicates Z: 26 16.030 2.003 0.607 0.548 0.800 0.600 CB 1.188 25 residues pruned to eliminate duplicates Z: 8 4.812 1.626 0.285 0.470 1.000 0.429 N 0.897 6 residues pruned to eliminate duplicates Z: 9 10.552 1.711 0.510 0.712 0.875 0.750 N 1.361 9 residues pruned to eliminate duplicates Z: 6 7.052 1.471 0.577 0.816 1.000 1.000 N 1.033 6 residues pruned to eliminate duplicates Z: 8 12.159 1.795 0.468 0.744 1.000 0.714 N 1.402 8 residues pruned to eliminate duplicates Z: 10 10.189 1.688 0.543 0.486 1.000 0.667 CB 1.323 10 residues pruned to eliminate duplicates Z: 11 8.523 1.767 0.472 0.440 0.900 0.500 CB 1.226 11 residues pruned to eliminate duplicates Z: 26 12.864 1.752 0.729 0.396 0.880 0.360 CB 1.077 18 residues pruned to eliminate duplicates Z: 9 12.275 1.695 0.715 0.670 1.000 0.750 CB 1.276 8 residues pruned to eliminate duplicates Z: 9 6.863 1.642 0.534 0.664 0.750 0.375 CB 1.103 Z: 8 7.249 1.713 0.356 0.754 0.857 0.571 CB 1.098 8 residues pruned to eliminate duplicates Z: 7 4.673 1.663 0.284 0.825 0.833 0.833 CB 0.809 7 residues pruned to eliminate duplicates Z: 9 5.002 1.611 0.111 0.733 0.875 0.625 CB 0.916 9 residues pruned to eliminate duplicates Z: 11 4.219 1.719 0.067 0.582 0.800 0.400 CB 0.840 7 residues pruned to eliminate duplicates Z: 13 4.274 1.392 -0.022 0.696 0.833 0.583 CB 0.910 13 residues pruned to eliminate duplicates Z: 6 2.672 1.641 0.112 0.660 0.600 0.200 CB 0.941 6 residues pruned to eliminate duplicates Z: 8 2.062 1.444 0.485 0.503 0.429 0.143 N 0.845 Z: 9 4.897 1.581 0.400 0.756 0.750 0.250 CB 0.830 22 residues pruned to eliminate duplicates Z: 6 5.122 1.555 0.251 0.769 1.000 0.400 CB 0.928 6 residues pruned to eliminate duplicates Z: 6 2.006 1.594 0.253 0.418 0.600 0.000 O 0.816 6 residues pruned to eliminate duplicates Z: 6 2.856 1.526 0.058 0.670 0.800 0.000 N 0.845 6 residues pruned to eliminate duplicates Z: 15 13.208 1.945 0.455 0.478 0.786 0.500 N 1.623 15 residues pruned to eliminate duplicates Z: 15 15.261 1.970 0.503 0.537 0.786 0.429 N 1.690 15 residues pruned to eliminate duplicates Z: 15 14.004 2.073 0.438 0.507 0.714 0.500 CB 1.745 15 residues pruned to eliminate duplicates Z: 19 17.069 2.141 0.559 0.464 0.833 0.500 CB 1.500 19 residues pruned to eliminate duplicates Z: 19 17.278 2.043 0.575 0.472 0.889 0.500 CB 1.465 19 residues pruned to eliminate duplicates Z: 20 16.032 2.132 0.553 0.477 0.737 0.474 CB 1.543 20 residues pruned to eliminate duplicates Z: 13 20.253 2.206 0.478 0.552 0.917 0.417 CB 1.858 13 residues pruned to eliminate duplicates Z: 11 17.641 2.037 0.328 0.734 1.000 0.600 N 1.670 11 residues pruned to eliminate duplicates Z: 19 16.339 2.204 0.434 0.509 0.778 0.556 CB 1.552 19 residues pruned to eliminate duplicates Z: 19 19.037 2.189 0.454 0.495 0.944 0.500 CB 1.501 19 residues pruned to eliminate duplicates Z: 18 20.882 2.193 0.569 0.525 0.941 0.647 CB 1.525 18 residues pruned to eliminate duplicates Z: 6 3.207 1.890 0.197 0.377 1.000 0.400 CB 0.723 6 residues pruned to eliminate duplicates Z: 22 16.629 2.089 0.721 0.425 0.762 0.381 CB 1.432 22 residues pruned to eliminate duplicates Z: 20 21.485 2.144 0.611 0.523 0.895 0.421 CB 1.559 24 residues pruned to eliminate duplicates Z: 6 3.810 1.662 0.696 0.382 0.600 0.400 N 1.142 6 residues pruned to eliminate duplicates Z: 20 16.821 2.178 0.514 0.503 0.737 0.632 CB 1.585 20 residues pruned to eliminate duplicates Z: 19 16.658 2.134 0.437 0.539 0.778 0.667 CB 1.584 19 residues pruned to eliminate duplicates Z: 24 19.655 2.105 0.558 0.482 0.826 0.522 CB 1.541 24 residues pruned to eliminate duplicates Z: 10 6.073 1.719 0.332 0.517 0.667 0.000 CB 1.304 10 residues pruned to eliminate duplicates Z: 8 8.521 2.152 0.233 0.578 0.714 0.000 CB 1.576 9 residues pruned to eliminate duplicates Z: 8 7.655 2.332 0.086 0.559 0.714 0.429 CB 1.511 8 residues pruned to eliminate duplicates Z: 21 13.627 2.022 0.274 0.446 0.900 0.400 CB 1.389 19 residues pruned to eliminate duplicates Z: 9 7.760 1.908 0.110 0.788 1.000 0.500 CB 1.006 9 residues pruned to eliminate duplicates Z: 16 11.510 2.041 0.206 0.520 0.867 0.333 CB 1.366 15 residues pruned to eliminate duplicates Z: 6 9.351 2.223 0.264 0.714 0.800 0.600 CB 1.533 6 residues pruned to eliminate duplicates Z: 20 13.272 2.036 0.266 0.452 0.842 0.526 CB 1.474 20 residues pruned to eliminate duplicates Z: 20 16.530 2.071 0.324 0.512 0.895 0.421 CB 1.527 21 residues pruned to eliminate duplicates Z: 9 10.257 1.893 0.647 0.537 0.875 0.625 CB 1.282 9 residues pruned to eliminate duplicates Z: 18 14.233 2.162 0.439 0.486 0.824 0.412 CB 1.367 18 residues pruned to eliminate duplicates Z: 19 17.184 2.162 0.402 0.501 0.889 0.389 CB 1.502 19 residues pruned to eliminate duplicates Z: 8 3.596 1.429 0.603 0.397 0.714 0.571 N 0.926 Z: 8 8.333 1.596 0.699 0.652 0.857 0.286 O 1.176 8 residues pruned to eliminate duplicates Z: 6 5.009 1.842 0.494 0.481 0.600 0.400 CB 1.383 6 residues pruned to eliminate duplicates Z: 6 5.587 1.923 0.550 0.454 0.800 0.600 CB 1.098 6 residues pruned to eliminate duplicates Z: 7 4.308 1.823 0.370 0.304 0.667 0.167 CB 1.314 7 residues pruned to eliminate duplicates Z: 18 11.223 2.003 0.356 0.559 0.706 0.529 CB 1.340 18 residues pruned to eliminate duplicates Z: 18 12.853 2.028 0.490 0.552 0.765 0.353 CB 1.283 18 residues pruned to eliminate duplicates Z: 16 13.473 2.087 0.542 0.537 0.733 0.467 CB 1.421 30 residues pruned to eliminate duplicates Z: 13 18.275 1.958 0.897 0.852 0.917 0.667 CB 1.146 13 residues pruned to eliminate duplicates Z: 20 11.869 1.903 0.363 0.515 0.842 0.579 CB 1.229 20 residues pruned to eliminate duplicates Z: 15 17.492 2.019 0.708 0.577 0.857 0.643 N 1.469 22 residues pruned to eliminate duplicates Z: 17 24.925 1.963 0.631 0.892 1.000 0.750 CB 1.398 16 residues pruned to eliminate duplicates Z: 11 25.264 2.116 0.684 0.921 1.000 1.000 CB 1.578 11 residues pruned to eliminate duplicates Z: 14 11.468 1.836 0.513 0.600 0.846 0.615 CB 1.230 14 residues pruned to eliminate duplicates Z: 14 21.846 1.976 0.647 0.833 0.923 0.692 CB 1.513 14 residues pruned to eliminate duplicates Z: 17 22.364 1.961 0.447 0.802 1.000 0.750 CB 1.513 17 residues pruned to eliminate duplicates Z: 17 22.687 1.967 0.470 0.835 0.938 0.812 CB 1.566 17 residues pruned to eliminate duplicates Z: 27 19.175 1.859 0.414 0.621 0.923 0.731 CB 1.382 17 residues pruned to eliminate duplicates Z: 9 14.242 1.805 0.839 0.901 0.875 0.625 CB 1.238 9 residues pruned to eliminate duplicates Z: 21 14.540 1.927 0.443 0.456 0.900 0.600 CB 1.359 21 residues pruned to eliminate duplicates Z: 16 13.923 1.970 0.433 0.659 0.800 0.667 CB 1.374 16 residues pruned to eliminate duplicates Z: 12 7.998 1.768 0.451 0.362 0.909 0.545 CB 1.200 12 residues pruned to eliminate duplicates Z: 13 7.528 1.747 0.527 0.374 0.833 0.417 CB 1.118 13 residues pruned to eliminate duplicates Z: 22 16.788 1.859 0.579 0.575 0.905 0.619 CB 1.283 26 residues pruned to eliminate duplicates 172 residues left after pruning, divided into chains as follows: A: 7 B: 13 C: 6 D: 8 E: 15 F: 20 G: 9 H: 23 I: 7 J: 64 CC for partial structure against native data = 22.18 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.634, Connect. = 0.747 for dens.mod. cycle 1 = 0.300, Contrast = 0.729, Connect. = 0.767 for dens.mod. cycle 2 = 0.300, Contrast = 0.816, Connect. = 0.791 for dens.mod. cycle 3 = 0.300, Contrast = 0.816, Connect. = 0.793 for dens.mod. cycle 4 = 0.300, Contrast = 0.816, Connect. = 0.795 for dens.mod. cycle 5 = 0.300, Contrast = 0.813, Connect. = 0.796 for dens.mod. cycle 6 = 0.300, Contrast = 0.811, Connect. = 0.798 for dens.mod. cycle 7 = 0.300, Contrast = 0.808, Connect. = 0.799 for dens.mod. cycle 8 = 0.300, Contrast = 0.805, Connect. = 0.801 for dens.mod. cycle 9 = 0.300, Contrast = 0.802, Connect. = 0.801 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1136 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 282 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 25.882 2.145 0.617 0.875 1.000 0.800 CB 1.717 B: 12 21.722 1.970 0.680 0.849 1.000 0.636 CB 1.467 11 residues pruned to eliminate duplicates C: 12 17.845 2.066 0.634 0.810 0.909 0.364 CB 1.338 12 residues pruned to eliminate duplicates D: 16 21.722 2.045 0.433 0.913 1.000 0.933 CB 1.354 E: 26 14.462 2.050 0.531 0.556 0.760 0.560 CB 1.149 F: 18 20.766 1.966 0.535 0.846 1.000 0.706 CB 1.240 18 residues pruned to eliminate duplicates G: 9 6.563 1.764 0.756 0.682 0.625 0.625 CB 1.013 9 residues pruned to eliminate duplicates H: 13 12.567 1.891 0.784 0.833 0.917 0.500 CB 0.880 13 residues pruned to eliminate duplicates I: 20 13.549 1.983 0.558 0.458 0.789 0.579 CB 1.329 J: 19 15.179 2.144 0.449 0.565 0.722 0.667 CB 1.497 18 residues pruned to eliminate duplicates K: 11 11.694 2.037 0.172 0.772 0.900 0.800 CB 1.353 11 residues pruned to eliminate duplicates L: 13 23.084 2.089 0.615 0.773 1.000 0.333 CB 1.551 13 residues pruned to eliminate duplicates M: 10 12.274 2.092 0.379 0.792 0.889 0.444 CB 1.235 10 residues pruned to eliminate duplicates N: 24 12.026 2.035 0.279 0.480 0.783 0.609 CB 1.257 25 residues pruned to eliminate duplicates O: 9 14.582 2.053 0.771 0.625 0.750 0.625 O 1.681 9 residues pruned to eliminate duplicates P: 10 24.020 2.213 0.584 0.885 1.000 1.000 CB 1.650 10 residues pruned to eliminate duplicates Q: 18 23.324 1.973 0.605 0.881 1.000 0.824 CB 1.293 16 residues pruned to eliminate duplicates R: 8 6.072 2.001 0.926 0.212 0.571 0.429 CB 1.464 S: 12 16.113 1.914 0.622 0.692 0.818 0.636 O 1.604 12 residues pruned to eliminate duplicates T: 19 10.882 1.997 0.402 0.416 0.778 0.333 CB 1.285 U: 6 10.820 1.860 0.696 0.808 0.800 0.800 CB 1.465 V: 13 20.367 2.034 0.865 0.884 1.000 0.917 CB 1.119 21 residues pruned to eliminate duplicates W: 9 5.606 1.943 0.531 0.241 0.750 0.500 CB 1.198 9 residues pruned to eliminate duplicates X: 11 22.847 2.164 0.743 0.914 1.000 0.900 CB 1.354 12 residues pruned to eliminate duplicates Y: 10 20.158 2.208 0.355 0.893 1.000 0.889 CB 1.612 10 residues pruned to eliminate duplicates Z: 12 17.636 2.065 0.899 0.872 1.000 0.727 CB 0.988 12 residues pruned to eliminate duplicates Z: 9 15.554 2.104 0.385 0.723 0.875 0.625 N 1.764 9 residues pruned to eliminate duplicates Z: 7 12.512 2.174 0.788 0.897 1.000 0.833 CB 0.941 7 residues pruned to eliminate duplicates Z: 6 4.424 1.619 0.355 0.467 1.000 0.600 CB 0.932 Z: 11 23.968 2.118 0.898 0.933 1.000 1.000 CB 1.316 11 residues pruned to eliminate duplicates Z: 7 5.677 1.786 0.405 0.451 0.833 0.500 CB 1.166 Z: 9 16.875 1.855 0.464 0.854 1.000 0.875 O 1.622 9 residues pruned to eliminate duplicates Z: 12 21.089 2.041 0.559 0.861 1.000 0.909 CB 1.468 12 residues pruned to eliminate duplicates Z: 19 18.019 2.148 0.554 0.558 0.778 0.667 CB 1.546 21 residues pruned to eliminate duplicates Z: 11 21.619 2.246 0.482 0.880 1.000 0.900 CB 1.489 11 residues pruned to eliminate duplicates Z: 8 4.136 1.623 0.444 0.268 0.714 0.429 CB 1.216 Z: 11 13.392 1.762 0.490 0.723 0.900 0.500 N 1.466 11 residues pruned to eliminate duplicates Z: 6 4.777 1.943 0.625 0.829 1.000 0.600 CB 0.509 Z: 8 5.008 1.520 0.583 0.350 0.714 0.571 N 1.296 Z: 6 3.136 1.842 0.439 0.740 0.600 0.600 CB 0.711 Z: 6 6.035 1.800 0.551 0.729 1.000 0.600 CB 0.787 6 residues pruned to eliminate duplicates Z: 13 7.976 1.759 0.930 0.687 0.667 0.500 CB 0.857 13 residues pruned to eliminate duplicates Z: 10 15.903 2.151 0.509 0.821 0.889 0.556 CB 1.390 10 residues pruned to eliminate duplicates Z: 15 17.619 1.910 0.785 0.858 1.000 0.786 CB 1.017 13 residues pruned to eliminate duplicates Z: 27 13.951 1.997 0.505 0.491 0.731 0.615 CB 1.257 19 residues pruned to eliminate duplicates Z: 11 15.038 1.979 0.538 0.822 1.000 0.800 CB 1.182 11 residues pruned to eliminate duplicates Z: 7 4.311 1.515 0.687 0.631 0.833 0.667 CB 0.731 Z: 31 10.892 1.804 0.393 0.425 0.767 0.367 CB 1.116 21 residues pruned to eliminate duplicates Z: 8 4.388 1.682 0.691 0.440 0.714 0.286 CB 0.868 6 residues pruned to eliminate duplicates Z: 18 23.172 1.987 0.894 0.876 0.882 0.588 CB 1.230 18 residues pruned to eliminate duplicates Z: 11 16.001 2.145 0.690 0.784 0.800 0.500 CB 1.359 11 residues pruned to eliminate duplicates Z: 7 6.741 1.915 1.033 0.586 0.833 0.500 CB 0.781 Z: 7 7.829 1.839 0.671 0.837 0.833 0.667 CB 0.934 7 residues pruned to eliminate duplicates Z: 23 16.757 1.948 0.768 0.474 0.864 0.636 CB 1.233 23 residues pruned to eliminate duplicates Z: 7 6.437 1.675 0.526 0.689 0.667 0.667 CB 1.297 7 residues pruned to eliminate duplicates Z: 8 5.661 1.662 0.491 0.400 0.714 0.286 O 1.344 Z: 6 8.882 1.884 0.621 0.519 1.000 0.600 CB 1.277 Z: 10 6.975 2.086 0.203 0.394 0.778 0.667 CB 1.333 10 residues pruned to eliminate duplicates Z: 6 5.332 1.774 0.707 0.478 0.800 0.400 N 1.006 8 residues pruned to eliminate duplicates Z: 8 3.293 1.621 -0.096 0.379 0.857 0.429 O 1.128 Z: 25 12.572 2.030 0.407 0.341 0.750 0.458 CB 1.424 25 residues pruned to eliminate duplicates Z: 7 6.886 1.944 0.521 0.545 1.000 0.833 CB 0.910 7 residues pruned to eliminate duplicates Z: 6 3.210 1.816 0.806 0.827 0.800 0.600 CB 0.412 5 residues pruned to eliminate duplicates Z: 14 9.741 1.931 0.500 0.397 0.769 0.615 CB 1.351 11 residues pruned to eliminate duplicates Z: 7 3.754 1.617 0.731 0.250 0.667 0.333 CB 1.095 Z: 6 3.862 1.546 0.542 0.241 0.800 0.400 O 1.223 Z: 11 6.623 1.619 0.664 0.751 0.800 0.700 CB 0.777 Z: 7 4.874 1.640 0.540 0.467 0.667 0.500 N 1.221 7 residues pruned to eliminate duplicates Z: 10 7.138 1.595 0.681 0.697 0.889 0.444 CB 0.834 10 residues pruned to eliminate duplicates Z: 6 6.994 1.728 0.609 0.775 1.000 0.800 CB 0.882 6 residues pruned to eliminate duplicates Z: 6 2.383 1.170 0.682 0.573 0.800 0.400 CB 0.631 Z: 6 3.368 1.641 0.223 0.462 1.000 0.600 CB 0.781 Z: 13 5.367 1.698 0.475 0.305 0.667 0.417 CB 1.153 13 residues pruned to eliminate duplicates Z: 6 4.253 1.424 0.392 0.577 0.800 0.600 C 1.114 Z: 6 4.150 1.614 0.156 0.465 0.800 0.600 CA 1.289 Z: 8 5.372 1.766 0.736 0.309 0.571 0.571 N 1.432 Z: 12 9.609 1.634 0.854 0.719 0.636 0.273 CB 1.234 Z: 7 6.909 1.933 0.464 0.648 0.833 0.667 CB 1.042 14 residues pruned to eliminate duplicates Z: 10 17.100 2.096 0.248 0.881 1.000 1.000 CB 1.579 10 residues pruned to eliminate duplicates Z: 9 6.018 1.748 0.344 0.284 1.000 0.500 CB 1.154 Z: 7 6.398 1.623 0.632 0.484 1.000 0.333 CB 1.002 Z: 7 3.134 1.539 0.188 0.441 0.667 0.167 O 1.116 Z: 8 3.847 1.553 0.465 0.354 0.714 0.429 N 1.047 Z: 7 2.106 1.588 0.442 0.249 0.500 0.333 CB 1.003 Z: 11 2.830 1.472 0.396 0.280 0.600 0.400 CB 0.931 Z: 9 4.272 2.017 -0.186 0.334 0.750 0.625 CB 1.471 9 residues pruned to eliminate duplicates Z: 7 2.754 1.482 0.252 0.339 0.667 0.500 CB 1.083 Z: 11 3.508 1.782 0.293 0.250 0.600 0.200 CB 1.070 11 residues pruned to eliminate duplicates Z: 12 4.505 1.706 0.046 0.401 0.818 0.273 CB 1.033 17 residues pruned to eliminate duplicates Z: 8 10.493 1.716 0.679 0.749 0.857 0.571 CB 1.285 8 residues pruned to eliminate duplicates Z: 6 3.018 1.598 0.338 0.318 1.000 1.000 CB 0.772 Z: 9 11.672 1.559 0.736 0.612 1.000 0.625 CA 1.372 Z: 23 16.619 2.015 0.497 0.377 0.955 0.455 CB 1.402 23 residues pruned to eliminate duplicates Z: 9 4.047 1.730 0.414 0.374 0.750 0.500 CB 0.893 9 residues pruned to eliminate duplicates Z: 11 5.591 1.831 0.939 0.446 0.600 0.300 CB 0.877 Z: 7 5.117 1.873 0.384 0.468 0.833 0.667 CB 0.999 Z: 10 5.426 1.634 0.273 0.490 0.778 0.222 CB 1.129 Z: 9 4.924 1.342 0.467 0.572 0.875 0.250 O 0.943 Z: 9 5.304 1.477 0.210 0.501 1.000 0.500 C 1.049 6 1.745 1.276 0.345 0.281 0.800 0.600 CB 0.728 ? Z: 10 5.346 1.675 0.676 0.247 0.667 0.444 CB 1.274 Z: 9 4.729 1.640 0.385 0.312 0.875 0.500 CB 1.035 Z: 9 5.089 1.648 0.372 0.307 0.750 0.625 CB 1.315 6 1.763 1.146 0.599 0.296 0.800 0.600 O 0.675 ? Z: 7 8.934 1.843 0.572 0.832 1.000 0.833 CB 0.945 Z: 12 3.504 1.614 0.880 0.463 0.545 0.364 CB 0.663 Z: 13 16.098 1.896 0.861 0.763 0.917 0.583 CB 1.137 13 residues pruned to eliminate duplicates Z: 18 9.908 2.022 0.300 0.474 0.882 0.412 CB 1.063 18 residues pruned to eliminate duplicates Z: 7 5.704 1.355 0.695 0.882 1.000 1.000 CB 0.734 Z: 11 6.857 1.578 0.573 0.502 0.700 0.400 CB 1.245 Z: 7 6.652 1.749 0.429 0.620 1.000 0.667 CB 0.970 6 residues pruned to eliminate duplicates Z: 10 3.337 1.509 0.370 0.276 0.667 0.444 CB 1.039 Z: 6 15.493 1.967 0.666 0.737 1.000 0.600 CB 1.709 6 residues pruned to eliminate duplicates Z: 13 4.169 1.532 0.389 0.257 0.667 0.333 CB 1.121 Z: 7 2.627 1.254 1.024 0.310 0.667 0.500 CB 0.782 Z: 12 4.902 1.497 0.395 0.287 0.727 0.455 N 1.237 Z: 10 5.030 1.569 0.347 0.416 0.778 0.333 N 1.113 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 3.206 1.537 0.590 0.271 0.571 0.286 CB 1.124 7 residues pruned to eliminate duplicates Z: 6 2.556 1.534 0.064 0.206 0.800 0.200 N 1.241 6 residues pruned to eliminate duplicates Z: 6 5.036 1.829 0.576 0.424 0.600 0.400 CB 1.409 9 residues pruned to eliminate duplicates Z: 12 10.449 1.598 0.284 0.761 1.000 0.364 CB 1.217 11 residues pruned to eliminate duplicates Z: 8 4.804 1.584 0.359 0.709 0.857 0.571 CB 0.814 8 residues pruned to eliminate duplicates Z: 9 8.128 1.682 0.454 0.511 0.875 0.500 N 1.329 9 residues pruned to eliminate duplicates Z: 6 7.345 1.681 0.266 0.716 1.000 0.600 CB 1.269 6 residues pruned to eliminate duplicates Z: 9 5.437 1.735 0.749 0.704 0.625 0.375 CB 0.842 9 residues pruned to eliminate duplicates Z: 7 4.000 1.629 0.643 0.474 0.833 0.500 CB 0.752 Z: 6 7.890 1.748 1.059 0.838 0.800 0.600 CB 0.915 6 residues pruned to eliminate duplicates Z: 12 3.448 1.460 0.800 0.140 0.727 0.091 CB 0.850 Z: 8 5.462 1.630 0.957 0.711 0.857 0.429 CB 0.624 11 residues pruned to eliminate duplicates Z: 7 6.843 1.389 1.039 0.637 0.833 0.333 CA 1.042 7 residues pruned to eliminate duplicates Z: 6 10.966 1.811 0.636 0.677 1.000 0.600 N 1.407 6 residues pruned to eliminate duplicates Z: 14 7.070 1.670 0.549 0.400 0.923 0.462 CB 0.912 14 residues pruned to eliminate duplicates Z: 9 10.492 1.811 0.693 0.552 0.875 0.625 CB 1.314 9 residues pruned to eliminate duplicates Z: 11 8.229 1.776 0.506 0.412 0.800 0.400 CB 1.334 11 residues pruned to eliminate duplicates Z: 7 4.108 1.532 0.446 0.390 0.833 0.333 CB 1.021 Z: 9 9.467 1.863 0.620 0.735 0.875 0.625 CB 1.026 Z: 9 9.231 1.814 0.705 0.770 0.875 0.625 CB 0.950 9 residues pruned to eliminate duplicates Z: 9 8.827 1.706 1.015 0.755 0.750 0.750 CB 0.964 9 residues pruned to eliminate duplicates Z: 6 2.107 1.642 0.826 0.609 0.600 0.000 CB 0.473 6 residues pruned to eliminate duplicates Z: 12 5.700 1.676 0.315 0.530 0.818 0.182 CB 0.925 Z: 6 2.510 1.645 0.622 0.760 0.600 0.200 CB 0.556 6 residues pruned to eliminate duplicates Z: 15 5.274 1.771 0.438 0.474 0.714 0.214 CB 0.796 Z: 8 8.178 1.702 0.887 0.711 0.714 0.429 O 1.112 8 residues pruned to eliminate duplicates Z: 6 10.680 1.767 0.941 0.631 1.000 0.400 O 1.231 6 residues pruned to eliminate duplicates Z: 12 20.211 2.022 0.393 0.726 1.000 0.545 O 1.764 18 residues pruned to eliminate duplicates Z: 11 22.376 2.068 0.625 0.795 0.900 0.600 N 1.805 11 residues pruned to eliminate duplicates Z: 18 18.582 2.152 0.593 0.491 0.882 0.471 CB 1.503 18 residues pruned to eliminate duplicates Z: 17 17.482 2.130 0.679 0.400 0.875 0.375 CB 1.552 17 residues pruned to eliminate duplicates Z: 24 17.221 2.041 0.260 0.491 0.913 0.522 CB 1.543 24 residues pruned to eliminate duplicates Z: 10 13.256 1.893 0.571 0.696 0.889 0.556 N 1.397 10 residues pruned to eliminate duplicates Z: 20 20.339 2.187 0.573 0.471 0.842 0.421 CB 1.659 20 residues pruned to eliminate duplicates Z: 11 12.254 1.892 0.506 0.664 0.800 0.400 N 1.461 11 residues pruned to eliminate duplicates Z: 22 16.562 2.096 0.562 0.438 0.762 0.476 CB 1.544 22 residues pruned to eliminate duplicates Z: 21 20.156 2.119 0.583 0.497 0.850 0.450 CB 1.586 21 residues pruned to eliminate duplicates Z: 11 12.272 2.027 0.561 0.484 0.800 0.500 CB 1.559 11 residues pruned to eliminate duplicates Z: 18 16.955 2.185 0.490 0.461 0.765 0.471 CB 1.719 18 residues pruned to eliminate duplicates Z: 17 19.429 2.167 0.631 0.543 0.812 0.625 CB 1.622 17 residues pruned to eliminate duplicates Z: 19 15.700 2.161 0.454 0.474 0.889 0.556 CB 1.359 19 residues pruned to eliminate duplicates Z: 17 18.677 2.099 0.612 0.559 0.875 0.500 CB 1.489 17 residues pruned to eliminate duplicates Z: 11 4.481 1.855 0.516 0.322 0.500 0.400 N 1.227 11 residues pruned to eliminate duplicates Z: 13 7.951 2.071 0.275 0.427 0.750 0.583 CB 1.250 12 residues pruned to eliminate duplicates Z: 9 9.679 1.956 0.746 0.404 0.750 0.375 O 1.477 9 residues pruned to eliminate duplicates Z: 19 14.276 2.063 0.352 0.504 0.889 0.444 CB 1.352 18 residues pruned to eliminate duplicates Z: 6 3.596 1.394 1.155 0.251 1.000 0.200 N 0.713 6 residues pruned to eliminate duplicates Z: 26 12.517 1.920 0.501 0.371 0.760 0.360 CB 1.311 19 residues pruned to eliminate duplicates Z: 12 21.769 2.052 0.707 0.838 1.000 0.636 CB 1.401 12 residues pruned to eliminate duplicates Z: 11 8.354 1.918 0.331 0.517 0.700 0.600 CB 1.454 11 residues pruned to eliminate duplicates Z: 16 12.543 1.944 0.625 0.550 0.800 0.667 CB 1.221 16 residues pruned to eliminate duplicates Z: 18 22.155 2.011 0.650 0.796 1.000 0.706 CB 1.251 18 residues pruned to eliminate duplicates Z: 13 20.700 2.097 0.529 0.699 1.000 0.750 CB 1.554 13 residues pruned to eliminate duplicates Z: 11 20.019 2.221 0.762 0.804 0.900 0.800 CB 1.378 11 residues pruned to eliminate duplicates Z: 16 16.758 1.997 0.460 0.650 1.000 0.667 CB 1.290 16 residues pruned to eliminate duplicates Z: 20 22.456 1.963 0.580 0.766 1.000 0.737 CB 1.312 20 residues pruned to eliminate duplicates Z: 17 23.034 2.043 0.710 0.793 1.000 0.750 CB 1.275 17 residues pruned to eliminate duplicates Z: 18 20.506 2.013 0.518 0.783 1.000 0.706 CB 1.268 18 residues pruned to eliminate duplicates Z: 19 14.883 1.954 0.458 0.752 0.889 0.500 CB 1.107 19 residues pruned to eliminate duplicates Z: 16 12.482 1.977 0.395 0.540 0.933 0.600 CB 1.204 16 residues pruned to eliminate duplicates Z: 9 8.079 1.822 0.582 0.480 0.875 0.750 CB 1.156 6 residues pruned to eliminate duplicates Z: 18 28.136 1.962 0.969 0.907 1.000 0.706 CB 1.256 21 residues pruned to eliminate duplicates Z: 6 8.540 1.841 1.114 0.681 1.000 0.800 CB 0.831 6 residues pruned to eliminate duplicates Z: 19 11.462 1.954 0.399 0.561 0.833 0.556 CB 1.118 19 residues pruned to eliminate duplicates Z: 23 12.456 1.881 0.467 0.537 0.864 0.682 CB 1.075 17 residues pruned to eliminate duplicates Z: 6 5.138 1.511 0.417 0.404 1.000 0.600 O 1.186 6 residues pruned to eliminate duplicates Z: 8 5.505 1.677 0.207 0.419 0.857 0.571 CB 1.306 8 residues pruned to eliminate duplicates Z: 11 22.478 2.214 0.563 0.818 1.000 0.700 CB 1.558 11 residues pruned to eliminate duplicates Z: 14 17.230 2.092 0.383 0.739 0.923 0.615 CB 1.445 14 residues pruned to eliminate duplicates Z: 12 16.197 2.141 0.419 0.668 0.909 0.636 CB 1.514 12 residues pruned to eliminate duplicates Z: 12 16.586 2.145 0.495 0.783 0.818 0.364 CB 1.485 12 residues pruned to eliminate duplicates Z: 27 15.323 1.963 0.416 0.499 0.846 0.500 CB 1.278 41 residues pruned to eliminate duplicates Z: 12 21.138 2.011 0.634 0.904 1.000 0.636 CB 1.381 12 residues pruned to eliminate duplicates Z: 14 16.296 2.091 0.579 0.714 0.923 0.385 CB 1.222 14 residues pruned to eliminate duplicates Z: 16 10.549 1.987 0.528 0.573 0.800 0.200 CB 1.045 16 residues pruned to eliminate duplicates Z: 11 19.259 2.144 0.673 0.812 0.900 0.700 CB 1.438 11 residues pruned to eliminate duplicates Z: 13 8.604 2.026 0.390 0.483 0.750 0.250 CB 1.196 13 residues pruned to eliminate duplicates Z: 20 18.251 2.069 0.606 0.663 0.895 0.526 CB 1.211 20 residues pruned to eliminate duplicates Z: 21 14.714 2.028 0.565 0.626 0.800 0.450 CB 1.151 21 residues pruned to eliminate duplicates Z: 19 14.506 2.062 0.501 0.675 0.833 0.444 CB 1.129 19 residues pruned to eliminate duplicates Z: 19 17.584 2.082 0.545 0.687 0.944 0.722 CB 1.149 19 residues pruned to eliminate duplicates Z: 18 9.975 1.869 0.381 0.371 0.824 0.529 CB 1.306 17 residues pruned to eliminate duplicates Z: 6 4.455 1.576 0.548 0.634 1.000 0.600 CB 0.720 6 residues pruned to eliminate duplicates Z: 21 8.393 1.856 0.445 0.333 0.650 0.350 CB 1.293 21 residues pruned to eliminate duplicates Z: 13 8.260 1.845 0.322 0.499 0.833 0.583 CB 1.174 13 residues pruned to eliminate duplicates Z: 20 8.752 1.896 0.313 0.405 0.789 0.421 CB 1.129 20 residues pruned to eliminate duplicates Z: 39 13.544 1.935 0.337 0.351 0.711 0.316 CB 1.406 39 residues pruned to eliminate duplicates Z: 7 5.816 1.941 0.206 0.284 0.833 0.333 CA 1.552 7 residues pruned to eliminate duplicates Z: 7 3.723 1.938 0.177 0.249 0.667 0.500 CB 1.335 7 residues pruned to eliminate duplicates Z: 6 4.233 1.926 0.095 0.294 0.800 0.200 CB 1.414 6 residues pruned to eliminate duplicates Z: 9 4.505 1.859 0.152 0.215 0.750 0.250 N 1.386 9 residues pruned to eliminate duplicates Z: 15 5.149 1.828 0.384 0.164 0.714 0.214 CB 1.146 15 residues pruned to eliminate duplicates Z: 15 8.487 1.861 0.475 0.273 0.714 0.357 CB 1.496 15 residues pruned to eliminate duplicates Z: 6 4.149 1.704 0.215 0.528 0.800 0.400 O 1.090 6 residues pruned to eliminate duplicates Z: 11 5.413 1.766 0.465 0.330 0.600 0.200 CB 1.328 11 residues pruned to eliminate duplicates Z: 9 4.416 1.970 0.257 0.228 0.750 0.375 CB 1.154 9 residues pruned to eliminate duplicates Z: 8 2.953 1.916 0.595 0.357 0.429 0.143 CB 0.995 8 residues pruned to eliminate duplicates Z: 36 11.490 1.933 0.542 0.357 0.600 0.257 CB 1.267 36 residues pruned to eliminate duplicates Z: 32 11.938 1.823 0.472 0.315 0.871 0.419 CB 1.126 32 residues pruned to eliminate duplicates Z: 37 12.910 1.978 0.528 0.392 0.722 0.500 CB 1.105 37 residues pruned to eliminate duplicates Z: 26 13.274 1.988 0.417 0.490 0.800 0.440 CB 1.190 26 residues pruned to eliminate duplicates Z: 22 11.581 1.935 0.697 0.518 0.762 0.619 CB 0.992 22 residues pruned to eliminate duplicates Z: 15 11.749 1.912 0.751 0.602 0.786 0.500 CB 1.083 15 residues pruned to eliminate duplicates Z: 20 12.727 2.035 0.485 0.526 0.789 0.579 CB 1.192 20 residues pruned to eliminate duplicates Z: 19 16.418 2.082 0.645 0.517 0.833 0.667 CB 1.333 20 residues pruned to eliminate duplicates Z: 10 12.373 2.026 0.658 0.745 0.889 0.778 CB 1.110 10 residues pruned to eliminate duplicates Z: 25 14.516 2.075 0.556 0.464 0.750 0.583 CB 1.269 25 residues pruned to eliminate duplicates Z: 25 13.341 2.054 0.558 0.466 0.750 0.542 CB 1.174 25 residues pruned to eliminate duplicates Z: 17 11.672 1.990 0.457 0.486 0.938 0.625 CB 1.089 17 residues pruned to eliminate duplicates Z: 26 13.054 2.053 0.441 0.487 0.720 0.520 CB 1.242 26 residues pruned to eliminate duplicates Z: 22 15.658 2.095 0.494 0.520 0.857 0.571 CB 1.249 22 residues pruned to eliminate duplicates Z: 25 14.749 1.930 0.517 0.484 0.875 0.542 CB 1.195 19 residues pruned to eliminate duplicates Z: 9 5.024 1.700 0.211 0.436 0.875 0.500 N 1.053 9 residues pruned to eliminate duplicates Z: 20 14.063 2.045 0.438 0.533 0.842 0.737 CB 1.261 20 residues pruned to eliminate duplicates Z: 22 14.420 2.011 0.494 0.526 0.857 0.524 CB 1.191 22 residues pruned to eliminate duplicates Z: 25 9.640 1.960 0.414 0.462 0.667 0.292 CB 1.107 25 residues pruned to eliminate duplicates Z: 12 6.615 1.958 0.320 0.416 0.727 0.545 CB 1.159 12 residues pruned to eliminate duplicates 6 1.576 1.829 -0.031 0.331 0.600 0.000 N 0.798 ? Z: 25 10.583 1.781 0.305 0.425 0.833 0.417 CB 1.205 25 residues pruned to eliminate duplicates Z: 17 14.523 2.033 0.402 0.584 0.875 0.750 CB 1.343 17 residues pruned to eliminate duplicates Z: 22 12.284 1.893 0.428 0.467 0.857 0.524 CB 1.197 21 residues pruned to eliminate duplicates Z: 7 7.587 1.858 0.144 0.814 1.000 0.500 CB 1.108 9 residues pruned to eliminate duplicates Z: 6 6.871 1.839 0.503 0.748 0.800 0.400 CB 1.113 6 residues pruned to eliminate duplicates Z: 20 12.832 1.930 0.430 0.495 0.947 0.474 CB 1.133 20 residues pruned to eliminate duplicates 150 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 9 D: 20 E: 24 F: 59 G: 25 CC for partial structure against native data = 20.34 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.665, Connect. = 0.747 for dens.mod. cycle 1 = 0.300, Contrast = 0.767, Connect. = 0.766 for dens.mod. cycle 2 = 0.300, Contrast = 0.842, Connect. = 0.790 for dens.mod. cycle 3 = 0.300, Contrast = 0.833, Connect. = 0.792 for dens.mod. cycle 4 = 0.300, Contrast = 0.828, Connect. = 0.794 for dens.mod. cycle 5 = 0.300, Contrast = 0.819, Connect. = 0.795 for dens.mod. cycle 6 = 0.300, Contrast = 0.815, Connect. = 0.797 for dens.mod. cycle 7 = 0.300, Contrast = 0.808, Connect. = 0.798 for dens.mod. cycle 8 = 0.300, Contrast = 0.805, Connect. = 0.799 for dens.mod. cycle 9 = 0.300, Contrast = 0.800, Connect. = 0.800 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1117 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 277 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 9.056 1.860 0.223 0.800 1.000 0.833 CB 1.250 B: 8 10.650 1.865 0.672 0.714 0.857 0.571 CB 1.240 7 residues pruned to eliminate duplicates C: 13 15.801 1.918 0.908 0.881 0.917 0.750 CB 0.984 D: 16 19.723 2.023 0.462 0.937 1.000 0.933 CB 1.199 12 residues pruned to eliminate duplicates E: 17 13.268 2.145 0.324 0.539 0.875 0.562 CB 1.285 F: 13 9.174 2.116 0.502 0.322 0.750 0.500 CB 1.351 G: 7 12.236 1.924 0.722 0.898 1.000 1.000 CB 1.079 7 residues pruned to eliminate duplicates H: 7 3.669 1.999 0.619 0.242 0.500 0.500 CB 1.247 I: 9 16.275 1.948 0.320 0.888 1.000 0.875 CB 1.611 10 residues pruned to eliminate duplicates J: 6 9.014 1.936 0.325 0.846 1.000 0.600 CB 1.168 6 residues pruned to eliminate duplicates K: 13 19.097 1.961 0.474 0.801 1.000 0.833 CB 1.466 L: 13 12.622 1.837 0.770 0.736 0.667 0.250 CB 1.360 M: 6 10.735 1.719 0.363 0.889 1.000 0.800 O 1.476 6 residues pruned to eliminate duplicates N: 8 7.421 1.953 0.495 0.508 0.714 0.571 CB 1.335 O: 8 13.628 2.025 0.569 0.784 0.857 0.714 CB 1.473 5 residues pruned to eliminate duplicates P: 13 18.262 1.990 0.395 0.785 1.000 0.500 CB 1.478 13 residues pruned to eliminate duplicates Q: 11 19.130 1.978 0.463 0.827 1.000 0.600 CB 1.575 8 residues pruned to eliminate duplicates R: 8 4.459 1.849 0.498 0.743 0.571 0.571 CB 0.856 8 residues pruned to eliminate duplicates S: 6 2.721 1.606 0.370 0.330 0.800 0.600 N 0.833 T: 23 12.617 1.983 0.560 0.337 0.818 0.409 CB 1.271 16 residues pruned to eliminate duplicates U: 11 12.037 2.186 0.633 0.408 0.800 0.600 CB 1.468 11 residues pruned to eliminate duplicates V: 9 11.698 2.072 0.125 0.814 0.875 0.625 CB 1.543 9 residues pruned to eliminate duplicates W: 16 22.868 2.011 0.900 0.859 1.000 0.400 CB 1.137 16 residues pruned to eliminate duplicates X: 7 9.871 2.130 0.424 0.676 0.667 0.333 CB 1.695 7 residues pruned to eliminate duplicates Y: 16 22.193 1.994 0.690 0.931 1.000 0.933 CB 1.188 16 residues pruned to eliminate duplicates Z: 8 13.431 2.070 0.407 0.823 0.857 0.571 O 1.537 8 residues pruned to eliminate duplicates Z: 13 16.836 1.922 0.592 0.749 0.917 0.667 CB 1.386 13 residues pruned to eliminate duplicates Z: 8 8.194 2.004 -0.036 0.852 0.857 0.714 CB 1.384 8 residues pruned to eliminate duplicates Z: 12 11.843 2.047 0.281 0.729 0.818 0.455 CB 1.354 12 residues pruned to eliminate duplicates Z: 6 2.494 1.873 0.598 0.392 0.600 0.600 CB 0.696 Z: 7 9.856 2.116 0.357 0.801 0.833 0.833 CB 1.292 7 residues pruned to eliminate duplicates Z: 12 18.837 1.872 0.875 0.872 0.818 0.727 CB 1.441 13 residues pruned to eliminate duplicates Z: 9 13.089 2.006 0.584 0.811 0.750 0.375 CB 1.481 9 residues pruned to eliminate duplicates Z: 9 4.693 1.720 0.388 0.569 0.875 0.500 CB 0.743 Z: 6 2.929 1.818 -0.013 0.297 0.800 0.400 CB 1.144 Z: 6 5.687 2.178 0.441 0.560 0.800 0.600 CB 0.955 6 residues pruned to eliminate duplicates Z: 14 5.415 1.736 0.739 0.281 0.462 0.385 CB 1.380 Z: 13 8.795 2.037 0.613 0.433 0.750 0.417 CB 1.104 8 residues pruned to eliminate duplicates Z: 14 15.324 1.926 0.634 0.823 1.000 0.846 CB 1.021 13 residues pruned to eliminate duplicates Z: 10 4.829 1.633 0.811 0.501 0.444 0.444 CB 1.223 Z: 19 14.391 2.055 0.456 0.543 0.889 0.556 CB 1.223 20 residues pruned to eliminate duplicates Z: 8 7.051 1.823 0.378 0.834 0.857 0.857 CB 0.928 Z: 13 18.183 1.998 0.533 0.780 1.000 0.833 CB 1.339 13 residues pruned to eliminate duplicates Z: 7 5.479 1.445 0.658 0.720 1.000 0.667 CB 0.766 5 residues pruned to eliminate duplicates Z: 12 15.287 1.913 0.384 0.811 1.000 0.909 CB 1.328 12 residues pruned to eliminate duplicates Z: 12 16.795 2.009 0.394 0.836 1.000 0.909 CB 1.353 12 residues pruned to eliminate duplicates Z: 7 2.643 1.641 0.183 0.258 0.667 0.333 CB 1.101 Z: 11 12.779 1.935 0.290 0.828 1.000 0.500 CB 1.219 11 residues pruned to eliminate duplicates Z: 10 15.945 2.078 0.427 0.849 1.000 0.889 CB 1.329 10 residues pruned to eliminate duplicates Z: 11 10.811 1.730 0.344 0.722 1.000 0.600 CB 1.203 27 residues pruned to eliminate duplicates Z: 8 11.174 1.931 0.447 0.786 1.000 0.714 CB 1.175 8 residues pruned to eliminate duplicates Z: 11 12.621 1.932 0.568 0.782 0.900 0.600 CB 1.142 11 residues pruned to eliminate duplicates Z: 8 12.201 2.094 0.688 0.677 0.857 0.571 CB 1.293 8 residues pruned to eliminate duplicates Z: 10 5.736 1.472 0.338 0.463 0.889 0.333 CB 1.134 Z: 13 6.799 1.838 0.381 0.331 0.750 0.500 CB 1.241 13 residues pruned to eliminate duplicates Z: 9 8.091 1.889 0.315 0.818 1.000 0.750 CB 0.874 10 residues pruned to eliminate duplicates Z: 10 2.867 1.883 0.019 0.243 0.556 0.444 CB 1.206 Z: 9 13.241 2.154 0.532 0.780 0.750 0.500 CB 1.478 9 residues pruned to eliminate duplicates Z: 7 3.616 1.691 0.101 0.666 0.500 0.333 CB 1.360 Z: 9 2.095 1.730 0.190 0.126 0.750 0.375 CB 0.765 9 residues pruned to eliminate duplicates Z: 16 21.752 2.018 0.808 0.875 1.000 0.933 CB 1.119 16 residues pruned to eliminate duplicates Z: 11 16.000 1.975 0.731 0.798 0.900 0.500 CB 1.267 14 residues pruned to eliminate duplicates Z: 7 5.572 1.273 0.797 0.566 0.833 0.667 CB 1.120 Z: 6 6.763 1.913 0.145 0.775 1.000 0.800 CB 1.083 Z: 7 3.290 1.634 0.122 0.390 0.833 0.667 CB 0.989 Z: 6 2.429 1.579 0.539 0.389 0.600 0.400 CB 0.838 Z: 6 3.571 1.504 0.318 0.497 0.800 0.400 CB 1.009 Z: 19 9.996 2.086 0.218 0.471 0.778 0.500 CB 1.228 19 residues pruned to eliminate duplicates Z: 19 14.549 1.963 0.618 0.484 0.889 0.556 CB 1.235 19 residues pruned to eliminate duplicates Z: 9 2.796 2.058 0.164 0.220 0.875 0.625 CB 0.655 19 residues pruned to eliminate duplicates Z: 9 6.217 1.607 0.370 0.867 1.000 0.875 CB 0.731 9 residues pruned to eliminate duplicates Z: 7 3.492 1.139 0.597 0.638 0.833 0.667 CB 0.826 Z: 6 3.456 1.478 0.223 0.495 0.800 0.400 CB 1.074 Z: 8 9.652 1.932 0.825 0.867 1.000 0.714 CB 0.757 Z: 6 3.649 1.679 0.225 0.391 1.000 0.800 CB 0.890 Z: 11 5.096 1.585 0.175 0.220 1.000 0.400 CB 1.202 7 residues pruned to eliminate duplicates Z: 6 5.338 1.556 0.620 0.387 0.800 0.200 CB 1.334 Z: 9 10.235 1.831 0.431 0.540 0.875 0.625 CB 1.518 9 residues pruned to eliminate duplicates Z: 7 2.021 1.597 0.171 0.358 1.000 0.500 CB 0.514 Z: 14 12.462 2.004 0.288 0.575 0.923 0.462 CB 1.350 14 residues pruned to eliminate duplicates Z: 11 8.958 1.723 0.819 0.705 0.800 0.500 CB 0.937 11 residues pruned to eliminate duplicates Z: 6 2.040 1.444 0.354 0.324 0.600 0.400 CB 0.944 Z: 9 11.837 2.023 0.375 0.785 0.875 0.625 CB 1.337 9 residues pruned to eliminate duplicates Z: 6 3.429 1.749 0.802 0.323 0.600 0.400 CB 0.986 Z: 12 20.641 2.046 0.683 0.806 1.000 0.909 CB 1.384 13 residues pruned to eliminate duplicates Z: 6 3.453 1.657 0.105 0.487 1.000 0.800 CB 0.855 Z: 16 17.299 1.866 0.716 0.870 0.933 0.733 CB 1.091 16 residues pruned to eliminate duplicates Z: 23 13.740 1.926 0.498 0.452 0.818 0.364 CB 1.304 22 residues pruned to eliminate duplicates 7 1.301 1.304 0.227 0.156 0.667 0.167 CB 0.760 ? Z: 14 12.030 1.741 0.375 0.786 1.000 0.692 CB 1.084 14 residues pruned to eliminate duplicates Z: 7 6.801 1.445 0.549 0.850 1.000 1.000 CB 0.918 Z: 7 3.545 1.312 0.604 0.248 0.833 0.500 CA 1.103 Z: 14 14.597 1.886 0.320 0.836 1.000 0.846 CB 1.218 14 residues pruned to eliminate duplicates Z: 9 2.093 1.385 0.118 0.343 0.750 0.500 CB 0.756 Z: 6 4.482 1.645 0.463 0.237 0.800 0.200 O 1.412 Z: 15 6.513 1.745 0.590 0.334 0.571 0.357 CB 1.316 15 residues pruned to eliminate duplicates Z: 6 4.500 1.617 0.197 0.305 1.000 0.400 O 1.292 9 1.163 1.615 -0.022 0.217 0.500 0.250 CB 0.726 ? Z: 8 3.228 1.708 0.110 0.307 0.571 0.286 N 1.396 8 residues pruned to eliminate duplicates 7 1.675 1.639 0.202 0.083 0.500 0.333 CB 1.190 ? Z: 7 2.528 1.326 0.415 0.612 0.833 0.333 CB 0.594 Z: 6 3.182 1.605 0.194 0.275 0.800 0.400 CB 1.196 6 residues pruned to eliminate duplicates Z: 9 6.588 1.768 0.535 0.344 0.750 0.250 CB 1.356 8 residues pruned to eliminate duplicates Z: 6 2.380 1.513 0.218 0.567 0.600 0.400 CB 0.902 6 residues pruned to eliminate duplicates Z: 30 12.486 1.969 0.295 0.364 0.828 0.517 CB 1.272 18 residues pruned to eliminate duplicates Z: 14 16.019 1.860 0.889 0.873 0.923 0.769 CB 0.998 20 residues pruned to eliminate duplicates Z: 8 5.577 2.064 0.154 0.406 0.714 0.571 CB 1.367 8 residues pruned to eliminate duplicates Z: 8 2.641 1.662 0.118 0.359 0.714 0.429 CB 0.875 Z: 7 2.435 1.649 -0.083 0.607 1.000 0.500 CB 0.594 7 residues pruned to eliminate duplicates Z: 6 3.637 1.758 0.165 0.556 0.800 0.400 CB 0.940 Z: 9 4.282 1.612 0.078 0.445 0.750 0.625 CB 1.229 Z: 6 2.027 1.396 0.414 0.366 0.600 0.600 CB 0.884 Z: 6 2.803 1.699 0.508 0.124 0.600 0.400 O 1.307 Z: 8 5.936 1.774 0.302 0.413 1.000 0.714 CB 1.064 16 residues pruned to eliminate duplicates Z: 7 2.007 1.626 0.426 0.286 0.500 0.333 CB 0.899 7 residues pruned to eliminate duplicates Z: 10 5.459 1.371 0.354 0.683 1.000 0.222 CB 0.829 Z: 9 5.458 1.773 0.530 0.503 0.875 0.500 CB 0.811 9 residues pruned to eliminate duplicates Z: 6 4.166 1.667 0.434 0.572 0.800 0.400 CB 0.909 Z: 6 4.077 1.105 0.586 0.558 1.000 0.600 O 0.983 Using tripeptides from previous cycle as seeds Z: 6 5.083 1.334 0.806 0.389 1.000 0.600 CB 1.062 5 residues pruned to eliminate duplicates Z: 8 6.101 1.296 0.472 0.753 1.000 0.714 O 0.965 7 residues pruned to eliminate duplicates Z: 9 4.725 1.533 0.248 0.563 0.750 0.375 O 1.095 7 residues pruned to eliminate duplicates Z: 8 12.417 1.607 1.056 0.578 1.000 0.286 N 1.317 10 residues pruned to eliminate duplicates Z: 8 13.263 1.717 0.839 0.523 1.000 0.571 N 1.551 8 residues pruned to eliminate duplicates Z: 8 6.291 1.606 0.470 0.782 0.857 0.714 CB 0.916 Z: 6 4.659 1.707 0.647 0.712 0.600 0.600 CB 1.019 6 residues pruned to eliminate duplicates Z: 8 3.113 1.604 0.677 0.364 0.571 0.286 CB 0.886 6 residues pruned to eliminate duplicates Z: 8 7.430 1.617 0.835 0.750 0.857 0.714 CB 0.883 8 residues pruned to eliminate duplicates Z: 8 7.437 1.645 0.656 0.753 0.857 0.714 CB 0.961 10 residues pruned to eliminate duplicates Z: 11 7.478 1.488 0.558 0.757 0.900 0.600 CB 0.902 8 residues pruned to eliminate duplicates Z: 8 3.334 1.631 0.498 0.697 0.857 0.571 CB 0.503 8 residues pruned to eliminate duplicates Z: 21 14.244 2.022 0.445 0.508 0.950 0.500 CB 1.139 17 residues pruned to eliminate duplicates Z: 13 11.994 1.914 0.163 0.766 0.917 0.583 CB 1.340 13 residues pruned to eliminate duplicates Z: 14 15.601 2.085 0.394 0.624 0.923 0.385 CB 1.435 15 residues pruned to eliminate duplicates Z: 11 16.941 2.050 0.446 0.736 1.000 0.700 CB 1.462 11 residues pruned to eliminate duplicates Z: 23 14.939 2.132 0.392 0.512 0.864 0.636 CB 1.228 23 residues pruned to eliminate duplicates Z: 17 13.844 2.193 0.237 0.458 1.000 0.438 CB 1.333 17 residues pruned to eliminate duplicates Z: 23 18.510 2.163 0.513 0.524 0.818 0.636 CB 1.440 30 residues pruned to eliminate duplicates Z: 10 12.635 1.784 0.757 0.725 0.889 0.667 CB 1.234 10 residues pruned to eliminate duplicates Z: 17 13.547 2.176 0.347 0.563 0.812 0.562 CB 1.337 17 residues pruned to eliminate duplicates Z: 18 16.352 2.193 0.389 0.493 0.941 0.529 CB 1.393 18 residues pruned to eliminate duplicates Z: 11 15.651 2.228 0.443 0.669 0.900 0.400 CB 1.464 11 residues pruned to eliminate duplicates Z: 18 16.039 2.209 0.461 0.465 0.882 0.588 CB 1.415 18 residues pruned to eliminate duplicates Z: 17 13.519 2.177 0.437 0.456 0.875 0.500 CB 1.292 17 residues pruned to eliminate duplicates Z: 11 5.865 2.108 0.381 0.345 0.600 0.600 CB 1.257 11 residues pruned to eliminate duplicates Z: 19 13.065 2.164 0.508 0.505 0.833 0.556 CB 1.127 19 residues pruned to eliminate duplicates Z: 6 4.351 1.709 1.139 0.289 0.600 0.600 N 1.125 Z: 12 13.006 1.956 0.416 0.808 0.909 0.455 CB 1.191 12 residues pruned to eliminate duplicates Z: 9 12.025 2.040 0.370 0.607 0.875 0.500 CB 1.570 9 residues pruned to eliminate duplicates Z: 14 7.546 1.851 0.472 0.486 0.769 0.308 CB 1.012 14 residues pruned to eliminate duplicates Z: 11 9.652 1.987 0.522 0.691 0.600 0.400 CB 1.412 11 residues pruned to eliminate duplicates Z: 9 11.998 1.990 0.492 0.708 0.875 0.500 CB 1.353 9 residues pruned to eliminate duplicates Z: 28 14.612 1.867 0.619 0.456 0.852 0.444 CB 1.143 28 residues pruned to eliminate duplicates Z: 11 7.304 2.087 0.571 0.604 0.900 0.500 CB 0.709 11 residues pruned to eliminate duplicates Z: 12 16.672 2.076 0.882 0.791 0.909 0.545 CB 1.096 12 residues pruned to eliminate duplicates Z: 11 11.420 1.846 0.861 0.671 0.900 0.800 CB 0.997 11 residues pruned to eliminate duplicates Z: 25 13.854 1.833 0.483 0.496 0.833 0.458 CB 1.253 25 residues pruned to eliminate duplicates Z: 22 14.704 1.865 0.584 0.599 0.905 0.571 CB 1.093 22 residues pruned to eliminate duplicates Z: 12 12.243 1.783 0.692 0.680 0.909 0.727 CB 1.141 12 residues pruned to eliminate duplicates Z: 8 11.030 1.754 1.027 0.677 1.000 0.714 CB 0.996 7 residues pruned to eliminate duplicates Z: 9 11.935 1.780 0.659 0.822 1.000 0.875 CB 1.081 9 residues pruned to eliminate duplicates Z: 13 7.934 1.816 0.486 0.460 0.833 0.667 CB 1.061 8 residues pruned to eliminate duplicates Z: 7 5.650 1.841 0.484 0.574 0.833 0.500 CB 0.944 7 residues pruned to eliminate duplicates Z: 10 6.493 1.793 0.610 0.475 0.889 0.333 CB 0.865 10 residues pruned to eliminate duplicates 10 1.738 1.572 0.220 0.155 0.667 0.444 CB 0.692 ? Z: 9 5.051 1.560 0.341 0.359 0.875 0.500 CB 1.136 9 residues pruned to eliminate duplicates Z: 8 5.387 1.668 0.270 0.479 0.714 0.429 CB 1.374 5 residues pruned to eliminate duplicates Z: 13 15.604 2.088 0.418 0.717 0.833 0.667 CB 1.500 13 residues pruned to eliminate duplicates Z: 11 4.868 1.939 0.256 0.264 0.700 0.300 CB 1.182 11 residues pruned to eliminate duplicates Z: 14 5.150 1.777 0.486 0.271 0.615 0.385 CB 1.141 14 residues pruned to eliminate duplicates Z: 17 14.599 1.922 0.496 0.643 0.938 0.562 CB 1.185 12 residues pruned to eliminate duplicates Z: 9 18.542 1.967 0.717 0.794 0.875 0.750 CB 1.713 9 residues pruned to eliminate duplicates Z: 10 20.264 2.067 0.588 0.874 1.000 0.667 CB 1.498 16 residues pruned to eliminate duplicates Z: 13 15.464 1.990 0.447 0.713 0.917 0.667 CB 1.395 13 residues pruned to eliminate duplicates Z: 12 19.497 2.134 0.544 0.777 1.000 0.545 CB 1.397 11 residues pruned to eliminate duplicates Z: 13 17.561 2.006 0.597 0.759 0.917 0.500 CB 1.372 12 residues pruned to eliminate duplicates Z: 11 21.232 1.937 0.983 0.775 1.000 0.600 CB 1.371 11 residues pruned to eliminate duplicates Z: 14 16.458 2.073 0.617 0.697 0.923 0.615 CB 1.232 14 residues pruned to eliminate duplicates Z: 15 14.143 2.046 0.360 0.636 0.857 0.571 CB 1.395 15 residues pruned to eliminate duplicates Z: 24 8.851 1.724 0.432 0.420 0.739 0.435 CB 1.099 24 residues pruned to eliminate duplicates Z: 13 10.368 1.922 0.336 0.621 0.833 0.250 CB 1.247 13 residues pruned to eliminate duplicates Z: 13 5.720 1.804 0.298 0.369 0.750 0.417 CB 1.082 7 residues pruned to eliminate duplicates Z: 11 8.673 1.833 0.214 0.607 1.000 0.600 CB 1.113 24 residues pruned to eliminate duplicates Z: 13 7.922 1.952 0.286 0.282 0.750 0.417 CB 1.553 Z: 7 4.921 1.786 0.217 0.703 0.833 0.333 CB 0.922 7 residues pruned to eliminate duplicates Z: 7 6.699 1.970 0.050 0.342 1.000 0.333 CB 1.572 7 residues pruned to eliminate duplicates Z: 12 5.955 1.789 0.149 0.297 0.818 0.455 CB 1.341 7 residues pruned to eliminate duplicates Z: 8 7.179 1.694 0.442 0.532 0.714 0.571 O 1.507 7 residues pruned to eliminate duplicates Z: 10 5.785 1.717 0.504 0.334 0.778 0.111 CB 1.151 6 residues pruned to eliminate duplicates Z: 13 14.386 1.869 0.655 0.636 0.917 0.250 CB 1.290 23 residues pruned to eliminate duplicates Z: 14 16.569 1.963 0.759 0.814 0.923 0.692 CB 1.098 14 residues pruned to eliminate duplicates Z: 17 10.514 1.984 0.508 0.492 0.688 0.375 CB 1.288 17 residues pruned to eliminate duplicates Z: 15 14.330 1.919 0.670 0.497 0.857 0.500 N 1.398 15 residues pruned to eliminate duplicates Z: 12 12.181 2.050 0.606 0.583 0.727 0.545 N 1.417 12 residues pruned to eliminate duplicates Z: 18 13.529 1.999 0.572 0.480 0.765 0.471 CB 1.394 24 residues pruned to eliminate duplicates Z: 15 12.755 2.014 0.535 0.575 0.786 0.643 CB 1.306 15 residues pruned to eliminate duplicates Z: 10 11.756 1.942 0.443 0.723 0.889 0.667 CB 1.287 10 residues pruned to eliminate duplicates Z: 12 13.772 1.942 0.775 0.657 0.909 0.727 CB 1.145 11 residues pruned to eliminate duplicates Z: 14 15.294 1.943 0.821 0.787 1.000 0.692 CB 0.931 14 residues pruned to eliminate duplicates Z: 14 19.904 2.074 0.993 0.714 0.846 0.462 CB 1.301 14 residues pruned to eliminate duplicates Z: 6 3.475 1.802 0.432 0.100 1.000 0.000 CB 1.004 6 residues pruned to eliminate duplicates Z: 16 8.734 1.984 0.860 0.401 0.667 0.333 CB 1.018 11 residues pruned to eliminate duplicates Z: 12 11.460 1.750 0.604 0.445 1.000 0.727 CB 1.303 12 residues pruned to eliminate duplicates Z: 19 14.277 2.003 0.720 0.501 0.833 0.500 CB 1.170 19 residues pruned to eliminate duplicates Z: 7 7.058 1.958 0.358 0.473 0.833 0.500 CB 1.337 6 residues pruned to eliminate duplicates Z: 10 18.140 2.147 0.346 0.858 1.000 0.444 CB 1.541 10 residues pruned to eliminate duplicates Z: 18 18.364 2.107 0.536 0.569 0.824 0.471 CB 1.563 18 residues pruned to eliminate duplicates Z: 18 19.938 2.152 0.503 0.599 0.882 0.529 CB 1.542 19 residues pruned to eliminate duplicates Z: 11 11.308 2.048 0.028 0.820 0.900 0.500 CB 1.430 11 residues pruned to eliminate duplicates Z: 25 17.440 2.032 0.459 0.461 0.917 0.417 CB 1.363 25 residues pruned to eliminate duplicates Z: 11 11.904 1.948 0.363 0.722 0.800 0.500 CB 1.451 11 residues pruned to eliminate duplicates Z: 21 15.819 1.986 0.578 0.464 0.900 0.450 CB 1.301 23 residues pruned to eliminate duplicates Z: 9 14.891 2.240 0.453 0.776 0.750 0.250 CB 1.691 9 residues pruned to eliminate duplicates Z: 19 14.594 2.094 0.563 0.467 0.778 0.389 CB 1.397 19 residues pruned to eliminate duplicates Z: 17 16.016 2.192 0.457 0.536 0.750 0.500 CB 1.613 17 residues pruned to eliminate duplicates Z: 21 19.718 2.019 0.646 0.467 0.900 0.400 CB 1.524 21 residues pruned to eliminate duplicates Z: 11 14.175 2.148 0.730 0.445 0.800 0.500 CB 1.596 11 residues pruned to eliminate duplicates Z: 12 12.474 1.997 0.754 0.354 0.909 0.455 N 1.383 12 residues pruned to eliminate duplicates Z: 21 15.487 2.029 0.545 0.472 0.850 0.350 CB 1.336 21 residues pruned to eliminate duplicates Z: 17 8.923 1.945 0.488 0.314 0.812 0.438 CB 1.165 17 residues pruned to eliminate duplicates Z: 12 14.232 2.131 0.516 0.434 0.909 0.455 CB 1.565 12 residues pruned to eliminate duplicates Z: 24 14.079 1.851 0.464 0.466 0.783 0.391 CB 1.432 23 residues pruned to eliminate duplicates Z: 6 6.112 1.770 0.633 0.416 0.800 0.400 CB 1.291 6 residues pruned to eliminate duplicates Z: 8 3.808 1.788 0.228 0.284 0.714 0.429 CB 1.171 8 residues pruned to eliminate duplicates Z: 6 3.619 1.848 0.423 0.240 0.600 0.200 CB 1.386 6 residues pruned to eliminate duplicates 149 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 11 D: 23 E: 26 F: 13 G: 37 H: 10 I: 14 CC for partial structure against native data = 19.68 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.651, Connect. = 0.743 for dens.mod. cycle 1 = 0.300, Contrast = 0.746, Connect. = 0.764 for dens.mod. cycle 2 = 0.300, Contrast = 0.819, Connect. = 0.788 for dens.mod. cycle 3 = 0.300, Contrast = 0.810, Connect. = 0.790 for dens.mod. cycle 4 = 0.300, Contrast = 0.806, Connect. = 0.793 for dens.mod. cycle 5 = 0.300, Contrast = 0.798, Connect. = 0.793 for dens.mod. cycle 6 = 0.300, Contrast = 0.792, Connect. = 0.794 for dens.mod. cycle 7 = 0.300, Contrast = 0.786, Connect. = 0.795 for dens.mod. cycle 8 = 0.300, Contrast = 0.781, Connect. = 0.796 for dens.mod. cycle 9 = 0.300, Contrast = 0.776, Connect. = 0.797 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1107 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 281 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 15.042 2.178 0.592 0.837 1.000 0.800 CB 1.452 B: 7 6.231 1.935 0.486 0.770 0.667 0.500 CB 1.045 7 residues pruned to eliminate duplicates C: 7 7.512 2.010 0.184 0.697 0.833 0.833 CB 1.292 7 residues pruned to eliminate duplicates D: 11 11.964 2.040 0.978 0.821 0.900 0.700 CB 0.788 E: 10 14.423 2.152 0.415 0.729 0.889 0.444 CB 1.445 F: 19 16.165 2.116 0.700 0.480 0.778 0.611 CB 1.390 G: 11 15.241 1.774 0.595 0.723 1.000 0.400 N 1.393 10 residues pruned to eliminate duplicates H: 11 14.708 1.972 0.606 0.894 1.000 1.000 CB 1.054 I: 11 16.269 2.139 0.434 0.865 1.000 0.800 CB 1.229 11 residues pruned to eliminate duplicates J: 14 12.512 2.075 0.573 0.438 0.769 0.462 CB 1.474 9 residues pruned to eliminate duplicates K: 6 5.231 2.012 0.571 0.450 0.600 0.600 CB 1.299 L: 19 13.026 2.026 0.489 0.501 0.722 0.444 CB 1.408 15 residues pruned to eliminate duplicates M: 13 16.180 1.992 0.351 0.850 1.000 0.917 CB 1.286 12 residues pruned to eliminate duplicates N: 19 13.222 2.041 0.173 0.448 0.944 0.611 CB 1.453 20 residues pruned to eliminate duplicates O: 19 11.217 1.928 0.770 0.511 0.667 0.444 CB 1.149 9 residues pruned to eliminate duplicates P: 6 10.499 2.059 0.808 0.566 0.800 0.600 N 1.479 6 residues pruned to eliminate duplicates Q: 7 2.192 1.712 0.116 0.244 0.500 0.500 CB 1.259 R: 9 7.017 1.773 0.524 0.609 0.750 0.625 CB 1.104 7 residues pruned to eliminate duplicates S: 8 8.497 1.808 0.089 0.881 1.000 0.714 CB 1.181 8 residues pruned to eliminate duplicates T: 6 2.602 1.746 0.221 0.468 0.600 0.600 CB 0.940 U: 11 12.241 1.728 0.940 0.785 1.000 0.500 CB 0.899 V: 8 6.227 1.892 0.167 0.502 0.714 0.286 CB 1.489 W: 15 8.547 1.984 0.339 0.320 0.857 0.286 CB 1.223 14 residues pruned to eliminate duplicates X: 6 7.043 2.097 0.164 0.636 0.800 0.800 CB 1.419 5 residues pruned to eliminate duplicates Y: 10 6.606 1.671 0.581 0.354 0.778 0.667 CB 1.255 11 residues pruned to eliminate duplicates Z: 11 8.607 1.782 0.288 0.765 0.900 0.900 CB 1.042 Z: 7 3.131 1.913 -0.037 0.560 0.833 0.333 CB 0.786 Z: 11 11.368 1.922 0.395 0.679 0.800 0.400 CB 1.421 11 residues pruned to eliminate duplicates Z: 12 16.935 1.976 0.468 0.910 1.000 1.000 CB 1.248 11 residues pruned to eliminate duplicates Z: 9 5.277 1.757 0.493 0.460 0.750 0.500 CB 0.987 Z: 8 2.664 1.645 0.210 0.490 0.714 0.286 CB 0.715 Z: 12 16.559 2.113 0.350 0.799 1.000 0.727 CB 1.347 12 residues pruned to eliminate duplicates Z: 10 11.876 1.879 0.670 0.606 0.778 0.444 CB 1.467 10 residues pruned to eliminate duplicates Z: 6 3.526 1.713 0.554 0.264 0.600 0.200 CB 1.291 Z: 6 3.665 1.378 0.371 0.483 0.800 0.600 N 1.103 Z: 21 19.162 2.186 0.572 0.544 0.800 0.550 CB 1.493 21 residues pruned to eliminate duplicates Z: 6 2.208 1.727 0.778 0.817 0.800 0.600 CB 0.305 Z: 7 2.291 1.495 -0.049 0.435 0.833 0.500 CB 0.844 Z: 8 11.610 1.736 0.818 0.873 1.000 0.714 CB 1.012 8 residues pruned to eliminate duplicates Z: 10 8.166 2.005 0.414 0.366 0.667 0.444 CB 1.663 10 residues pruned to eliminate duplicates Z: 8 15.581 2.094 0.724 0.740 1.000 0.286 CB 1.316 8 residues pruned to eliminate duplicates Z: 6 2.128 1.665 0.014 0.612 0.800 0.600 CB 0.634 6 residues pruned to eliminate duplicates 6 1.950 1.826 -0.242 0.617 0.800 0.600 CB 0.705 ? Z: 10 4.382 1.726 0.278 0.287 0.667 0.333 CB 1.263 Z: 7 3.780 1.826 -0.129 0.547 1.000 0.500 CB 0.927 Z: 14 16.355 1.967 0.881 0.777 0.923 0.769 CB 1.040 14 residues pruned to eliminate duplicates Z: 11 21.318 1.971 0.701 0.852 1.000 0.800 CB 1.487 12 residues pruned to eliminate duplicates Z: 15 14.284 1.871 0.570 0.914 1.000 0.857 CB 0.920 10 residues pruned to eliminate duplicates Z: 10 10.960 1.936 0.435 0.757 1.000 0.667 CB 1.045 Z: 11 15.496 1.777 0.718 0.785 1.000 0.600 CB 1.249 11 residues pruned to eliminate duplicates 9 1.799 1.543 0.439 0.168 0.375 0.250 CB 1.144 ? Z: 9 7.333 1.954 0.624 0.692 0.750 0.500 CB 0.914 9 residues pruned to eliminate duplicates Z: 13 9.311 1.928 0.268 0.493 0.833 0.417 CB 1.329 13 residues pruned to eliminate duplicates Z: 13 16.486 1.936 0.807 0.822 0.917 0.583 CB 1.122 13 residues pruned to eliminate duplicates Z: 7 2.756 1.436 0.872 0.792 0.833 0.667 CB 0.389 Z: 6 2.095 1.900 0.517 0.821 1.000 1.000 CB 0.246 Z: 8 3.910 1.658 0.679 0.308 0.714 0.286 CB 0.920 Z: 10 3.856 1.755 0.484 0.272 0.667 0.222 CB 0.959 10 residues pruned to eliminate duplicates Z: 7 4.483 1.609 0.069 0.344 1.000 0.833 O 1.259 Z: 6 2.891 1.290 0.476 0.601 0.800 0.400 CB 0.771 Z: 12 18.324 2.022 0.860 0.773 1.000 0.636 CB 1.154 12 residues pruned to eliminate duplicates Z: 7 3.042 1.541 0.420 0.383 0.667 0.333 CB 0.965 Z: 8 5.219 1.841 0.492 0.355 0.571 0.286 C 1.470 8 residues pruned to eliminate duplicates Z: 12 7.487 1.709 0.711 0.788 1.000 0.909 CB 0.600 12 residues pruned to eliminate duplicates Z: 6 3.496 1.668 0.076 0.529 0.800 0.400 CB 1.058 Z: 6 4.569 2.037 0.214 0.389 1.000 0.400 CB 0.929 6 residues pruned to eliminate duplicates Z: 7 3.661 1.677 0.027 0.497 0.833 0.500 CB 1.044 6 residues pruned to eliminate duplicates Z: 6 3.432 1.293 0.442 0.812 0.800 0.600 O 0.784 Z: 6 2.532 1.183 1.026 0.445 0.800 0.400 N 0.625 Z: 6 2.612 1.549 0.577 0.275 0.600 0.400 CB 1.029 Z: 10 7.420 1.521 0.468 0.590 0.889 0.333 CB 1.144 Z: 7 4.101 1.623 0.143 0.512 1.000 0.500 CB 0.892 Z: 12 8.047 1.667 0.047 0.797 1.000 0.636 CB 1.071 11 residues pruned to eliminate duplicates Z: 8 5.633 1.595 0.705 0.417 0.857 0.571 CB 0.996 Z: 7 2.701 1.612 0.260 0.447 0.500 0.333 O 1.147 Z: 6 7.183 1.410 1.008 0.502 1.000 0.800 CB 1.132 Z: 6 2.614 1.333 0.228 0.469 0.800 0.600 N 0.922 Z: 8 7.349 2.075 0.422 0.402 0.714 0.429 CB 1.462 8 residues pruned to eliminate duplicates Z: 20 10.312 2.009 0.439 0.490 0.684 0.421 CB 1.208 20 residues pruned to eliminate duplicates 6 1.741 1.367 0.618 0.450 0.600 0.600 CB 0.618 ? Z: 8 11.335 1.707 0.430 0.652 1.000 0.857 CB 1.524 Z: 17 6.886 1.566 0.496 0.199 0.812 0.438 O 1.293 10 residues pruned to eliminate duplicates 6 1.425 1.553 0.196 0.550 0.800 0.600 O 0.408 ? Z: 11 10.315 1.691 0.494 0.753 1.000 0.800 CB 1.030 13 residues pruned to eliminate duplicates Z: 7 4.799 1.523 0.327 0.405 0.833 0.333 CB 1.286 Z: 6 2.703 1.121 0.532 0.401 0.800 0.400 N 0.977 Z: 7 3.363 1.598 0.204 0.204 0.833 0.500 CB 1.216 Z: 9 4.378 1.357 0.472 0.297 0.875 0.375 O 1.111 Z: 6 4.309 1.577 0.454 0.617 0.600 0.600 N 1.255 Z: 8 4.175 1.737 0.214 0.207 0.714 0.143 CB 1.481 Z: 6 3.088 1.488 0.602 0.351 0.600 0.600 CB 1.135 Z: 6 4.371 1.527 0.872 0.405 0.600 0.600 CB 1.259 6 residues pruned to eliminate duplicates Z: 6 2.902 1.458 0.696 0.541 0.600 0.600 CB 0.840 Z: 8 4.465 1.312 0.655 0.442 0.857 0.571 CB 0.962 Using tripeptides from previous cycle as seeds Z: 8 2.933 1.658 0.304 0.205 0.571 0.286 CB 1.272 7 residues pruned to eliminate duplicates Z: 7 4.850 1.280 0.677 0.465 1.000 0.500 N 0.956 8 residues pruned to eliminate duplicates Z: 7 13.212 1.755 0.846 0.733 1.000 0.333 CB 1.350 7 residues pruned to eliminate duplicates Z: 6 9.755 1.721 0.708 0.710 1.000 0.600 CB 1.227 6 residues pruned to eliminate duplicates Z: 9 7.549 1.628 0.545 0.399 0.875 0.625 N 1.349 9 residues pruned to eliminate duplicates Z: 9 7.502 1.665 0.285 0.398 1.000 0.500 CB 1.380 9 residues pruned to eliminate duplicates Z: 11 7.764 1.640 0.538 0.523 0.900 0.500 CB 1.058 10 residues pruned to eliminate duplicates Z: 7 6.307 1.513 1.244 0.495 0.667 0.167 N 1.144 7 residues pruned to eliminate duplicates Z: 9 7.372 1.822 0.367 0.600 0.750 0.250 CB 1.268 7 residues pruned to eliminate duplicates Z: 11 11.740 1.856 0.382 0.682 0.900 0.500 CB 1.361 12 residues pruned to eliminate duplicates Z: 11 11.789 1.839 0.312 0.719 0.900 0.500 CB 1.408 11 residues pruned to eliminate duplicates Z: 9 7.715 1.863 0.363 0.613 0.750 0.375 N 1.286 9 residues pruned to eliminate duplicates Z: 10 7.017 1.804 0.144 0.616 0.889 0.333 CB 1.143 10 residues pruned to eliminate duplicates Z: 10 9.582 1.822 0.390 0.663 0.778 0.444 CB 1.394 10 residues pruned to eliminate duplicates Z: 9 5.556 1.735 0.033 0.659 1.000 1.000 CB 0.945 9 residues pruned to eliminate duplicates Z: 8 4.240 1.842 0.356 0.457 0.714 0.429 CB 0.939 8 residues pruned to eliminate duplicates Z: 12 4.487 1.576 0.429 0.456 0.636 0.545 CB 0.988 8 residues pruned to eliminate duplicates Z: 13 16.459 1.908 0.444 0.743 1.000 0.583 CB 1.388 12 residues pruned to eliminate duplicates Z: 10 18.281 2.073 0.620 0.790 1.000 0.667 CB 1.407 10 residues pruned to eliminate duplicates Z: 19 16.978 2.078 0.542 0.511 0.889 0.500 CB 1.390 19 residues pruned to eliminate duplicates Z: 18 17.784 2.159 0.551 0.533 0.882 0.412 CB 1.413 18 residues pruned to eliminate duplicates Z: 20 16.408 2.067 0.396 0.507 0.895 0.474 CB 1.448 19 residues pruned to eliminate duplicates Z: 10 17.120 2.025 0.620 0.726 0.889 0.778 CB 1.596 10 residues pruned to eliminate duplicates Z: 18 14.254 2.198 0.512 0.426 0.765 0.471 CB 1.470 18 residues pruned to eliminate duplicates Z: 19 13.133 2.069 0.406 0.428 0.944 0.500 CB 1.214 19 residues pruned to eliminate duplicates Z: 16 18.716 2.225 0.627 0.475 0.933 0.533 CB 1.468 16 residues pruned to eliminate duplicates Z: 16 16.731 2.257 0.470 0.514 0.800 0.533 CB 1.606 20 residues pruned to eliminate duplicates Z: 10 12.032 1.937 0.390 0.565 0.889 0.667 CB 1.573 10 residues pruned to eliminate duplicates Z: 16 18.132 2.267 0.690 0.498 0.800 0.533 CB 1.530 16 residues pruned to eliminate duplicates Z: 7 3.004 1.812 0.486 0.208 0.667 0.333 CB 0.965 7 residues pruned to eliminate duplicates Z: 17 14.399 2.138 0.642 0.432 0.750 0.500 CB 1.466 17 residues pruned to eliminate duplicates Z: 21 19.397 2.222 0.431 0.499 0.900 0.600 CB 1.516 21 residues pruned to eliminate duplicates Z: 24 18.777 2.105 0.434 0.478 0.913 0.522 CB 1.452 24 residues pruned to eliminate duplicates Z: 21 16.381 2.184 0.478 0.510 0.800 0.550 CB 1.404 21 residues pruned to eliminate duplicates Z: 21 19.914 2.227 0.479 0.504 0.900 0.500 CB 1.496 21 residues pruned to eliminate duplicates Z: 6 7.243 2.186 0.405 0.583 0.800 0.800 CB 1.217 6 residues pruned to eliminate duplicates Z: 8 11.505 2.041 0.358 0.785 1.000 0.714 CB 1.221 8 residues pruned to eliminate duplicates Z: 13 11.945 1.822 0.622 0.819 0.833 0.583 CB 1.061 13 residues pruned to eliminate duplicates Z: 7 7.266 2.010 0.391 0.543 0.833 0.833 CB 1.220 6 residues pruned to eliminate duplicates Z: 9 9.481 1.870 0.592 0.886 1.000 0.875 CB 0.813 9 residues pruned to eliminate duplicates Z: 12 12.479 1.986 0.700 0.677 0.909 0.545 CB 1.042 12 residues pruned to eliminate duplicates Z: 10 7.719 1.968 0.327 0.687 0.778 0.667 CB 1.067 10 residues pruned to eliminate duplicates Z: 13 9.935 1.912 0.539 0.595 0.750 0.583 CB 1.187 14 residues pruned to eliminate duplicates Z: 15 14.234 1.883 0.795 0.828 1.000 0.929 CB 0.847 15 residues pruned to eliminate duplicates Z: 6 6.967 1.858 0.974 0.559 0.800 0.400 CB 1.002 6 residues pruned to eliminate duplicates Z: 14 14.076 1.954 0.763 0.839 1.000 0.846 CB 0.846 13 residues pruned to eliminate duplicates Z: 17 14.167 1.758 0.668 0.827 0.875 0.688 CB 1.040 17 residues pruned to eliminate duplicates Z: 13 6.748 1.659 0.633 0.255 0.833 0.417 CB 1.142 13 residues pruned to eliminate duplicates Z: 14 7.057 1.862 0.376 0.305 0.692 0.462 CB 1.371 14 residues pruned to eliminate duplicates Z: 21 11.237 1.861 0.481 0.597 0.950 0.600 CB 0.874 21 residues pruned to eliminate duplicates Z: 17 10.683 1.881 0.401 0.421 1.000 0.625 CB 1.100 17 residues pruned to eliminate duplicates Z: 20 6.568 1.652 0.354 0.278 0.789 0.263 CB 1.096 Z: 7 4.256 1.452 0.611 0.393 0.833 0.333 CA 0.998 7 residues pruned to eliminate duplicates Z: 6 5.322 1.645 0.299 0.535 0.800 0.400 CB 1.345 19 residues pruned to eliminate duplicates Z: 9 21.553 2.177 0.540 0.858 1.000 0.750 CB 1.674 10 residues pruned to eliminate duplicates Z: 13 18.886 1.974 0.564 0.844 1.000 0.750 CB 1.314 12 residues pruned to eliminate duplicates Z: 11 16.575 2.136 0.318 0.905 1.000 0.900 CB 1.325 11 residues pruned to eliminate duplicates Z: 14 14.548 1.991 0.687 0.672 0.923 0.615 CB 1.111 14 residues pruned to eliminate duplicates Z: 11 18.911 1.926 0.762 0.815 1.000 0.500 CB 1.340 11 residues pruned to eliminate duplicates Z: 12 17.527 2.097 0.519 0.802 0.909 0.545 CB 1.402 11 residues pruned to eliminate duplicates Z: 14 13.884 1.898 0.454 0.722 1.000 0.538 CB 1.142 14 residues pruned to eliminate duplicates Z: 12 5.951 1.893 0.307 0.452 0.909 0.455 CB 0.838 12 residues pruned to eliminate duplicates Z: 8 11.857 2.090 0.636 0.621 0.857 0.429 CB 1.364 8 residues pruned to eliminate duplicates Z: 12 5.905 2.010 0.450 0.369 0.727 0.364 CB 0.967 12 residues pruned to eliminate duplicates Z: 8 6.032 1.755 0.360 0.225 1.000 0.143 N 1.318 Z: 7 2.296 1.195 0.176 0.341 0.833 0.500 O 0.952 7 residues pruned to eliminate duplicates Z: 8 14.868 2.110 0.472 0.671 1.000 0.571 CB 1.546 8 residues pruned to eliminate duplicates Z: 8 13.579 1.982 0.643 0.684 1.000 0.571 CB 1.331 8 residues pruned to eliminate duplicates Z: 15 6.470 1.728 0.364 0.289 0.714 0.357 CB 1.302 15 residues pruned to eliminate duplicates Z: 9 8.768 2.088 0.279 0.433 0.875 0.500 CB 1.422 9 residues pruned to eliminate duplicates Z: 9 11.829 2.129 0.458 0.402 0.875 0.500 N 1.707 9 residues pruned to eliminate duplicates Z: 12 7.454 2.010 0.288 0.355 0.636 0.364 CB 1.595 12 residues pruned to eliminate duplicates Z: 23 6.656 1.774 0.270 0.276 0.727 0.364 CB 1.116 23 residues pruned to eliminate duplicates Z: 18 8.837 1.879 0.337 0.277 0.765 0.412 CB 1.437 18 residues pruned to eliminate duplicates Z: 17 10.722 1.792 0.393 0.336 0.812 0.375 CB 1.582 17 residues pruned to eliminate duplicates Z: 10 5.995 1.750 0.257 0.485 0.667 0.222 N 1.384 7 residues pruned to eliminate duplicates Z: 15 11.966 1.723 0.635 0.702 0.857 0.643 CB 1.102 22 residues pruned to eliminate duplicates Z: 11 6.776 1.822 0.490 0.487 0.900 0.300 CB 0.889 17 residues pruned to eliminate duplicates Z: 14 15.322 1.976 0.921 0.602 0.846 0.462 CB 1.201 14 residues pruned to eliminate duplicates Z: 11 5.445 1.878 0.432 0.459 0.700 0.500 CB 0.953 11 residues pruned to eliminate duplicates Z: 19 9.434 1.840 0.766 0.405 0.778 0.444 CB 0.972 19 residues pruned to eliminate duplicates Z: 21 9.937 1.929 0.458 0.508 0.750 0.400 CB 1.045 21 residues pruned to eliminate duplicates Z: 10 6.450 1.844 0.892 0.406 0.778 0.667 CB 0.875 10 residues pruned to eliminate duplicates Z: 10 5.865 1.961 0.526 0.394 0.667 0.111 CB 1.096 10 residues pruned to eliminate duplicates Z: 12 9.198 1.913 0.374 0.459 0.909 0.545 CB 1.211 12 residues pruned to eliminate duplicates Z: 25 14.272 1.920 0.709 0.477 0.833 0.583 CB 1.090 25 residues pruned to eliminate duplicates Z: 20 14.627 1.940 0.577 0.525 0.895 0.368 CB 1.196 22 residues pruned to eliminate duplicates Z: 14 17.119 1.966 0.917 0.789 0.923 0.769 CB 1.059 14 residues pruned to eliminate duplicates Z: 13 11.801 1.964 0.921 0.670 0.750 0.667 CB 1.029 13 residues pruned to eliminate duplicates Z: 13 12.269 1.942 1.051 0.664 0.750 0.667 CB 1.019 13 residues pruned to eliminate duplicates Z: 17 13.928 1.987 0.953 0.612 0.938 0.812 CB 0.860 17 residues pruned to eliminate duplicates 6 1.596 1.819 0.967 0.338 0.800 0.200 CB 0.298 ? Z: 23 8.922 1.920 0.907 0.419 0.682 0.318 CB 0.829 23 residues pruned to eliminate duplicates Z: 17 7.657 1.866 0.512 0.357 0.688 0.375 CB 1.151 16 residues pruned to eliminate duplicates Z: 10 16.066 2.186 0.437 0.741 0.889 0.444 CB 1.545 10 residues pruned to eliminate duplicates Z: 9 13.220 2.171 0.394 0.701 0.875 0.375 CB 1.470 9 residues pruned to eliminate duplicates Z: 20 14.053 2.032 0.449 0.504 0.842 0.263 CB 1.296 20 residues pruned to eliminate duplicates Z: 19 15.615 1.947 0.699 0.485 0.778 0.444 CB 1.452 19 residues pruned to eliminate duplicates Z: 13 9.842 2.022 0.423 0.501 0.750 0.333 CB 1.315 13 residues pruned to eliminate duplicates Z: 17 13.013 2.095 0.594 0.531 0.812 0.438 CB 1.162 17 residues pruned to eliminate duplicates Z: 21 10.889 1.985 0.248 0.425 0.850 0.550 CB 1.251 21 residues pruned to eliminate duplicates Z: 16 15.144 2.127 0.510 0.539 0.867 0.667 CB 1.352 16 residues pruned to eliminate duplicates Z: 19 11.285 1.897 0.304 0.463 0.833 0.222 CB 1.340 19 residues pruned to eliminate duplicates Z: 23 13.975 1.989 0.312 0.532 0.773 0.227 CB 1.431 22 residues pruned to eliminate duplicates Z: 7 4.517 1.847 0.107 0.542 0.667 0.167 CB 1.298 6 residues pruned to eliminate duplicates 151 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 15 D: 21 E: 24 F: 13 G: 42 H: 10 I: 10 CC for partial structure against native data = 18.82 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.645, Connect. = 0.740 for dens.mod. cycle 1 = 0.300, Contrast = 0.733, Connect. = 0.756 for dens.mod. cycle 2 = 0.300, Contrast = 0.800, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.790, Connect. = 0.785 for dens.mod. cycle 4 = 0.300, Contrast = 0.785, Connect. = 0.787 for dens.mod. cycle 5 = 0.300, Contrast = 0.779, Connect. = 0.790 for dens.mod. cycle 6 = 0.300, Contrast = 0.776, Connect. = 0.791 for dens.mod. cycle 7 = 0.300, Contrast = 0.772, Connect. = 0.793 for dens.mod. cycle 8 = 0.300, Contrast = 0.769, Connect. = 0.794 for dens.mod. cycle 9 = 0.300, Contrast = 0.765, Connect. = 0.795 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1111 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 266 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 11.433 2.112 0.651 0.413 0.692 0.385 CB 1.439 B: 22 18.740 2.201 0.331 0.549 0.857 0.524 CB 1.552 14 residues pruned to eliminate duplicates C: 7 4.605 1.999 0.312 0.337 0.667 0.500 CB 1.285 D: 7 8.277 2.033 0.135 0.741 0.833 0.667 CB 1.416 E: 13 11.227 1.653 0.283 0.818 1.000 0.833 CB 1.160 F: 10 4.910 1.942 0.442 0.320 0.667 0.444 CB 1.069 G: 12 15.367 2.025 0.423 0.811 1.000 0.727 CB 1.226 10 residues pruned to eliminate duplicates H: 8 10.598 2.212 0.113 0.788 0.857 0.714 CB 1.474 I: 10 5.735 1.605 0.314 0.498 0.667 0.556 CB 1.362 6 residues pruned to eliminate duplicates J: 8 14.282 1.846 0.387 0.902 1.000 1.000 O 1.504 8 residues pruned to eliminate duplicates K: 6 4.265 1.989 0.342 0.342 0.600 0.600 CB 1.414 L: 12 9.647 1.954 0.276 0.695 0.909 0.545 CB 1.073 6 residues pruned to eliminate duplicates M: 6 14.339 2.350 0.650 0.648 0.800 0.800 CB 1.801 6 residues pruned to eliminate duplicates N: 12 13.274 1.959 0.408 0.829 1.000 0.818 CB 1.092 12 residues pruned to eliminate duplicates O: 6 3.388 1.693 0.003 0.606 0.800 0.600 N 1.008 6 residues pruned to eliminate duplicates P: 7 9.136 1.948 0.505 0.789 0.833 0.667 CB 1.185 7 residues pruned to eliminate duplicates Q: 12 11.847 1.958 0.257 0.837 1.000 0.909 CB 1.085 12 residues pruned to eliminate duplicates R: 11 16.715 2.004 0.449 0.901 1.000 0.800 CB 1.300 11 residues pruned to eliminate duplicates S: 7 5.195 1.559 1.020 0.775 0.667 0.667 CB 0.792 7 residues pruned to eliminate duplicates T: 9 9.716 1.929 0.154 0.824 1.000 0.875 CB 1.166 9 residues pruned to eliminate duplicates U: 6 11.444 2.031 0.344 0.867 1.000 1.000 CB 1.371 7 residues pruned to eliminate duplicates V: 12 5.047 1.688 0.156 0.359 0.636 0.455 N 1.427 9 residues pruned to eliminate duplicates W: 14 5.668 1.843 0.361 0.269 0.692 0.385 CB 1.177 X: 12 13.599 1.935 0.561 0.755 0.909 0.636 CB 1.189 12 residues pruned to eliminate duplicates Y: 6 3.924 1.702 -0.029 0.533 0.800 0.600 N 1.285 Z: 7 11.631 1.910 0.582 0.860 1.000 0.667 CB 1.156 7 residues pruned to eliminate duplicates Z: 9 12.945 1.824 1.058 0.692 0.875 0.375 CB 1.169 Z: 9 13.037 1.892 0.365 0.891 0.875 0.750 CB 1.466 9 residues pruned to eliminate duplicates Z: 10 13.691 1.744 0.632 0.765 1.000 0.556 CB 1.268 10 residues pruned to eliminate duplicates Z: 11 9.900 1.613 0.684 0.758 0.900 0.600 CB 1.018 11 residues pruned to eliminate duplicates Z: 11 14.436 1.986 0.506 0.765 0.900 0.600 CB 1.341 11 residues pruned to eliminate duplicates Z: 16 20.030 2.235 0.729 0.510 0.867 0.600 CB 1.529 16 residues pruned to eliminate duplicates Z: 8 5.729 1.708 0.454 0.567 1.000 0.571 CB 0.817 Z: 9 3.285 1.846 0.602 0.324 0.500 0.375 CB 0.953 Z: 7 4.859 1.870 0.587 0.250 0.667 0.667 CB 1.337 Z: 7 3.241 1.670 0.782 0.498 0.667 0.500 CB 0.668 Z: 13 6.811 1.958 0.185 0.407 0.833 0.500 CB 1.121 13 residues pruned to eliminate duplicates Z: 6 7.893 2.396 0.890 0.377 0.600 0.400 CB 1.481 12 residues pruned to eliminate duplicates Z: 9 13.728 2.021 0.396 0.829 0.750 0.625 O 1.725 9 residues pruned to eliminate duplicates Z: 10 16.905 1.990 0.567 0.780 0.889 0.667 CB 1.587 10 residues pruned to eliminate duplicates Z: 11 2.255 1.749 0.123 0.342 0.900 0.400 CB 0.479 Z: 12 10.689 1.876 0.732 0.821 0.909 0.727 CB 0.826 Z: 7 3.290 1.702 0.259 0.376 0.833 0.500 CB 0.858 Z: 9 2.095 1.752 -0.006 0.252 0.750 0.500 CB 0.754 Z: 6 3.832 1.759 0.362 0.363 0.800 0.200 CB 1.036 Z: 10 5.954 1.834 0.139 0.515 0.667 0.556 N 1.403 10 residues pruned to eliminate duplicates Z: 10 4.593 1.592 0.941 0.423 0.556 0.444 CB 0.966 10 residues pruned to eliminate duplicates Z: 10 12.225 2.020 0.481 0.675 0.778 0.444 N 1.490 11 residues pruned to eliminate duplicates Z: 6 2.068 1.411 0.407 0.300 0.600 0.400 CB 0.970 Z: 10 6.419 1.743 0.370 0.689 0.889 0.556 CB 0.848 10 residues pruned to eliminate duplicates Z: 9 6.033 1.882 0.372 0.395 0.625 0.250 CB 1.476 Z: 6 6.058 1.580 0.474 0.478 1.000 1.000 CA 1.190 Z: 10 5.772 1.731 0.755 0.165 0.667 0.222 N 1.429 Z: 21 10.352 1.987 0.393 0.370 0.750 0.500 CB 1.281 20 residues pruned to eliminate duplicates Z: 7 4.188 1.596 0.360 0.375 0.833 0.833 N 1.080 Z: 8 5.920 1.925 0.438 0.185 0.857 0.286 N 1.376 Z: 11 15.706 1.781 0.914 0.709 1.000 0.300 CB 1.205 Z: 15 9.081 1.991 0.452 0.368 0.786 0.429 CB 1.231 15 residues pruned to eliminate duplicates Z: 6 2.505 1.424 0.035 0.467 0.800 0.400 CB 0.982 Z: 6 2.361 1.153 0.445 0.542 0.800 0.400 N 0.760 Z: 13 12.842 1.946 0.596 0.807 0.917 0.833 CB 0.997 10 residues pruned to eliminate duplicates Z: 7 2.515 1.497 0.224 0.396 0.833 0.500 CB 0.750 Z: 10 10.582 1.799 0.545 0.907 1.000 0.889 CB 0.902 10 residues pruned to eliminate duplicates Z: 16 9.668 1.824 0.539 0.353 0.800 0.333 N 1.303 16 residues pruned to eliminate duplicates Z: 11 4.211 1.822 0.568 0.330 0.700 0.500 CB 0.802 Z: 6 11.116 2.059 0.537 0.644 1.000 0.600 CB 1.374 14 residues pruned to eliminate duplicates Z: 10 11.185 1.799 0.440 0.705 0.889 0.556 CB 1.343 10 residues pruned to eliminate duplicates Z: 8 2.335 1.509 0.245 0.255 0.714 0.286 CB 0.871 Z: 7 2.970 1.601 0.643 0.828 1.000 0.667 CB 0.347 Z: 12 7.675 1.576 0.348 0.605 0.818 0.636 O 1.205 Z: 6 5.130 2.094 0.080 0.479 0.600 0.400 CB 1.726 Z: 7 6.284 1.919 0.165 0.472 0.833 0.500 CB 1.416 Z: 7 2.832 1.220 0.735 0.309 0.833 0.667 O 0.810 Z: 14 5.732 1.919 0.252 0.306 0.769 0.308 CB 1.067 7 residues pruned to eliminate duplicates Z: 8 6.981 1.965 0.668 0.786 0.857 0.714 CB 0.730 8 residues pruned to eliminate duplicates Z: 8 5.545 1.867 1.072 0.249 0.714 0.429 CB 1.012 Z: 17 12.515 2.037 0.398 0.453 0.875 0.438 CB 1.318 17 residues pruned to eliminate duplicates Z: 6 3.396 1.778 0.144 0.299 0.600 0.400 CA 1.559 Z: 6 2.068 1.605 -0.034 0.402 0.600 0.400 CB 1.102 Z: 15 8.836 1.757 0.621 0.308 0.786 0.500 CB 1.306 6 residues pruned to eliminate duplicates Z: 12 3.529 1.458 0.500 0.311 0.727 0.273 CB 0.824 Z: 6 3.698 1.953 0.356 0.423 0.600 0.200 CB 1.129 Z: 8 5.664 1.471 0.473 0.393 0.857 0.714 N 1.291 Z: 7 2.479 1.447 0.279 0.761 0.833 0.667 CB 0.520 Z: 9 3.055 1.493 0.366 0.361 0.875 0.375 CB 0.703 Z: 8 3.436 1.359 0.265 0.334 1.000 0.429 O 0.906 Z: 8 3.542 1.832 0.519 0.332 0.714 0.429 CB 0.810 Z: 7 3.992 1.926 0.087 0.903 1.000 1.000 CB 0.555 10 residues pruned to eliminate duplicates Z: 7 3.293 1.348 0.696 0.251 0.833 0.167 CB 0.940 Z: 12 13.140 1.928 0.990 0.795 0.909 0.727 CB 0.877 12 residues pruned to eliminate duplicates Z: 8 2.177 1.544 -0.040 0.334 1.000 0.429 CB 0.666 Z: 8 2.774 1.582 0.109 0.538 0.571 0.286 CB 1.008 Z: 7 2.933 1.616 0.574 0.727 0.667 0.500 CB 0.576 Z: 17 9.930 2.020 0.263 0.446 0.750 0.438 CB 1.371 17 residues pruned to eliminate duplicates Z: 6 4.217 1.700 0.418 0.212 0.800 0.400 CB 1.374 Z: 10 2.322 1.388 0.483 0.297 0.667 0.333 CB 0.708 Z: 14 5.029 1.547 0.238 0.358 0.846 0.308 CB 1.003 Z: 9 2.710 1.572 0.290 0.281 0.625 0.375 CB 0.967 Z: 13 6.448 1.850 0.528 0.267 0.667 0.333 CB 1.288 10 residues pruned to eliminate duplicates Z: 7 7.588 1.768 0.759 0.870 1.000 0.667 CB 0.727 7 residues pruned to eliminate duplicates Z: 6 2.173 1.470 0.503 0.296 0.600 0.600 CB 0.921 Using tripeptides from previous cycle as seeds Z: 6 2.613 1.288 0.740 0.265 0.600 0.400 CB 1.136 Z: 8 9.908 1.649 0.529 0.632 1.000 0.571 CA 1.313 Z: 8 8.789 1.603 0.442 0.629 1.000 0.429 N 1.273 8 residues pruned to eliminate duplicates Z: 9 9.192 1.617 0.520 0.523 1.000 0.500 N 1.293 7 residues pruned to eliminate duplicates Z: 8 8.735 1.721 0.393 0.530 1.000 0.571 N 1.336 8 residues pruned to eliminate duplicates Z: 7 7.152 1.635 0.961 0.555 0.833 0.500 N 1.036 7 residues pruned to eliminate duplicates Z: 6 8.069 1.733 0.950 0.442 0.800 0.400 CA 1.417 6 residues pruned to eliminate duplicates Z: 8 4.516 1.541 0.569 0.309 0.714 0.286 N 1.221 Z: 12 10.350 1.599 0.476 0.680 0.909 0.818 CB 1.233 20 residues pruned to eliminate duplicates Z: 8 8.552 1.678 0.505 0.608 0.857 0.429 N 1.347 8 residues pruned to eliminate duplicates Z: 15 8.369 1.691 0.265 0.560 0.857 0.571 CB 1.151 15 residues pruned to eliminate duplicates Z: 13 5.951 1.642 0.423 0.378 0.667 0.417 N 1.255 13 residues pruned to eliminate duplicates Z: 9 4.484 1.735 0.199 0.484 0.875 0.625 CB 0.885 Z: 10 6.362 1.715 0.331 0.661 0.778 0.444 CB 1.029 Z: 6 8.737 1.791 0.734 0.865 1.000 1.000 CB 0.922 10 residues pruned to eliminate duplicates Z: 6 5.475 1.497 0.562 0.760 1.000 0.200 CB 0.831 6 residues pruned to eliminate duplicates Z: 8 3.999 1.761 0.441 0.501 0.714 0.429 CB 0.833 8 residues pruned to eliminate duplicates Z: 9 3.458 1.559 0.342 0.388 0.625 0.500 CB 1.053 Z: 12 13.696 1.798 0.308 0.755 1.000 0.727 CB 1.400 12 residues pruned to eliminate duplicates Z: 16 19.723 2.166 0.579 0.502 0.933 0.533 CB 1.591 17 residues pruned to eliminate duplicates Z: 13 16.369 1.735 0.651 0.668 1.000 0.500 CB 1.412 13 residues pruned to eliminate duplicates Z: 16 13.930 1.994 0.406 0.519 0.867 0.467 CB 1.453 16 residues pruned to eliminate duplicates Z: 9 14.698 2.034 0.456 0.757 0.875 0.625 N 1.595 9 residues pruned to eliminate duplicates Z: 13 9.801 2.184 0.390 0.419 0.667 0.417 CB 1.521 13 residues pruned to eliminate duplicates Z: 16 19.009 2.205 0.678 0.511 0.867 0.467 CB 1.514 16 residues pruned to eliminate duplicates Z: 16 19.927 2.184 0.700 0.510 0.867 0.600 CB 1.583 16 residues pruned to eliminate duplicates Z: 17 17.878 2.156 0.673 0.522 0.812 0.562 CB 1.492 17 residues pruned to eliminate duplicates Z: 15 13.862 2.022 0.665 0.469 0.714 0.571 CB 1.590 15 residues pruned to eliminate duplicates Z: 16 12.840 2.086 0.598 0.451 0.667 0.267 CB 1.568 16 residues pruned to eliminate duplicates Z: 19 14.933 2.064 0.420 0.471 0.833 0.444 CB 1.484 19 residues pruned to eliminate duplicates Z: 18 13.993 2.068 0.402 0.573 0.824 0.471 CB 1.325 18 residues pruned to eliminate duplicates Z: 22 17.632 2.129 0.360 0.524 0.857 0.571 CB 1.513 22 residues pruned to eliminate duplicates Z: 22 22.126 2.224 0.466 0.585 0.857 0.571 CB 1.591 38 residues pruned to eliminate duplicates Z: 6 2.674 2.152 0.735 0.100 0.400 0.200 CB 1.334 6 residues pruned to eliminate duplicates Z: 6 11.790 2.323 0.478 0.617 0.800 0.800 CB 1.718 6 residues pruned to eliminate duplicates Z: 21 19.758 2.220 0.523 0.546 0.800 0.550 CB 1.562 21 residues pruned to eliminate duplicates Z: 10 12.902 2.121 0.652 0.583 0.889 0.667 CB 1.274 10 residues pruned to eliminate duplicates Z: 10 10.860 2.132 0.493 0.588 0.889 0.778 CB 1.176 10 residues pruned to eliminate duplicates Z: 9 10.781 2.130 0.400 0.638 0.875 0.625 CB 1.283 15 residues pruned to eliminate duplicates Z: 13 16.992 1.923 0.652 0.678 0.917 0.583 CB 1.429 13 residues pruned to eliminate duplicates Z: 13 10.399 1.767 0.602 0.705 0.833 0.500 CB 1.055 14 residues pruned to eliminate duplicates Z: 7 9.043 2.105 0.412 0.785 0.833 0.833 CB 1.160 7 residues pruned to eliminate duplicates Z: 11 11.301 2.082 0.538 0.549 0.800 0.400 CB 1.330 11 residues pruned to eliminate duplicates Z: 10 10.169 1.854 0.535 0.797 0.889 0.889 CB 1.034 10 residues pruned to eliminate duplicates Z: 12 12.861 1.958 0.875 0.777 1.000 0.727 CB 0.827 13 residues pruned to eliminate duplicates Z: 13 12.135 1.968 0.751 0.836 0.833 0.417 CB 0.913 13 residues pruned to eliminate duplicates Z: 14 9.043 1.890 0.596 0.623 0.769 0.462 CB 0.963 14 residues pruned to eliminate duplicates Z: 6 5.476 1.692 0.555 0.413 1.000 0.200 CB 1.019 6 residues pruned to eliminate duplicates Z: 7 3.164 1.836 0.689 0.563 0.833 0.833 CB 0.470 6 residues pruned to eliminate duplicates Z: 7 4.924 1.719 0.594 0.781 0.833 0.500 CB 0.687 7 residues pruned to eliminate duplicates Z: 20 9.548 1.765 0.408 0.461 0.947 0.579 CB 0.969 20 residues pruned to eliminate duplicates Z: 11 4.036 1.427 0.609 0.346 1.000 0.500 CB 0.657 15 residues pruned to eliminate duplicates Z: 9 4.030 1.605 0.671 0.402 0.750 0.375 CB 0.786 9 residues pruned to eliminate duplicates Z: 9 2.594 1.605 0.489 0.381 0.750 0.625 CB 0.581 9 residues pruned to eliminate duplicates Z: 9 4.840 1.645 0.370 0.368 0.875 0.375 CB 0.999 10 residues pruned to eliminate duplicates Z: 6 2.323 1.390 0.302 0.261 0.800 0.400 CB 0.942 6 residues pruned to eliminate duplicates Z: 8 6.294 1.568 0.374 0.520 1.000 0.714 CB 1.083 8 residues pruned to eliminate duplicates Z: 12 13.605 2.015 0.243 0.829 1.000 0.636 CB 1.233 12 residues pruned to eliminate duplicates Z: 6 2.277 1.796 -0.132 0.374 0.800 0.800 CB 0.934 6 residues pruned to eliminate duplicates Z: 11 12.214 1.932 0.461 0.635 0.800 0.500 N 1.507 11 residues pruned to eliminate duplicates Z: 12 11.528 1.930 0.393 0.694 0.818 0.455 CB 1.323 12 residues pruned to eliminate duplicates Z: 13 14.275 1.962 0.465 0.739 0.917 0.667 CB 1.263 13 residues pruned to eliminate duplicates Z: 11 14.506 2.005 0.624 0.676 0.800 0.700 N 1.498 13 residues pruned to eliminate duplicates Z: 13 17.527 2.036 0.450 0.875 1.000 1.000 CB 1.246 13 residues pruned to eliminate duplicates Z: 10 18.501 2.100 0.389 0.879 1.000 0.889 CB 1.533 11 residues pruned to eliminate duplicates Z: 13 16.661 2.033 0.280 0.817 1.000 0.917 CB 1.404 13 residues pruned to eliminate duplicates Z: 13 15.728 2.041 0.276 0.812 1.000 0.833 CB 1.329 13 residues pruned to eliminate duplicates Z: 15 11.349 1.919 0.346 0.680 0.786 0.714 CB 1.266 15 residues pruned to eliminate duplicates Z: 17 7.048 1.642 0.586 0.228 0.688 0.250 CB 1.351 17 residues pruned to eliminate duplicates Z: 14 6.592 1.827 0.457 0.339 0.692 0.385 CB 1.183 14 residues pruned to eliminate duplicates Z: 13 7.154 1.768 0.462 0.288 0.750 0.583 CB 1.351 13 residues pruned to eliminate duplicates Z: 12 9.339 1.856 0.405 0.341 0.818 0.545 CB 1.569 12 residues pruned to eliminate duplicates Z: 10 8.970 1.975 0.238 0.381 0.889 0.556 CB 1.562 10 residues pruned to eliminate duplicates Z: 8 11.267 2.027 0.642 0.438 0.857 0.714 CB 1.591 8 residues pruned to eliminate duplicates Z: 11 9.938 1.941 0.252 0.451 0.900 0.700 N 1.510 11 residues pruned to eliminate duplicates Z: 10 7.184 1.903 0.427 0.464 0.778 0.556 CB 1.176 10 residues pruned to eliminate duplicates Z: 8 11.918 2.012 0.543 0.645 0.857 0.857 CB 1.478 8 residues pruned to eliminate duplicates Z: 13 8.392 1.968 0.319 0.446 0.833 0.417 CB 1.184 13 residues pruned to eliminate duplicates Z: 18 8.210 1.739 0.590 0.429 0.765 0.529 CB 1.013 18 residues pruned to eliminate duplicates Z: 12 11.049 1.803 0.646 0.652 0.909 0.364 CB 1.072 12 residues pruned to eliminate duplicates Z: 13 12.740 1.790 0.499 0.714 0.917 0.750 CB 1.232 13 residues pruned to eliminate duplicates Z: 14 5.233 1.874 0.456 0.277 0.692 0.231 CB 0.989 24 residues pruned to eliminate duplicates Z: 15 7.696 1.758 0.465 0.326 0.857 0.357 CB 1.128 15 residues pruned to eliminate duplicates Z: 10 4.519 1.652 0.862 0.345 0.667 0.222 CB 0.870 8 residues pruned to eliminate duplicates Z: 16 14.924 1.885 0.838 0.607 0.933 0.533 CB 1.076 12 residues pruned to eliminate duplicates Z: 9 7.012 1.881 0.751 0.500 0.875 0.625 CB 0.861 9 residues pruned to eliminate duplicates Z: 15 7.301 1.783 0.630 0.208 0.857 0.071 CB 1.106 15 residues pruned to eliminate duplicates Z: 19 9.603 1.850 0.563 0.438 0.889 0.389 CB 0.939 30 residues pruned to eliminate duplicates Z: 9 8.057 1.888 0.607 0.643 0.875 0.500 CB 0.939 9 residues pruned to eliminate duplicates Z: 23 11.109 1.800 0.609 0.447 0.818 0.318 CB 1.056 23 residues pruned to eliminate duplicates Z: 15 9.108 1.925 0.745 0.450 0.714 0.571 CB 1.068 15 residues pruned to eliminate duplicates Z: 27 9.621 1.770 0.619 0.408 0.692 0.423 CB 1.047 27 residues pruned to eliminate duplicates Z: 10 13.865 1.939 0.884 0.671 0.778 0.667 CB 1.389 10 residues pruned to eliminate duplicates Z: 30 12.827 1.959 0.723 0.473 0.828 0.517 CB 0.877 31 residues pruned to eliminate duplicates Z: 11 12.872 1.947 0.742 0.790 0.900 0.900 CB 1.034 11 residues pruned to eliminate duplicates Z: 31 16.177 1.970 0.822 0.446 0.833 0.433 CB 1.044 37 residues pruned to eliminate duplicates Z: 14 14.265 1.949 0.899 0.731 1.000 0.615 CB 0.868 14 residues pruned to eliminate duplicates Z: 10 4.461 2.033 0.579 0.184 0.667 0.444 CB 1.016 17 residues pruned to eliminate duplicates Z: 11 9.152 1.884 0.452 0.538 0.700 0.300 CB 1.455 10 residues pruned to eliminate duplicates Z: 9 10.359 2.092 0.468 0.720 0.625 0.375 CB 1.565 9 residues pruned to eliminate duplicates Z: 16 10.629 1.918 0.555 0.483 0.800 0.333 CB 1.170 20 residues pruned to eliminate duplicates Z: 10 14.162 2.077 0.399 0.800 0.889 0.444 CB 1.406 14 residues pruned to eliminate duplicates Z: 9 7.012 1.706 0.678 0.537 0.625 0.125 O 1.336 9 residues pruned to eliminate duplicates Z: 20 10.608 2.087 0.292 0.279 0.842 0.105 CB 1.376 25 residues pruned to eliminate duplicates Z: 7 4.876 1.995 0.244 0.689 0.500 0.167 CB 1.349 7 residues pruned to eliminate duplicates Z: 14 5.418 1.880 0.321 0.283 0.769 0.154 CB 1.005 14 residues pruned to eliminate duplicates Z: 21 12.259 1.934 0.465 0.491 0.750 0.200 CB 1.302 26 residues pruned to eliminate duplicates Z: 7 3.197 1.432 0.748 0.527 0.500 0.500 CB 1.015 6 residues pruned to eliminate duplicates Z: 8 2.453 1.791 0.013 0.455 0.429 0.143 CB 1.247 132 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 6 D: 21 E: 21 F: 12 G: 37 H: 10 I: 9 CC for partial structure against native data = 17.86 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.657, Connect. = 0.738 for dens.mod. cycle 1 = 0.300, Contrast = 0.753, Connect. = 0.757 for dens.mod. cycle 2 = 0.300, Contrast = 0.813, Connect. = 0.781 for dens.mod. cycle 3 = 0.300, Contrast = 0.802, Connect. = 0.784 for dens.mod. cycle 4 = 0.300, Contrast = 0.794, Connect. = 0.787 for dens.mod. cycle 5 = 0.300, Contrast = 0.785, Connect. = 0.790 for dens.mod. cycle 6 = 0.300, Contrast = 0.778, Connect. = 0.792 for dens.mod. cycle 7 = 0.300, Contrast = 0.772, Connect. = 0.793 for dens.mod. cycle 8 = 0.300, Contrast = 0.767, Connect. = 0.794 for dens.mod. cycle 9 = 0.300, Contrast = 0.763, Connect. = 0.796 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1123 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 271 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 13.270 2.178 0.463 0.764 0.857 0.571 CB 1.453 B: 10 19.363 1.966 0.658 0.893 1.000 0.889 CB 1.421 C: 6 4.274 1.732 -0.033 0.446 0.800 0.400 CB 1.509 D: 7 16.850 2.344 0.414 0.840 1.000 0.667 CB 1.550 8 residues pruned to eliminate duplicates E: 8 13.078 2.057 0.387 0.811 1.000 0.714 CB 1.322 7 residues pruned to eliminate duplicates F: 10 12.744 2.270 0.370 0.448 0.889 0.667 CB 1.620 G: 11 14.560 2.130 0.386 0.855 1.000 0.700 CB 1.151 H: 6 2.635 1.472 0.708 0.259 0.600 0.400 CB 1.029 I: 12 12.973 1.827 0.542 0.844 0.909 0.818 CB 1.136 12 residues pruned to eliminate duplicates J: 12 12.529 2.008 0.254 0.827 0.909 0.727 CB 1.244 12 residues pruned to eliminate duplicates K: 6 10.351 2.210 0.090 0.747 1.000 0.600 CB 1.542 6 residues pruned to eliminate duplicates L: 12 13.280 1.986 0.212 0.838 1.000 0.818 CB 1.243 12 residues pruned to eliminate duplicates M: 12 17.218 2.067 0.373 0.841 1.000 0.727 CB 1.364 12 residues pruned to eliminate duplicates N: 12 12.638 1.950 0.365 0.797 0.818 0.636 CB 1.349 11 residues pruned to eliminate duplicates O: 10 13.758 1.920 0.727 0.820 0.889 0.667 CB 1.179 10 residues pruned to eliminate duplicates P: 10 14.759 2.273 0.309 0.645 1.000 0.667 CB 1.444 8 residues pruned to eliminate duplicates Q: 11 9.123 1.728 0.682 0.423 0.900 0.500 CB 1.194 R: 9 10.371 1.956 0.543 0.800 1.000 0.500 CB 0.934 9 residues pruned to eliminate duplicates S: 13 11.807 1.923 0.356 0.773 0.917 0.750 CB 1.121 13 residues pruned to eliminate duplicates T: 10 15.992 1.914 0.616 0.834 1.000 0.667 CB 1.292 10 residues pruned to eliminate duplicates U: 11 19.223 2.100 0.546 0.863 1.000 0.600 CB 1.373 12 residues pruned to eliminate duplicates V: 12 12.805 1.847 0.475 0.809 0.909 0.818 CB 1.191 10 residues pruned to eliminate duplicates W: 19 9.428 1.962 0.635 0.298 0.722 0.167 CB 1.201 11 residues pruned to eliminate duplicates X: 7 3.375 1.995 0.051 0.422 0.667 0.500 CB 1.069 Y: 6 2.864 2.084 0.205 0.275 0.800 0.800 CB 0.822 Z: 10 9.748 1.860 0.565 0.676 0.667 0.444 N 1.424 10 residues pruned to eliminate duplicates Z: 10 13.926 1.900 0.824 0.834 0.889 0.889 CB 1.129 10 residues pruned to eliminate duplicates Z: 7 11.335 1.858 0.207 0.861 1.000 0.667 CB 1.517 Z: 11 5.454 1.870 0.379 0.356 0.600 0.500 CB 1.302 Z: 9 11.285 2.189 0.415 0.464 0.875 0.750 CB 1.527 9 residues pruned to eliminate duplicates Z: 23 11.972 2.002 0.306 0.407 0.773 0.318 CB 1.393 18 residues pruned to eliminate duplicates Z: 6 2.283 1.481 0.625 0.296 0.800 0.600 N 0.667 Z: 7 2.758 1.671 0.303 0.377 0.667 0.500 CB 0.884 Z: 12 16.323 1.861 0.861 0.842 0.909 0.909 CB 1.165 9 residues pruned to eliminate duplicates Z: 14 15.306 1.853 0.910 0.905 0.923 0.846 CB 0.924 11 residues pruned to eliminate duplicates Z: 8 8.618 1.945 0.605 0.687 0.857 0.571 CB 1.025 8 residues pruned to eliminate duplicates Z: 12 10.658 1.893 0.963 0.684 0.727 0.545 CB 1.005 Z: 19 14.674 2.114 0.405 0.519 0.833 0.667 CB 1.372 21 residues pruned to eliminate duplicates Z: 14 9.556 1.910 0.230 0.405 0.923 0.615 CB 1.350 11 residues pruned to eliminate duplicates Z: 7 8.836 1.763 0.684 0.421 1.000 0.667 CB 1.319 6 residues pruned to eliminate duplicates Z: 6 2.773 1.812 0.227 0.327 0.600 0.400 CB 1.124 Z: 15 14.730 1.888 0.586 0.875 1.000 0.857 CB 0.956 14 residues pruned to eliminate duplicates Z: 6 4.871 1.625 0.104 0.745 1.000 1.000 CB 0.976 Z: 7 5.291 1.493 0.435 0.796 1.000 1.000 CB 0.777 Z: 13 10.489 1.847 0.711 0.597 0.750 0.583 CB 1.165 10 residues pruned to eliminate duplicates Z: 10 8.937 2.021 0.405 0.382 0.778 0.556 CB 1.529 10 residues pruned to eliminate duplicates Z: 8 5.240 1.611 0.702 0.468 0.714 0.571 O 1.045 6 residues pruned to eliminate duplicates Z: 6 4.887 1.393 0.312 0.466 1.000 0.800 CA 1.238 Z: 9 6.982 1.700 0.423 0.683 0.750 0.500 CB 1.150 8 residues pruned to eliminate duplicates Z: 6 7.482 2.112 0.501 0.689 1.000 0.600 CB 0.888 6 residues pruned to eliminate duplicates Z: 8 6.188 1.871 1.105 0.377 0.571 0.429 CB 1.185 Z: 11 9.674 1.488 0.428 0.788 1.000 0.700 CB 1.118 10 residues pruned to eliminate duplicates Z: 10 10.722 1.896 0.550 0.806 0.778 0.556 CB 1.198 10 residues pruned to eliminate duplicates Z: 6 4.466 1.596 0.436 0.758 0.800 0.800 O 0.866 Z: 11 15.181 2.145 0.211 0.877 1.000 0.700 CB 1.342 11 residues pruned to eliminate duplicates Z: 8 10.359 1.874 0.656 0.742 0.857 0.429 N 1.185 Z: 10 6.236 1.831 0.286 0.198 0.889 0.111 CB 1.423 9 residues pruned to eliminate duplicates Z: 9 13.783 2.101 0.394 0.832 0.875 0.625 CB 1.428 9 residues pruned to eliminate duplicates Z: 10 5.738 1.606 0.123 0.442 0.889 0.556 CB 1.267 Z: 10 10.708 1.617 0.319 0.877 0.889 0.889 N 1.367 10 residues pruned to eliminate duplicates Z: 6 4.387 1.588 0.977 0.544 0.800 0.000 CB 0.748 Z: 14 5.986 2.042 0.018 0.377 0.769 0.615 CB 1.183 14 residues pruned to eliminate duplicates Z: 29 11.258 1.891 0.660 0.246 0.750 0.393 CB 1.212 37 residues pruned to eliminate duplicates Z: 8 2.685 1.673 0.263 0.321 0.429 0.286 CB 1.365 Z: 6 2.950 1.379 0.241 0.374 0.800 0.800 CB 1.102 Z: 6 3.743 1.621 0.432 0.300 0.800 0.800 N 1.127 8 1.563 1.370 0.128 0.356 0.571 0.571 CB 0.782 ? Z: 7 8.161 1.556 0.808 0.700 0.833 0.667 CB 1.184 Z: 7 2.450 1.601 0.936 0.245 0.500 0.333 CB 0.866 11 1.795 1.365 0.469 0.315 0.500 0.400 CB 0.695 ? Z: 6 2.205 1.536 0.211 0.705 0.600 0.600 CB 0.733 6 residues pruned to eliminate duplicates Z: 19 8.016 1.870 0.339 0.392 0.778 0.556 CB 1.087 19 residues pruned to eliminate duplicates Z: 6 7.855 1.456 0.616 0.817 1.000 0.600 O 1.134 6 residues pruned to eliminate duplicates Z: 7 9.094 1.746 0.575 0.584 1.000 0.667 CB 1.245 Z: 8 3.741 1.840 0.044 0.348 0.714 0.571 CB 1.216 8 residues pruned to eliminate duplicates Z: 7 2.021 1.324 0.173 0.382 0.833 0.500 CB 0.723 Z: 9 8.372 1.666 0.484 0.729 0.875 0.625 CB 1.113 Z: 7 3.231 1.227 0.813 0.471 0.667 0.500 CB 0.916 Z: 10 8.287 1.876 0.101 0.705 0.889 0.889 N 1.248 9 residues pruned to eliminate duplicates Z: 7 3.192 1.347 0.294 0.606 0.833 0.667 CB 0.812 6 1.171 1.708 0.004 0.121 0.400 0.200 CB 1.230 ? Z: 7 6.799 1.769 0.387 0.842 1.000 0.833 CB 0.843 7 residues pruned to eliminate duplicates Z: 10 5.926 1.780 0.382 0.388 0.778 0.444 CB 1.162 6 1.258 1.455 0.122 0.360 0.400 0.400 N 1.003 ? Z: 6 2.894 1.266 0.757 0.387 0.800 0.800 CB 0.820 Z: 6 3.889 1.513 0.289 0.645 0.800 0.600 O 0.975 Z: 7 4.866 1.553 0.680 0.437 0.667 0.333 CB 1.219 Z: 14 14.888 1.872 0.407 0.643 1.000 0.615 CB 1.371 16 residues pruned to eliminate duplicates 8 1.988 1.624 0.287 0.242 0.429 0.429 CB 1.131 ? Z: 17 11.644 1.997 0.429 0.424 0.750 0.500 CB 1.472 16 residues pruned to eliminate duplicates Z: 10 3.525 1.765 0.292 0.306 0.556 0.333 CB 1.150 Z: 12 8.740 1.953 0.156 0.543 0.909 0.727 CB 1.231 12 residues pruned to eliminate duplicates Z: 6 3.190 1.317 0.708 0.582 0.800 0.600 CB 0.732 Z: 9 4.167 1.315 0.414 0.488 0.875 0.625 CB 0.916 Using tripeptides from previous cycle as seeds Z: 6 2.620 1.188 0.727 0.480 0.800 0.800 C 0.729 Z: 9 11.561 1.702 0.473 0.637 1.000 0.625 CB 1.434 6 residues pruned to eliminate duplicates Z: 8 8.544 1.634 0.458 0.741 1.000 0.429 CB 1.092 8 residues pruned to eliminate duplicates Z: 10 11.060 1.813 0.494 0.452 1.000 0.556 CB 1.431 8 residues pruned to eliminate duplicates Z: 10 11.137 1.664 0.710 0.556 1.000 0.556 CA 1.235 10 residues pruned to eliminate duplicates Z: 11 7.773 1.687 0.662 0.368 0.800 0.400 N 1.263 11 residues pruned to eliminate duplicates Z: 9 4.725 1.658 0.889 0.387 0.625 0.375 CB 0.962 9 residues pruned to eliminate duplicates Z: 8 4.269 1.741 0.770 0.326 0.571 0.286 N 1.108 8 residues pruned to eliminate duplicates Z: 7 7.079 1.809 0.710 0.407 0.833 0.167 N 1.236 7 residues pruned to eliminate duplicates Z: 8 3.947 1.697 0.231 0.682 1.000 0.571 CB 0.604 Z: 6 6.392 1.783 0.340 0.816 1.000 0.600 CB 0.909 7 residues pruned to eliminate duplicates Z: 10 7.095 1.529 0.356 0.648 0.778 0.333 O 1.278 10 residues pruned to eliminate duplicates Z: 11 11.895 1.712 0.377 0.704 0.900 0.200 O 1.473 11 residues pruned to eliminate duplicates Z: 11 11.512 1.909 0.252 0.701 0.800 0.400 CB 1.586 11 residues pruned to eliminate duplicates Z: 12 8.176 2.097 0.189 0.406 0.818 0.455 CB 1.334 12 residues pruned to eliminate duplicates Z: 13 9.949 2.105 0.226 0.471 0.833 0.500 CB 1.375 13 residues pruned to eliminate duplicates Z: 14 12.015 2.092 0.402 0.417 0.923 0.462 CB 1.343 14 residues pruned to eliminate duplicates Z: 14 10.577 2.066 0.411 0.410 0.769 0.538 CB 1.437 14 residues pruned to eliminate duplicates Z: 20 16.410 2.090 0.313 0.512 0.947 0.737 CB 1.430 19 residues pruned to eliminate duplicates Z: 13 9.746 1.735 0.158 0.604 1.000 0.750 CB 1.268 13 residues pruned to eliminate duplicates Z: 20 15.092 2.104 0.366 0.466 0.895 0.579 CB 1.394 21 residues pruned to eliminate duplicates Z: 7 3.080 1.961 0.587 0.320 0.500 0.333 CB 0.986 7 residues pruned to eliminate duplicates Z: 18 14.913 2.142 0.433 0.471 0.824 0.647 CB 1.474 18 residues pruned to eliminate duplicates Z: 19 14.163 2.152 0.375 0.502 0.778 0.722 CB 1.447 19 residues pruned to eliminate duplicates Z: 11 11.575 2.207 0.319 0.552 0.800 0.800 CB 1.494 11 residues pruned to eliminate duplicates Z: 21 15.004 2.066 0.394 0.492 0.850 0.650 CB 1.381 20 residues pruned to eliminate duplicates Z: 10 18.318 2.063 0.806 0.674 1.000 0.556 CB 1.397 10 residues pruned to eliminate duplicates Z: 16 15.817 1.825 0.580 0.893 0.933 0.667 CB 1.089 15 residues pruned to eliminate duplicates Z: 11 16.471 1.964 0.824 0.894 0.900 0.700 CB 1.158 11 residues pruned to eliminate duplicates Z: 12 14.229 2.121 0.475 0.664 0.818 0.455 CB 1.439 12 residues pruned to eliminate duplicates Z: 11 17.860 2.081 0.709 0.707 0.900 0.600 CB 1.462 11 residues pruned to eliminate duplicates Z: 10 17.470 2.034 0.724 0.668 1.000 0.667 CB 1.421 10 residues pruned to eliminate duplicates Z: 11 14.477 2.028 0.601 0.813 0.800 0.800 CB 1.343 11 residues pruned to eliminate duplicates Z: 10 15.659 1.998 0.773 0.868 0.889 0.778 CB 1.212 10 residues pruned to eliminate duplicates Z: 13 11.425 1.926 0.601 0.475 0.917 0.417 CB 1.197 12 residues pruned to eliminate duplicates Z: 6 2.162 1.096 0.644 0.354 0.600 0.400 CB 1.046 Z: 12 17.988 2.118 0.285 0.901 1.000 0.909 CB 1.422 13 residues pruned to eliminate duplicates Z: 10 16.780 2.201 0.376 0.856 0.889 0.667 CB 1.532 11 residues pruned to eliminate duplicates Z: 11 20.647 2.148 0.713 0.908 1.000 0.800 CB 1.260 12 residues pruned to eliminate duplicates Z: 11 20.041 2.165 0.549 0.878 1.000 0.700 CB 1.371 11 residues pruned to eliminate duplicates Z: 12 16.008 2.125 0.444 0.706 0.909 0.727 CB 1.435 12 residues pruned to eliminate duplicates Z: 11 9.476 2.071 0.510 0.452 0.700 0.300 CB 1.439 11 residues pruned to eliminate duplicates Z: 12 17.256 2.114 0.369 0.825 1.000 0.636 CB 1.356 12 residues pruned to eliminate duplicates Z: 11 17.312 2.159 0.390 0.893 1.000 0.900 CB 1.310 11 residues pruned to eliminate duplicates Z: 13 15.480 2.019 0.407 0.798 1.000 0.750 CB 1.212 13 residues pruned to eliminate duplicates Z: 19 12.227 2.117 0.385 0.390 0.833 0.500 CB 1.325 19 residues pruned to eliminate duplicates Z: 13 8.391 1.878 0.390 0.342 0.833 0.417 CB 1.322 13 residues pruned to eliminate duplicates Z: 14 12.651 1.974 0.617 0.459 0.846 0.615 CB 1.354 14 residues pruned to eliminate duplicates Z: 13 11.106 2.033 0.294 0.504 0.833 0.583 CB 1.458 13 residues pruned to eliminate duplicates Z: 12 13.158 2.165 0.355 0.485 0.909 0.727 CB 1.511 12 residues pruned to eliminate duplicates Z: 12 7.630 2.067 0.487 0.459 0.545 0.455 CB 1.431 12 residues pruned to eliminate duplicates Z: 15 10.456 2.087 0.529 0.350 0.714 0.429 N 1.442 15 residues pruned to eliminate duplicates Z: 13 13.459 2.153 0.686 0.403 0.750 0.333 CB 1.580 13 residues pruned to eliminate duplicates Z: 16 9.475 2.123 0.259 0.327 0.733 0.400 CB 1.509 16 residues pruned to eliminate duplicates Z: 15 10.637 2.167 0.475 0.366 0.714 0.357 CB 1.439 15 residues pruned to eliminate duplicates Z: 20 11.724 2.133 0.408 0.344 0.789 0.421 CB 1.343 20 residues pruned to eliminate duplicates Z: 18 11.609 2.197 0.457 0.374 0.765 0.294 CB 1.317 18 residues pruned to eliminate duplicates Z: 26 11.879 2.002 0.484 0.422 0.720 0.360 CB 1.205 26 residues pruned to eliminate duplicates Z: 11 10.603 2.008 0.864 0.452 0.800 0.300 CB 1.176 9 residues pruned to eliminate duplicates Z: 9 8.279 1.698 1.065 0.528 0.875 0.500 CB 0.928 9 residues pruned to eliminate duplicates Z: 9 7.732 2.033 0.896 0.334 0.750 0.250 CB 1.134 9 residues pruned to eliminate duplicates Z: 11 6.384 2.126 0.542 0.291 0.800 0.400 CB 0.973 11 residues pruned to eliminate duplicates Z: 22 16.126 2.148 0.592 0.428 0.810 0.476 CB 1.370 35 residues pruned to eliminate duplicates Z: 10 14.918 1.957 1.024 0.744 0.889 0.556 CB 1.135 10 residues pruned to eliminate duplicates Z: 11 12.572 1.965 0.930 0.604 0.700 0.400 N 1.357 11 residues pruned to eliminate duplicates Z: 9 14.792 2.074 1.023 0.765 0.750 0.375 CB 1.313 19 residues pruned to eliminate duplicates Z: 19 12.018 2.034 0.672 0.483 0.778 0.556 CB 1.089 19 residues pruned to eliminate duplicates Z: 28 19.670 2.063 0.588 0.486 0.889 0.519 CB 1.318 28 residues pruned to eliminate duplicates Z: 8 6.864 1.843 0.769 0.438 0.857 0.429 CB 0.989 8 residues pruned to eliminate duplicates Z: 9 9.110 1.862 0.934 0.498 0.750 0.375 CB 1.196 8 residues pruned to eliminate duplicates Z: 12 8.384 2.008 0.895 0.591 0.727 0.182 CB 0.837 12 residues pruned to eliminate duplicates Z: 8 3.288 2.123 0.343 0.223 0.571 0.286 CB 1.055 3 residues pruned to eliminate duplicates Z: 6 4.321 1.727 0.253 0.272 1.000 0.800 CB 1.156 5 residues pruned to eliminate duplicates Z: 10 10.673 1.964 0.639 0.705 0.889 0.111 CB 1.031 10 residues pruned to eliminate duplicates Z: 10 9.052 1.956 0.409 0.498 0.889 0.556 CB 1.234 10 residues pruned to eliminate duplicates Z: 18 9.373 1.936 0.316 0.368 0.824 0.294 CB 1.249 18 residues pruned to eliminate duplicates Z: 18 8.755 1.907 0.451 0.398 0.765 0.353 CB 1.117 18 residues pruned to eliminate duplicates Z: 8 4.747 1.927 0.588 0.381 0.571 0.143 CB 1.164 8 residues pruned to eliminate duplicates Z: 16 9.841 2.024 0.597 0.299 0.733 0.267 CB 1.341 17 residues pruned to eliminate duplicates Z: 9 7.957 1.989 0.330 0.713 0.750 0.125 CB 1.170 8 residues pruned to eliminate duplicates Z: 7 7.444 1.702 0.233 0.748 0.833 0.667 CA 1.392 Z: 6 4.161 1.812 0.272 0.634 0.600 0.600 CB 1.186 6 residues pruned to eliminate duplicates Z: 6 5.802 1.892 0.439 0.516 0.800 0.200 CB 1.172 6 residues pruned to eliminate duplicates Z: 7 5.050 1.897 0.392 0.464 0.667 0.167 CB 1.215 6 residues pruned to eliminate duplicates 120 residues left after pruning, divided into chains as follows: A: 6 B: 11 C: 7 D: 22 E: 17 F: 11 G: 36 H: 10 CC for partial structure against native data = 16.86 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.662, Connect. = 0.735 for dens.mod. cycle 1 = 0.300, Contrast = 0.758, Connect. = 0.757 for dens.mod. cycle 2 = 0.300, Contrast = 0.814, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.802, Connect. = 0.785 for dens.mod. cycle 4 = 0.300, Contrast = 0.791, Connect. = 0.787 for dens.mod. cycle 5 = 0.300, Contrast = 0.781, Connect. = 0.789 for dens.mod. cycle 6 = 0.300, Contrast = 0.773, Connect. = 0.791 for dens.mod. cycle 7 = 0.300, Contrast = 0.765, Connect. = 0.792 for dens.mod. cycle 8 = 0.300, Contrast = 0.759, Connect. = 0.794 for dens.mod. cycle 9 = 0.300, Contrast = 0.753, Connect. = 0.795 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1138 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 281 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 12.249 2.159 0.644 0.779 0.857 0.857 CB 1.190 B: 7 15.647 2.174 0.413 0.835 1.000 0.833 CB 1.557 7 residues pruned to eliminate duplicates C: 11 20.770 2.112 0.607 0.844 1.000 0.700 CB 1.440 D: 13 7.281 1.820 0.454 0.383 0.750 0.250 CB 1.200 E: 11 24.473 2.326 0.522 0.894 1.000 0.700 CB 1.568 11 residues pruned to eliminate duplicates F: 7 4.931 1.830 0.417 0.404 0.667 0.500 CB 1.288 5 residues pruned to eliminate duplicates G: 9 14.198 2.165 -0.055 0.877 1.000 1.000 CA 1.782 9 residues pruned to eliminate duplicates H: 7 9.361 1.881 0.509 0.692 0.833 0.500 CB 1.356 7 residues pruned to eliminate duplicates I: 12 19.025 2.100 0.421 0.872 1.000 0.909 CB 1.401 12 residues pruned to eliminate duplicates J: 11 19.619 2.147 0.756 0.843 0.900 0.800 CB 1.361 11 residues pruned to eliminate duplicates K: 12 15.566 2.143 0.198 0.842 0.909 0.818 CB 1.497 12 residues pruned to eliminate duplicates L: 9 8.121 1.888 0.198 0.795 0.750 0.500 CB 1.307 M: 14 15.670 1.754 0.691 0.731 0.846 0.615 CB 1.407 N: 10 6.568 1.583 0.465 0.722 0.778 0.333 CB 0.993 9 residues pruned to eliminate duplicates O: 6 16.351 2.235 0.395 0.806 1.000 0.600 CB 1.795 6 residues pruned to eliminate duplicates P: 6 10.039 2.140 0.600 0.617 1.000 0.600 CB 1.174 Q: 6 6.858 2.313 0.054 0.677 1.000 0.600 CB 1.069 6 residues pruned to eliminate duplicates R: 12 14.744 1.849 0.715 0.825 1.000 0.636 CB 1.058 12 residues pruned to eliminate duplicates S: 11 16.625 2.125 0.489 0.879 1.000 0.800 CB 1.205 11 residues pruned to eliminate duplicates T: 11 23.275 2.181 0.636 0.915 1.000 0.900 CB 1.458 11 residues pruned to eliminate duplicates U: 9 2.211 1.878 0.231 0.212 0.750 0.500 CB 0.633 V: 6 6.782 1.743 0.617 0.844 1.000 0.600 O 0.801 7 residues pruned to eliminate duplicates W: 11 14.350 2.132 0.532 0.520 0.900 0.400 CB 1.514 8 residues pruned to eliminate duplicates X: 7 3.648 1.499 0.113 0.480 0.667 0.667 N 1.366 Y: 10 12.821 1.833 0.505 0.675 0.889 0.889 CB 1.483 7 residues pruned to eliminate duplicates Z: 8 2.135 1.567 0.461 0.213 0.714 0.429 CB 0.692 Z: 9 3.276 1.820 0.332 0.161 0.500 0.125 O 1.446 Z: 6 9.267 1.941 0.680 0.580 0.800 0.800 O 1.470 Z: 7 4.862 1.639 0.221 0.441 1.000 0.500 CB 1.054 Z: 11 12.325 2.155 0.473 0.539 0.800 0.600 CB 1.478 11 residues pruned to eliminate duplicates Z: 12 14.941 1.902 0.568 0.698 0.909 0.364 CB 1.386 Z: 8 4.324 1.816 0.279 0.454 0.571 0.571 CB 1.291 Z: 17 6.147 1.875 0.305 0.358 0.625 0.312 CB 1.171 8 residues pruned to eliminate duplicates Z: 10 10.469 1.902 0.204 0.671 0.889 0.444 N 1.463 10 residues pruned to eliminate duplicates Z: 8 9.658 1.930 0.313 0.803 0.857 0.714 CB 1.289 6 1.604 1.482 -0.059 0.293 0.800 0.400 CB 0.811 ? 6 1.095 1.486 0.471 0.385 0.600 0.400 CB 0.422 ? Z: 11 19.214 2.244 0.494 0.874 0.900 0.900 CB 1.466 11 residues pruned to eliminate duplicates Z: 7 6.381 1.557 1.056 0.787 1.000 0.667 CB 0.632 Z: 7 4.065 1.515 0.548 0.334 0.667 0.500 CB 1.273 Z: 7 2.936 1.936 -0.032 0.275 0.667 0.167 CB 1.237 7 residues pruned to eliminate duplicates Z: 9 14.347 2.260 0.397 0.659 0.875 0.750 CB 1.585 9 residues pruned to eliminate duplicates Z: 9 6.305 1.869 0.556 0.417 0.625 0.250 CB 1.338 Z: 17 9.058 1.936 0.547 0.368 0.688 0.312 CB 1.267 9 residues pruned to eliminate duplicates Z: 6 2.399 1.423 -0.051 0.649 0.800 0.600 CB 0.864 Z: 8 7.854 2.029 0.365 0.829 0.857 0.571 CB 0.941 6 residues pruned to eliminate duplicates Z: 8 6.249 1.864 0.410 0.355 0.857 0.714 CB 1.226 Z: 8 2.649 1.553 0.219 0.207 0.714 0.571 CB 1.048 Z: 9 13.837 2.178 0.394 0.537 0.875 0.500 CB 1.776 9 residues pruned to eliminate duplicates Z: 12 5.132 1.917 0.400 0.223 0.545 0.455 CB 1.461 12 residues pruned to eliminate duplicates Z: 6 5.021 1.349 0.807 0.473 0.800 0.600 CB 1.184 Z: 12 10.629 1.692 0.760 0.648 0.909 0.727 CB 1.031 8 residues pruned to eliminate duplicates Z: 6 2.548 1.255 0.361 0.409 0.800 0.600 CB 0.917 6 1.902 1.338 1.235 0.275 0.400 0.400 O 0.917 ? 6 1.914 1.343 0.268 0.100 0.800 0.400 CB 1.047 ? Z: 8 11.809 1.792 0.588 0.759 1.000 0.571 CB 1.246 8 residues pruned to eliminate duplicates Z: 6 2.454 1.676 0.320 0.150 0.800 0.200 CB 0.954 Z: 7 2.690 1.916 0.080 0.244 0.667 0.333 CB 1.069 3 residues pruned to eliminate duplicates Z: 6 2.638 1.531 0.595 0.532 0.800 0.400 CB 0.585 Z: 8 3.717 1.366 -0.001 0.464 0.857 0.286 C 1.245 6 1.821 1.802 0.222 0.280 0.400 0.400 CB 1.185 ? Z: 7 7.777 1.817 0.181 0.879 1.000 1.000 CB 1.073 5 residues pruned to eliminate duplicates Z: 7 2.802 1.430 0.580 0.273 0.667 0.500 O 0.982 Z: 7 11.141 1.830 1.047 0.839 0.833 0.833 CB 1.088 7 residues pruned to eliminate duplicates Z: 8 3.110 1.333 0.884 0.256 0.571 0.286 N 1.083 6 residues pruned to eliminate duplicates Z: 6 2.842 1.535 0.167 0.739 0.800 0.600 CB 0.716 Z: 9 3.386 1.750 0.449 0.550 0.500 0.375 CB 0.899 9 residues pruned to eliminate duplicates Z: 6 5.881 1.379 0.994 0.816 1.000 1.000 CB 0.727 Z: 6 3.048 1.782 0.048 0.705 0.800 0.800 CB 0.757 6 residues pruned to eliminate duplicates Z: 6 4.917 1.290 0.543 0.470 1.000 0.200 O 1.139 Z: 9 9.999 1.955 0.099 0.784 0.875 0.625 CB 1.464 8 residues pruned to eliminate duplicates Z: 11 3.231 1.755 0.082 0.374 0.600 0.400 CB 1.026 6 1.173 1.271 0.576 0.297 0.600 0.600 CB 0.547 ? Z: 17 17.275 1.837 0.793 0.822 0.938 0.500 CB 1.058 29 residues pruned to eliminate duplicates Z: 7 2.859 1.379 0.391 0.285 0.667 0.167 O 1.163 Z: 7 3.343 1.426 0.349 0.269 0.833 0.500 CB 1.107 Z: 9 3.419 1.277 0.256 0.343 0.875 0.375 N 1.021 9 residues pruned to eliminate duplicates Z: 6 3.815 1.448 0.226 0.650 0.800 0.200 CB 1.044 Z: 14 7.068 1.743 0.594 0.435 0.769 0.385 CB 0.981 12 residues pruned to eliminate duplicates Z: 8 2.068 1.641 -0.152 0.747 0.857 0.714 CB 0.526 Z: 6 6.361 1.780 0.881 0.708 0.800 0.600 CB 0.879 Z: 8 2.203 1.552 0.141 0.116 0.571 0.429 CB 1.335 Z: 6 2.502 1.254 0.455 0.597 0.800 0.600 N 0.699 Using tripeptides from previous cycle as seeds Z: 9 11.910 1.626 0.732 0.733 1.000 0.625 N 1.213 Z: 10 9.206 1.693 0.301 0.630 1.000 0.556 CB 1.234 10 residues pruned to eliminate duplicates Z: 10 10.730 1.673 0.407 0.596 1.000 0.556 CA 1.386 9 residues pruned to eliminate duplicates Z: 10 10.022 1.713 0.434 0.628 1.000 0.556 CA 1.206 10 residues pruned to eliminate duplicates Z: 8 8.528 1.703 0.516 0.387 1.000 0.429 N 1.408 7 residues pruned to eliminate duplicates Z: 10 11.633 1.696 0.861 0.770 1.000 0.667 CA 0.967 10 residues pruned to eliminate duplicates Z: 8 6.618 1.581 1.015 0.577 0.857 0.286 CA 0.851 8 residues pruned to eliminate duplicates Z: 19 7.671 1.767 0.331 0.349 0.778 0.167 CB 1.164 18 residues pruned to eliminate duplicates Z: 7 4.228 1.724 0.325 0.266 0.833 0.333 CB 1.184 7 residues pruned to eliminate duplicates Z: 10 5.473 1.463 0.580 0.558 0.778 0.556 CB 0.959 8 residues pruned to eliminate duplicates Z: 8 4.862 1.433 0.237 0.831 0.857 0.714 CB 0.908 9 residues pruned to eliminate duplicates Z: 8 6.077 1.465 0.455 0.662 0.857 0.571 CB 1.082 8 residues pruned to eliminate duplicates Z: 8 6.098 1.507 0.566 0.768 0.857 0.571 CB 0.899 8 residues pruned to eliminate duplicates Z: 11 12.449 1.803 0.311 0.674 1.000 0.400 CB 1.418 10 residues pruned to eliminate duplicates Z: 11 11.995 1.780 0.457 0.690 0.900 0.700 CB 1.366 11 residues pruned to eliminate duplicates Z: 11 12.699 1.783 0.531 0.713 0.900 0.500 CB 1.348 11 residues pruned to eliminate duplicates Z: 15 11.613 2.010 0.228 0.492 0.929 0.429 CB 1.365 14 residues pruned to eliminate duplicates Z: 11 13.851 1.824 0.469 0.774 0.900 0.800 CB 1.425 11 residues pruned to eliminate duplicates Z: 13 9.548 1.977 0.321 0.432 0.917 0.417 CB 1.235 13 residues pruned to eliminate duplicates Z: 12 7.482 1.878 0.231 0.531 0.727 0.727 CB 1.301 12 residues pruned to eliminate duplicates Z: 17 7.989 1.887 0.262 0.375 0.875 0.500 CB 1.095 17 residues pruned to eliminate duplicates Z: 15 7.852 1.955 0.294 0.378 0.929 0.571 CB 1.018 15 residues pruned to eliminate duplicates Z: 13 11.698 2.063 0.433 0.445 0.917 0.500 CB 1.319 13 residues pruned to eliminate duplicates Z: 9 7.822 2.011 0.506 0.361 0.875 0.500 CB 1.212 10 residues pruned to eliminate duplicates Z: 15 19.787 1.924 0.724 0.862 0.929 0.571 CB 1.261 17 residues pruned to eliminate duplicates Z: 11 17.207 1.970 0.697 0.767 0.900 0.600 CB 1.427 11 residues pruned to eliminate duplicates Z: 9 15.392 2.166 0.439 0.805 1.000 0.500 CB 1.338 9 residues pruned to eliminate duplicates Z: 11 8.934 2.015 0.654 0.437 0.600 0.300 CB 1.508 11 residues pruned to eliminate duplicates Z: 13 11.105 1.884 0.710 0.519 0.750 0.417 N 1.302 13 residues pruned to eliminate duplicates Z: 12 18.260 2.064 0.669 0.716 1.000 0.727 CB 1.315 12 residues pruned to eliminate duplicates Z: 20 11.440 1.827 0.691 0.482 0.737 0.421 CB 1.174 20 residues pruned to eliminate duplicates Z: 13 17.244 1.940 0.529 0.705 1.000 0.667 CB 1.392 12 residues pruned to eliminate duplicates Z: 13 17.053 1.936 0.537 0.775 1.000 0.917 N 1.297 14 residues pruned to eliminate duplicates Z: 13 18.559 2.065 0.603 0.857 1.000 0.750 CB 1.192 13 residues pruned to eliminate duplicates Z: 13 19.699 2.033 0.552 0.867 1.000 0.833 CB 1.318 13 residues pruned to eliminate duplicates Z: 16 22.675 1.921 0.762 0.853 1.000 0.533 CB 1.278 17 residues pruned to eliminate duplicates Z: 15 20.497 1.942 0.779 0.870 0.929 0.429 CB 1.246 15 residues pruned to eliminate duplicates Z: 16 17.651 1.932 0.616 0.882 0.933 0.667 CB 1.132 16 residues pruned to eliminate duplicates 7 1.597 1.306 0.002 0.603 0.500 0.167 O 0.903 ? Z: 23 13.913 2.016 0.515 0.469 0.727 0.409 CB 1.378 12 residues pruned to eliminate duplicates Z: 12 18.839 2.196 0.388 0.824 0.909 0.636 CB 1.548 12 residues pruned to eliminate duplicates Z: 12 10.330 2.058 0.068 0.691 0.818 0.545 CB 1.454 12 residues pruned to eliminate duplicates Z: 16 17.411 2.056 0.413 0.668 1.000 0.600 CB 1.325 12 residues pruned to eliminate duplicates Z: 12 20.900 2.124 0.564 0.864 0.818 0.636 CB 1.699 15 residues pruned to eliminate duplicates Z: 12 20.514 2.128 0.411 0.859 1.000 0.818 CB 1.516 12 residues pruned to eliminate duplicates Z: 12 18.410 2.175 0.410 0.810 0.909 0.727 CB 1.520 23 residues pruned to eliminate duplicates Z: 12 17.264 2.191 0.377 0.838 0.909 0.818 CB 1.419 12 residues pruned to eliminate duplicates Z: 17 15.797 2.152 0.457 0.626 0.812 0.375 CB 1.376 17 residues pruned to eliminate duplicates Z: 21 16.987 2.051 0.603 0.517 0.800 0.450 CB 1.420 23 residues pruned to eliminate duplicates Z: 9 15.791 2.143 0.431 0.772 0.875 0.875 CB 1.635 9 residues pruned to eliminate duplicates Z: 11 9.990 2.073 0.332 0.465 0.900 0.400 CB 1.317 11 residues pruned to eliminate duplicates Z: 13 10.058 1.951 0.411 0.426 0.917 0.500 CB 1.243 13 residues pruned to eliminate duplicates Z: 8 12.432 2.282 0.328 0.475 0.857 0.429 CB 1.856 8 residues pruned to eliminate duplicates Z: 21 10.972 2.039 0.447 0.315 0.700 0.350 CB 1.457 21 residues pruned to eliminate duplicates Z: 10 13.628 2.270 0.507 0.579 0.778 0.556 CB 1.583 10 residues pruned to eliminate duplicates Z: 14 10.168 2.086 0.404 0.388 0.692 0.462 CB 1.567 14 residues pruned to eliminate duplicates Z: 13 12.420 2.040 0.399 0.542 0.833 0.583 CB 1.448 16 residues pruned to eliminate duplicates Z: 7 5.354 1.560 0.195 0.435 1.000 0.333 CB 1.253 8 residues pruned to eliminate duplicates 7 1.475 1.710 0.508 0.295 0.333 0.167 CB 0.880 ? Z: 10 6.821 1.995 0.308 0.392 0.778 0.556 CB 1.255 7 residues pruned to eliminate duplicates Z: 17 18.027 1.822 0.942 0.671 1.000 0.750 CB 1.088 17 residues pruned to eliminate duplicates Z: 15 8.943 1.781 0.427 0.630 0.786 0.571 CB 1.059 18 residues pruned to eliminate duplicates Z: 6 7.472 1.731 0.516 0.538 1.000 0.400 CB 1.226 6 residues pruned to eliminate duplicates Z: 11 10.754 1.828 0.525 0.656 0.800 0.600 CB 1.319 11 residues pruned to eliminate duplicates Z: 7 5.064 2.006 0.383 0.527 0.833 0.333 CB 0.871 7 residues pruned to eliminate duplicates Z: 13 9.542 1.923 0.517 0.391 0.750 0.500 N 1.413 13 residues pruned to eliminate duplicates Z: 8 12.693 2.019 0.564 0.641 0.857 0.714 N 1.554 8 residues pruned to eliminate duplicates Z: 23 10.887 1.952 0.511 0.359 0.682 0.364 CB 1.344 37 residues pruned to eliminate duplicates Z: 11 19.366 1.922 0.909 0.857 1.000 0.700 CB 1.230 11 residues pruned to eliminate duplicates Z: 7 5.850 1.969 0.382 0.495 0.833 0.333 CB 1.058 7 residues pruned to eliminate duplicates Z: 8 5.779 2.015 0.644 0.333 0.714 0.571 CB 1.107 8 residues pruned to eliminate duplicates Z: 8 8.383 1.943 0.715 0.453 0.857 0.286 CB 1.164 8 residues pruned to eliminate duplicates Z: 7 8.086 2.049 0.806 0.550 1.000 0.333 CB 0.850 7 residues pruned to eliminate duplicates Z: 6 5.036 2.046 1.134 0.650 0.800 0.400 CB 0.561 6 residues pruned to eliminate duplicates Z: 8 6.730 2.248 0.666 0.267 0.714 0.429 CB 1.240 Z: 9 8.761 2.008 0.407 0.618 0.750 0.250 CB 1.307 9 residues pruned to eliminate duplicates Z: 10 8.974 2.049 0.402 0.551 0.667 0.333 CB 1.486 10 residues pruned to eliminate duplicates Z: 10 12.968 2.046 0.557 0.567 0.889 0.333 CB 1.431 17 residues pruned to eliminate duplicates Z: 8 10.471 2.100 0.643 0.668 0.714 0.286 CB 1.375 9 residues pruned to eliminate duplicates Z: 10 8.272 1.719 0.472 0.698 0.778 0.444 CB 1.170 10 residues pruned to eliminate duplicates Z: 13 13.234 1.943 0.597 0.497 0.833 0.500 CB 1.482 13 residues pruned to eliminate duplicates Z: 8 8.387 1.905 0.728 0.597 0.857 0.429 CB 1.024 8 residues pruned to eliminate duplicates Z: 13 9.359 1.959 0.384 0.368 0.833 0.500 N 1.379 13 residues pruned to eliminate duplicates 129 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 6 D: 6 E: 12 F: 9 G: 21 H: 16 I: 37 J: 7 CC for partial structure against native data = 16.45 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.623, Connect. = 0.737 for dens.mod. cycle 1 = 0.300, Contrast = 0.719, Connect. = 0.754 for dens.mod. cycle 2 = 0.300, Contrast = 0.774, Connect. = 0.779 for dens.mod. cycle 3 = 0.300, Contrast = 0.766, Connect. = 0.783 for dens.mod. cycle 4 = 0.300, Contrast = 0.762, Connect. = 0.786 for dens.mod. cycle 5 = 0.300, Contrast = 0.753, Connect. = 0.788 for dens.mod. cycle 6 = 0.300, Contrast = 0.749, Connect. = 0.790 for dens.mod. cycle 7 = 0.300, Contrast = 0.742, Connect. = 0.791 for dens.mod. cycle 8 = 0.300, Contrast = 0.738, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.734, Connect. = 0.793 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1123 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 276 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 18.937 2.099 0.346 0.849 0.909 0.818 CB 1.647 B: 11 21.024 2.271 0.258 0.879 1.000 0.800 CB 1.687 12 residues pruned to eliminate duplicates C: 11 22.559 2.232 0.497 0.901 0.900 0.800 CB 1.695 11 residues pruned to eliminate duplicates D: 11 24.185 2.242 0.635 0.878 0.900 0.700 CB 1.683 11 residues pruned to eliminate duplicates E: 11 18.584 2.218 0.167 0.852 0.900 0.800 CB 1.865 11 residues pruned to eliminate duplicates F: 9 9.603 2.011 0.522 0.866 0.875 0.875 CB 0.928 G: 11 25.432 2.240 0.570 0.908 1.000 0.700 CB 1.625 11 residues pruned to eliminate duplicates H: 8 8.176 1.914 0.375 0.845 0.857 0.714 CB 1.018 I: 6 5.029 2.110 0.226 0.498 0.800 0.600 CB 1.089 J: 7 7.476 2.071 0.337 0.871 0.833 0.667 CB 0.965 7 residues pruned to eliminate duplicates K: 11 25.478 2.162 0.659 0.883 0.900 0.800 CB 1.804 11 residues pruned to eliminate duplicates L: 11 15.575 2.220 0.263 0.780 0.900 0.600 CB 1.525 11 residues pruned to eliminate duplicates M: 8 11.530 1.960 0.488 0.897 1.000 1.000 CB 1.070 8 residues pruned to eliminate duplicates N: 13 4.237 1.782 0.494 0.165 0.583 0.250 CB 1.183 O: 13 16.880 2.044 0.495 0.815 0.917 0.667 CB 1.323 P: 7 10.634 1.591 0.870 0.774 1.000 0.333 CB 1.145 Q: 9 9.943 1.911 0.565 0.701 0.750 0.375 CB 1.305 R: 8 12.466 2.157 0.238 0.749 0.857 0.714 N 1.648 8 residues pruned to eliminate duplicates S: 9 5.399 1.664 0.502 0.834 0.875 0.625 CB 0.654 9 residues pruned to eliminate duplicates T: 10 16.549 1.886 0.509 0.750 1.000 0.556 CB 1.550 U: 6 8.063 2.152 0.743 0.557 0.600 0.400 CB 1.517 6 residues pruned to eliminate duplicates V: 8 9.905 1.970 0.112 0.901 1.000 1.000 CB 1.220 8 residues pruned to eliminate duplicates W: 9 8.782 1.802 0.587 0.589 1.000 0.750 CB 0.997 9 residues pruned to eliminate duplicates X: 8 10.479 2.182 0.132 0.760 0.857 0.714 CB 1.485 8 residues pruned to eliminate duplicates Y: 10 9.225 1.773 0.530 0.730 0.889 0.556 CB 1.037 10 residues pruned to eliminate duplicates Z: 9 13.610 1.874 0.516 0.633 1.000 0.750 CB 1.495 9 residues pruned to eliminate duplicates Z: 6 2.697 1.579 0.296 0.477 1.000 0.200 CB 0.604 Z: 10 15.404 2.252 0.051 0.859 0.889 0.889 CB 1.796 10 residues pruned to eliminate duplicates Z: 8 3.152 1.653 0.158 0.201 0.714 0.429 CB 1.242 Z: 10 11.765 1.759 0.642 0.742 0.889 0.556 CB 1.230 10 residues pruned to eliminate duplicates Z: 9 16.552 2.183 0.358 0.838 0.875 0.625 CA 1.686 9 residues pruned to eliminate duplicates Z: 10 11.618 2.011 0.550 0.763 0.889 0.556 CB 1.107 9 residues pruned to eliminate duplicates Z: 6 3.878 1.701 0.361 0.716 0.800 0.600 CB 0.770 Z: 11 9.695 1.934 0.905 0.521 0.700 0.200 CB 1.163 11 residues pruned to eliminate duplicates 6 1.588 1.595 0.509 0.377 0.600 0.400 CB 0.561 ? Z: 11 15.699 2.122 0.414 0.827 0.900 0.500 CB 1.386 11 residues pruned to eliminate duplicates Z: 13 4.065 1.874 0.393 0.182 0.667 0.417 CB 0.988 9 residues pruned to eliminate duplicates Z: 11 8.477 1.699 0.401 0.825 0.900 0.700 CB 0.944 Z: 8 12.665 2.129 0.092 0.824 1.000 0.857 CB 1.555 8 residues pruned to eliminate duplicates Z: 7 2.427 1.890 0.111 0.169 0.500 0.333 CB 1.410 Z: 8 4.489 1.540 0.522 0.656 0.714 0.571 CB 0.877 Z: 6 6.729 1.661 0.454 0.686 0.800 0.400 N 1.313 Z: 12 18.689 1.977 0.539 0.778 0.909 0.909 CB 1.593 11 residues pruned to eliminate duplicates Z: 7 10.268 1.990 0.309 0.777 1.000 0.333 CB 1.260 7 residues pruned to eliminate duplicates Z: 6 2.103 1.824 -0.102 0.330 0.800 0.400 N 0.865 Z: 6 3.786 1.633 0.745 0.282 0.600 0.400 O 1.267 Z: 7 3.319 1.273 0.262 0.560 0.833 0.500 N 0.955 Z: 9 3.621 1.593 0.468 0.220 0.625 0.250 CB 1.216 Z: 8 4.898 1.677 0.518 0.411 0.857 0.429 CB 0.931 7 residues pruned to eliminate duplicates Z: 10 6.648 1.911 0.560 0.598 0.778 0.556 CB 0.870 10 residues pruned to eliminate duplicates Z: 6 5.166 1.418 0.493 0.694 1.000 0.800 CB 0.914 Z: 7 3.659 1.834 0.381 0.407 0.667 0.500 CB 0.975 Z: 11 9.694 1.726 0.233 0.870 1.000 0.800 CB 1.052 Z: 20 9.873 1.956 0.326 0.354 0.842 0.316 CB 1.214 15 residues pruned to eliminate duplicates Z: 6 3.639 1.735 0.433 0.288 0.600 0.600 C 1.385 Z: 7 6.945 1.954 0.549 0.627 0.833 0.667 CB 0.998 7 residues pruned to eliminate duplicates Z: 8 4.278 1.648 0.970 0.315 0.571 0.429 CB 1.069 Z: 7 3.430 1.383 0.118 0.467 1.000 0.833 C 0.936 Z: 6 2.218 1.449 0.365 0.177 0.800 0.200 N 0.926 Z: 6 3.510 1.488 0.532 0.446 0.800 0.600 CB 0.910 8 1.726 1.823 0.077 0.071 0.429 0.143 O 1.357 ? Z: 11 13.211 1.873 0.205 0.754 1.000 0.600 N 1.476 13 residues pruned to eliminate duplicates 7 1.609 1.574 0.158 0.106 0.667 0.500 CB 0.891 ? Z: 6 5.125 1.170 1.056 0.695 0.800 0.600 O 0.997 Z: 9 6.178 1.767 0.274 0.550 0.750 0.625 N 1.231 Z: 6 2.271 1.409 0.219 0.300 0.800 0.400 O 0.924 Z: 11 6.128 1.593 0.592 0.243 0.800 0.400 CB 1.286 Z: 7 7.986 1.832 0.859 0.796 0.833 0.667 CB 0.886 Z: 6 7.585 2.049 0.376 0.818 1.000 1.000 CB 0.913 Z: 9 2.826 1.449 0.402 0.397 0.625 0.125 CB 0.876 Z: 8 16.196 2.379 0.198 0.790 1.000 0.857 CB 1.664 8 residues pruned to eliminate duplicates Z: 6 2.485 1.616 0.381 0.367 0.600 0.400 CB 0.958 Z: 11 6.329 1.368 0.538 0.682 0.900 0.500 CB 0.894 Z: 7 3.076 1.644 0.782 0.692 0.833 0.667 CB 0.431 Z: 6 2.293 1.300 0.111 0.281 1.000 0.600 CB 0.910 Z: 6 3.411 1.342 0.107 0.788 1.000 0.800 CB 0.798 Z: 7 5.017 1.502 0.060 0.622 1.000 0.667 C 1.147 Z: 13 6.387 2.101 0.049 0.391 0.750 0.250 CB 1.251 10 residues pruned to eliminate duplicates Z: 10 4.018 1.437 0.479 0.250 0.667 0.556 N 1.259 Z: 7 4.293 1.810 0.267 0.674 0.833 0.667 CB 0.781 Z: 11 2.797 1.299 0.197 0.415 0.800 0.400 CB 0.777 Z: 6 4.168 1.689 0.150 0.519 1.000 0.200 CB 0.941 Z: 7 2.038 1.684 0.082 0.213 0.500 0.167 CB 1.283 Z: 16 3.723 1.910 -0.058 0.231 0.733 0.467 CB 0.997 19 residues pruned to eliminate duplicates Z: 13 6.720 1.714 0.257 0.428 0.917 0.500 CB 1.059 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.256 1.190 0.423 0.502 0.800 0.200 N 1.073 Z: 9 15.566 1.947 0.513 0.771 1.000 0.875 CB 1.470 9 residues pruned to eliminate duplicates Z: 12 10.237 1.860 0.663 0.503 0.818 0.545 CB 1.216 12 residues pruned to eliminate duplicates Z: 10 18.556 1.925 0.903 0.640 1.000 0.667 CB 1.481 11 residues pruned to eliminate duplicates Z: 8 17.400 2.034 0.718 0.792 1.000 0.714 CA 1.457 8 residues pruned to eliminate duplicates Z: 12 12.545 1.828 0.748 0.497 1.000 0.545 CB 1.188 11 residues pruned to eliminate duplicates Z: 10 16.248 1.836 0.600 0.748 1.000 1.000 CB 1.477 11 residues pruned to eliminate duplicates Z: 9 17.395 1.946 0.810 0.657 1.000 0.625 CA 1.508 10 residues pruned to eliminate duplicates Z: 10 13.459 1.919 0.451 0.680 1.000 0.556 CB 1.366 9 residues pruned to eliminate duplicates Z: 11 16.400 1.960 0.676 0.583 1.000 0.600 CB 1.458 11 residues pruned to eliminate duplicates Z: 12 9.166 1.843 0.409 0.539 0.909 0.455 CB 1.127 12 residues pruned to eliminate duplicates Z: 8 4.049 1.565 0.143 0.523 1.000 0.286 N 0.836 Z: 9 10.432 1.624 0.288 0.867 1.000 1.000 CB 1.290 15 residues pruned to eliminate duplicates Z: 8 10.043 1.632 0.467 0.890 1.000 0.857 N 1.140 8 residues pruned to eliminate duplicates Z: 6 4.106 1.657 -0.086 0.700 0.800 0.800 CB 1.263 6 residues pruned to eliminate duplicates Z: 12 5.080 1.662 0.075 0.531 0.818 0.545 CB 1.016 12 residues pruned to eliminate duplicates Z: 7 3.657 1.610 -0.026 0.407 1.000 0.333 CB 1.049 7 residues pruned to eliminate duplicates Z: 6 2.640 1.568 0.167 0.682 0.800 0.400 CB 0.682 6 residues pruned to eliminate duplicates Z: 14 6.933 2.142 0.086 0.328 0.692 0.308 CB 1.441 14 residues pruned to eliminate duplicates Z: 13 6.526 2.200 0.146 0.319 0.667 0.583 CB 1.368 13 residues pruned to eliminate duplicates Z: 8 6.909 1.800 0.354 0.477 0.857 0.286 CB 1.280 6 residues pruned to eliminate duplicates Z: 9 16.907 1.992 0.453 0.772 1.000 0.500 N 1.624 11 residues pruned to eliminate duplicates Z: 8 10.171 1.859 0.560 0.672 0.857 0.143 N 1.320 8 residues pruned to eliminate duplicates Z: 17 10.559 2.052 0.330 0.404 0.688 0.312 CB 1.556 17 residues pruned to eliminate duplicates Z: 10 7.262 2.164 0.296 0.440 0.889 0.556 CB 1.033 10 residues pruned to eliminate duplicates Z: 13 7.547 1.996 0.358 0.278 0.750 0.500 CB 1.377 13 residues pruned to eliminate duplicates Z: 17 5.658 1.946 0.211 0.261 0.688 0.250 CB 1.147 17 residues pruned to eliminate duplicates Z: 15 6.179 2.093 0.433 0.204 0.571 0.286 CB 1.369 15 residues pruned to eliminate duplicates Z: 12 7.396 2.181 0.416 0.187 0.818 0.273 CB 1.285 12 residues pruned to eliminate duplicates Z: 13 6.248 2.144 0.085 0.344 0.750 0.333 CB 1.226 13 residues pruned to eliminate duplicates Z: 14 8.064 2.085 0.541 0.204 0.769 0.308 CB 1.286 14 residues pruned to eliminate duplicates Z: 10 6.385 2.235 0.285 0.460 0.667 0.556 CB 1.158 10 residues pruned to eliminate duplicates Z: 9 7.105 2.048 0.278 0.378 0.875 0.500 CB 1.250 17 residues pruned to eliminate duplicates Z: 9 14.215 2.113 0.193 0.747 1.000 0.375 CB 1.599 9 residues pruned to eliminate duplicates Z: 12 6.185 1.784 0.259 0.511 0.818 0.182 CB 1.003 12 residues pruned to eliminate duplicates Z: 11 14.901 2.162 0.467 0.726 0.800 0.700 CB 1.515 11 residues pruned to eliminate duplicates Z: 11 15.683 2.100 0.538 0.735 0.900 0.300 CB 1.381 11 residues pruned to eliminate duplicates Z: 11 17.326 2.111 0.786 0.698 0.900 0.500 CB 1.348 11 residues pruned to eliminate duplicates Z: 12 13.452 2.101 0.467 0.660 0.818 0.273 CB 1.387 12 residues pruned to eliminate duplicates Z: 13 17.314 2.020 0.546 0.688 0.917 0.417 CB 1.469 13 residues pruned to eliminate duplicates Z: 13 17.010 2.002 0.599 0.699 0.917 0.583 CB 1.397 14 residues pruned to eliminate duplicates Z: 11 21.590 2.086 0.850 0.880 1.000 0.800 CB 1.282 11 residues pruned to eliminate duplicates Z: 17 15.672 1.864 0.714 0.681 0.812 0.312 CB 1.278 14 residues pruned to eliminate duplicates Z: 14 11.915 1.959 0.421 0.805 0.769 0.308 CB 1.183 14 residues pruned to eliminate duplicates Z: 12 6.803 1.881 0.432 0.457 0.727 0.182 CB 1.095 12 residues pruned to eliminate duplicates Z: 13 7.526 1.831 0.349 0.505 0.750 0.167 CB 1.167 12 residues pruned to eliminate duplicates Z: 11 20.527 2.184 0.209 0.847 1.000 0.600 CB 1.825 11 residues pruned to eliminate duplicates Z: 12 19.357 2.160 0.204 0.821 1.000 0.727 CB 1.698 12 residues pruned to eliminate duplicates Z: 10 14.972 2.298 0.017 0.658 1.000 0.778 CB 1.844 10 residues pruned to eliminate duplicates Z: 12 18.021 2.105 0.304 0.824 0.909 0.727 CB 1.645 12 residues pruned to eliminate duplicates Z: 11 23.610 2.279 0.411 0.879 1.000 0.600 CB 1.684 11 residues pruned to eliminate duplicates Z: 9 23.833 2.334 0.562 0.835 1.000 0.625 CB 1.730 9 residues pruned to eliminate duplicates Z: 11 13.077 1.981 0.532 0.581 0.900 0.300 CB 1.401 11 residues pruned to eliminate duplicates Z: 10 13.359 2.059 0.347 0.664 0.889 0.444 CB 1.552 10 residues pruned to eliminate duplicates Z: 11 13.233 2.012 0.616 0.513 0.800 0.600 CB 1.589 11 residues pruned to eliminate duplicates Z: 13 6.713 1.750 0.371 0.422 0.833 0.500 CB 1.051 13 residues pruned to eliminate duplicates Z: 10 10.317 2.071 0.403 0.485 0.889 0.556 CB 1.352 8 residues pruned to eliminate duplicates Z: 10 13.624 2.061 0.448 0.704 0.889 0.778 CB 1.422 10 residues pruned to eliminate duplicates Z: 11 13.568 2.116 0.391 0.522 1.000 0.600 CB 1.426 20 residues pruned to eliminate duplicates Z: 9 13.439 2.137 0.601 0.689 1.000 0.625 CB 1.168 9 residues pruned to eliminate duplicates Z: 12 9.767 2.025 0.326 0.468 0.818 0.545 CB 1.385 12 residues pruned to eliminate duplicates Z: 10 10.916 2.159 0.195 0.592 0.889 0.556 CB 1.453 10 residues pruned to eliminate duplicates Z: 22 8.665 1.780 0.352 0.330 0.762 0.238 CB 1.243 22 residues pruned to eliminate duplicates Z: 11 10.031 1.937 0.697 0.485 0.700 0.400 N 1.399 11 residues pruned to eliminate duplicates Z: 12 8.572 1.909 0.555 0.442 0.727 0.273 CB 1.271 12 residues pruned to eliminate duplicates Z: 21 9.588 1.930 0.568 0.327 0.750 0.350 CB 1.142 27 residues pruned to eliminate duplicates Z: 18 6.952 1.897 0.656 0.297 0.471 0.353 CB 1.431 18 residues pruned to eliminate duplicates Z: 15 5.017 2.005 0.425 0.196 0.500 0.357 CB 1.348 Z: 6 2.870 1.823 0.278 0.262 0.800 0.600 CB 0.904 6 residues pruned to eliminate duplicates Z: 6 4.174 1.700 -0.019 0.486 0.800 0.400 CA 1.419 Z: 7 11.451 1.746 0.489 0.675 1.000 0.500 CA 1.530 5 residues pruned to eliminate duplicates Z: 7 13.110 1.923 0.747 0.717 0.833 0.500 N 1.571 14 residues pruned to eliminate duplicates Z: 8 9.010 1.902 0.344 0.869 1.000 1.000 CB 0.973 13 residues pruned to eliminate duplicates Z: 8 13.413 1.764 0.758 0.781 0.857 0.714 O 1.488 11 residues pruned to eliminate duplicates Z: 10 13.382 1.848 0.833 0.866 1.000 0.778 CB 0.965 9 residues pruned to eliminate duplicates Z: 10 11.739 1.897 0.718 0.813 1.000 0.778 CB 0.914 10 residues pruned to eliminate duplicates Z: 11 6.861 1.964 0.297 0.502 0.800 0.600 CB 1.062 11 residues pruned to eliminate duplicates Z: 7 6.227 2.036 0.422 0.513 0.833 0.667 CB 1.040 7 residues pruned to eliminate duplicates Z: 10 5.224 1.816 0.285 0.470 0.778 0.444 CB 0.989 10 residues pruned to eliminate duplicates Z: 8 8.547 2.058 0.401 0.560 0.714 0.143 CB 1.480 8 residues pruned to eliminate duplicates Z: 11 7.065 1.780 0.493 0.458 0.700 0.200 CB 1.254 11 residues pruned to eliminate duplicates Z: 9 8.495 1.936 0.305 0.539 0.875 0.250 CB 1.307 7 residues pruned to eliminate duplicates Z: 8 12.453 2.055 0.570 0.577 0.857 0.143 CB 1.580 11 residues pruned to eliminate duplicates Z: 9 8.267 1.833 0.735 0.580 0.750 0.250 N 1.134 9 residues pruned to eliminate duplicates 131 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 8 E: 10 F: 13 G: 20 H: 17 I: 11 J: 14 K: 12 L: 8 CC for partial structure against native data = 18.11 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.593, Connect. = 0.738 for dens.mod. cycle 1 = 0.300, Contrast = 0.687, Connect. = 0.761 for dens.mod. cycle 2 = 0.300, Contrast = 0.751, Connect. = 0.784 for dens.mod. cycle 3 = 0.300, Contrast = 0.747, Connect. = 0.788 for dens.mod. cycle 4 = 0.300, Contrast = 0.744, Connect. = 0.790 for dens.mod. cycle 5 = 0.300, Contrast = 0.740, Connect. = 0.792 for dens.mod. cycle 6 = 0.300, Contrast = 0.737, Connect. = 0.793 for dens.mod. cycle 7 = 0.300, Contrast = 0.734, Connect. = 0.794 for dens.mod. cycle 8 = 0.300, Contrast = 0.731, Connect. = 0.796 for dens.mod. cycle 9 = 0.300, Contrast = 0.730, Connect. = 0.797 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1104 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 268 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 27.446 2.268 0.672 0.886 1.000 0.700 CB 1.652 B: 8 19.138 2.239 0.480 0.859 1.000 0.571 CB 1.605 C: 10 16.271 1.996 0.599 0.778 1.000 0.778 CB 1.330 10 residues pruned to eliminate duplicates D: 11 16.575 2.273 0.496 0.861 0.700 0.500 CB 1.617 11 residues pruned to eliminate duplicates E: 10 11.207 2.050 0.207 0.910 1.000 0.889 CB 1.071 F: 10 6.199 1.734 0.436 0.713 0.778 0.556 CB 0.880 10 residues pruned to eliminate duplicates G: 8 13.480 2.043 0.621 0.889 1.000 0.714 CB 1.108 8 residues pruned to eliminate duplicates H: 12 15.339 2.134 0.210 0.827 1.000 0.727 CB 1.349 12 residues pruned to eliminate duplicates I: 9 7.612 1.813 0.307 0.768 0.875 0.500 CB 1.024 J: 10 15.857 2.085 0.461 0.797 0.889 0.778 CB 1.505 10 residues pruned to eliminate duplicates K: 8 17.036 2.119 0.733 0.614 0.857 0.714 CA 1.836 8 residues pruned to eliminate duplicates L: 11 13.500 2.094 0.393 0.832 0.700 0.700 N 1.569 11 residues pruned to eliminate duplicates M: 10 17.206 2.120 0.841 0.882 0.889 0.667 CB 1.197 10 residues pruned to eliminate duplicates N: 7 20.444 2.217 0.576 0.812 1.000 0.500 CB 1.820 6 residues pruned to eliminate duplicates O: 17 9.895 1.954 0.342 0.364 0.812 0.500 CB 1.344 P: 7 8.754 2.056 0.179 0.537 0.833 0.500 CA 1.705 7 residues pruned to eliminate duplicates Q: 11 9.667 2.110 0.160 0.525 0.900 0.600 CB 1.354 13 residues pruned to eliminate duplicates R: 7 9.276 1.704 0.656 0.630 0.833 0.667 O 1.424 S: 12 18.935 1.830 0.909 0.734 0.909 0.455 CB 1.457 T: 18 15.068 1.998 0.534 0.542 0.765 0.353 CB 1.496 9 residues pruned to eliminate duplicates U: 10 11.504 1.838 0.510 0.542 1.000 0.333 CB 1.326 7 residues pruned to eliminate duplicates V: 11 18.869 2.010 0.636 0.794 0.900 0.700 CB 1.557 11 residues pruned to eliminate duplicates W: 7 7.132 1.910 0.376 0.432 0.833 0.667 CB 1.427 X: 8 6.292 1.776 0.496 0.566 0.571 0.571 N 1.469 Y: 8 12.905 1.979 0.841 0.816 1.000 0.714 CB 1.017 9 residues pruned to eliminate duplicates Z: 8 16.008 2.200 0.327 0.769 1.000 0.571 CB 1.634 8 residues pruned to eliminate duplicates Z: 6 2.426 1.617 0.310 0.576 0.800 0.600 CB 0.595 Z: 12 21.077 2.110 0.509 0.871 1.000 0.636 CB 1.457 12 residues pruned to eliminate duplicates Z: 10 17.528 1.952 0.519 0.735 1.000 0.444 CB 1.595 9 residues pruned to eliminate duplicates Z: 10 10.393 1.923 0.312 0.712 0.778 0.444 CB 1.456 10 residues pruned to eliminate duplicates Z: 19 10.889 1.808 0.546 0.447 0.833 0.500 CB 1.164 9 residues pruned to eliminate duplicates Z: 6 5.044 2.114 0.084 0.648 1.000 1.000 CB 0.857 Z: 8 8.411 1.991 0.504 0.862 0.857 0.857 CB 0.910 8 residues pruned to eliminate duplicates Z: 6 3.711 2.050 0.348 0.816 0.800 0.800 CB 0.570 Z: 15 10.655 2.027 0.627 0.483 0.714 0.429 CB 1.230 15 residues pruned to eliminate duplicates Z: 7 2.062 1.591 0.137 0.442 0.667 0.500 CB 0.740 Z: 9 9.732 1.838 0.347 0.845 1.000 0.750 CB 1.034 7 residues pruned to eliminate duplicates Z: 7 6.859 1.485 0.826 0.761 0.833 0.667 CA 0.983 Z: 12 5.342 1.749 0.067 0.333 0.818 0.545 CB 1.266 Z: 9 11.845 2.224 0.412 0.902 0.875 0.875 CB 1.088 9 residues pruned to eliminate duplicates Z: 9 9.283 1.966 0.203 0.823 0.875 0.500 CB 1.198 9 residues pruned to eliminate duplicates Z: 7 5.146 1.770 -0.024 0.442 1.000 0.833 CB 1.291 Z: 9 15.101 2.015 0.496 0.720 0.875 0.500 O 1.659 9 residues pruned to eliminate duplicates Z: 9 4.183 1.613 0.480 0.762 0.625 0.625 CB 0.786 Z: 7 2.436 1.680 0.293 0.244 0.667 0.333 CB 0.923 Z: 8 7.117 1.641 0.342 0.577 0.857 0.571 N 1.324 Z: 10 10.341 1.885 0.297 0.826 1.000 0.667 CB 1.063 10 residues pruned to eliminate duplicates Z: 7 9.666 1.543 0.916 0.841 1.000 0.667 CB 0.995 7 residues pruned to eliminate duplicates Z: 7 9.308 2.108 0.351 0.829 0.833 0.500 CB 1.204 7 residues pruned to eliminate duplicates Z: 11 4.448 1.838 0.330 0.205 0.600 0.400 CB 1.361 Z: 10 16.034 1.933 0.505 0.833 0.889 0.778 N 1.550 10 residues pruned to eliminate duplicates Z: 9 5.786 1.790 0.267 0.668 0.875 0.500 CB 0.883 9 residues pruned to eliminate duplicates Z: 11 11.166 2.172 0.422 0.474 0.800 0.400 CB 1.467 21 residues pruned to eliminate duplicates Z: 9 12.226 1.786 0.435 0.777 1.000 0.500 CB 1.320 9 residues pruned to eliminate duplicates Z: 19 10.757 1.845 0.464 0.476 0.778 0.444 CB 1.236 15 residues pruned to eliminate duplicates Z: 8 3.443 1.308 0.379 0.737 0.857 0.714 CB 0.681 6 1.765 1.022 0.079 0.765 0.800 0.600 N 0.707 ? Z: 7 8.501 1.859 0.589 0.675 1.000 0.667 CB 1.000 Z: 6 7.593 1.835 0.209 0.738 1.000 0.400 CB 1.236 Z: 8 9.189 1.981 0.379 0.612 0.714 0.286 N 1.601 8 residues pruned to eliminate duplicates Z: 7 3.223 1.640 -0.115 0.432 0.833 0.500 CB 1.167 Z: 7 7.593 1.985 0.283 0.750 1.000 0.833 CB 0.974 7 residues pruned to eliminate duplicates Z: 9 17.707 2.051 0.397 0.711 1.000 0.625 CB 1.804 9 residues pruned to eliminate duplicates Z: 9 5.449 2.099 0.710 0.862 1.000 0.625 CB 0.394 9 residues pruned to eliminate duplicates Z: 8 4.082 1.944 0.262 0.220 0.571 0.429 O 1.528 8 residues pruned to eliminate duplicates Z: 17 9.757 1.779 0.353 0.456 0.812 0.500 CB 1.304 10 residues pruned to eliminate duplicates Z: 10 3.574 1.820 0.384 0.254 0.556 0.333 CB 1.129 Z: 7 3.703 1.588 0.659 0.356 0.667 0.167 CB 1.005 Z: 6 3.240 1.643 0.401 0.567 0.800 0.600 CB 0.737 Z: 15 9.493 1.633 0.318 0.733 0.857 0.643 CB 1.116 9 residues pruned to eliminate duplicates Z: 7 3.452 1.802 0.205 0.438 0.667 0.500 CB 1.038 Z: 11 8.518 1.687 0.622 0.584 0.800 0.400 N 1.136 11 residues pruned to eliminate duplicates 8 1.778 1.834 -0.241 0.462 1.000 0.571 CB 0.502 ? Z: 11 4.046 1.578 0.294 0.320 0.800 0.300 CB 0.955 Z: 8 3.132 1.538 0.769 0.239 0.571 0.571 CB 1.030 Z: 11 11.499 1.843 0.477 0.771 0.900 0.500 CB 1.169 9 residues pruned to eliminate duplicates Z: 9 11.992 2.087 0.373 0.892 1.000 0.875 CB 1.063 9 residues pruned to eliminate duplicates Z: 6 4.007 1.738 0.339 0.282 0.800 0.600 CB 1.231 Z: 6 3.142 1.484 0.663 0.403 0.600 0.200 CB 1.051 Z: 11 5.669 1.426 0.142 0.691 0.900 0.500 CB 1.027 Z: 8 15.459 1.930 0.490 0.872 1.000 0.857 N 1.481 8 residues pruned to eliminate duplicates Z: 6 3.425 1.472 0.582 0.525 0.800 0.600 CB 0.802 Z: 8 7.407 1.604 0.330 0.841 1.000 0.714 CB 0.978 8 residues pruned to eliminate duplicates Z: 11 7.062 1.690 0.085 0.732 0.700 0.700 CB 1.413 11 residues pruned to eliminate duplicates Z: 20 10.817 1.776 0.622 0.471 0.737 0.421 N 1.204 20 residues pruned to eliminate duplicates Z: 7 6.361 1.747 0.398 0.806 1.000 0.667 CB 0.814 14 residues pruned to eliminate duplicates Z: 10 4.360 1.643 0.447 0.331 0.667 0.333 CB 1.104 7 residues pruned to eliminate duplicates Z: 10 5.657 1.499 0.656 0.471 0.778 0.667 N 1.005 Z: 15 22.201 1.828 0.888 0.891 0.929 0.643 CB 1.331 17 residues pruned to eliminate duplicates Z: 9 7.231 1.700 0.267 0.787 1.000 0.750 CB 0.923 8 residues pruned to eliminate duplicates 6 1.568 1.354 0.146 0.296 0.600 0.400 N 0.947 ? Z: 11 22.948 2.312 0.535 0.893 0.900 0.700 CB 1.631 11 residues pruned to eliminate duplicates Z: 11 8.565 1.744 0.386 0.521 0.800 0.500 N 1.372 11 residues pruned to eliminate duplicates 6 1.375 1.608 0.184 0.100 0.600 0.400 CB 0.898 ? Z: 19 10.185 1.758 0.316 0.514 0.944 0.500 CB 1.084 17 residues pruned to eliminate duplicates Z: 8 2.445 1.572 0.187 0.387 0.571 0.143 CB 0.977 8 residues pruned to eliminate duplicates Z: 6 3.317 1.280 0.371 0.413 1.000 0.400 O 0.926 Z: 8 6.317 1.722 0.091 0.805 1.000 0.429 CB 0.974 8 residues pruned to eliminate duplicates Z: 8 2.494 1.279 0.490 0.270 0.571 0.286 O 1.124 2 residues pruned to eliminate duplicates Z: 8 5.004 1.530 0.868 0.661 0.857 0.429 CB 0.665 Z: 8 4.625 1.538 0.285 0.316 0.857 0.429 CB 1.265 Z: 7 4.786 2.029 0.342 0.616 0.667 0.500 CB 0.965 7 residues pruned to eliminate duplicates Z: 6 2.968 1.645 0.021 0.448 0.800 0.600 CB 1.042 Z: 8 2.348 1.505 0.280 0.211 0.714 0.429 CB 0.906 Using tripeptides from previous cycle as seeds Z: 7 4.425 1.405 0.378 0.488 1.000 0.333 CB 0.944 Z: 7 4.968 1.473 0.157 0.625 1.000 0.500 O 1.058 7 residues pruned to eliminate duplicates Z: 6 6.708 1.568 0.564 0.661 0.800 0.400 CB 1.316 6 residues pruned to eliminate duplicates Z: 7 6.849 1.509 0.495 0.726 1.000 0.833 CB 1.011 7 residues pruned to eliminate duplicates Z: 10 11.457 1.770 0.653 0.607 0.889 0.667 N 1.327 10 residues pruned to eliminate duplicates Z: 11 10.333 1.777 0.673 0.527 0.800 0.400 N 1.338 11 residues pruned to eliminate duplicates Z: 8 16.116 1.957 0.841 0.753 1.000 0.714 CA 1.349 8 residues pruned to eliminate duplicates Z: 10 12.495 1.854 0.840 0.582 0.889 0.556 CA 1.269 10 residues pruned to eliminate duplicates Z: 19 10.646 1.728 0.439 0.403 0.889 0.389 CB 1.258 19 residues pruned to eliminate duplicates Z: 13 4.784 1.605 0.532 0.274 0.667 0.417 CB 1.088 13 residues pruned to eliminate duplicates Z: 12 14.305 1.828 0.795 0.569 0.909 0.545 N 1.353 12 residues pruned to eliminate duplicates Z: 11 11.303 1.792 0.589 0.512 0.900 0.400 N 1.378 11 residues pruned to eliminate duplicates Z: 10 6.291 1.792 0.103 0.362 1.000 0.556 N 1.231 20 residues pruned to eliminate duplicates Z: 10 10.105 1.824 0.167 0.690 1.000 0.444 CB 1.330 10 residues pruned to eliminate duplicates Z: 8 4.934 1.890 0.057 0.470 1.000 0.286 N 0.963 8 residues pruned to eliminate duplicates Z: 9 4.667 1.790 0.078 0.400 0.875 0.250 N 1.086 9 residues pruned to eliminate duplicates Z: 9 7.631 1.812 0.153 0.587 1.000 0.625 CB 1.188 9 residues pruned to eliminate duplicates Z: 9 10.098 1.884 0.253 0.724 0.875 0.875 CB 1.413 9 residues pruned to eliminate duplicates Z: 13 8.755 1.740 0.309 0.561 0.833 0.667 CB 1.255 13 residues pruned to eliminate duplicates Z: 15 8.791 1.708 0.169 0.486 1.000 0.571 N 1.194 15 residues pruned to eliminate duplicates Z: 15 9.882 1.819 0.269 0.514 0.857 0.714 CB 1.316 16 residues pruned to eliminate duplicates Z: 8 9.202 1.731 0.294 0.826 1.000 0.714 CB 1.170 10 residues pruned to eliminate duplicates Z: 9 5.627 1.673 0.210 0.744 0.875 0.500 CB 0.903 9 residues pruned to eliminate duplicates Z: 7 4.095 1.693 0.352 0.327 0.667 0.167 O 1.326 6 residues pruned to eliminate duplicates Z: 8 8.976 1.741 0.884 0.668 0.714 0.571 O 1.239 8 residues pruned to eliminate duplicates Z: 27 12.415 1.842 0.365 0.422 0.808 0.346 CB 1.300 27 residues pruned to eliminate duplicates Z: 10 18.536 2.004 0.491 0.744 1.000 0.667 N 1.663 10 residues pruned to eliminate duplicates Z: 20 11.185 1.983 0.212 0.441 0.789 0.474 CB 1.436 20 residues pruned to eliminate duplicates Z: 17 12.796 2.072 0.338 0.477 0.812 0.500 CB 1.454 17 residues pruned to eliminate duplicates Z: 16 7.533 2.066 0.167 0.383 0.733 0.267 CB 1.247 16 residues pruned to eliminate duplicates Z: 17 9.919 2.059 0.349 0.324 0.812 0.312 CB 1.333 17 residues pruned to eliminate duplicates Z: 11 8.409 2.226 0.331 0.268 0.800 0.300 CB 1.461 11 residues pruned to eliminate duplicates Z: 17 10.697 2.136 0.405 0.362 0.750 0.375 CB 1.379 19 residues pruned to eliminate duplicates Z: 9 12.014 2.248 0.322 0.639 0.750 0.500 CB 1.672 9 residues pruned to eliminate duplicates Z: 11 21.141 2.118 0.719 0.687 0.900 0.300 N 1.719 11 residues pruned to eliminate duplicates Z: 9 11.979 2.193 0.474 0.616 0.875 0.500 CB 1.341 9 residues pruned to eliminate duplicates Z: 9 12.598 2.156 0.455 0.598 0.750 0.500 CB 1.725 9 residues pruned to eliminate duplicates Z: 11 9.129 2.053 0.313 0.431 0.800 0.400 CB 1.437 11 residues pruned to eliminate duplicates Z: 11 19.322 2.150 0.677 0.689 0.900 0.500 N 1.583 11 residues pruned to eliminate duplicates Z: 12 14.855 2.101 0.569 0.621 0.818 0.545 CB 1.481 12 residues pruned to eliminate duplicates Z: 14 19.279 2.043 0.813 0.757 0.769 0.462 CB 1.493 14 residues pruned to eliminate duplicates Z: 16 21.395 2.064 0.719 0.695 0.867 0.400 CB 1.503 15 residues pruned to eliminate duplicates Z: 18 21.809 2.009 0.810 0.627 0.882 0.353 CB 1.463 17 residues pruned to eliminate duplicates Z: 13 13.258 1.974 0.752 0.744 0.833 0.250 CB 1.068 13 residues pruned to eliminate duplicates Z: 7 4.286 1.877 0.439 0.308 0.667 0.167 CB 1.203 7 residues pruned to eliminate duplicates Z: 7 4.047 1.906 0.615 0.478 0.667 0.167 CB 0.823 7 residues pruned to eliminate duplicates Z: 16 6.949 1.908 0.427 0.337 0.800 0.133 CB 0.984 16 residues pruned to eliminate duplicates Z: 7 4.265 1.942 0.711 0.360 0.667 0.167 CB 0.913 7 residues pruned to eliminate duplicates Z: 11 22.059 2.297 0.463 0.885 0.900 0.800 CB 1.665 11 residues pruned to eliminate duplicates Z: 12 18.174 2.147 0.600 0.804 0.909 0.545 CB 1.345 12 residues pruned to eliminate duplicates Z: 10 23.252 2.240 0.764 0.835 1.000 0.778 CB 1.469 10 residues pruned to eliminate duplicates Z: 11 18.182 2.280 0.452 0.758 0.900 0.500 CB 1.533 11 residues pruned to eliminate duplicates Z: 11 25.694 2.274 0.599 0.889 1.000 0.600 CB 1.609 11 residues pruned to eliminate duplicates Z: 11 19.212 2.202 0.586 0.762 0.800 0.700 CB 1.723 11 residues pruned to eliminate duplicates Z: 12 16.209 2.191 0.505 0.797 0.818 0.727 CB 1.397 12 residues pruned to eliminate duplicates Z: 11 24.724 2.287 0.511 0.888 1.000 0.600 CB 1.629 11 residues pruned to eliminate duplicates Z: 12 18.569 2.187 0.472 0.817 0.909 0.636 CB 1.452 12 residues pruned to eliminate duplicates Z: 13 11.014 2.114 0.386 0.467 0.833 0.583 CB 1.347 13 residues pruned to eliminate duplicates Z: 16 8.352 2.016 0.486 0.350 0.733 0.467 CB 1.155 16 residues pruned to eliminate duplicates Z: 8 10.480 2.236 0.251 0.755 0.857 0.857 CB 1.316 10 residues pruned to eliminate duplicates Z: 9 10.091 1.885 0.222 0.575 1.000 0.750 CB 1.442 9 residues pruned to eliminate duplicates Z: 13 7.570 2.056 0.070 0.427 0.833 0.583 CB 1.287 13 residues pruned to eliminate duplicates Z: 10 10.333 2.151 0.213 0.652 0.889 0.667 CB 1.290 10 residues pruned to eliminate duplicates Z: 13 9.456 2.094 0.233 0.461 0.833 0.583 CB 1.320 11 residues pruned to eliminate duplicates Z: 8 12.214 1.917 0.519 0.877 1.000 1.000 CB 1.152 8 residues pruned to eliminate duplicates Z: 22 9.037 1.886 0.450 0.304 0.810 0.333 CB 1.109 21 residues pruned to eliminate duplicates Z: 9 11.673 1.994 0.626 0.619 1.000 0.500 CB 1.137 9 residues pruned to eliminate duplicates Z: 15 7.507 1.990 0.304 0.374 0.786 0.500 CB 1.127 15 residues pruned to eliminate duplicates Z: 17 9.638 2.009 0.349 0.361 0.875 0.375 CB 1.180 17 residues pruned to eliminate duplicates Z: 11 4.424 1.734 0.670 0.413 0.900 0.400 CB 0.588 8 residues pruned to eliminate duplicates Z: 7 6.803 1.749 0.635 0.634 1.000 0.667 CB 0.857 7 residues pruned to eliminate duplicates Z: 16 12.235 1.731 0.681 0.575 1.000 0.800 CB 1.010 12 residues pruned to eliminate duplicates Z: 12 13.878 1.992 0.624 0.866 1.000 1.000 CB 0.947 16 residues pruned to eliminate duplicates Z: 11 13.283 1.860 0.646 0.757 0.900 0.700 CB 1.213 11 residues pruned to eliminate duplicates Z: 13 9.427 1.839 0.381 0.554 0.833 0.417 CB 1.220 13 residues pruned to eliminate duplicates Z: 7 5.213 1.812 0.373 0.688 0.833 0.667 CB 0.865 9 residues pruned to eliminate duplicates Z: 13 13.162 1.906 0.446 0.790 0.917 0.833 CB 1.167 13 residues pruned to eliminate duplicates Z: 6 2.074 1.776 0.788 0.715 0.800 0.600 CB 0.300 6 residues pruned to eliminate duplicates Z: 6 7.135 2.037 0.778 0.775 1.000 0.600 CB 0.691 6 residues pruned to eliminate duplicates Z: 11 10.232 2.004 0.305 0.580 0.900 0.200 CB 1.274 11 residues pruned to eliminate duplicates Z: 9 10.522 2.127 0.529 0.563 0.875 0.250 CB 1.229 9 residues pruned to eliminate duplicates Z: 11 11.647 1.986 0.444 0.502 0.900 0.000 CB 1.423 11 residues pruned to eliminate duplicates Z: 10 6.684 2.019 0.459 0.314 0.889 0.333 CB 1.046 10 residues pruned to eliminate duplicates Z: 9 8.879 2.010 0.538 0.333 0.875 0.125 CB 1.393 9 residues pruned to eliminate duplicates Z: 11 10.083 2.057 0.561 0.534 0.800 0.200 CB 1.200 11 residues pruned to eliminate duplicates 143 residues left after pruning, divided into chains as follows: A: 11 B: 11 C: 9 D: 6 E: 7 F: 12 G: 41 H: 18 I: 16 J: 12 CC for partial structure against native data = 18.88 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.586, Connect. = 0.745 for dens.mod. cycle 1 = 0.300, Contrast = 0.668, Connect. = 0.763 for dens.mod. cycle 2 = 0.300, Contrast = 0.738, Connect. = 0.787 for dens.mod. cycle 3 = 0.300, Contrast = 0.736, Connect. = 0.789 for dens.mod. cycle 4 = 0.300, Contrast = 0.736, Connect. = 0.791 for dens.mod. cycle 5 = 0.300, Contrast = 0.732, Connect. = 0.794 for dens.mod. cycle 6 = 0.300, Contrast = 0.731, Connect. = 0.795 for dens.mod. cycle 7 = 0.300, Contrast = 0.729, Connect. = 0.797 for dens.mod. cycle 8 = 0.300, Contrast = 0.727, Connect. = 0.797 for dens.mod. cycle 9 = 0.300, Contrast = 0.725, Connect. = 0.798 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1104 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 270 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 13.458 2.052 0.561 0.844 1.000 0.857 CB 1.182 B: 8 5.104 1.969 -0.134 0.846 1.000 0.571 CB 0.840 C: 8 7.892 2.059 0.227 0.890 1.000 0.857 CB 0.850 8 residues pruned to eliminate duplicates D: 11 22.996 2.235 0.494 0.854 1.000 0.800 CB 1.609 E: 10 12.848 2.103 0.335 0.717 0.889 0.556 CB 1.411 10 residues pruned to eliminate duplicates F: 12 13.958 2.028 0.450 0.750 0.909 0.545 CB 1.259 12 residues pruned to eliminate duplicates G: 9 10.908 1.966 0.284 0.795 0.875 0.625 CB 1.348 9 residues pruned to eliminate duplicates H: 6 11.732 2.118 0.238 0.746 1.000 0.800 CB 1.605 6 residues pruned to eliminate duplicates I: 8 14.111 2.192 0.389 0.794 0.714 0.429 CB 1.895 8 residues pruned to eliminate duplicates J: 10 13.612 1.998 0.478 0.869 1.000 0.889 CB 1.122 10 residues pruned to eliminate duplicates K: 13 16.483 1.830 0.666 0.861 1.000 0.833 CB 1.146 8 residues pruned to eliminate duplicates L: 8 3.618 1.770 0.648 0.333 0.571 0.286 CB 0.985 M: 6 6.730 1.678 0.215 0.804 0.800 0.800 C 1.415 N: 11 17.193 2.137 0.352 0.833 1.000 0.800 CB 1.411 11 residues pruned to eliminate duplicates O: 6 7.505 1.803 0.533 0.547 0.800 0.800 O 1.450 P: 9 9.239 1.823 0.344 0.835 0.875 0.750 CB 1.141 Q: 13 16.888 1.873 0.611 0.796 1.000 0.750 CB 1.246 13 residues pruned to eliminate duplicates R: 12 13.589 2.035 0.883 0.472 0.818 0.545 CB 1.345 9 residues pruned to eliminate duplicates S: 17 8.835 1.954 0.654 0.503 0.688 0.438 CB 0.991 T: 12 10.860 2.012 0.354 0.678 0.818 0.364 CB 1.247 12 residues pruned to eliminate duplicates U: 8 3.606 1.455 0.290 0.563 0.714 0.429 CB 0.956 V: 7 11.141 2.178 0.368 0.831 0.833 0.667 CB 1.376 7 residues pruned to eliminate duplicates W: 9 7.210 1.912 0.595 0.754 0.750 0.500 CB 0.888 9 residues pruned to eliminate duplicates X: 15 16.609 2.123 0.548 0.570 0.786 0.357 CB 1.607 13 residues pruned to eliminate duplicates Y: 16 9.946 2.135 0.224 0.315 0.800 0.400 CB 1.507 5 residues pruned to eliminate duplicates Z: 8 7.180 2.097 0.347 0.348 0.857 0.571 CB 1.323 8 residues pruned to eliminate duplicates Z: 8 16.704 1.935 0.477 0.870 1.000 0.714 O 1.612 8 residues pruned to eliminate duplicates Z: 11 14.377 2.165 0.242 0.765 0.900 0.600 CB 1.485 11 residues pruned to eliminate duplicates Z: 8 9.088 1.855 0.354 0.671 0.857 0.571 CB 1.361 Z: 10 11.291 1.876 0.529 0.631 0.778 0.667 N 1.492 14 residues pruned to eliminate duplicates Z: 10 16.919 2.072 0.463 0.719 0.889 0.778 CB 1.717 9 residues pruned to eliminate duplicates Z: 10 8.695 1.720 1.020 0.450 0.778 0.333 CB 1.129 Z: 9 10.915 1.813 0.510 0.679 0.875 0.750 N 1.367 8 residues pruned to eliminate duplicates Z: 7 11.968 1.962 0.495 0.760 1.000 0.833 CB 1.322 7 residues pruned to eliminate duplicates Z: 11 12.689 1.941 0.523 0.673 0.800 0.600 CB 1.446 10 residues pruned to eliminate duplicates Z: 12 5.674 2.031 0.188 0.310 0.727 0.455 CB 1.204 12 residues pruned to eliminate duplicates Z: 6 5.149 2.104 -0.126 0.466 0.800 0.800 CB 1.620 Z: 7 4.011 1.662 0.250 0.522 0.667 0.667 CB 1.157 Z: 10 5.121 1.777 0.389 0.359 0.778 0.556 CB 1.035 Z: 6 3.984 1.759 0.577 0.353 0.600 0.600 C 1.254 Z: 6 9.608 2.098 0.486 0.833 1.000 0.800 CB 1.034 10 residues pruned to eliminate duplicates Z: 29 12.798 1.977 0.268 0.415 0.821 0.464 CB 1.284 17 residues pruned to eliminate duplicates Z: 7 5.470 1.694 0.688 0.357 0.667 0.500 CB 1.368 Z: 12 10.387 1.480 0.951 0.792 0.818 0.636 N 1.026 12 residues pruned to eliminate duplicates Z: 13 10.763 1.604 0.317 0.674 0.917 0.667 CA 1.366 Z: 12 9.935 2.028 0.501 0.463 0.818 0.636 CB 1.249 9 residues pruned to eliminate duplicates Z: 11 15.445 1.919 0.703 0.725 1.000 0.400 CB 1.220 11 residues pruned to eliminate duplicates Z: 6 2.852 1.534 0.431 0.293 0.600 0.400 CB 1.222 Z: 6 4.880 1.750 -0.127 0.502 1.000 0.600 O 1.426 Z: 8 7.993 1.826 0.077 0.772 1.000 0.714 O 1.208 8 residues pruned to eliminate duplicates Z: 12 7.881 1.895 0.565 0.409 0.727 0.455 CB 1.211 12 residues pruned to eliminate duplicates Z: 14 15.699 1.964 0.475 0.874 0.923 0.769 CB 1.185 16 residues pruned to eliminate duplicates Z: 13 5.192 1.734 0.721 0.307 0.583 0.417 CB 1.067 8 residues pruned to eliminate duplicates Z: 9 3.763 1.723 0.335 0.310 0.750 0.375 CB 0.952 Z: 15 8.603 1.937 0.813 0.437 0.786 0.429 CB 0.889 13 residues pruned to eliminate duplicates Z: 6 5.285 1.993 -0.015 0.510 0.800 0.600 CB 1.491 Z: 6 6.640 1.618 0.493 0.707 0.800 0.600 CB 1.273 8 residues pruned to eliminate duplicates Z: 8 11.208 1.939 0.442 0.832 1.000 0.857 CB 1.137 11 residues pruned to eliminate duplicates Z: 8 16.195 2.054 0.638 0.833 1.000 0.857 CB 1.365 8 residues pruned to eliminate duplicates Z: 6 5.152 1.507 0.563 0.640 0.800 0.800 CB 1.073 Z: 11 12.816 1.897 0.436 0.835 1.000 0.500 CB 1.114 13 residues pruned to eliminate duplicates Z: 7 4.686 1.625 0.373 0.547 0.667 0.500 CB 1.229 Z: 18 9.909 1.956 0.629 0.536 0.824 0.353 CB 0.883 18 residues pruned to eliminate duplicates Z: 11 7.816 1.586 0.193 0.610 0.900 0.600 CB 1.308 Z: 7 6.379 1.670 0.686 0.663 1.000 0.333 CB 0.795 Z: 10 13.323 1.989 0.690 0.694 0.778 0.444 CB 1.422 10 residues pruned to eliminate duplicates Z: 10 10.594 1.780 0.382 0.737 0.889 0.556 CB 1.305 11 residues pruned to eliminate duplicates Z: 10 3.591 1.718 0.117 0.381 0.778 0.556 CB 0.910 10 residues pruned to eliminate duplicates Z: 10 12.804 1.855 0.693 0.760 1.000 0.778 CB 1.079 Z: 9 2.829 1.480 0.333 0.283 0.875 0.375 CB 0.740 Z: 28 12.957 2.025 0.272 0.406 0.815 0.519 CB 1.310 28 residues pruned to eliminate duplicates Z: 6 6.028 1.633 0.908 0.464 1.000 0.400 N 0.898 Z: 6 4.660 1.788 0.284 0.512 0.800 0.800 CB 1.121 Z: 6 3.046 1.636 0.138 0.584 0.800 0.600 CB 0.843 6 residues pruned to eliminate duplicates Z: 12 10.755 1.634 0.240 0.683 1.000 0.727 CB 1.354 23 residues pruned to eliminate duplicates Z: 9 14.232 1.770 0.772 0.697 1.000 0.625 CB 1.340 16 residues pruned to eliminate duplicates Z: 6 2.291 1.214 0.083 0.380 1.000 0.600 CB 0.886 Z: 6 2.505 1.497 0.278 0.256 0.800 0.600 C 0.969 Z: 6 2.618 1.749 0.487 0.100 0.600 0.600 N 1.251 Z: 7 7.866 1.797 0.497 0.480 0.833 0.667 CB 1.462 Z: 11 7.096 1.562 0.581 0.510 0.800 0.600 N 1.125 11 residues pruned to eliminate duplicates Z: 16 8.190 1.894 0.538 0.520 0.667 0.400 CB 1.067 15 residues pruned to eliminate duplicates 7 1.234 1.289 0.186 0.360 0.500 0.333 O 0.767 ? Z: 7 4.587 1.668 0.601 0.754 1.000 0.500 CB 0.559 Z: 10 9.308 1.676 0.450 0.498 1.000 0.556 N 1.279 10 residues pruned to eliminate duplicates Z: 13 8.572 1.805 0.639 0.363 0.917 0.417 CB 1.057 13 residues pruned to eliminate duplicates Z: 25 15.225 2.032 0.276 0.392 0.875 0.458 CB 1.536 25 residues pruned to eliminate duplicates Z: 6 14.487 1.861 0.567 0.841 1.000 0.800 CB 1.657 6 residues pruned to eliminate duplicates Z: 7 6.912 1.699 0.365 0.492 1.000 0.167 CB 1.227 Z: 7 2.446 1.782 0.300 0.451 0.500 0.500 CB 0.907 Z: 7 3.858 1.487 0.123 0.734 0.833 0.833 O 0.917 Z: 9 16.869 1.796 0.759 0.832 1.000 0.875 CB 1.417 9 residues pruned to eliminate duplicates Z: 13 16.350 1.950 0.510 0.712 0.917 0.583 CB 1.443 13 residues pruned to eliminate duplicates Z: 23 11.692 1.726 0.364 0.480 0.909 0.545 CB 1.189 24 residues pruned to eliminate duplicates 6 1.774 1.730 -0.002 0.236 0.600 0.400 CB 1.041 ? Z: 6 3.650 1.997 0.035 0.773 1.000 1.000 CB 0.621 6 1.483 1.389 0.077 0.298 0.600 0.200 N 0.927 ? 6 1.161 1.258 0.443 0.293 0.600 0.400 CB 0.601 ? Z: 6 4.440 1.578 0.430 0.548 1.000 0.400 CB 0.840 Z: 18 7.190 1.809 0.203 0.362 0.765 0.529 CB 1.216 18 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 23.766 2.278 0.637 0.857 0.900 0.800 CB 1.649 11 residues pruned to eliminate duplicates Z: 11 22.236 2.202 0.696 0.892 0.900 0.700 CB 1.503 11 residues pruned to eliminate duplicates Z: 11 25.406 2.223 0.703 0.895 1.000 0.900 CB 1.521 11 residues pruned to eliminate duplicates Z: 11 19.837 2.187 0.511 0.781 1.000 0.700 CB 1.482 11 residues pruned to eliminate duplicates Z: 11 21.517 2.214 0.558 0.896 1.000 0.900 CB 1.414 11 residues pruned to eliminate duplicates Z: 11 21.281 2.260 0.498 0.773 1.000 0.600 CB 1.561 11 residues pruned to eliminate duplicates Z: 11 24.399 2.256 0.604 0.877 1.000 0.700 CB 1.548 11 residues pruned to eliminate duplicates Z: 11 21.866 2.207 0.726 0.803 0.900 0.700 CB 1.548 11 residues pruned to eliminate duplicates Z: 10 23.766 2.249 0.794 0.785 0.889 0.667 CB 1.719 10 residues pruned to eliminate duplicates Z: 11 12.961 2.035 0.304 0.759 1.000 0.600 CB 1.226 11 residues pruned to eliminate duplicates Z: 13 9.682 1.886 0.185 0.604 1.000 0.417 CB 1.133 12 residues pruned to eliminate duplicates Z: 10 17.323 1.963 0.567 0.771 1.000 0.667 CB 1.477 12 residues pruned to eliminate duplicates Z: 10 14.552 1.975 0.410 0.843 1.000 0.889 CB 1.297 10 residues pruned to eliminate duplicates Z: 9 10.313 2.121 0.408 0.697 0.875 0.625 CB 1.166 9 residues pruned to eliminate duplicates Z: 11 8.860 2.060 0.478 0.669 0.900 0.500 CB 0.875 11 residues pruned to eliminate duplicates Z: 16 11.474 2.046 0.181 0.480 0.933 0.600 CB 1.340 16 residues pruned to eliminate duplicates Z: 19 8.845 1.938 0.435 0.449 0.833 0.444 CB 0.948 19 residues pruned to eliminate duplicates Z: 17 11.669 2.023 0.387 0.462 0.875 0.438 CB 1.235 17 residues pruned to eliminate duplicates Z: 6 3.469 1.865 0.126 0.223 0.800 0.400 CB 1.276 6 residues pruned to eliminate duplicates Z: 8 4.151 1.742 0.207 0.244 0.714 0.286 CB 1.404 9 residues pruned to eliminate duplicates Z: 6 2.535 1.571 -0.068 0.273 1.000 0.600 CB 1.001 4 residues pruned to eliminate duplicates Z: 6 5.011 1.653 0.566 0.459 0.800 0.400 CB 1.128 6 residues pruned to eliminate duplicates Z: 7 3.359 1.762 0.264 0.350 0.667 0.500 CB 1.086 7 residues pruned to eliminate duplicates Z: 9 2.961 1.694 0.520 0.265 0.625 0.500 CB 0.850 8 residues pruned to eliminate duplicates Z: 6 7.366 1.823 0.348 0.660 0.800 0.400 N 1.444 6 residues pruned to eliminate duplicates Z: 6 7.175 1.703 0.298 0.610 1.000 0.600 CB 1.308 6 residues pruned to eliminate duplicates Z: 6 5.885 1.698 0.194 0.689 1.000 0.400 CB 1.092 6 residues pruned to eliminate duplicates Z: 9 10.309 1.893 0.252 0.588 1.000 0.375 CB 1.414 9 residues pruned to eliminate duplicates Z: 6 5.931 2.016 0.211 0.619 0.800 0.600 N 1.214 6 residues pruned to eliminate duplicates Z: 9 8.450 1.883 0.376 0.472 0.875 0.500 CB 1.357 9 residues pruned to eliminate duplicates Z: 12 7.670 1.822 0.036 0.561 0.818 0.636 N 1.411 12 residues pruned to eliminate duplicates Z: 13 6.822 1.850 0.120 0.492 0.750 0.333 CB 1.277 13 residues pruned to eliminate duplicates Z: 11 11.449 1.950 0.292 0.619 1.000 0.400 CB 1.284 12 residues pruned to eliminate duplicates Z: 12 9.624 1.641 0.274 0.711 1.000 0.545 O 1.146 12 residues pruned to eliminate duplicates Z: 17 10.651 1.773 0.344 0.483 0.938 0.625 CB 1.213 12 residues pruned to eliminate duplicates Z: 11 10.673 1.699 0.325 0.693 0.900 0.500 CB 1.396 11 residues pruned to eliminate duplicates Z: 12 13.374 1.888 0.301 0.729 1.000 0.455 CB 1.336 12 residues pruned to eliminate duplicates Z: 8 14.112 2.010 0.628 0.722 1.000 0.714 N 1.334 8 residues pruned to eliminate duplicates Z: 10 13.458 1.911 0.671 0.600 1.000 0.556 CB 1.277 10 residues pruned to eliminate duplicates Z: 17 13.325 1.832 0.532 0.488 0.938 0.438 CB 1.281 17 residues pruned to eliminate duplicates Z: 11 11.211 1.860 0.592 0.592 1.000 0.500 CB 1.097 11 residues pruned to eliminate duplicates Z: 10 13.416 1.926 0.687 0.558 1.000 0.333 CB 1.301 10 residues pruned to eliminate duplicates Z: 10 13.379 1.929 0.617 0.618 1.000 0.556 CB 1.279 10 residues pruned to eliminate duplicates Z: 10 12.910 1.938 0.518 0.599 1.000 0.333 CB 1.331 10 residues pruned to eliminate duplicates Z: 11 14.393 1.902 0.698 0.543 1.000 0.600 CB 1.352 11 residues pruned to eliminate duplicates Z: 6 2.016 1.515 0.193 0.210 0.800 0.200 CB 0.879 6 residues pruned to eliminate duplicates Z: 14 4.036 1.834 0.083 0.244 0.692 0.231 CB 1.094 14 residues pruned to eliminate duplicates Z: 28 11.976 1.817 0.406 0.351 0.778 0.370 CB 1.363 28 residues pruned to eliminate duplicates Z: 17 8.702 1.872 0.572 0.285 0.688 0.250 CB 1.370 17 residues pruned to eliminate duplicates Z: 39 18.293 2.027 0.440 0.396 0.868 0.553 CB 1.307 39 residues pruned to eliminate duplicates Z: 17 9.541 2.098 0.165 0.389 0.812 0.312 CB 1.351 17 residues pruned to eliminate duplicates Z: 35 13.030 1.974 0.278 0.374 0.824 0.412 CB 1.231 35 residues pruned to eliminate duplicates Z: 25 15.784 2.091 0.330 0.503 0.833 0.583 CB 1.386 25 residues pruned to eliminate duplicates Z: 32 12.245 1.890 0.435 0.344 0.742 0.387 CB 1.296 32 residues pruned to eliminate duplicates Z: 37 12.403 1.950 0.367 0.335 0.750 0.361 CB 1.239 37 residues pruned to eliminate duplicates Z: 29 14.752 2.066 0.390 0.373 0.750 0.393 CB 1.483 29 residues pruned to eliminate duplicates Z: 30 15.308 2.024 0.366 0.433 0.828 0.483 CB 1.332 30 residues pruned to eliminate duplicates Z: 12 15.463 1.828 0.726 0.676 0.909 0.273 CB 1.382 12 residues pruned to eliminate duplicates Z: 18 14.900 2.150 0.328 0.519 0.882 0.647 CB 1.408 17 residues pruned to eliminate duplicates Z: 12 12.004 1.849 0.455 0.690 0.727 0.455 CB 1.554 12 residues pruned to eliminate duplicates Z: 16 12.603 2.195 0.334 0.390 0.867 0.467 CB 1.441 17 residues pruned to eliminate duplicates Z: 16 12.579 1.897 0.452 0.492 0.800 0.400 CB 1.486 16 residues pruned to eliminate duplicates Z: 42 19.365 1.995 0.476 0.414 0.805 0.512 CB 1.395 41 residues pruned to eliminate duplicates Z: 7 6.209 1.877 0.587 0.140 0.833 0.333 N 1.597 7 residues pruned to eliminate duplicates Z: 14 4.240 1.890 0.184 0.194 0.615 0.231 CB 1.230 9 residues pruned to eliminate duplicates Z: 7 12.824 2.186 0.373 0.762 0.833 0.167 N 1.659 7 residues pruned to eliminate duplicates Z: 8 13.554 2.248 0.712 0.671 0.714 0.286 CB 1.592 8 residues pruned to eliminate duplicates Z: 15 13.165 2.071 0.512 0.596 0.786 0.429 CB 1.306 15 residues pruned to eliminate duplicates Z: 12 17.128 2.001 0.760 0.675 0.818 0.636 CA 1.525 12 residues pruned to eliminate duplicates Z: 11 19.419 2.160 0.836 0.636 0.900 0.700 CB 1.515 11 residues pruned to eliminate duplicates Z: 11 19.702 2.179 0.794 0.684 0.900 0.500 CB 1.495 11 residues pruned to eliminate duplicates Z: 19 22.064 2.080 0.743 0.592 0.833 0.556 CB 1.576 20 residues pruned to eliminate duplicates Z: 13 24.521 2.071 0.787 0.823 1.000 0.833 CB 1.445 13 residues pruned to eliminate duplicates Z: 17 25.029 2.103 0.739 0.657 0.938 0.562 CB 1.577 19 residues pruned to eliminate duplicates Z: 13 21.190 2.056 0.763 0.766 0.917 0.583 CB 1.454 13 residues pruned to eliminate duplicates Z: 8 6.804 1.960 0.561 0.242 0.714 0.286 CB 1.586 8 residues pruned to eliminate duplicates Z: 10 6.946 2.011 0.630 0.233 0.667 0.111 CB 1.447 8 residues pruned to eliminate duplicates 6 1.737 1.647 0.554 0.129 0.400 0.000 O 1.208 ? Z: 10 12.382 2.113 0.498 0.684 0.778 0.778 CB 1.416 10 residues pruned to eliminate duplicates Z: 16 10.061 2.085 0.300 0.373 0.800 0.400 CB 1.372 16 residues pruned to eliminate duplicates Z: 17 8.562 2.023 0.222 0.327 0.812 0.500 CB 1.289 17 residues pruned to eliminate duplicates Z: 12 12.505 2.178 0.292 0.491 0.909 0.636 CB 1.487 12 residues pruned to eliminate duplicates Z: 14 9.641 2.092 0.267 0.392 0.846 0.462 CB 1.336 14 residues pruned to eliminate duplicates Z: 21 10.479 2.009 0.277 0.337 0.800 0.400 CB 1.363 21 residues pruned to eliminate duplicates Z: 14 8.841 2.148 0.322 0.514 0.615 0.385 CB 1.384 10 residues pruned to eliminate duplicates Z: 10 12.237 1.974 0.639 0.748 0.889 0.556 CB 1.137 13 residues pruned to eliminate duplicates Z: 10 7.955 2.009 0.432 0.585 0.778 0.556 CB 1.092 10 residues pruned to eliminate duplicates Z: 17 9.282 2.056 0.247 0.373 0.688 0.375 CB 1.508 17 residues pruned to eliminate duplicates Z: 9 6.358 1.814 0.553 0.181 0.875 0.500 CB 1.340 8 residues pruned to eliminate duplicates Z: 14 15.808 1.810 0.870 0.847 0.923 0.769 CB 1.042 20 residues pruned to eliminate duplicates Z: 11 11.876 1.882 0.701 0.750 1.000 0.700 CB 0.938 11 residues pruned to eliminate duplicates Z: 8 7.689 1.723 1.093 0.490 0.857 0.429 N 0.950 8 residues pruned to eliminate duplicates Z: 8 12.453 1.877 0.799 0.750 1.000 0.714 CB 1.115 8 residues pruned to eliminate duplicates Z: 15 11.430 1.811 0.695 0.710 0.714 0.571 CB 1.152 15 residues pruned to eliminate duplicates Z: 11 5.468 1.921 0.359 0.335 0.900 0.500 CB 0.881 11 residues pruned to eliminate duplicates Z: 6 8.468 2.101 0.430 0.708 1.000 0.800 CB 1.044 6 residues pruned to eliminate duplicates Z: 8 4.273 1.902 0.099 0.590 0.714 0.571 CB 0.992 8 residues pruned to eliminate duplicates 150 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 7 D: 11 E: 11 F: 6 G: 16 H: 41 I: 19 J: 13 K: 14 CC for partial structure against native data = 19.99 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.592, Connect. = 0.746 for dens.mod. cycle 1 = 0.300, Contrast = 0.672, Connect. = 0.763 for dens.mod. cycle 2 = 0.300, Contrast = 0.736, Connect. = 0.786 for dens.mod. cycle 3 = 0.300, Contrast = 0.731, Connect. = 0.789 for dens.mod. cycle 4 = 0.300, Contrast = 0.728, Connect. = 0.791 for dens.mod. cycle 5 = 0.300, Contrast = 0.724, Connect. = 0.792 for dens.mod. cycle 6 = 0.300, Contrast = 0.721, Connect. = 0.793 for dens.mod. cycle 7 = 0.300, Contrast = 0.718, Connect. = 0.794 for dens.mod. cycle 8 = 0.300, Contrast = 0.716, Connect. = 0.795 for dens.mod. cycle 9 = 0.300, Contrast = 0.714, Connect. = 0.795 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1122 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 284 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 6.149 2.006 0.184 0.866 1.000 1.000 CB 0.774 B: 9 17.405 1.912 0.814 0.838 1.000 0.625 CB 1.326 C: 11 11.299 1.857 0.382 0.743 0.900 0.600 CB 1.245 D: 14 10.600 2.091 0.403 0.519 0.846 0.615 CB 1.163 E: 7 16.041 2.177 0.249 0.848 1.000 0.667 CB 1.787 7 residues pruned to eliminate duplicates F: 12 12.025 2.133 0.342 0.548 0.909 0.545 CB 1.331 12 residues pruned to eliminate duplicates G: 9 15.738 1.957 0.830 0.801 0.875 0.500 CB 1.365 H: 10 19.776 2.089 0.665 0.887 0.889 0.667 CB 1.537 11 residues pruned to eliminate duplicates I: 10 13.241 1.963 0.677 0.656 0.889 0.444 CB 1.305 9 residues pruned to eliminate duplicates J: 8 17.197 2.092 0.806 0.833 0.857 0.571 CB 1.505 13 residues pruned to eliminate duplicates K: 6 5.075 2.030 -0.073 0.686 0.800 0.800 CB 1.270 6 residues pruned to eliminate duplicates L: 7 16.011 2.219 0.611 0.816 0.833 0.667 N 1.668 8 residues pruned to eliminate duplicates M: 10 23.249 2.204 0.500 0.919 1.000 1.000 CB 1.652 10 residues pruned to eliminate duplicates N: 12 14.817 2.059 0.719 0.575 0.727 0.273 CB 1.615 12 residues pruned to eliminate duplicates O: 7 4.127 1.710 0.507 0.454 0.667 0.667 CB 1.028 P: 6 4.316 1.765 0.448 0.516 0.600 0.600 CB 1.239 Q: 9 12.999 2.041 0.411 0.782 0.750 0.375 CB 1.659 9 residues pruned to eliminate duplicates R: 7 14.012 1.968 0.744 0.700 0.833 0.667 N 1.667 7 residues pruned to eliminate duplicates S: 10 10.053 1.763 0.342 0.732 1.000 0.778 CB 1.150 T: 10 18.491 1.953 0.785 0.819 0.889 0.667 CB 1.509 10 residues pruned to eliminate duplicates U: 13 7.774 1.995 0.414 0.300 0.750 0.333 CB 1.325 6 residues pruned to eliminate duplicates V: 18 10.101 1.863 0.531 0.325 0.765 0.471 CB 1.362 W: 6 6.408 1.631 0.443 0.810 1.000 0.600 CB 0.929 X: 11 11.132 1.756 0.542 0.813 1.000 0.700 CB 0.990 Y: 6 10.056 1.854 0.340 0.583 1.000 0.600 O 1.671 Z: 6 9.019 1.825 0.351 0.763 1.000 0.600 CB 1.296 6 residues pruned to eliminate duplicates Z: 13 16.497 1.872 0.935 0.773 0.750 0.500 CB 1.376 8 residues pruned to eliminate duplicates Z: 8 5.307 1.805 -0.037 0.536 0.857 0.571 CB 1.300 Z: 7 11.387 1.834 0.455 0.738 1.000 0.833 CB 1.407 7 residues pruned to eliminate duplicates Z: 6 7.054 1.698 0.252 0.638 1.000 0.400 CB 1.304 Z: 12 16.949 1.865 0.561 0.869 1.000 0.727 CB 1.283 10 residues pruned to eliminate duplicates Z: 6 3.494 1.746 0.538 0.297 0.600 0.600 O 1.217 Z: 9 14.846 2.011 0.187 0.848 1.000 0.875 CB 1.632 Z: 7 4.978 1.830 0.165 0.271 0.833 0.500 N 1.483 Z: 8 7.756 1.551 0.784 0.698 0.857 0.429 CB 1.032 6 residues pruned to eliminate duplicates Z: 6 4.048 1.928 0.065 0.727 1.000 0.600 CB 0.719 Z: 12 12.288 1.832 0.712 0.632 0.727 0.545 CB 1.435 12 residues pruned to eliminate duplicates Z: 7 4.063 1.829 0.157 0.435 0.667 0.500 CB 1.257 Z: 9 15.890 1.952 0.721 0.877 1.000 0.750 CB 1.214 16 residues pruned to eliminate duplicates Z: 11 10.337 1.727 0.986 0.854 1.000 0.500 CB 0.704 11 residues pruned to eliminate duplicates Z: 10 6.679 1.949 0.143 0.384 1.000 0.222 CB 1.130 10 residues pruned to eliminate duplicates Z: 10 4.450 1.915 0.684 0.284 0.556 0.556 CB 1.056 Z: 9 10.002 1.916 0.546 0.469 0.875 0.250 CB 1.408 9 residues pruned to eliminate duplicates Z: 21 12.133 2.162 0.492 0.399 0.800 0.450 CB 1.169 21 residues pruned to eliminate duplicates Z: 21 12.596 2.169 0.301 0.483 0.800 0.600 CB 1.269 21 residues pruned to eliminate duplicates Z: 12 10.310 1.781 0.523 0.725 0.727 0.545 N 1.286 12 residues pruned to eliminate duplicates Z: 8 5.940 1.814 0.383 0.750 1.000 0.714 CB 0.716 Z: 7 3.970 1.651 0.209 0.349 0.833 0.500 CB 1.148 7 residues pruned to eliminate duplicates Z: 10 12.720 1.905 0.205 0.898 1.000 0.667 CB 1.322 9 residues pruned to eliminate duplicates Z: 8 5.447 1.832 0.035 0.696 0.714 0.571 CB 1.270 9 residues pruned to eliminate duplicates Z: 7 3.641 1.663 -0.051 0.379 0.833 0.333 CB 1.286 Z: 11 15.655 1.832 0.589 0.909 1.000 0.800 CB 1.208 10 residues pruned to eliminate duplicates Z: 10 19.326 2.080 0.820 0.859 1.000 0.778 CB 1.252 10 residues pruned to eliminate duplicates Z: 7 2.800 1.566 0.446 0.426 0.500 0.333 N 1.090 Z: 6 3.830 1.946 -0.311 0.707 1.000 0.800 CB 1.058 8 residues pruned to eliminate duplicates Z: 10 4.884 1.779 0.170 0.842 0.889 0.778 CB 0.656 9 residues pruned to eliminate duplicates Z: 6 6.753 1.796 0.317 0.616 0.800 0.600 CB 1.430 Z: 12 4.999 1.951 0.482 0.250 0.455 0.182 CB 1.529 Z: 9 4.830 1.690 0.643 0.359 0.750 0.375 CB 0.955 8 residues pruned to eliminate duplicates Z: 8 4.323 1.569 0.289 0.345 0.857 0.714 CB 1.115 Z: 7 2.160 1.600 0.415 0.108 0.833 0.333 CB 0.769 Z: 8 7.568 1.966 0.373 0.755 1.000 0.571 CB 0.844 8 residues pruned to eliminate duplicates Z: 8 3.524 1.602 0.871 0.319 0.571 0.429 CB 0.949 Z: 7 5.120 1.869 0.461 0.294 0.833 0.000 CB 1.156 Z: 12 7.618 2.046 0.356 0.421 0.818 0.636 CB 1.099 8 residues pruned to eliminate duplicates Z: 18 10.162 2.078 0.457 0.376 0.824 0.529 CB 1.129 18 residues pruned to eliminate duplicates Z: 7 3.378 1.681 0.249 0.758 0.833 0.500 CB 0.627 Z: 11 4.912 1.540 0.783 0.252 0.700 0.400 CB 1.075 Z: 8 5.765 1.644 0.702 0.714 1.000 0.714 CB 0.641 Z: 12 10.763 1.701 0.976 0.801 0.909 0.727 CB 0.817 11 residues pruned to eliminate duplicates Z: 8 4.947 1.436 -0.075 0.648 1.000 0.714 C 1.227 Z: 11 9.971 1.746 0.221 0.770 0.900 0.800 N 1.294 11 residues pruned to eliminate duplicates Z: 7 2.060 1.488 0.008 0.367 0.667 0.667 CB 0.970 Z: 13 5.527 1.686 0.514 0.379 0.833 0.417 CB 0.853 Z: 12 6.706 1.523 0.658 0.461 0.727 0.455 CB 1.146 4 residues pruned to eliminate duplicates Z: 8 3.613 1.740 0.736 0.406 0.571 0.571 CB 0.874 8 residues pruned to eliminate duplicates Z: 13 4.845 1.735 0.699 0.250 0.500 0.250 CA 1.265 20 residues pruned to eliminate duplicates Z: 8 6.184 1.755 0.171 0.622 1.000 0.857 CB 1.014 Z: 23 12.671 2.051 0.303 0.432 0.818 0.545 CB 1.327 16 residues pruned to eliminate duplicates Z: 7 15.237 1.928 0.695 0.649 1.000 0.667 O 1.657 6 residues pruned to eliminate duplicates Z: 8 3.809 1.544 0.437 0.344 0.714 0.429 CB 1.076 Z: 28 9.711 1.989 0.256 0.377 0.778 0.407 CB 1.096 28 residues pruned to eliminate duplicates Z: 6 2.548 1.436 0.895 0.440 0.800 0.400 CB 0.557 Z: 7 3.301 1.695 0.344 0.257 0.667 0.667 CB 1.172 6 1.986 1.809 0.025 0.756 0.800 0.800 CB 0.477 ? Z: 6 4.963 1.631 0.415 0.346 1.000 0.800 CB 1.137 6 residues pruned to eliminate duplicates Z: 6 4.943 1.398 0.859 0.600 1.000 0.600 O 0.773 Z: 6 6.806 1.623 0.163 0.724 1.000 0.200 CB 1.317 6 1.476 1.146 0.376 0.477 0.600 0.600 CB 0.715 ? 7 1.451 1.200 0.229 0.234 0.667 0.333 C 0.821 ? Z: 14 3.756 1.865 0.009 0.537 0.846 0.615 CB 0.631 25 residues pruned to eliminate duplicates Z: 9 8.213 1.518 1.102 0.383 0.750 0.250 O 1.373 7 1.768 1.433 0.647 0.249 0.667 0.333 CB 0.612 ? Z: 8 3.331 1.468 0.624 0.204 0.714 0.571 CB 1.051 7 1.286 1.227 0.100 0.308 0.500 0.333 CB 0.962 ? Using tripeptides from previous cycle as seeds Z: 7 4.151 1.536 0.356 0.236 0.833 0.167 O 1.326 13 residues pruned to eliminate duplicates Z: 6 5.216 1.554 0.483 0.316 1.000 0.400 CA 1.240 6 residues pruned to eliminate duplicates Z: 11 21.958 2.170 0.435 0.842 1.000 0.700 CB 1.662 11 residues pruned to eliminate duplicates Z: 7 3.457 2.073 0.331 0.459 0.500 0.333 N 1.066 7 residues pruned to eliminate duplicates Z: 10 15.515 2.089 0.507 0.690 0.889 0.667 CB 1.553 10 residues pruned to eliminate duplicates Z: 12 16.519 1.960 0.764 0.711 0.909 0.636 CB 1.309 12 residues pruned to eliminate duplicates Z: 12 17.649 2.046 0.574 0.774 0.909 0.545 CB 1.426 12 residues pruned to eliminate duplicates Z: 12 12.934 2.030 0.381 0.696 0.818 0.818 N 1.422 12 residues pruned to eliminate duplicates Z: 12 13.170 1.911 0.469 0.614 0.818 0.727 N 1.552 12 residues pruned to eliminate duplicates Z: 10 24.554 2.259 0.763 0.903 0.889 0.556 CB 1.648 10 residues pruned to eliminate duplicates Z: 10 19.154 2.108 0.810 0.859 0.889 0.444 CB 1.386 10 residues pruned to eliminate duplicates Z: 10 13.090 1.974 0.563 0.826 1.000 0.667 CB 1.067 10 residues pruned to eliminate duplicates Z: 14 7.554 1.785 0.370 0.627 0.923 0.692 CB 0.824 11 residues pruned to eliminate duplicates Z: 11 11.240 1.828 0.363 0.855 1.000 0.700 CB 1.053 14 residues pruned to eliminate duplicates Z: 11 9.167 1.829 0.208 0.860 1.000 0.800 CB 0.965 11 residues pruned to eliminate duplicates Z: 11 8.649 1.815 0.294 0.795 0.900 0.600 CB 0.999 11 residues pruned to eliminate duplicates Z: 10 9.684 1.951 0.535 0.711 1.000 0.556 CB 0.891 11 residues pruned to eliminate duplicates Z: 10 9.630 2.057 0.493 0.733 1.000 0.444 CB 0.848 10 residues pruned to eliminate duplicates Z: 13 7.310 2.007 0.226 0.530 0.917 0.417 CB 0.908 13 residues pruned to eliminate duplicates Z: 14 7.397 1.987 0.290 0.565 0.923 0.615 CB 0.814 14 residues pruned to eliminate duplicates Z: 6 2.851 1.759 0.243 0.298 0.600 0.400 CB 1.218 11 residues pruned to eliminate duplicates Z: 6 4.248 1.495 0.139 0.687 1.000 0.600 CB 0.941 6 residues pruned to eliminate duplicates Z: 11 4.759 1.388 0.392 0.442 0.800 0.100 CB 1.033 7 residues pruned to eliminate duplicates Z: 11 16.398 2.012 0.329 0.685 1.000 0.500 CB 1.636 10 residues pruned to eliminate duplicates Z: 9 10.993 1.833 0.225 0.804 1.000 1.000 N 1.328 9 residues pruned to eliminate duplicates Z: 17 8.643 1.823 0.225 0.396 0.812 0.312 CB 1.329 16 residues pruned to eliminate duplicates Z: 10 8.591 1.830 0.066 0.786 0.889 0.667 O 1.284 10 residues pruned to eliminate duplicates Z: 12 9.117 1.976 0.095 0.578 0.818 0.545 CB 1.441 12 residues pruned to eliminate duplicates Z: 12 10.304 1.963 0.095 0.571 0.909 0.545 CB 1.484 12 residues pruned to eliminate duplicates Z: 13 8.452 1.926 0.136 0.468 0.833 0.500 CB 1.383 13 residues pruned to eliminate duplicates Z: 13 9.059 1.947 -0.003 0.527 0.917 0.500 CB 1.430 13 residues pruned to eliminate duplicates Z: 12 7.343 1.876 0.390 0.435 0.818 0.545 CB 1.110 8 residues pruned to eliminate duplicates Z: 11 13.422 2.007 0.252 0.693 1.000 0.600 CB 1.417 11 residues pruned to eliminate duplicates Z: 12 6.921 1.850 0.364 0.488 0.727 0.545 CB 1.151 12 residues pruned to eliminate duplicates Z: 6 2.402 1.675 0.242 0.111 0.800 0.400 N 1.058 6 residues pruned to eliminate duplicates Z: 12 7.350 1.879 0.218 0.485 1.000 0.455 CB 0.984 12 residues pruned to eliminate duplicates Z: 7 2.773 1.698 0.104 0.118 0.833 0.333 O 1.172 6 residues pruned to eliminate duplicates Z: 8 6.430 1.670 0.263 0.686 0.857 0.714 N 1.134 8 residues pruned to eliminate duplicates Z: 27 11.801 1.827 0.431 0.389 0.808 0.346 CB 1.234 10 residues pruned to eliminate duplicates Z: 9 14.298 1.866 0.777 0.663 1.000 0.625 N 1.311 9 residues pruned to eliminate duplicates Z: 13 11.317 1.913 0.466 0.565 0.833 0.500 CB 1.312 13 residues pruned to eliminate duplicates Z: 26 11.959 1.743 0.282 0.463 0.920 0.360 CB 1.208 40 residues pruned to eliminate duplicates Z: 10 15.939 1.935 0.607 0.690 1.000 0.556 N 1.436 10 residues pruned to eliminate duplicates Z: 9 11.182 1.893 0.675 0.662 0.875 0.375 CB 1.226 9 residues pruned to eliminate duplicates Z: 26 10.223 1.734 0.492 0.393 0.760 0.400 CB 1.164 26 residues pruned to eliminate duplicates Z: 35 17.070 2.018 0.370 0.441 0.824 0.382 CB 1.366 35 residues pruned to eliminate duplicates Z: 18 11.227 1.834 0.418 0.470 0.882 0.353 CB 1.222 18 residues pruned to eliminate duplicates Z: 10 4.491 1.868 0.276 0.326 0.556 0.444 N 1.369 10 residues pruned to eliminate duplicates Z: 24 11.206 1.878 0.299 0.402 0.739 0.391 CB 1.436 24 residues pruned to eliminate duplicates Z: 39 14.844 2.025 0.296 0.394 0.789 0.421 CB 1.301 39 residues pruned to eliminate duplicates Z: 24 10.271 1.881 0.212 0.369 0.739 0.435 N 1.463 24 residues pruned to eliminate duplicates Z: 14 5.378 1.916 0.159 0.233 0.692 0.231 CB 1.323 14 residues pruned to eliminate duplicates Z: 30 10.848 2.055 0.180 0.321 0.793 0.448 CB 1.276 30 residues pruned to eliminate duplicates Z: 40 12.914 1.964 0.366 0.353 0.795 0.359 CB 1.137 40 residues pruned to eliminate duplicates Z: 32 11.461 1.896 0.432 0.306 0.710 0.290 CB 1.326 32 residues pruned to eliminate duplicates Z: 27 9.677 1.989 0.415 0.300 0.615 0.308 CB 1.371 27 residues pruned to eliminate duplicates Z: 30 11.608 2.035 0.311 0.334 0.759 0.448 CB 1.277 30 residues pruned to eliminate duplicates Z: 24 11.474 2.020 0.342 0.365 0.826 0.478 CB 1.234 24 residues pruned to eliminate duplicates Z: 32 16.182 2.008 0.420 0.411 0.774 0.323 CB 1.445 32 residues pruned to eliminate duplicates Z: 40 15.922 2.011 0.401 0.400 0.769 0.462 CB 1.307 40 residues pruned to eliminate duplicates Z: 24 14.761 2.135 0.208 0.487 0.870 0.565 CB 1.390 24 residues pruned to eliminate duplicates Z: 43 18.007 1.960 0.450 0.394 0.786 0.405 CB 1.393 43 residues pruned to eliminate duplicates Z: 17 13.558 2.010 0.385 0.523 0.938 0.562 CB 1.270 17 residues pruned to eliminate duplicates Z: 30 15.254 2.028 0.370 0.402 0.828 0.586 CB 1.367 30 residues pruned to eliminate duplicates Z: 31 15.701 2.021 0.354 0.424 0.800 0.600 CB 1.417 31 residues pruned to eliminate duplicates Z: 27 16.435 2.101 0.351 0.428 0.846 0.615 CB 1.446 27 residues pruned to eliminate duplicates Z: 24 18.135 2.131 0.432 0.535 0.870 0.609 CB 1.377 24 residues pruned to eliminate duplicates Z: 41 17.889 2.027 0.337 0.428 0.850 0.475 CB 1.323 41 residues pruned to eliminate duplicates Z: 41 18.148 2.038 0.389 0.414 0.800 0.425 CB 1.387 41 residues pruned to eliminate duplicates Z: 40 19.212 2.043 0.353 0.441 0.872 0.462 CB 1.356 40 residues pruned to eliminate duplicates Z: 33 13.764 2.068 0.371 0.388 0.719 0.438 CB 1.345 33 residues pruned to eliminate duplicates Z: 26 14.846 2.077 0.282 0.461 0.840 0.480 CB 1.382 26 residues pruned to eliminate duplicates Z: 41 18.059 2.026 0.384 0.424 0.825 0.475 CB 1.337 41 residues pruned to eliminate duplicates Z: 23 16.431 2.130 0.408 0.462 0.909 0.364 CB 1.336 23 residues pruned to eliminate duplicates Z: 40 22.441 2.062 0.481 0.453 0.872 0.513 CB 1.416 40 residues pruned to eliminate duplicates Z: 11 5.962 1.930 0.638 0.192 0.800 0.300 CB 1.078 11 residues pruned to eliminate duplicates Z: 13 13.070 1.899 0.484 0.588 0.917 0.417 CB 1.342 13 residues pruned to eliminate duplicates Z: 6 13.704 2.335 0.430 0.817 0.800 0.600 N 1.743 7 residues pruned to eliminate duplicates Z: 15 19.313 1.890 0.697 0.763 0.786 0.357 CB 1.622 15 residues pruned to eliminate duplicates Z: 11 19.606 1.964 0.581 0.782 1.000 0.400 CB 1.558 11 residues pruned to eliminate duplicates Z: 12 17.587 2.012 0.818 0.654 0.909 0.273 CB 1.382 12 residues pruned to eliminate duplicates Z: 11 19.483 1.969 0.922 0.722 0.900 0.100 CB 1.480 11 residues pruned to eliminate duplicates Z: 13 26.742 2.076 1.009 0.818 0.917 0.417 CB 1.533 18 residues pruned to eliminate duplicates Z: 14 22.395 2.004 0.910 0.770 0.923 0.231 CB 1.385 13 residues pruned to eliminate duplicates Z: 15 18.046 1.910 0.726 0.760 0.929 0.571 CB 1.251 15 residues pruned to eliminate duplicates Z: 17 20.999 2.107 0.717 0.623 0.812 0.438 CB 1.590 14 residues pruned to eliminate duplicates Z: 13 8.029 1.849 0.626 0.263 0.667 0.333 CA 1.516 10 residues pruned to eliminate duplicates Z: 15 9.411 1.964 0.622 0.227 0.643 0.143 CB 1.690 21 residues pruned to eliminate duplicates Z: 6 3.756 1.821 0.862 0.152 0.800 0.000 CB 0.950 Z: 9 19.232 2.184 0.700 0.738 1.000 0.875 CB 1.480 9 residues pruned to eliminate duplicates Z: 11 12.986 2.167 0.618 0.537 0.800 0.600 N 1.411 11 residues pruned to eliminate duplicates Z: 22 10.601 1.944 0.412 0.394 0.714 0.524 CB 1.320 27 residues pruned to eliminate duplicates Z: 7 10.989 2.216 0.759 0.829 0.833 0.833 CB 1.039 7 residues pruned to eliminate duplicates Z: 15 11.699 2.040 0.455 0.416 0.786 0.429 CB 1.463 17 residues pruned to eliminate duplicates Z: 7 12.559 2.082 0.684 0.808 0.833 0.667 CB 1.342 7 residues pruned to eliminate duplicates Z: 17 9.471 1.966 0.456 0.342 0.875 0.375 CB 1.124 17 residues pruned to eliminate duplicates Z: 22 11.520 1.943 0.558 0.443 0.762 0.429 CB 1.155 15 residues pruned to eliminate duplicates Z: 8 8.006 1.761 0.958 0.756 0.714 0.429 CB 0.978 Z: 7 5.292 1.696 0.839 0.685 0.667 0.667 CB 0.876 7 residues pruned to eliminate duplicates Z: 7 13.253 1.865 1.052 0.809 1.000 0.667 CB 1.080 6 residues pruned to eliminate duplicates Z: 10 13.170 1.865 0.733 0.852 1.000 0.889 CB 1.005 6 residues pruned to eliminate duplicates Z: 12 12.187 1.889 0.357 0.841 1.000 0.545 CB 1.069 12 residues pruned to eliminate duplicates Z: 10 9.579 1.829 0.538 0.764 1.000 0.444 CB 0.898 10 residues pruned to eliminate duplicates Z: 6 5.986 1.926 0.043 0.831 1.000 0.800 CB 1.001 6 residues pruned to eliminate duplicates Z: 7 5.894 2.037 0.140 0.696 1.000 0.667 CB 0.867 7 residues pruned to eliminate duplicates Z: 6 7.455 2.109 0.454 0.768 0.800 0.000 CB 1.072 6 residues pruned to eliminate duplicates Z: 6 5.509 1.859 0.793 0.779 0.800 0.600 CB 0.722 6 residues pruned to eliminate duplicates 147 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 11 D: 11 E: 6 F: 18 G: 40 H: 21 I: 15 J: 13 CC for partial structure against native data = 18.77 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.619, Connect. = 0.742 for dens.mod. cycle 1 = 0.300, Contrast = 0.705, Connect. = 0.759 for dens.mod. cycle 2 = 0.300, Contrast = 0.759, Connect. = 0.781 for dens.mod. cycle 3 = 0.300, Contrast = 0.748, Connect. = 0.784 for dens.mod. cycle 4 = 0.300, Contrast = 0.742, Connect. = 0.787 for dens.mod. cycle 5 = 0.300, Contrast = 0.736, Connect. = 0.790 for dens.mod. cycle 6 = 0.300, Contrast = 0.731, Connect. = 0.791 for dens.mod. cycle 7 = 0.300, Contrast = 0.727, Connect. = 0.793 for dens.mod. cycle 8 = 0.300, Contrast = 0.724, Connect. = 0.793 for dens.mod. cycle 9 = 0.300, Contrast = 0.720, Connect. = 0.794 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1127 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 275 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 13.828 1.930 0.649 0.735 1.000 0.800 CB 1.573 B: 6 6.060 2.124 -0.096 0.665 1.000 1.000 CB 1.212 C: 10 9.254 1.993 0.291 0.595 0.889 0.667 CB 1.231 D: 10 9.765 1.883 0.155 0.872 1.000 0.889 CB 1.090 E: 11 14.954 1.934 0.459 0.882 1.000 0.700 CB 1.213 6 residues pruned to eliminate duplicates F: 8 18.773 2.159 0.803 0.726 1.000 0.429 CB 1.486 6 residues pruned to eliminate duplicates G: 11 5.032 1.826 0.097 0.353 0.600 0.200 CB 1.552 H: 10 5.409 1.822 0.501 0.388 0.556 0.333 CB 1.336 I: 9 16.280 2.061 0.263 0.769 1.000 0.500 CB 1.743 J: 8 18.702 2.043 0.907 0.870 1.000 0.857 CB 1.325 10 residues pruned to eliminate duplicates K: 10 12.745 1.745 0.581 0.816 1.000 0.444 CB 1.171 10 residues pruned to eliminate duplicates L: 6 3.929 1.845 0.208 0.535 0.800 0.400 CB 0.952 M: 10 11.736 2.119 0.486 0.690 0.667 0.556 N 1.567 17 residues pruned to eliminate duplicates N: 7 15.259 1.853 0.629 0.771 1.000 0.667 CB 1.624 7 residues pruned to eliminate duplicates O: 10 14.186 1.963 0.469 0.897 1.000 0.889 CB 1.173 10 residues pruned to eliminate duplicates P: 6 12.060 1.965 0.764 0.716 0.800 0.800 O 1.600 6 residues pruned to eliminate duplicates Q: 6 5.878 1.759 0.650 0.408 0.800 0.600 N 1.247 5 residues pruned to eliminate duplicates R: 9 10.950 1.807 0.045 0.901 1.000 1.000 O 1.464 S: 7 12.540 1.859 1.031 0.788 1.000 0.833 CB 1.053 T: 10 13.244 1.979 0.355 0.812 0.889 0.556 CB 1.412 10 residues pruned to eliminate duplicates U: 9 8.315 1.626 0.819 0.711 0.875 0.625 CB 0.938 9 residues pruned to eliminate duplicates V: 9 17.649 2.044 0.570 0.774 0.875 0.625 N 1.744 12 residues pruned to eliminate duplicates W: 7 8.425 1.768 0.294 0.801 0.833 0.833 N 1.388 7 residues pruned to eliminate duplicates X: 14 4.832 1.613 0.352 0.260 1.000 0.462 CB 0.809 Y: 9 9.074 1.854 0.139 0.851 1.000 0.750 CB 1.124 Z: 15 9.580 1.886 0.509 0.220 0.786 0.500 CB 1.589 18 residues pruned to eliminate duplicates Z: 8 3.546 1.963 0.141 0.426 0.714 0.429 CB 0.906 8 residues pruned to eliminate duplicates Z: 7 2.297 1.545 -0.245 0.456 0.833 0.667 CB 1.008 Z: 11 14.398 2.015 0.488 0.811 0.900 0.800 CB 1.287 11 residues pruned to eliminate duplicates Z: 18 9.713 1.802 0.516 0.367 0.706 0.412 N 1.408 28 residues pruned to eliminate duplicates Z: 10 7.223 1.824 0.253 0.505 0.889 0.444 CB 1.179 10 residues pruned to eliminate duplicates Z: 9 6.346 1.985 0.424 0.847 0.875 0.875 CB 0.674 Z: 11 10.426 1.975 0.901 0.369 0.800 0.400 CB 1.264 Z: 13 3.259 1.749 -0.008 0.261 0.667 0.417 CB 1.068 Z: 8 3.718 1.627 0.653 0.299 0.571 0.286 N 1.144 Z: 9 3.911 1.666 0.103 0.420 1.000 0.500 CB 0.818 Z: 6 6.474 1.864 0.703 0.806 1.000 0.800 CB 0.698 Z: 7 9.336 1.605 0.748 0.661 1.000 0.833 CA 1.170 Z: 9 19.666 1.981 0.723 0.801 1.000 0.750 CB 1.566 10 residues pruned to eliminate duplicates Z: 8 11.582 1.908 0.672 0.866 1.000 0.714 CB 1.004 8 residues pruned to eliminate duplicates Z: 11 15.464 1.830 0.393 0.756 1.000 0.500 CB 1.528 11 residues pruned to eliminate duplicates Z: 12 5.252 1.684 0.422 0.422 0.818 0.364 CB 0.877 Z: 7 2.480 1.796 0.860 0.426 0.667 0.333 CB 0.491 Z: 13 7.594 1.906 0.428 0.332 0.667 0.333 CB 1.452 21 residues pruned to eliminate duplicates Z: 11 15.731 1.920 0.437 0.896 1.000 0.800 CB 1.291 10 residues pruned to eliminate duplicates Z: 12 5.596 1.633 0.806 0.321 0.818 0.545 CB 0.852 11 residues pruned to eliminate duplicates Z: 9 4.912 1.673 0.500 0.498 0.750 0.500 CB 0.924 Z: 9 6.872 1.821 0.341 0.402 0.750 0.625 CB 1.471 6 residues pruned to eliminate duplicates Z: 6 5.211 1.805 0.785 0.868 1.000 0.800 CB 0.529 6 residues pruned to eliminate duplicates Z: 6 2.352 1.725 0.283 0.529 0.600 0.200 CB 0.770 Z: 11 10.454 1.999 0.560 0.448 0.800 0.400 CB 1.398 11 residues pruned to eliminate duplicates Z: 9 8.736 1.881 0.330 0.814 1.000 0.625 CB 0.940 9 residues pruned to eliminate duplicates Z: 7 4.852 1.586 0.518 0.409 0.833 0.667 CB 1.086 Z: 10 2.106 1.475 0.426 0.210 0.556 0.444 N 0.847 Z: 6 6.241 1.583 0.348 0.789 1.000 1.000 CB 1.014 6 residues pruned to eliminate duplicates Z: 7 4.549 1.577 0.414 0.526 0.667 0.333 CB 1.218 Z: 7 8.008 1.938 0.395 0.530 1.000 0.500 CB 1.173 Z: 10 9.581 1.738 0.318 0.798 0.889 0.778 CB 1.208 9 residues pruned to eliminate duplicates Z: 7 2.977 1.272 0.201 0.539 0.833 0.333 CB 0.918 Z: 8 4.721 1.611 0.616 0.336 0.714 0.429 CB 1.148 7 1.856 1.714 -0.145 0.381 0.667 0.333 CB 0.881 ? Z: 13 5.870 1.744 0.367 0.334 0.833 0.333 CB 1.022 13 residues pruned to eliminate duplicates Z: 8 3.056 1.675 -0.253 0.399 0.857 0.429 CB 1.198 Z: 8 4.051 1.700 0.449 0.529 0.714 0.429 CB 0.845 8 residues pruned to eliminate duplicates Z: 6 3.541 1.816 0.530 0.686 0.600 0.600 CB 0.801 6 residues pruned to eliminate duplicates Z: 8 6.560 1.640 0.407 0.514 0.857 0.714 N 1.237 Z: 11 15.161 2.065 0.468 0.595 0.900 0.700 N 1.605 12 residues pruned to eliminate duplicates Z: 11 4.757 1.774 0.047 0.414 0.800 0.600 CB 1.108 Z: 10 9.483 1.688 1.118 0.400 0.667 0.222 N 1.473 Z: 10 3.587 1.488 0.392 0.268 0.889 0.556 CB 0.846 Z: 14 5.710 1.813 0.476 0.378 0.615 0.308 CB 1.096 14 residues pruned to eliminate duplicates Z: 6 3.337 1.782 0.523 0.772 0.800 0.600 CB 0.540 6 residues pruned to eliminate duplicates Z: 8 5.386 1.700 0.570 0.325 0.857 0.429 N 1.078 8 residues pruned to eliminate duplicates Z: 6 4.255 1.431 0.490 0.488 0.800 0.800 CB 1.129 Z: 7 2.192 1.085 0.683 0.249 0.833 0.667 O 0.785 Z: 13 3.606 1.710 0.119 0.285 0.833 0.250 CB 0.832 Z: 13 7.577 1.868 0.416 0.295 0.750 0.500 N 1.387 13 residues pruned to eliminate duplicates Z: 8 3.379 1.498 0.277 0.388 0.714 0.429 CB 1.053 Z: 7 2.752 1.359 0.054 0.311 1.000 0.500 CB 0.967 Z: 8 2.935 1.718 0.273 0.480 0.571 0.429 CB 0.905 Z: 6 8.137 1.915 0.331 0.703 1.000 0.600 CB 1.187 Using tripeptides from previous cycle as seeds Z: 7 7.760 1.654 0.567 0.380 1.000 0.333 CB 1.389 Z: 10 11.807 2.031 0.137 0.867 1.000 0.889 CB 1.247 10 residues pruned to eliminate duplicates Z: 11 8.851 1.868 0.345 0.706 0.700 0.600 N 1.320 11 residues pruned to eliminate duplicates Z: 11 15.309 2.017 0.569 0.797 0.900 0.700 CB 1.311 11 residues pruned to eliminate duplicates Z: 11 13.330 1.907 0.619 0.778 0.800 0.800 CB 1.336 11 residues pruned to eliminate duplicates Z: 12 16.721 1.873 0.576 0.872 1.000 0.727 CB 1.244 11 residues pruned to eliminate duplicates Z: 10 19.565 2.134 0.485 0.879 1.000 0.889 CB 1.492 11 residues pruned to eliminate duplicates Z: 7 16.071 2.054 0.753 0.882 1.000 0.833 CB 1.319 7 residues pruned to eliminate duplicates Z: 8 8.205 1.756 0.975 0.627 0.857 0.429 CB 0.925 8 residues pruned to eliminate duplicates Z: 6 6.998 1.954 0.399 0.820 1.000 0.800 CB 0.868 6 residues pruned to eliminate duplicates Z: 13 8.594 1.916 0.508 0.519 0.833 0.333 CB 1.011 13 residues pruned to eliminate duplicates Z: 9 12.867 2.094 0.593 0.725 0.750 0.500 CB 1.484 9 residues pruned to eliminate duplicates Z: 10 11.447 2.077 0.375 0.651 1.000 0.333 CB 1.161 10 residues pruned to eliminate duplicates Z: 9 16.953 2.160 0.605 0.746 1.000 0.500 CB 1.387 9 residues pruned to eliminate duplicates Z: 8 7.115 2.090 0.272 0.646 0.857 0.429 CB 1.030 8 residues pruned to eliminate duplicates Z: 9 17.992 2.105 0.680 0.865 1.000 0.750 CB 1.318 9 residues pruned to eliminate duplicates Z: 9 9.951 2.059 0.680 0.664 0.875 0.375 CB 0.998 9 residues pruned to eliminate duplicates Z: 11 12.896 1.924 0.719 0.762 0.900 0.700 CB 1.085 11 residues pruned to eliminate duplicates Z: 10 12.786 1.984 0.795 0.790 0.889 0.333 CB 1.044 10 residues pruned to eliminate duplicates Z: 6 3.328 1.615 0.180 0.244 0.800 0.200 CB 1.312 Z: 8 8.409 1.780 0.337 0.533 0.857 0.571 O 1.508 8 residues pruned to eliminate duplicates Z: 7 4.693 1.949 0.138 0.300 0.667 0.167 N 1.620 7 residues pruned to eliminate duplicates Z: 8 5.443 1.946 -0.037 0.384 0.857 0.286 CB 1.449 8 residues pruned to eliminate duplicates Z: 8 5.949 1.827 -0.022 0.555 1.000 0.571 N 1.192 8 residues pruned to eliminate duplicates Z: 8 4.486 1.899 -0.115 0.592 0.714 0.429 N 1.293 8 residues pruned to eliminate duplicates Z: 11 8.353 1.849 0.085 0.607 0.900 0.400 CB 1.321 11 residues pruned to eliminate duplicates Z: 14 8.239 1.795 0.110 0.457 0.846 0.308 N 1.417 19 residues pruned to eliminate duplicates Z: 13 10.166 1.613 0.242 0.739 0.917 0.833 O 1.290 15 residues pruned to eliminate duplicates Z: 6 4.753 1.607 0.541 0.477 0.800 0.400 N 1.097 6 residues pruned to eliminate duplicates Z: 14 7.131 1.763 0.417 0.335 0.769 0.462 N 1.233 12 residues pruned to eliminate duplicates Z: 9 13.404 1.814 0.667 0.617 1.000 0.250 N 1.403 7 residues pruned to eliminate duplicates Z: 9 9.341 1.764 0.564 0.618 0.875 0.500 N 1.223 9 residues pruned to eliminate duplicates Z: 7 12.651 1.970 0.745 0.716 1.000 0.667 N 1.235 8 residues pruned to eliminate duplicates Z: 9 14.289 1.838 0.760 0.684 1.000 0.625 N 1.319 8 residues pruned to eliminate duplicates Z: 8 15.983 1.942 0.792 0.762 1.000 0.714 CB 1.375 8 residues pruned to eliminate duplicates Z: 9 12.283 1.829 0.836 0.640 0.875 0.625 N 1.297 9 residues pruned to eliminate duplicates Z: 8 10.333 1.868 0.738 0.667 0.857 0.571 N 1.202 8 residues pruned to eliminate duplicates Z: 14 6.744 1.619 0.404 0.392 0.846 0.308 CB 1.091 20 residues pruned to eliminate duplicates Z: 11 9.083 1.753 0.598 0.552 0.900 0.300 CB 1.083 11 residues pruned to eliminate duplicates Z: 7 4.749 1.644 0.297 0.369 1.000 0.167 CB 1.046 7 residues pruned to eliminate duplicates Z: 9 20.097 1.996 0.759 0.849 1.000 0.625 N 1.499 9 residues pruned to eliminate duplicates Z: 20 9.620 1.911 0.161 0.399 0.789 0.421 CB 1.401 19 residues pruned to eliminate duplicates Z: 11 19.227 1.907 0.498 0.793 1.000 0.800 CB 1.646 11 residues pruned to eliminate duplicates Z: 21 9.871 2.038 0.128 0.454 0.850 0.400 CB 1.184 21 residues pruned to eliminate duplicates Z: 15 9.923 2.080 0.253 0.497 0.857 0.429 CB 1.190 15 residues pruned to eliminate duplicates Z: 15 12.052 2.060 0.245 0.486 0.929 0.429 CB 1.372 15 residues pruned to eliminate duplicates Z: 28 12.369 1.933 0.455 0.475 0.852 0.556 CB 1.020 28 residues pruned to eliminate duplicates Z: 10 19.059 2.157 0.385 0.733 1.000 0.556 CB 1.725 10 residues pruned to eliminate duplicates Z: 21 11.444 2.013 0.288 0.469 0.850 0.400 CB 1.198 24 residues pruned to eliminate duplicates Z: 9 15.547 2.048 0.468 0.706 0.875 0.625 N 1.733 9 residues pruned to eliminate duplicates Z: 12 11.755 2.140 0.362 0.531 0.909 0.545 CB 1.297 12 residues pruned to eliminate duplicates Z: 9 6.248 1.957 0.656 0.448 0.750 0.750 CB 0.959 7 1.917 1.448 0.772 0.083 0.500 0.167 N 1.046 ? Z: 7 9.058 1.666 0.497 0.747 0.833 0.500 CB 1.428 7 residues pruned to eliminate duplicates Z: 7 6.333 1.888 0.339 0.553 0.667 0.500 CB 1.457 7 residues pruned to eliminate duplicates Z: 11 7.433 1.802 0.825 0.463 0.700 0.200 CB 1.061 11 residues pruned to eliminate duplicates Z: 12 11.965 1.905 0.611 0.731 0.818 0.273 CB 1.167 13 residues pruned to eliminate duplicates Z: 6 7.493 1.826 1.131 0.600 0.800 0.200 CB 0.979 6 residues pruned to eliminate duplicates Z: 12 8.941 1.871 0.578 0.554 0.727 0.273 CB 1.192 12 residues pruned to eliminate duplicates Z: 18 14.272 1.848 0.734 0.667 0.706 0.353 CB 1.312 18 residues pruned to eliminate duplicates Z: 19 19.265 2.003 0.903 0.573 0.833 0.444 CB 1.332 19 residues pruned to eliminate duplicates Z: 16 16.065 1.968 0.742 0.653 0.867 0.467 CB 1.211 16 residues pruned to eliminate duplicates Z: 16 17.022 1.899 1.007 0.515 0.933 0.333 CB 1.218 15 residues pruned to eliminate duplicates Z: 10 6.993 1.975 0.754 0.174 0.778 0.222 CB 1.284 10 residues pruned to eliminate duplicates Z: 13 5.934 1.818 1.016 0.224 0.583 0.083 CB 1.106 13 residues pruned to eliminate duplicates Z: 12 4.797 1.715 0.646 0.290 0.545 0.273 CB 1.189 12 residues pruned to eliminate duplicates Z: 11 10.470 2.101 0.829 0.339 0.700 0.200 CB 1.467 11 residues pruned to eliminate duplicates Z: 6 6.226 1.768 0.636 0.265 0.800 0.400 CA 1.572 5 residues pruned to eliminate duplicates Z: 6 4.876 1.925 0.146 0.314 0.800 0.400 N 1.517 6 residues pruned to eliminate duplicates Z: 10 13.651 1.999 0.449 0.779 1.000 0.667 CB 1.228 10 residues pruned to eliminate duplicates Z: 13 14.173 2.125 0.463 0.504 0.833 0.583 CB 1.572 15 residues pruned to eliminate duplicates Z: 9 19.196 1.992 1.057 0.783 0.875 0.625 CB 1.475 8 residues pruned to eliminate duplicates Z: 9 13.520 1.999 0.886 0.790 0.750 0.625 CB 1.311 9 residues pruned to eliminate duplicates Z: 14 13.471 2.053 0.544 0.471 0.846 0.615 CB 1.434 14 residues pruned to eliminate duplicates Z: 8 19.600 2.053 0.766 0.858 1.000 0.857 CB 1.504 11 residues pruned to eliminate duplicates Z: 9 18.031 2.173 0.586 0.655 1.000 0.750 CB 1.602 8 residues pruned to eliminate duplicates Z: 9 21.139 2.192 0.792 0.658 1.000 0.750 CB 1.643 9 residues pruned to eliminate duplicates Z: 6 2.473 1.980 0.515 0.554 0.600 0.600 CB 0.583 Z: 8 3.643 1.788 0.454 0.583 0.571 0.286 CB 0.856 6 residues pruned to eliminate duplicates Z: 7 4.061 1.820 0.491 0.801 0.667 0.500 CB 0.705 8 residues pruned to eliminate duplicates Z: 13 12.807 1.866 0.885 0.831 0.917 0.750 CB 0.862 13 residues pruned to eliminate duplicates Z: 12 10.861 1.908 0.590 0.845 1.000 0.818 CB 0.802 12 residues pruned to eliminate duplicates Z: 12 8.192 1.891 0.777 0.554 0.727 0.455 CB 0.959 20 residues pruned to eliminate duplicates Z: 10 5.964 1.631 0.638 0.530 0.778 0.667 CB 0.929 10 residues pruned to eliminate duplicates Z: 7 7.888 1.670 0.938 0.680 1.000 0.500 CB 0.843 6 residues pruned to eliminate duplicates Z: 9 6.328 1.872 0.420 0.672 0.875 0.250 CB 0.821 10 residues pruned to eliminate duplicates 139 residues left after pruning, divided into chains as follows: A: 10 B: 8 C: 7 D: 7 E: 11 F: 6 G: 13 H: 13 I: 15 J: 7 K: 20 L: 9 M: 13 CC for partial structure against native data = 17.31 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.623, Connect. = 0.740 for dens.mod. cycle 1 = 0.300, Contrast = 0.713, Connect. = 0.760 for dens.mod. cycle 2 = 0.300, Contrast = 0.761, Connect. = 0.780 for dens.mod. cycle 3 = 0.300, Contrast = 0.751, Connect. = 0.782 for dens.mod. cycle 4 = 0.300, Contrast = 0.743, Connect. = 0.784 for dens.mod. cycle 5 = 0.300, Contrast = 0.736, Connect. = 0.787 for dens.mod. cycle 6 = 0.300, Contrast = 0.731, Connect. = 0.789 for dens.mod. cycle 7 = 0.300, Contrast = 0.726, Connect. = 0.790 for dens.mod. cycle 8 = 0.300, Contrast = 0.721, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.717, Connect. = 0.793 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1119 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 273 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 12.648 1.664 0.701 0.870 1.000 1.000 CB 1.332 B: 9 14.325 1.995 0.534 0.774 1.000 0.875 CB 1.299 7 residues pruned to eliminate duplicates C: 8 16.831 2.198 0.496 0.694 1.000 0.571 CB 1.620 9 residues pruned to eliminate duplicates D: 9 6.906 2.002 0.153 0.848 0.875 0.875 CB 0.896 E: 9 16.431 2.160 0.370 0.740 0.875 0.375 N 1.809 F: 10 14.441 2.026 0.613 0.739 0.889 0.556 N 1.338 10 residues pruned to eliminate duplicates G: 8 8.788 1.758 0.701 0.771 0.857 0.429 CB 1.019 9 residues pruned to eliminate duplicates H: 9 9.184 2.043 0.752 0.427 0.625 0.250 CB 1.565 I: 6 4.441 1.486 0.354 0.645 0.800 0.800 CA 1.078 J: 10 5.660 1.780 0.086 0.759 1.000 0.889 CB 0.775 K: 8 20.141 2.269 0.464 0.727 1.000 0.429 CB 1.868 9 residues pruned to eliminate duplicates L: 6 5.756 1.822 0.382 0.515 0.800 0.400 N 1.259 M: 9 10.397 1.615 0.751 0.808 1.000 0.625 CB 0.993 7 1.032 1.639 0.099 0.238 0.500 0.333 CB 0.634 ? N: 10 6.983 1.916 0.442 0.435 0.778 0.333 CB 1.159 6 residues pruned to eliminate duplicates O: 9 14.362 1.962 0.588 0.844 1.000 0.625 CB 1.212 10 residues pruned to eliminate duplicates P: 11 19.116 1.978 0.439 0.775 1.000 0.800 N 1.666 8 residues pruned to eliminate duplicates Q: 10 12.286 1.926 0.904 0.682 0.889 0.556 CB 1.063 11 residues pruned to eliminate duplicates R: 7 2.686 1.600 0.244 0.465 0.833 0.500 CB 0.685 S: 7 5.004 1.745 0.537 0.862 0.833 0.333 CB 0.671 T: 9 18.395 2.058 0.682 0.817 1.000 0.750 CB 1.426 4 residues pruned to eliminate duplicates U: 8 6.544 1.745 0.403 0.844 0.714 0.571 CB 1.052 8 residues pruned to eliminate duplicates V: 6 8.042 1.593 0.539 0.712 1.000 0.400 O 1.211 6 residues pruned to eliminate duplicates W: 10 21.016 2.191 0.397 0.828 0.889 0.778 N 1.938 11 residues pruned to eliminate duplicates X: 10 20.727 2.186 0.769 0.683 0.889 0.444 CB 1.699 10 residues pruned to eliminate duplicates Y: 11 4.188 1.761 0.051 0.398 0.800 0.600 CB 0.996 5 residues pruned to eliminate duplicates Z: 12 10.242 1.921 0.665 0.650 0.727 0.455 CB 1.154 12 residues pruned to eliminate duplicates Z: 15 15.372 1.854 0.877 0.856 0.857 0.571 CB 1.016 9 residues pruned to eliminate duplicates Z: 10 5.893 1.998 0.453 0.290 0.889 0.556 CB 0.963 10 residues pruned to eliminate duplicates Z: 18 7.309 1.854 0.421 0.342 0.765 0.471 CB 1.046 8 residues pruned to eliminate duplicates Z: 8 11.976 1.627 0.805 0.771 0.857 0.714 N 1.415 Z: 6 3.890 1.732 1.037 0.291 0.800 0.400 CB 0.779 Z: 8 8.774 1.771 0.532 0.727 0.857 0.429 CB 1.162 Z: 7 7.730 2.025 0.446 0.688 1.000 0.667 CB 0.907 Z: 7 4.131 1.406 0.266 0.505 0.833 0.667 CB 1.131 Z: 8 4.646 1.748 0.049 0.722 0.857 0.714 CB 0.914 Z: 11 17.418 1.797 0.756 0.863 1.000 0.800 CB 1.281 16 residues pruned to eliminate duplicates Z: 6 6.357 1.725 0.170 0.498 1.000 0.600 CB 1.411 7 residues pruned to eliminate duplicates Z: 11 9.985 2.015 0.404 0.521 0.700 0.300 CB 1.562 11 residues pruned to eliminate duplicates Z: 8 7.250 1.847 0.337 0.581 0.857 0.571 N 1.198 Z: 14 11.720 2.060 0.793 0.434 0.692 0.385 CB 1.360 14 residues pruned to eliminate duplicates Z: 11 4.616 1.676 0.012 0.323 0.800 0.500 N 1.306 Z: 10 4.021 1.699 0.218 0.402 0.889 0.333 CB 0.807 Z: 10 10.884 1.904 0.346 0.745 0.889 0.556 CB 1.280 10 residues pruned to eliminate duplicates Z: 12 4.535 1.371 0.404 0.720 0.727 0.545 CB 0.801 11 residues pruned to eliminate duplicates Z: 9 12.842 1.924 0.896 0.842 0.875 0.625 CB 1.060 9 residues pruned to eliminate duplicates Z: 6 4.308 1.892 -0.162 0.767 1.000 0.800 CB 0.960 Z: 10 5.059 1.809 0.231 0.325 0.667 0.333 CB 1.378 6 residues pruned to eliminate duplicates Z: 7 10.365 1.789 0.899 0.720 0.667 0.500 N 1.531 Z: 11 5.403 1.897 0.167 0.867 0.900 0.700 CB 0.627 8 residues pruned to eliminate duplicates Z: 6 3.434 1.670 0.541 0.479 0.600 0.400 CB 1.015 Z: 6 6.047 1.853 0.299 0.855 1.000 0.800 CB 0.829 6 residues pruned to eliminate duplicates Z: 8 3.030 1.720 0.256 0.521 0.857 0.714 CB 0.606 7 residues pruned to eliminate duplicates Z: 7 2.633 1.685 -0.050 0.399 0.667 0.500 CB 1.119 Z: 9 12.319 1.960 0.574 0.844 0.875 0.875 CB 1.201 9 residues pruned to eliminate duplicates Z: 6 4.642 2.032 0.038 0.572 0.800 0.800 CB 1.148 6 residues pruned to eliminate duplicates Z: 10 2.802 1.479 0.243 0.166 0.778 0.333 CB 0.981 Z: 10 15.966 1.966 0.458 0.771 0.889 0.667 N 1.644 10 residues pruned to eliminate duplicates Z: 6 6.541 1.686 0.380 0.642 0.800 0.600 CB 1.376 11 residues pruned to eliminate duplicates Z: 9 3.083 1.668 0.226 0.234 0.750 0.375 CB 0.968 Z: 9 5.364 1.856 0.058 0.403 1.000 0.375 CB 1.069 9 residues pruned to eliminate duplicates Z: 7 9.341 1.808 1.095 0.808 1.000 0.833 CB 0.770 7 residues pruned to eliminate duplicates Z: 6 4.879 1.536 0.855 0.558 0.800 0.600 CB 0.904 Z: 7 5.232 1.842 -0.019 0.605 0.833 0.167 CB 1.283 6 1.737 1.636 0.119 0.316 0.600 0.400 CB 0.866 ? Z: 10 22.648 2.040 0.728 0.902 1.000 0.444 N 1.527 11 residues pruned to eliminate duplicates Z: 15 4.963 1.614 0.459 0.350 0.643 0.357 CB 1.030 Z: 6 7.064 1.605 0.705 0.588 1.000 0.800 N 1.061 6 residues pruned to eliminate duplicates Z: 12 10.436 1.817 0.433 0.720 0.909 0.455 CB 1.090 12 residues pruned to eliminate duplicates Z: 7 3.209 1.195 0.668 0.432 0.833 0.500 CB 0.846 Z: 6 3.639 1.630 0.731 0.367 0.600 0.400 CB 1.109 Z: 8 13.522 1.875 0.690 0.733 1.000 0.571 CB 1.308 7 residues pruned to eliminate duplicates Z: 7 3.128 1.392 0.596 0.257 0.667 0.500 CB 1.138 Z: 10 3.193 1.521 0.267 0.255 0.667 0.444 O 1.097 Z: 11 3.679 1.483 0.226 0.296 0.800 0.300 CB 1.004 7 1.815 1.772 0.312 0.381 0.500 0.333 CB 0.724 ? Z: 24 10.282 1.850 0.552 0.355 0.739 0.435 CB 1.182 28 residues pruned to eliminate duplicates Z: 10 4.174 1.330 0.467 0.319 0.889 0.444 CB 0.979 Z: 9 3.262 1.423 0.257 0.208 0.875 0.375 O 1.041 Z: 7 3.171 1.348 0.129 0.289 1.000 0.667 CB 1.079 4 residues pruned to eliminate duplicates Z: 7 4.097 1.500 -0.073 0.795 1.000 0.667 CB 0.929 5 residues pruned to eliminate duplicates Z: 6 3.610 1.512 0.232 0.325 1.000 0.400 CB 1.050 Z: 7 5.609 1.745 0.608 0.497 0.833 0.667 N 0.983 Z: 13 5.253 1.810 0.704 0.193 0.667 0.417 CB 1.065 11 residues pruned to eliminate duplicates Z: 8 7.030 1.782 0.762 0.458 0.857 0.571 N 1.030 Z: 10 5.424 1.231 0.655 0.496 0.889 0.556 N 1.002 6 1.841 1.332 0.330 0.190 0.800 0.800 N 0.841 ? Z: 8 5.046 1.316 1.284 0.346 0.714 0.714 N 1.050 Z: 6 5.011 1.597 0.684 0.295 0.800 0.400 CB 1.310 Z: 6 2.282 1.318 0.045 0.351 1.000 0.600 C 0.871 6 1.798 1.615 0.402 0.345 0.600 0.400 CB 0.700 ? Z: 15 7.817 1.938 0.331 0.388 0.571 0.286 CB 1.596 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 9.173 2.009 0.769 0.612 0.667 0.500 CB 1.421 6 residues pruned to eliminate duplicates Z: 9 13.883 1.911 1.004 0.847 0.625 0.500 CB 1.523 10 residues pruned to eliminate duplicates Z: 11 13.458 1.757 0.585 0.799 0.900 0.600 CB 1.307 11 residues pruned to eliminate duplicates Z: 9 17.847 2.096 0.410 0.790 1.000 0.750 CB 1.656 9 residues pruned to eliminate duplicates Z: 10 15.624 1.971 0.537 0.667 1.000 0.556 CB 1.474 10 residues pruned to eliminate duplicates Z: 12 11.112 1.890 0.401 0.628 0.818 0.273 CB 1.370 10 residues pruned to eliminate duplicates Z: 10 18.700 1.937 0.694 0.828 1.000 0.667 CB 1.430 18 residues pruned to eliminate duplicates Z: 10 16.308 1.973 0.632 0.786 1.000 0.444 CB 1.313 10 residues pruned to eliminate duplicates 6 1.555 1.436 -0.232 0.154 1.000 0.400 O 0.964 ? 6 1.587 1.602 0.139 0.100 0.600 0.000 CB 1.081 ? Z: 6 3.131 1.629 0.409 0.166 0.800 0.200 CB 1.146 Z: 11 14.279 1.886 0.381 0.845 1.000 0.800 CB 1.289 11 residues pruned to eliminate duplicates Z: 8 9.231 1.943 0.327 0.597 0.857 0.429 N 1.439 8 residues pruned to eliminate duplicates Z: 10 18.137 2.130 0.433 0.707 1.000 0.778 CB 1.641 10 residues pruned to eliminate duplicates Z: 12 10.676 1.828 0.381 0.618 0.818 0.636 N 1.395 12 residues pruned to eliminate duplicates Z: 6 17.442 2.065 0.694 0.829 1.000 0.600 CB 1.677 6 residues pruned to eliminate duplicates Z: 7 7.359 2.039 0.647 0.522 0.667 0.500 CB 1.313 7 residues pruned to eliminate duplicates Z: 7 11.090 1.979 0.811 0.672 0.667 0.500 CB 1.618 7 residues pruned to eliminate duplicates Z: 7 11.163 1.903 0.684 0.848 1.000 0.500 CB 1.055 7 residues pruned to eliminate duplicates Z: 11 14.790 1.980 0.563 0.785 0.900 0.800 CB 1.307 11 residues pruned to eliminate duplicates 6 1.565 1.139 0.373 0.175 0.800 0.200 CB 0.828 ? Z: 7 4.535 1.681 0.075 0.461 0.833 0.333 N 1.279 7 residues pruned to eliminate duplicates Z: 9 2.986 1.565 0.550 0.177 0.625 0.250 N 1.029 Z: 8 8.339 1.609 0.291 0.663 1.000 0.429 N 1.305 3 residues pruned to eliminate duplicates Z: 7 4.015 1.347 0.183 0.835 1.000 0.667 CB 0.771 23 residues pruned to eliminate duplicates Z: 13 10.933 1.526 0.200 0.817 1.000 0.750 O 1.309 14 residues pruned to eliminate duplicates Z: 13 9.900 1.592 0.219 0.731 0.917 0.583 O 1.306 15 residues pruned to eliminate duplicates Z: 7 3.978 1.315 0.413 0.771 0.833 0.500 O 0.826 7 residues pruned to eliminate duplicates Z: 6 2.151 1.517 0.154 0.539 0.600 0.400 CB 0.881 6 residues pruned to eliminate duplicates Z: 14 6.892 1.706 0.455 0.404 0.769 0.308 CB 1.107 14 residues pruned to eliminate duplicates Z: 6 9.450 1.971 0.402 0.701 1.000 0.600 CB 1.273 7 residues pruned to eliminate duplicates Z: 8 10.052 1.846 0.813 0.560 0.857 0.429 CB 1.250 8 residues pruned to eliminate duplicates Z: 12 11.615 1.753 0.691 0.544 1.000 0.636 CB 1.132 8 residues pruned to eliminate duplicates Z: 7 10.535 1.906 0.687 0.677 0.833 0.833 CB 1.364 7 residues pruned to eliminate duplicates Z: 8 11.763 1.893 0.886 0.666 0.857 0.714 CB 1.245 8 residues pruned to eliminate duplicates Z: 8 3.532 1.658 0.472 0.255 0.857 0.286 CB 0.845 8 residues pruned to eliminate duplicates Z: 10 7.607 1.826 0.311 0.504 1.000 0.222 CB 1.055 10 residues pruned to eliminate duplicates Z: 12 7.136 1.794 0.326 0.527 0.818 0.636 CB 1.076 12 residues pruned to eliminate duplicates Z: 6 2.106 1.454 0.206 0.199 0.600 0.200 N 1.281 Z: 12 16.575 2.170 0.424 0.594 0.909 0.636 CB 1.625 11 residues pruned to eliminate duplicates Z: 11 19.009 2.194 0.424 0.674 1.000 0.600 CB 1.639 11 residues pruned to eliminate duplicates Z: 12 17.806 1.986 0.545 0.703 0.909 0.364 CB 1.601 12 residues pruned to eliminate duplicates Z: 11 18.782 2.042 0.507 0.720 0.900 0.500 N 1.758 11 residues pruned to eliminate duplicates Z: 12 18.162 2.133 0.557 0.517 0.909 0.455 CB 1.784 12 residues pruned to eliminate duplicates Z: 15 14.550 2.077 0.290 0.547 1.000 0.643 CB 1.385 21 residues pruned to eliminate duplicates Z: 16 13.223 2.044 0.332 0.546 0.867 0.600 CB 1.383 16 residues pruned to eliminate duplicates Z: 15 12.051 1.992 0.471 0.543 0.786 0.286 CB 1.341 15 residues pruned to eliminate duplicates Z: 15 15.866 2.096 0.344 0.515 1.000 0.429 CB 1.483 15 residues pruned to eliminate duplicates Z: 13 12.496 2.085 0.471 0.525 0.750 0.500 CB 1.529 13 residues pruned to eliminate duplicates Z: 9 5.592 1.928 0.604 0.318 0.750 0.375 CB 1.042 7 residues pruned to eliminate duplicates 7 1.409 1.186 0.782 0.263 0.500 0.500 O 0.713 ? Z: 7 4.019 1.558 0.816 0.316 0.667 0.333 N 1.066 7 residues pruned to eliminate duplicates Z: 11 15.341 2.075 0.579 0.558 0.800 0.500 CB 1.749 11 residues pruned to eliminate duplicates Z: 6 14.597 2.254 0.783 0.808 1.000 0.400 CB 1.241 6 residues pruned to eliminate duplicates Z: 17 11.120 2.000 0.539 0.444 0.688 0.312 N 1.392 17 residues pruned to eliminate duplicates Z: 12 10.448 1.950 0.560 0.578 0.727 0.364 CB 1.321 12 residues pruned to eliminate duplicates Z: 12 11.640 1.961 0.784 0.548 0.818 0.091 CB 1.169 12 residues pruned to eliminate duplicates Z: 16 9.535 2.092 0.741 0.231 0.600 0.067 CB 1.541 21 residues pruned to eliminate duplicates Z: 15 20.185 1.901 1.034 0.808 1.000 0.643 CB 1.066 18 residues pruned to eliminate duplicates Z: 14 16.290 2.100 0.642 0.790 0.923 0.692 CB 1.100 14 residues pruned to eliminate duplicates Z: 20 20.804 2.076 0.736 0.551 0.895 0.526 CB 1.408 16 residues pruned to eliminate duplicates Z: 14 17.792 2.095 0.871 0.788 0.923 0.538 CB 1.059 14 residues pruned to eliminate duplicates Z: 11 6.295 2.028 0.444 0.170 0.700 0.300 CB 1.451 11 residues pruned to eliminate duplicates Z: 13 9.092 2.042 0.714 0.345 0.667 0.083 CB 1.331 13 residues pruned to eliminate duplicates Z: 20 19.000 2.059 0.918 0.513 0.789 0.368 CB 1.381 20 residues pruned to eliminate duplicates Z: 19 13.738 1.999 0.768 0.522 0.778 0.278 CB 1.153 19 residues pruned to eliminate duplicates Z: 15 8.337 2.039 0.586 0.175 0.643 0.214 CB 1.589 15 residues pruned to eliminate duplicates Z: 13 8.433 2.035 0.632 0.275 0.583 0.250 CB 1.622 13 residues pruned to eliminate duplicates Z: 13 9.161 2.002 0.662 0.304 0.750 0.333 CB 1.318 13 residues pruned to eliminate duplicates Z: 18 11.134 1.871 0.822 0.408 0.706 0.118 CB 1.236 18 residues pruned to eliminate duplicates Z: 11 14.149 1.889 0.649 0.636 0.900 0.600 CB 1.405 11 residues pruned to eliminate duplicates Z: 10 11.964 2.039 0.708 0.571 0.889 0.667 CB 1.204 10 residues pruned to eliminate duplicates Z: 9 11.225 2.031 0.596 0.551 0.875 0.625 N 1.331 9 residues pruned to eliminate duplicates Z: 17 10.020 1.889 0.722 0.333 0.750 0.438 CB 1.233 17 residues pruned to eliminate duplicates Z: 10 15.678 2.097 0.787 0.585 0.889 0.778 CB 1.446 10 residues pruned to eliminate duplicates Z: 11 15.240 1.945 0.715 0.518 0.900 0.700 N 1.577 18 residues pruned to eliminate duplicates Z: 9 18.118 2.175 0.691 0.646 1.000 0.750 CB 1.520 10 residues pruned to eliminate duplicates Z: 9 3.226 1.573 0.206 0.619 0.750 0.500 CB 0.716 Z: 7 4.764 1.636 0.710 0.784 0.833 0.667 CB 0.650 16 residues pruned to eliminate duplicates Z: 8 5.043 1.626 0.801 0.262 0.714 0.429 CB 1.196 8 residues pruned to eliminate duplicates Z: 14 9.158 1.695 0.728 0.471 0.692 0.385 CB 1.290 20 residues pruned to eliminate duplicates Z: 11 11.828 1.742 0.746 0.773 1.000 0.500 CB 0.966 17 residues pruned to eliminate duplicates Z: 9 11.713 1.683 0.969 0.771 0.750 0.625 CB 1.311 9 residues pruned to eliminate duplicates Z: 8 13.717 2.031 1.035 0.822 0.857 0.286 CB 1.107 8 residues pruned to eliminate duplicates Z: 13 6.936 1.889 0.395 0.548 0.667 0.333 CB 1.088 13 residues pruned to eliminate duplicates Z: 8 11.586 2.049 0.937 0.823 0.714 0.286 CB 1.168 8 residues pruned to eliminate duplicates Z: 23 15.397 1.965 0.610 0.519 0.773 0.500 CB 1.318 22 residues pruned to eliminate duplicates 130 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 12 D: 6 E: 10 F: 13 G: 12 H: 11 I: 9 J: 19 K: 25 CC for partial structure against native data = 16.98 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.612, Connect. = 0.736 for dens.mod. cycle 1 = 0.300, Contrast = 0.704, Connect. = 0.752 for dens.mod. cycle 2 = 0.300, Contrast = 0.758, Connect. = 0.777 for dens.mod. cycle 3 = 0.300, Contrast = 0.746, Connect. = 0.781 for dens.mod. cycle 4 = 0.300, Contrast = 0.740, Connect. = 0.783 for dens.mod. cycle 5 = 0.300, Contrast = 0.732, Connect. = 0.786 for dens.mod. cycle 6 = 0.300, Contrast = 0.728, Connect. = 0.788 for dens.mod. cycle 7 = 0.300, Contrast = 0.723, Connect. = 0.790 for dens.mod. cycle 8 = 0.300, Contrast = 0.720, Connect. = 0.791 for dens.mod. cycle 9 = 0.300, Contrast = 0.716, Connect. = 0.792 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1124 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 259 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 14.787 2.158 0.632 0.785 0.857 0.714 CB 1.441 B: 12 18.126 2.122 0.438 0.745 0.818 0.545 CB 1.758 C: 12 15.801 1.921 0.510 0.799 0.909 0.364 CB 1.391 12 residues pruned to eliminate duplicates D: 9 7.804 1.813 0.620 0.779 0.875 0.750 CB 0.839 E: 10 12.555 1.960 0.588 0.772 0.889 0.778 CB 1.189 F: 10 11.184 2.000 0.827 0.827 0.889 0.667 CB 0.865 10 residues pruned to eliminate duplicates G: 8 9.070 1.872 0.622 0.738 0.714 0.429 CB 1.277 H: 10 6.048 1.614 0.855 0.210 0.778 0.556 CB 1.220 I: 9 17.661 2.119 0.411 0.873 1.000 0.875 N 1.521 10 residues pruned to eliminate duplicates J: 6 7.420 1.954 -0.033 0.890 1.000 1.000 CB 1.263 K: 6 7.616 1.785 0.906 0.840 0.800 0.400 CB 0.934 L: 6 5.468 2.060 0.352 0.477 0.600 0.600 CB 1.498 5 residues pruned to eliminate duplicates M: 13 20.087 1.867 0.775 0.799 1.000 0.500 N 1.347 12 residues pruned to eliminate duplicates N: 10 15.458 2.155 0.441 0.799 0.889 0.667 N 1.438 10 residues pruned to eliminate duplicates O: 9 4.760 1.718 0.596 0.281 0.750 0.625 CB 1.048 P: 6 2.886 1.556 -0.001 0.736 0.800 0.600 N 0.840 Q: 9 4.725 1.655 0.419 0.281 0.875 0.500 CB 1.041 R: 6 3.646 1.651 0.474 0.623 0.800 0.200 CB 0.746 S: 9 12.821 2.071 0.291 0.581 1.000 0.750 CB 1.569 10 residues pruned to eliminate duplicates T: 11 14.055 1.924 0.421 0.705 1.000 0.700 CB 1.349 14 residues pruned to eliminate duplicates U: 11 14.391 1.893 0.433 0.840 0.900 0.600 CB 1.391 10 residues pruned to eliminate duplicates V: 8 4.896 1.785 0.480 0.435 0.571 0.429 CB 1.310 8 residues pruned to eliminate duplicates W: 12 13.503 1.857 0.675 0.782 0.818 0.545 CB 1.248 12 residues pruned to eliminate duplicates X: 10 18.356 1.964 0.729 0.782 1.000 0.889 CB 1.406 10 residues pruned to eliminate duplicates Y: 10 3.459 1.536 0.476 0.186 0.667 0.222 CB 1.113 Z: 11 6.005 1.832 0.270 0.660 0.800 0.600 CB 0.879 Z: 7 5.666 1.935 0.692 0.293 0.667 0.333 CB 1.336 Z: 7 12.285 1.758 0.993 0.791 1.000 0.833 CB 1.109 Z: 9 6.202 2.113 0.266 0.282 0.750 0.375 CB 1.399 Z: 9 5.522 1.790 0.914 0.262 0.625 0.375 CB 1.197 5 residues pruned to eliminate duplicates Z: 6 13.526 1.957 1.250 0.817 0.800 0.800 CB 1.304 6 residues pruned to eliminate duplicates Z: 8 14.397 2.042 0.954 0.849 0.857 0.571 CB 1.179 8 residues pruned to eliminate duplicates Z: 8 3.536 1.833 0.405 0.491 0.571 0.429 CB 0.917 Z: 9 12.924 1.950 0.613 0.791 0.875 0.500 CB 1.286 9 residues pruned to eliminate duplicates Z: 9 6.408 1.887 0.421 0.260 0.750 0.375 N 1.482 Z: 9 10.485 1.974 0.471 0.787 1.000 0.625 CB 0.992 9 residues pruned to eliminate duplicates Z: 6 3.857 1.418 0.746 0.445 0.800 0.400 CB 0.921 Z: 13 11.481 1.842 0.632 0.493 0.833 0.333 CB 1.332 12 residues pruned to eliminate duplicates Z: 19 8.892 1.880 0.358 0.369 0.833 0.611 CB 1.134 9 residues pruned to eliminate duplicates Z: 8 15.811 1.924 0.498 0.898 1.000 0.857 CB 1.483 8 residues pruned to eliminate duplicates Z: 8 3.838 1.692 -0.165 0.638 0.714 0.571 N 1.263 5 residues pruned to eliminate duplicates 6 0.897 1.700 -0.179 0.753 0.800 0.600 CB 0.287 ? Z: 11 2.623 1.554 0.100 0.301 0.900 0.400 CB 0.673 11 residues pruned to eliminate duplicates Z: 6 2.487 1.442 0.414 0.405 1.000 0.600 CB 0.602 Z: 7 5.834 1.943 0.418 0.640 0.833 0.333 CB 0.910 7 residues pruned to eliminate duplicates Z: 9 7.158 1.967 0.555 0.680 0.625 0.500 CB 1.122 9 residues pruned to eliminate duplicates Z: 6 5.658 1.810 0.878 0.309 1.000 0.400 CB 0.920 Z: 6 2.279 1.830 0.158 0.303 0.400 0.400 O 1.499 Z: 9 5.158 1.796 0.341 0.888 1.000 0.875 CB 0.546 7 residues pruned to eliminate duplicates Z: 6 4.160 1.304 0.649 0.645 0.800 0.600 N 0.944 3 residues pruned to eliminate duplicates Z: 9 15.029 1.885 0.612 0.898 1.000 0.875 CB 1.251 9 residues pruned to eliminate duplicates Z: 9 7.237 1.814 0.510 0.641 0.750 0.500 CB 1.092 Z: 10 2.282 1.583 0.045 0.366 0.556 0.333 CB 0.955 Z: 12 4.599 1.578 0.417 0.260 0.636 0.455 CB 1.282 Z: 7 6.908 1.722 0.592 0.529 0.833 0.667 N 1.200 Z: 6 3.464 1.762 0.122 0.447 1.000 0.600 CB 0.827 Z: 6 4.680 1.788 0.271 0.573 0.800 0.600 CB 1.072 Z: 6 5.757 2.020 0.215 0.467 0.800 0.400 CB 1.356 6 residues pruned to eliminate duplicates Z: 8 2.933 1.561 0.154 0.259 0.857 0.286 CB 0.946 Z: 10 2.747 1.757 0.574 0.584 0.667 0.556 CB 0.458 Z: 9 2.166 1.419 0.385 0.349 0.625 0.500 CB 0.735 Z: 7 2.306 1.609 0.516 0.249 0.500 0.333 CB 1.030 Z: 8 4.477 1.473 0.083 0.443 1.000 0.429 CB 1.125 Z: 7 12.055 2.101 0.211 0.674 1.000 0.833 CB 1.648 7 residues pruned to eliminate duplicates Z: 8 5.052 1.324 0.635 0.719 0.857 0.429 N 0.844 8 residues pruned to eliminate duplicates Z: 9 6.629 1.734 0.523 0.787 0.875 0.750 CB 0.788 Z: 10 7.907 1.767 0.480 0.476 0.778 0.667 CB 1.328 10 residues pruned to eliminate duplicates Z: 13 4.237 1.808 0.153 0.263 0.667 0.250 CB 1.154 7 residues pruned to eliminate duplicates Z: 8 8.218 1.673 0.924 0.746 0.857 0.571 N 0.904 8 residues pruned to eliminate duplicates Z: 6 3.390 1.527 0.819 0.314 0.600 0.400 O 1.117 Z: 9 4.332 1.449 0.012 0.437 1.000 0.625 CB 1.114 Z: 7 3.619 1.683 0.304 0.362 0.667 0.667 CB 1.171 7 residues pruned to eliminate duplicates Z: 12 3.968 1.425 0.443 0.303 0.636 0.364 CB 1.139 Z: 13 7.189 2.025 0.345 0.479 0.500 0.250 CB 1.556 13 residues pruned to eliminate duplicates Z: 6 2.268 1.153 0.569 0.417 0.800 0.400 CB 0.764 6 1.653 1.370 0.350 0.448 0.600 0.200 CB 0.702 ? Z: 6 2.966 1.548 0.871 0.225 0.600 0.200 CB 1.053 Z: 10 3.020 1.532 0.756 0.264 0.444 0.222 CB 1.102 10 residues pruned to eliminate duplicates Z: 6 2.770 1.611 0.119 0.207 0.800 0.400 O 1.216 Z: 7 3.287 1.351 0.049 0.718 0.833 0.667 CA 0.933 Z: 7 9.720 2.092 0.415 0.455 0.833 0.833 CB 1.684 7 residues pruned to eliminate duplicates Z: 7 4.754 1.825 0.220 0.478 0.833 0.667 CB 1.070 Using tripeptides from previous cycle as seeds Z: 7 2.193 1.281 0.507 0.234 0.667 0.333 CB 0.948 Z: 6 5.065 1.419 0.371 0.523 1.000 0.600 CB 1.139 7 residues pruned to eliminate duplicates Z: 11 13.508 2.056 0.462 0.583 0.900 0.300 CB 1.459 10 residues pruned to eliminate duplicates Z: 11 12.869 2.059 0.306 0.700 0.900 0.400 CB 1.401 11 residues pruned to eliminate duplicates Z: 10 9.228 2.040 0.552 0.524 0.667 0.111 CB 1.422 10 residues pruned to eliminate duplicates Z: 8 12.967 2.185 0.691 0.684 0.714 0.143 CB 1.568 8 residues pruned to eliminate duplicates Z: 11 6.377 1.986 0.577 0.430 0.600 0.100 CB 1.153 11 residues pruned to eliminate duplicates Z: 9 14.392 2.071 0.429 0.645 1.000 0.625 CB 1.502 9 residues pruned to eliminate duplicates Z: 11 13.673 2.069 0.166 0.718 1.000 0.300 CB 1.472 11 residues pruned to eliminate duplicates Z: 11 11.935 2.007 0.554 0.615 0.800 0.400 CB 1.357 11 residues pruned to eliminate duplicates Z: 13 12.115 2.009 0.330 0.641 0.917 0.667 CB 1.252 13 residues pruned to eliminate duplicates Z: 10 7.909 1.824 0.700 0.537 0.778 0.444 CB 1.054 9 residues pruned to eliminate duplicates Z: 6 2.040 1.679 0.470 0.148 0.600 0.200 CB 0.951 Z: 10 14.932 1.994 0.549 0.858 1.000 0.778 CB 1.186 9 residues pruned to eliminate duplicates Z: 11 14.898 1.956 0.468 0.788 0.900 0.700 N 1.415 11 residues pruned to eliminate duplicates Z: 10 18.041 2.121 0.533 0.835 0.889 0.667 CB 1.558 10 residues pruned to eliminate duplicates Z: 8 14.783 2.006 0.635 0.820 0.857 0.714 CB 1.507 8 residues pruned to eliminate duplicates Z: 8 7.186 1.909 0.801 0.506 0.714 0.714 CB 1.100 8 residues pruned to eliminate duplicates Z: 8 9.180 1.840 0.850 0.678 0.857 0.429 CB 1.009 8 residues pruned to eliminate duplicates Z: 7 9.319 2.043 0.771 0.529 0.833 0.500 CB 1.226 7 residues pruned to eliminate duplicates Z: 7 11.708 2.096 0.892 0.763 0.667 0.500 CB 1.431 7 residues pruned to eliminate duplicates Z: 7 3.679 1.869 -0.038 0.382 0.667 0.333 N 1.421 7 residues pruned to eliminate duplicates Z: 10 6.994 1.829 0.011 0.558 0.889 0.556 N 1.341 9 residues pruned to eliminate duplicates Z: 6 11.595 1.941 0.207 0.789 1.000 0.600 N 1.718 7 residues pruned to eliminate duplicates Z: 8 6.744 1.611 0.055 0.754 1.000 0.429 N 1.195 8 residues pruned to eliminate duplicates Z: 9 4.790 1.777 -0.002 0.530 0.750 0.750 N 1.236 9 residues pruned to eliminate duplicates Z: 7 8.550 1.906 0.571 0.581 0.833 0.500 N 1.295 Z: 7 16.258 1.896 0.916 0.837 1.000 0.833 N 1.367 14 residues pruned to eliminate duplicates Z: 7 10.857 1.907 0.942 0.740 0.833 0.833 N 1.158 7 residues pruned to eliminate duplicates Z: 9 7.653 1.827 0.469 0.578 0.875 0.500 N 1.069 9 residues pruned to eliminate duplicates Z: 9 6.237 1.679 0.736 0.403 0.875 0.500 CB 0.957 5 residues pruned to eliminate duplicates Z: 9 6.016 1.805 0.714 0.514 0.750 0.500 CB 0.904 9 residues pruned to eliminate duplicates Z: 9 2.571 1.546 0.193 0.248 0.750 0.375 CB 0.879 7 residues pruned to eliminate duplicates Z: 11 16.992 2.107 0.665 0.643 0.800 0.400 N 1.675 12 residues pruned to eliminate duplicates Z: 10 19.139 2.219 0.446 0.725 1.000 0.444 N 1.623 10 residues pruned to eliminate duplicates Z: 20 14.750 2.088 0.438 0.465 0.895 0.474 CB 1.305 36 residues pruned to eliminate duplicates Z: 10 20.933 2.261 0.516 0.703 0.889 0.667 CB 1.904 10 residues pruned to eliminate duplicates Z: 17 14.174 2.126 0.516 0.505 0.875 0.625 CB 1.250 17 residues pruned to eliminate duplicates Z: 16 16.739 2.174 0.514 0.546 0.867 0.733 CB 1.449 16 residues pruned to eliminate duplicates Z: 16 16.735 2.158 0.314 0.559 0.933 0.733 CB 1.541 16 residues pruned to eliminate duplicates Z: 17 12.780 2.146 0.262 0.504 0.875 0.625 CB 1.342 17 residues pruned to eliminate duplicates Z: 11 13.849 2.146 0.305 0.677 0.800 0.400 N 1.661 11 residues pruned to eliminate duplicates Z: 17 11.855 2.101 0.302 0.471 0.875 0.375 CB 1.275 17 residues pruned to eliminate duplicates Z: 7 5.957 2.173 0.799 0.313 0.667 0.333 CB 1.148 7 residues pruned to eliminate duplicates Z: 20 18.522 2.138 0.697 0.442 0.947 0.474 CB 1.312 23 residues pruned to eliminate duplicates Z: 9 17.735 1.945 0.799 0.827 1.000 0.750 CB 1.351 Z: 8 14.171 2.088 0.485 0.848 1.000 0.286 CB 1.281 8 residues pruned to eliminate duplicates Z: 10 13.723 2.068 0.875 0.786 0.778 0.444 CB 1.180 10 residues pruned to eliminate duplicates Z: 6 6.029 2.085 1.056 0.477 0.600 0.000 CB 1.073 6 residues pruned to eliminate duplicates Z: 11 12.160 2.117 0.485 0.685 0.800 0.600 CB 1.290 11 residues pruned to eliminate duplicates Z: 12 12.064 2.035 0.899 0.562 0.818 0.091 CB 1.083 12 residues pruned to eliminate duplicates Z: 8 6.014 1.791 1.074 0.693 0.714 0.143 CB 0.718 8 residues pruned to eliminate duplicates Z: 13 16.305 1.973 0.820 0.805 1.000 0.583 CB 1.005 10 residues pruned to eliminate duplicates Z: 13 21.682 2.037 0.735 0.813 1.000 0.417 CB 1.349 12 residues pruned to eliminate duplicates Z: 14 16.257 1.889 0.561 0.803 1.000 0.538 CB 1.173 14 residues pruned to eliminate duplicates Z: 11 8.530 2.055 0.330 0.293 0.800 0.400 CB 1.556 18 residues pruned to eliminate duplicates Z: 15 21.507 2.048 0.699 0.729 0.929 0.714 CB 1.447 15 residues pruned to eliminate duplicates Z: 9 18.378 2.122 0.911 0.711 0.875 0.750 CB 1.512 9 residues pruned to eliminate duplicates Z: 10 10.849 1.941 0.642 0.515 0.778 0.556 CB 1.438 10 residues pruned to eliminate duplicates Z: 20 8.846 1.870 0.703 0.320 0.684 0.316 CB 1.136 20 residues pruned to eliminate duplicates Z: 13 11.384 1.932 0.592 0.451 0.917 0.583 CB 1.226 13 residues pruned to eliminate duplicates Z: 13 10.839 1.858 0.584 0.478 0.917 0.500 CB 1.185 13 residues pruned to eliminate duplicates Z: 15 10.818 1.932 0.546 0.370 0.857 0.500 CB 1.299 15 residues pruned to eliminate duplicates Z: 15 9.567 1.953 0.603 0.414 0.714 0.571 CB 1.252 15 residues pruned to eliminate duplicates Z: 17 7.962 1.849 0.472 0.329 0.750 0.438 CB 1.177 17 residues pruned to eliminate duplicates Z: 11 11.851 2.061 0.657 0.526 0.800 0.600 CB 1.337 11 residues pruned to eliminate duplicates Z: 9 6.633 1.873 0.424 0.463 0.875 0.250 CB 1.043 Z: 8 2.510 1.536 0.389 0.221 0.714 0.429 CB 0.864 6 residues pruned to eliminate duplicates Z: 9 7.631 1.897 0.466 0.792 0.875 0.750 CB 0.858 15 residues pruned to eliminate duplicates Z: 10 10.860 1.914 0.640 0.822 0.889 0.889 CB 0.981 11 residues pruned to eliminate duplicates Z: 6 2.550 1.605 0.276 0.540 0.600 0.400 CB 0.892 5 residues pruned to eliminate duplicates Z: 10 7.202 1.578 0.653 0.718 1.000 0.556 CB 0.755 10 residues pruned to eliminate duplicates Z: 23 13.909 1.852 0.703 0.513 0.773 0.455 CB 1.202 32 residues pruned to eliminate duplicates Z: 11 8.187 1.763 0.633 0.741 0.800 0.600 CB 0.905 11 residues pruned to eliminate duplicates Z: 12 9.987 1.863 0.438 0.594 0.818 0.545 CB 1.257 11 residues pruned to eliminate duplicates Z: 6 5.033 1.924 0.034 0.763 0.800 0.600 CB 1.119 6 residues pruned to eliminate duplicates Z: 12 8.715 1.715 0.710 0.737 0.818 0.636 CB 0.885 10 residues pruned to eliminate duplicates Z: 7 4.642 1.963 0.584 0.847 1.000 0.500 CB 0.452 7 residues pruned to eliminate duplicates 143 residues left after pruning, divided into chains as follows: A: 8 B: 9 C: 6 D: 13 E: 6 F: 11 G: 9 H: 13 I: 21 J: 22 K: 25 CC for partial structure against native data = 16.72 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.619, Connect. = 0.741 for dens.mod. cycle 1 = 0.300, Contrast = 0.707, Connect. = 0.756 for dens.mod. cycle 2 = 0.300, Contrast = 0.750, Connect. = 0.777 for dens.mod. cycle 3 = 0.300, Contrast = 0.739, Connect. = 0.780 for dens.mod. cycle 4 = 0.300, Contrast = 0.730, Connect. = 0.782 for dens.mod. cycle 5 = 0.300, Contrast = 0.721, Connect. = 0.785 for dens.mod. cycle 6 = 0.300, Contrast = 0.715, Connect. = 0.787 for dens.mod. cycle 7 = 0.300, Contrast = 0.709, Connect. = 0.788 for dens.mod. cycle 8 = 0.300, Contrast = 0.704, Connect. = 0.790 for dens.mod. cycle 9 = 0.300, Contrast = 0.701, Connect. = 0.790 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1131 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 273 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 17.384 2.164 0.175 0.852 1.000 0.556 CB 1.687 B: 10 21.281 2.103 0.544 0.882 0.889 0.778 CB 1.778 10 residues pruned to eliminate duplicates C: 11 19.051 2.147 0.293 0.834 1.000 0.700 CB 1.628 11 residues pruned to eliminate duplicates D: 10 22.876 2.121 0.883 0.876 1.000 0.667 CB 1.388 9 residues pruned to eliminate duplicates E: 10 20.539 2.260 0.358 0.711 1.000 0.556 CB 1.843 F: 9 8.940 2.110 0.276 0.646 0.625 0.500 CB 1.639 9 residues pruned to eliminate duplicates G: 8 15.048 2.153 0.418 0.787 1.000 0.714 CB 1.448 H: 7 14.924 2.110 0.816 0.817 1.000 1.000 CB 1.208 6 residues pruned to eliminate duplicates I: 9 11.874 1.970 0.360 0.894 1.000 0.875 CB 1.124 J: 8 9.840 2.026 0.379 0.786 0.714 0.429 CB 1.450 K: 9 11.844 1.936 0.383 0.861 0.875 0.750 CB 1.313 8 residues pruned to eliminate duplicates L: 14 16.283 1.785 0.724 0.771 0.846 0.615 N 1.364 12 residues pruned to eliminate duplicates M: 10 8.784 1.914 0.022 0.754 1.000 0.889 CB 1.193 10 residues pruned to eliminate duplicates N: 7 10.578 2.167 -0.003 0.865 1.000 1.000 CB 1.464 7 residues pruned to eliminate duplicates O: 8 9.561 1.957 0.465 0.715 0.857 0.571 CB 1.210 8 residues pruned to eliminate duplicates P: 9 12.704 1.759 0.520 0.697 1.000 0.500 N 1.403 Q: 9 9.599 2.121 0.119 0.805 0.875 0.500 CB 1.252 9 residues pruned to eliminate duplicates R: 10 23.974 2.247 0.525 0.778 1.000 0.889 CB 1.826 10 residues pruned to eliminate duplicates S: 10 19.729 2.129 0.575 0.840 1.000 0.889 CB 1.464 10 residues pruned to eliminate duplicates T: 7 4.994 1.999 0.441 0.308 0.667 0.667 CB 1.315 U: 7 9.796 2.204 0.352 0.786 1.000 0.500 CB 1.044 V: 7 4.347 1.808 0.505 0.463 0.667 0.500 CB 1.017 W: 9 5.143 1.889 0.382 0.291 0.750 0.500 CB 1.173 7 residues pruned to eliminate duplicates X: 11 19.762 2.254 0.659 0.719 0.800 0.500 CB 1.714 10 residues pruned to eliminate duplicates Y: 9 19.261 2.071 0.855 0.815 0.875 0.625 CB 1.541 9 residues pruned to eliminate duplicates Z: 9 7.686 2.212 0.120 0.834 1.000 0.625 CB 0.822 9 residues pruned to eliminate duplicates Z: 9 16.526 1.915 0.734 0.677 0.875 0.500 N 1.709 9 residues pruned to eliminate duplicates Z: 7 10.095 1.937 0.331 0.710 1.000 0.833 N 1.321 7 residues pruned to eliminate duplicates Z: 9 18.064 2.085 0.699 0.859 0.875 0.625 CB 1.517 9 residues pruned to eliminate duplicates Z: 8 6.314 1.993 0.069 0.433 0.714 0.714 N 1.682 8 residues pruned to eliminate duplicates Z: 10 5.385 1.947 0.211 0.765 1.000 0.889 CB 0.601 Z: 13 3.546 1.721 0.665 0.331 0.750 0.583 CB 0.574 Z: 9 5.718 1.847 0.539 0.867 0.625 0.375 CB 0.833 9 residues pruned to eliminate duplicates Z: 9 9.788 1.735 0.623 0.890 1.000 0.875 CB 0.884 9 residues pruned to eliminate duplicates Z: 11 11.873 2.015 0.819 0.601 0.600 0.500 CB 1.551 11 residues pruned to eliminate duplicates Z: 7 7.754 1.814 0.515 0.719 0.833 0.333 CB 1.134 Z: 7 6.509 1.839 0.445 0.639 1.000 0.333 CB 0.878 Z: 8 7.117 1.780 0.812 0.383 0.571 0.286 O 1.652 Z: 10 11.454 2.052 0.371 0.618 0.778 0.667 CB 1.561 10 residues pruned to eliminate duplicates Z: 8 3.574 1.627 0.194 0.405 0.857 0.429 CB 0.897 Z: 6 7.867 1.810 0.628 0.761 1.000 0.600 CB 0.947 7 residues pruned to eliminate duplicates Z: 10 7.071 1.695 0.709 0.585 0.556 0.444 CB 1.350 8 residues pruned to eliminate duplicates Z: 10 16.346 2.033 0.583 0.767 0.889 0.333 CB 1.503 10 residues pruned to eliminate duplicates Z: 8 9.996 2.116 0.263 0.794 1.000 0.714 CB 1.092 7 residues pruned to eliminate duplicates Z: 8 5.567 1.798 0.557 0.345 0.857 0.429 CB 1.038 8 residues pruned to eliminate duplicates 6 1.928 1.747 -0.088 0.235 0.800 0.800 CB 0.921 ? Z: 12 3.198 1.618 0.576 0.177 0.636 0.364 N 0.878 Z: 12 13.732 1.830 0.869 0.599 0.818 0.364 N 1.345 12 residues pruned to eliminate duplicates Z: 6 3.597 1.643 0.474 0.535 0.600 0.600 CB 1.070 Z: 7 4.083 1.884 0.136 0.318 0.833 0.667 CB 1.142 7 residues pruned to eliminate duplicates Z: 14 17.074 2.132 0.468 0.570 0.923 0.538 CB 1.532 14 residues pruned to eliminate duplicates Z: 8 7.153 1.759 0.493 0.606 0.857 0.714 CB 1.085 8 residues pruned to eliminate duplicates Z: 9 5.883 1.604 0.234 0.854 1.000 0.625 CB 0.776 9 residues pruned to eliminate duplicates Z: 10 5.057 1.740 -0.086 0.822 1.000 0.889 CB 0.802 Z: 9 8.917 1.993 0.435 0.599 0.875 0.750 CB 1.146 9 residues pruned to eliminate duplicates Z: 7 6.367 1.999 0.217 0.858 1.000 0.833 CB 0.787 Z: 9 10.023 2.039 0.345 0.687 0.875 0.500 CB 1.245 9 residues pruned to eliminate duplicates Z: 6 2.867 1.525 -0.126 0.458 0.800 0.600 O 1.256 Z: 7 9.907 1.742 0.788 0.722 0.833 0.833 CB 1.275 7 residues pruned to eliminate duplicates Z: 17 6.805 1.845 0.310 0.288 0.812 0.438 CB 1.100 15 residues pruned to eliminate duplicates Z: 9 3.997 1.671 0.469 0.264 0.625 0.625 O 1.206 Z: 6 4.308 1.739 0.363 0.801 0.800 0.600 CB 0.781 Z: 8 9.462 1.751 0.583 0.734 0.857 0.714 N 1.221 8 residues pruned to eliminate duplicates Z: 7 8.252 1.856 1.062 0.909 1.000 1.000 CB 0.625 5 residues pruned to eliminate duplicates Z: 7 4.702 2.141 -0.066 0.385 1.000 0.833 CB 1.085 7 residues pruned to eliminate duplicates Z: 6 2.029 1.429 0.095 0.400 0.800 0.600 CB 0.805 Z: 7 3.040 1.242 0.405 0.521 0.833 0.667 CA 0.836 6 1.735 1.273 0.346 0.341 0.600 0.400 N 0.897 ? Z: 13 5.027 1.536 0.356 0.368 0.750 0.250 N 1.070 6 residues pruned to eliminate duplicates Z: 9 6.168 1.723 0.405 0.374 0.875 0.625 CB 1.179 17 residues pruned to eliminate duplicates Z: 8 9.690 1.734 0.607 0.769 0.857 0.571 N 1.209 8 residues pruned to eliminate duplicates Z: 7 5.936 2.036 0.411 0.858 1.000 0.500 CB 0.621 7 residues pruned to eliminate duplicates Z: 11 10.972 1.824 0.424 0.923 1.000 1.000 CB 0.939 17 residues pruned to eliminate duplicates Z: 10 14.505 2.069 0.130 0.837 1.000 0.889 CB 1.547 10 residues pruned to eliminate duplicates Z: 6 3.866 1.145 0.664 0.619 1.000 0.600 N 0.811 Z: 6 5.856 1.650 0.694 0.772 1.000 0.600 CB 0.737 Z: 6 7.544 2.174 0.588 0.559 1.000 0.800 CB 0.923 6 residues pruned to eliminate duplicates Z: 6 5.518 1.727 0.493 0.614 0.800 0.600 C 1.074 Z: 12 10.037 1.923 0.021 0.675 0.818 0.455 CB 1.603 12 residues pruned to eliminate duplicates Z: 6 2.059 1.245 0.446 0.263 0.800 0.200 CB 0.838 Z: 6 2.727 1.276 -0.040 0.781 1.000 0.400 N 0.777 Z: 7 4.534 1.720 0.312 0.727 1.000 0.667 CB 0.668 7 residues pruned to eliminate duplicates Z: 6 3.894 1.351 0.269 0.458 1.000 0.600 CB 1.060 Z: 7 4.181 1.543 0.348 0.352 0.833 0.333 O 1.156 Z: 9 2.324 1.368 0.447 0.249 0.750 0.375 N 0.739 Z: 12 2.811 1.613 0.339 0.282 0.636 0.455 CB 0.788 12 residues pruned to eliminate duplicates Z: 9 4.322 1.518 0.563 0.229 0.750 0.375 N 1.179 Z: 7 6.302 1.905 0.343 0.531 0.667 0.333 N 1.463 6 1.901 1.327 -0.065 0.345 0.800 0.400 N 1.013 ? Z: 9 3.146 1.290 0.138 0.364 0.875 0.500 N 1.002 Using tripeptides from previous cycle as seeds Z: 6 2.705 1.406 0.466 0.324 0.800 0.400 CB 0.891 Z: 6 3.327 1.365 0.270 0.513 1.000 0.200 CB 0.847 Z: 6 4.853 1.480 0.109 0.583 1.000 0.600 O 1.221 Z: 9 8.066 1.883 0.412 0.743 0.750 0.500 CB 1.151 9 residues pruned to eliminate duplicates Z: 9 9.062 1.926 0.359 0.390 1.000 0.500 CB 1.375 9 residues pruned to eliminate duplicates Z: 9 8.678 1.896 0.526 0.703 0.750 0.625 CB 1.175 7 residues pruned to eliminate duplicates Z: 6 8.273 2.044 0.632 0.758 0.600 0.600 N 1.469 6 residues pruned to eliminate duplicates Z: 8 10.227 2.047 0.672 0.525 0.714 0.286 N 1.543 8 residues pruned to eliminate duplicates Z: 11 10.457 1.858 0.282 0.659 1.000 0.400 CB 1.199 12 residues pruned to eliminate duplicates Z: 10 14.322 1.901 0.762 0.844 1.000 0.778 CB 1.061 10 residues pruned to eliminate duplicates Z: 10 8.954 1.900 0.257 0.776 1.000 0.556 CB 0.980 10 residues pruned to eliminate duplicates Z: 11 9.977 1.822 0.681 0.664 0.900 0.700 CB 0.983 11 residues pruned to eliminate duplicates Z: 8 5.829 1.804 0.567 0.791 0.571 0.571 CB 1.056 8 residues pruned to eliminate duplicates Z: 9 3.664 1.771 0.368 0.229 0.750 0.250 CB 0.978 9 residues pruned to eliminate duplicates Z: 10 18.224 2.252 0.185 0.732 1.000 0.444 CA 1.847 10 residues pruned to eliminate duplicates Z: 11 20.384 2.168 0.450 0.709 1.000 0.500 CB 1.696 11 residues pruned to eliminate duplicates Z: 13 11.323 2.014 0.302 0.578 0.750 0.583 CB 1.541 13 residues pruned to eliminate duplicates Z: 11 13.160 2.090 0.242 0.760 0.800 0.500 N 1.591 11 residues pruned to eliminate duplicates Z: 9 7.558 2.034 0.457 0.419 0.875 0.500 CB 1.122 9 residues pruned to eliminate duplicates Z: 8 11.157 2.114 0.717 0.477 0.857 0.571 CB 1.387 8 residues pruned to eliminate duplicates Z: 9 11.879 2.105 0.941 0.592 0.875 0.375 CB 1.076 9 residues pruned to eliminate duplicates Z: 6 18.862 2.239 1.081 0.793 0.800 0.800 CA 1.751 7 residues pruned to eliminate duplicates Z: 11 22.490 2.088 0.639 0.862 1.000 0.700 CB 1.526 11 residues pruned to eliminate duplicates Z: 9 3.213 1.578 0.176 0.428 0.625 0.500 N 1.056 Z: 6 5.774 1.725 0.327 0.600 0.800 0.400 CB 1.282 7 residues pruned to eliminate duplicates Z: 8 5.621 1.737 0.053 0.511 0.857 0.429 N 1.340 17 residues pruned to eliminate duplicates Z: 6 2.748 1.540 0.025 0.615 0.600 0.400 N 1.163 Z: 7 5.529 1.588 0.080 0.629 1.000 0.500 N 1.166 6 residues pruned to eliminate duplicates Z: 8 7.612 1.842 0.288 0.662 1.000 0.857 N 1.044 8 residues pruned to eliminate duplicates Z: 6 9.789 2.004 0.608 0.801 1.000 0.800 N 1.044 6 residues pruned to eliminate duplicates Z: 7 10.854 1.987 0.803 0.637 0.833 0.500 N 1.306 7 residues pruned to eliminate duplicates Z: 9 7.809 1.666 0.589 0.460 1.000 0.750 CB 1.086 9 residues pruned to eliminate duplicates 6 1.497 1.659 0.100 0.142 0.600 0.200 CB 0.953 ? Z: 10 8.615 1.817 0.461 0.463 0.889 0.444 CB 1.263 10 residues pruned to eliminate duplicates 7 1.984 1.516 0.502 0.273 0.833 0.333 CB 0.552 ? Z: 10 5.921 1.775 0.578 0.376 0.667 0.333 N 1.208 10 residues pruned to eliminate duplicates Z: 6 2.181 1.289 0.580 0.426 0.800 0.400 CB 0.646 2 residues pruned to eliminate duplicates Z: 12 17.502 2.079 0.653 0.685 0.818 0.364 N 1.584 12 residues pruned to eliminate duplicates Z: 6 6.131 2.168 0.233 0.484 0.600 0.200 N 1.738 6 residues pruned to eliminate duplicates Z: 15 16.016 2.261 0.615 0.521 0.857 0.429 CB 1.339 15 residues pruned to eliminate duplicates Z: 15 15.638 2.266 0.567 0.508 0.857 0.500 CB 1.363 15 residues pruned to eliminate duplicates Z: 16 13.156 2.157 0.540 0.467 0.800 0.467 CB 1.322 16 residues pruned to eliminate duplicates Z: 16 15.424 2.173 0.557 0.516 0.800 0.467 CB 1.448 16 residues pruned to eliminate duplicates Z: 11 10.783 2.238 0.695 0.371 0.900 0.400 CB 1.146 21 residues pruned to eliminate duplicates Z: 12 20.971 1.979 0.805 0.730 0.909 0.182 N 1.584 12 residues pruned to eliminate duplicates Z: 16 15.005 2.189 0.608 0.480 0.933 0.467 CB 1.203 16 residues pruned to eliminate duplicates Z: 20 14.794 2.156 0.688 0.412 0.842 0.474 CB 1.215 16 residues pruned to eliminate duplicates 6 1.747 1.643 1.331 0.362 0.600 0.600 CB 0.395 ? Z: 9 14.527 2.041 0.420 0.728 1.000 0.125 CB 1.443 9 residues pruned to eliminate duplicates Z: 7 15.669 2.121 0.460 0.853 1.000 0.500 N 1.527 7 residues pruned to eliminate duplicates Z: 9 11.865 2.078 0.724 0.673 0.875 0.250 CB 1.141 9 residues pruned to eliminate duplicates Z: 10 13.014 1.939 0.790 0.666 0.778 0.444 CB 1.379 10 residues pruned to eliminate duplicates Z: 15 13.740 1.935 0.666 0.544 0.786 0.286 N 1.389 9 residues pruned to eliminate duplicates Z: 13 12.512 1.931 0.784 0.559 0.833 0.417 CB 1.188 13 residues pruned to eliminate duplicates Z: 15 14.793 1.871 0.948 0.705 0.857 0.500 CB 1.051 15 residues pruned to eliminate duplicates Z: 15 15.034 1.758 0.923 0.728 0.857 0.571 CB 1.129 14 residues pruned to eliminate duplicates Z: 6 7.627 1.580 0.492 0.813 1.000 0.600 N 1.103 6 residues pruned to eliminate duplicates Z: 11 7.387 1.815 0.423 0.499 0.800 0.400 CB 1.132 14 residues pruned to eliminate duplicates Z: 10 4.177 1.791 0.355 0.347 0.667 0.222 CB 1.016 10 residues pruned to eliminate duplicates Z: 7 6.342 1.843 0.596 0.541 0.667 0.167 CB 1.268 7 residues pruned to eliminate duplicates Z: 9 6.010 1.875 0.636 0.444 0.625 0.250 CB 1.174 9 residues pruned to eliminate duplicates Z: 7 10.194 2.041 0.498 0.656 0.833 0.833 CB 1.413 7 residues pruned to eliminate duplicates Z: 6 6.438 1.913 0.322 0.455 1.000 0.200 CB 1.193 6 residues pruned to eliminate duplicates Z: 10 9.133 1.913 0.015 0.652 1.000 0.556 N 1.362 9 residues pruned to eliminate duplicates Z: 6 8.539 1.931 0.469 0.813 1.000 0.800 CB 1.026 6 residues pruned to eliminate duplicates Z: 19 6.932 1.634 0.432 0.353 0.889 0.444 CB 0.922 18 residues pruned to eliminate duplicates Z: 9 2.669 1.619 0.495 0.352 0.375 0.250 CB 1.220 Z: 11 8.579 1.940 0.375 0.601 0.600 0.600 CB 1.540 36 residues pruned to eliminate duplicates Z: 9 12.274 1.846 0.438 0.753 0.875 0.250 O 1.491 11 residues pruned to eliminate duplicates Z: 12 16.645 1.815 0.729 0.822 0.909 0.818 CB 1.331 13 residues pruned to eliminate duplicates Z: 13 15.208 1.790 0.552 0.827 0.833 0.750 CB 1.429 12 residues pruned to eliminate duplicates Z: 7 6.081 1.772 0.016 0.863 1.000 0.833 O 1.012 7 residues pruned to eliminate duplicates Z: 10 7.456 1.926 0.358 0.404 0.667 0.333 CB 1.577 11 residues pruned to eliminate duplicates Z: 10 11.789 1.493 0.802 0.828 0.889 0.667 CB 1.237 9 residues pruned to eliminate duplicates Z: 10 9.263 1.973 0.590 0.696 0.667 0.556 CB 1.234 10 residues pruned to eliminate duplicates 126 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 10 E: 10 F: 12 G: 13 H: 20 I: 19 J: 11 K: 13 CC for partial structure against native data = 16.09 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.622, Connect. = 0.739 for dens.mod. cycle 1 = 0.300, Contrast = 0.714, Connect. = 0.757 for dens.mod. cycle 2 = 0.300, Contrast = 0.758, Connect. = 0.778 for dens.mod. cycle 3 = 0.300, Contrast = 0.745, Connect. = 0.782 for dens.mod. cycle 4 = 0.300, Contrast = 0.735, Connect. = 0.785 for dens.mod. cycle 5 = 0.300, Contrast = 0.727, Connect. = 0.787 for dens.mod. cycle 6 = 0.300, Contrast = 0.720, Connect. = 0.789 for dens.mod. cycle 7 = 0.300, Contrast = 0.715, Connect. = 0.791 for dens.mod. cycle 8 = 0.300, Contrast = 0.710, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.706, Connect. = 0.793 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1103 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 280 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 23.496 2.284 0.610 0.828 0.900 0.600 CB 1.690 B: 9 32.194 2.491 0.587 0.883 1.000 0.625 CB 2.081 11 residues pruned to eliminate duplicates C: 9 8.624 2.177 0.178 0.894 1.000 1.000 CB 0.853 D: 7 14.358 2.279 0.481 0.692 0.833 0.500 CA 1.749 7 residues pruned to eliminate duplicates E: 9 20.022 2.330 0.515 0.869 0.875 0.750 N 1.674 9 residues pruned to eliminate duplicates F: 11 18.415 2.187 0.359 0.791 1.000 0.700 CB 1.518 9 residues pruned to eliminate duplicates G: 10 26.224 2.350 0.571 0.740 1.000 0.556 CB 1.910 H: 10 25.573 2.350 0.477 0.732 1.000 0.778 CB 1.993 10 residues pruned to eliminate duplicates I: 10 24.843 2.359 0.598 0.784 0.889 0.889 N 1.924 10 residues pruned to eliminate duplicates J: 8 13.647 2.013 1.080 0.842 0.857 0.714 N 1.071 8 residues pruned to eliminate duplicates K: 7 8.594 1.967 0.383 0.778 0.833 0.667 CB 1.211 L: 9 9.064 1.911 0.659 0.760 0.875 0.750 CB 0.917 M: 8 12.661 2.058 0.286 0.809 1.000 0.571 CB 1.382 8 residues pruned to eliminate duplicates N: 9 13.251 1.949 0.750 0.756 1.000 0.375 CB 1.093 9 residues pruned to eliminate duplicates O: 10 21.358 2.353 0.620 0.798 0.889 0.444 CB 1.619 10 residues pruned to eliminate duplicates P: 12 13.428 1.837 0.370 0.810 1.000 0.818 CB 1.228 8 residues pruned to eliminate duplicates Q: 10 16.714 2.328 0.096 0.858 0.889 0.556 N 1.810 10 residues pruned to eliminate duplicates R: 11 15.888 1.933 0.320 0.729 1.000 0.800 CB 1.602 11 residues pruned to eliminate duplicates S: 6 10.351 2.346 0.715 0.744 1.000 0.600 CB 0.925 9 residues pruned to eliminate duplicates T: 11 18.385 2.107 0.561 0.646 0.900 0.400 CB 1.713 11 residues pruned to eliminate duplicates U: 11 25.882 2.285 0.524 0.879 1.000 0.500 CB 1.705 11 residues pruned to eliminate duplicates V: 11 10.182 1.777 0.519 0.798 1.000 0.900 CB 0.919 11 residues pruned to eliminate duplicates W: 11 20.775 2.300 0.171 0.861 1.000 0.700 CB 1.793 11 residues pruned to eliminate duplicates X: 7 9.163 1.647 0.523 0.719 1.000 0.500 N 1.224 Y: 10 10.512 1.898 0.288 0.755 1.000 0.556 CB 1.142 10 residues pruned to eliminate duplicates Z: 10 9.192 1.922 0.617 0.901 1.000 1.000 CB 0.704 Z: 10 4.206 2.015 0.035 0.731 0.889 0.667 CB 0.614 Z: 9 11.933 1.783 0.722 0.837 0.875 0.750 CB 1.174 Z: 11 8.457 1.987 0.256 0.833 1.000 0.800 CB 0.804 9 residues pruned to eliminate duplicates Z: 9 4.470 1.729 0.480 0.296 0.625 0.625 CB 1.242 Z: 8 7.170 1.703 0.930 0.658 0.857 0.571 CB 0.830 8 residues pruned to eliminate duplicates 8 1.767 1.434 0.031 0.282 0.571 0.429 N 1.011 ? Z: 8 4.262 1.911 0.152 0.594 0.857 0.571 CB 0.780 Z: 9 7.158 2.206 0.238 0.776 0.875 0.750 CB 0.830 10 residues pruned to eliminate duplicates Z: 6 2.291 1.528 0.163 0.399 0.600 0.400 CB 1.069 Z: 8 6.117 1.867 0.393 0.604 0.714 0.429 CB 1.128 8 residues pruned to eliminate duplicates Z: 14 6.374 1.702 0.357 0.297 0.846 0.308 CB 1.135 Z: 8 11.104 1.839 0.884 0.812 0.857 0.714 CB 1.077 Z: 9 14.637 1.915 0.720 0.861 1.000 1.000 CB 1.155 9 residues pruned to eliminate duplicates Z: 7 8.180 1.999 0.794 0.661 0.667 0.500 CB 1.202 Z: 7 3.729 1.675 0.049 0.329 0.833 0.333 CB 1.254 Z: 10 14.735 2.009 0.382 0.843 1.000 1.000 CB 1.317 10 residues pruned to eliminate duplicates Z: 8 4.513 2.223 -0.011 0.461 0.857 0.429 CB 0.942 8 residues pruned to eliminate duplicates Z: 8 6.007 1.937 0.585 0.461 0.714 0.571 CB 1.077 8 residues pruned to eliminate duplicates Z: 8 4.550 2.064 0.012 0.838 0.857 0.857 CB 0.717 8 residues pruned to eliminate duplicates Z: 7 2.950 1.087 0.481 0.488 1.000 0.167 N 0.757 Z: 7 4.107 1.687 0.752 0.248 0.667 0.333 N 1.137 8 1.867 1.508 0.244 0.534 0.714 0.429 CB 0.509 ? Z: 8 3.275 1.572 0.184 0.476 0.857 0.429 CB 0.796 Z: 11 10.391 1.975 0.333 0.770 0.800 0.600 CB 1.228 11 residues pruned to eliminate duplicates Z: 9 8.466 1.833 -0.038 0.634 1.000 0.875 CB 1.497 6 residues pruned to eliminate duplicates Z: 6 4.364 1.982 -0.048 0.550 0.800 0.800 CB 1.232 6 residues pruned to eliminate duplicates Z: 9 10.055 1.867 0.590 0.884 0.875 0.750 CB 0.989 9 residues pruned to eliminate duplicates Z: 6 4.044 1.813 0.030 0.341 1.000 0.600 N 1.151 Z: 7 8.628 1.954 0.531 0.789 1.000 0.500 CB 0.913 Z: 10 5.318 1.814 0.224 0.382 0.778 0.333 CB 1.165 10 residues pruned to eliminate duplicates Z: 11 3.799 1.685 0.128 0.417 0.900 0.400 CB 0.766 Z: 6 2.523 1.521 0.412 0.652 1.000 0.600 CB 0.456 Z: 6 3.102 1.417 0.308 0.296 0.800 0.600 CB 1.175 Z: 9 7.281 2.103 0.285 0.773 0.875 0.625 CB 0.855 9 residues pruned to eliminate duplicates Z: 8 6.199 1.885 -0.089 0.741 1.000 0.714 CB 1.099 7 residues pruned to eliminate duplicates Z: 7 7.576 1.949 0.081 0.554 1.000 0.833 N 1.393 7 residues pruned to eliminate duplicates Z: 10 3.623 1.547 0.375 0.320 0.667 0.444 CB 1.038 7 residues pruned to eliminate duplicates Z: 9 10.398 1.904 0.418 0.769 0.875 0.625 CB 1.227 9 residues pruned to eliminate duplicates 6 1.164 1.405 0.484 0.526 0.800 0.600 CB 0.304 ? Z: 6 11.769 1.729 1.050 0.760 1.000 0.400 CB 1.178 6 residues pruned to eliminate duplicates Z: 8 2.498 1.891 0.106 0.478 0.429 0.429 CB 1.077 Z: 8 5.454 1.806 0.289 0.435 0.857 0.429 CB 1.105 8 residues pruned to eliminate duplicates Z: 9 9.259 1.814 0.377 0.691 0.875 0.750 CB 1.258 9 residues pruned to eliminate duplicates Z: 14 4.453 1.353 0.387 0.235 0.846 0.231 CB 1.058 Z: 8 2.224 1.410 0.173 0.339 0.714 0.571 CB 0.848 Z: 9 7.485 1.651 0.496 0.656 0.875 0.375 CB 1.059 Z: 10 4.412 1.774 0.306 0.167 0.778 0.222 O 1.223 Z: 7 3.873 1.448 0.801 0.250 0.667 0.500 CA 1.213 Z: 9 13.748 1.811 0.595 0.786 1.000 0.750 N 1.308 13 residues pruned to eliminate duplicates Z: 6 4.559 1.630 0.301 0.814 0.800 0.600 CB 0.915 Z: 9 4.066 1.518 0.528 0.282 0.625 0.500 N 1.269 Z: 13 11.301 2.123 0.462 0.494 0.917 0.583 CB 1.154 8 residues pruned to eliminate duplicates Z: 6 3.682 1.273 0.706 0.456 0.800 0.400 N 0.992 Z: 9 16.102 1.883 1.000 0.643 0.875 0.750 CB 1.511 9 residues pruned to eliminate duplicates Z: 9 3.625 1.411 0.421 0.322 0.750 0.500 CB 1.037 Z: 6 3.386 1.621 -0.197 0.637 1.000 0.800 CB 1.023 Z: 6 4.640 1.501 0.445 0.484 0.800 0.400 CB 1.216 Z: 7 4.132 1.820 0.406 0.279 0.667 0.333 N 1.270 Z: 7 7.829 1.303 0.718 0.867 1.000 0.500 C 1.045 Z: 6 3.413 1.547 0.316 0.291 1.000 0.400 CB 0.948 Z: 8 2.613 1.668 0.077 0.233 0.714 0.714 N 1.050 8 residues pruned to eliminate duplicates Z: 7 4.730 1.518 0.242 0.762 0.833 0.667 O 0.974 Z: 14 3.754 1.366 0.456 0.330 0.846 0.385 CB 0.745 Z: 8 4.480 1.786 0.504 0.446 0.857 0.429 CB 0.777 Z: 10 3.914 1.536 0.468 0.189 0.667 0.444 O 1.261 10 residues pruned to eliminate duplicates Z: 9 22.970 2.404 0.331 0.870 1.000 0.875 CB 1.853 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 9.403 1.930 0.297 0.772 0.900 0.700 CB 1.037 11 residues pruned to eliminate duplicates Z: 7 12.225 2.099 0.733 0.665 0.833 0.833 CB 1.413 6 residues pruned to eliminate duplicates Z: 10 11.626 2.086 0.251 0.773 1.000 0.778 CB 1.166 11 residues pruned to eliminate duplicates Z: 11 8.508 1.943 0.170 0.732 0.900 0.700 CB 1.067 11 residues pruned to eliminate duplicates Z: 10 11.562 2.013 0.406 0.582 0.889 0.556 CB 1.415 10 residues pruned to eliminate duplicates Z: 10 12.885 2.092 0.538 0.705 0.889 0.556 CB 1.246 10 residues pruned to eliminate duplicates Z: 11 14.198 1.988 0.524 0.729 0.900 0.600 CB 1.339 11 residues pruned to eliminate duplicates Z: 6 3.347 1.717 0.471 0.423 1.000 0.400 CB 0.642 6 residues pruned to eliminate duplicates Z: 12 17.109 2.099 0.525 0.622 1.000 0.818 CB 1.436 12 residues pruned to eliminate duplicates Z: 10 15.921 2.214 0.183 0.756 1.000 0.778 CB 1.612 10 residues pruned to eliminate duplicates Z: 11 15.490 2.247 0.229 0.613 1.000 0.700 CB 1.594 11 residues pruned to eliminate duplicates Z: 11 24.205 2.290 0.536 0.711 1.000 0.500 CB 1.797 11 residues pruned to eliminate duplicates Z: 9 21.069 2.386 0.512 0.820 0.875 0.625 CB 1.788 9 residues pruned to eliminate duplicates Z: 8 15.568 2.192 1.282 0.592 0.857 0.429 CB 1.257 8 residues pruned to eliminate duplicates Z: 11 26.346 2.302 0.548 0.879 1.000 0.800 CB 1.694 11 residues pruned to eliminate duplicates Z: 11 23.945 2.305 0.556 0.809 0.900 0.700 CB 1.792 11 residues pruned to eliminate duplicates Z: 7 5.116 1.392 1.036 0.604 0.833 0.333 N 0.801 7 1.876 1.404 0.584 0.374 0.500 0.167 N 0.788 ? Z: 10 11.238 1.754 0.350 0.672 1.000 0.556 CB 1.350 10 residues pruned to eliminate duplicates Z: 8 8.592 1.862 0.269 0.664 1.000 0.571 CB 1.181 8 residues pruned to eliminate duplicates Z: 12 9.935 1.820 0.347 0.584 0.909 0.727 N 1.239 17 residues pruned to eliminate duplicates Z: 10 11.618 1.722 0.448 0.746 1.000 0.889 N 1.246 10 residues pruned to eliminate duplicates Z: 10 12.398 1.872 0.657 0.537 1.000 0.667 N 1.285 10 residues pruned to eliminate duplicates Z: 12 8.466 1.787 0.282 0.442 0.909 0.455 CB 1.301 12 residues pruned to eliminate duplicates Z: 7 3.979 1.772 0.022 0.250 1.000 0.167 CB 1.196 Z: 11 26.607 2.342 0.687 0.748 0.900 0.400 CB 1.896 15 residues pruned to eliminate duplicates Z: 11 22.030 2.134 0.567 0.704 1.000 0.300 N 1.730 11 residues pruned to eliminate duplicates Z: 20 16.321 2.087 0.509 0.513 0.895 0.368 CB 1.311 21 residues pruned to eliminate duplicates Z: 13 20.698 1.915 0.707 0.770 0.917 0.500 N 1.570 13 residues pruned to eliminate duplicates Z: 19 15.539 2.111 0.609 0.428 0.889 0.444 CB 1.307 19 residues pruned to eliminate duplicates Z: 9 20.875 2.378 0.457 0.695 0.875 0.750 CB 2.036 9 residues pruned to eliminate duplicates Z: 16 17.830 2.205 0.486 0.518 0.933 0.600 CB 1.480 16 residues pruned to eliminate duplicates Z: 16 17.693 2.174 0.460 0.512 0.933 0.533 CB 1.524 16 residues pruned to eliminate duplicates Z: 15 19.504 2.297 0.489 0.545 1.000 0.500 CB 1.457 15 residues pruned to eliminate duplicates Z: 15 17.709 2.256 0.524 0.481 0.929 0.500 CB 1.511 15 residues pruned to eliminate duplicates Z: 14 17.223 2.283 0.414 0.455 0.923 0.615 CB 1.679 14 residues pruned to eliminate duplicates Z: 15 15.223 2.262 0.464 0.454 0.857 0.643 CB 1.503 15 residues pruned to eliminate duplicates Z: 16 13.894 2.181 0.243 0.500 0.867 0.600 CB 1.527 16 residues pruned to eliminate duplicates Z: 17 13.039 2.133 0.308 0.484 0.938 0.438 CB 1.268 17 residues pruned to eliminate duplicates Z: 15 7.990 1.955 0.285 0.364 0.857 0.429 CB 1.149 16 residues pruned to eliminate duplicates Z: 9 17.333 1.959 0.989 0.725 0.875 0.625 CB 1.467 9 residues pruned to eliminate duplicates Z: 8 6.748 1.688 0.633 0.591 0.571 0.429 N 1.484 8 residues pruned to eliminate duplicates Z: 8 7.441 1.944 0.584 0.825 0.714 0.143 N 0.965 8 residues pruned to eliminate duplicates Z: 10 7.958 1.939 0.615 0.609 0.778 0.333 CB 0.983 10 residues pruned to eliminate duplicates Z: 13 12.954 1.916 0.488 0.701 0.917 0.583 CB 1.191 10 residues pruned to eliminate duplicates Z: 13 10.903 1.906 0.567 0.622 0.833 0.417 CB 1.127 13 residues pruned to eliminate duplicates Z: 11 8.979 1.927 0.707 0.538 0.700 0.100 CB 1.188 11 residues pruned to eliminate duplicates Z: 15 14.965 1.872 0.813 0.669 0.929 0.429 CB 1.085 12 residues pruned to eliminate duplicates Z: 13 16.761 1.898 0.867 0.817 1.000 0.500 CB 1.037 14 residues pruned to eliminate duplicates Z: 15 17.048 1.870 0.708 0.706 0.929 0.500 CB 1.274 20 residues pruned to eliminate duplicates Z: 9 7.438 2.047 -0.056 0.772 1.000 0.625 CB 1.069 9 residues pruned to eliminate duplicates Z: 9 7.406 1.937 0.154 0.619 0.875 0.750 CB 1.197 15 residues pruned to eliminate duplicates Z: 7 4.227 1.883 0.452 0.457 0.667 0.167 CB 0.989 10 residues pruned to eliminate duplicates Z: 9 13.100 1.879 0.612 0.861 1.000 0.375 CB 1.124 9 residues pruned to eliminate duplicates Z: 11 12.794 1.798 0.692 0.889 1.000 0.900 CB 0.957 10 residues pruned to eliminate duplicates Z: 12 12.477 1.767 0.693 0.890 1.000 0.909 CB 0.905 11 residues pruned to eliminate duplicates Z: 10 15.108 1.896 0.827 0.870 1.000 0.889 CB 1.060 11 residues pruned to eliminate duplicates Z: 8 15.698 1.929 0.672 0.835 0.857 0.857 CB 1.608 7 residues pruned to eliminate duplicates Z: 11 12.417 1.836 0.456 0.807 0.800 0.500 CB 1.405 17 residues pruned to eliminate duplicates Z: 7 9.556 1.987 0.592 0.812 0.667 0.667 CB 1.410 9 residues pruned to eliminate duplicates Z: 10 11.505 1.696 0.454 0.781 1.000 0.667 CB 1.214 9 residues pruned to eliminate duplicates Z: 9 9.832 1.877 0.922 0.653 0.625 0.625 CB 1.336 9 residues pruned to eliminate duplicates Z: 11 7.775 1.804 0.536 0.586 0.800 0.600 CB 1.022 11 residues pruned to eliminate duplicates Z: 10 10.758 1.932 0.579 0.750 0.667 0.667 CB 1.410 10 residues pruned to eliminate duplicates Z: 11 9.656 1.973 0.620 0.577 0.700 0.400 CB 1.267 11 residues pruned to eliminate duplicates Z: 9 6.571 1.941 0.712 0.452 0.625 0.500 CB 1.176 9 residues pruned to eliminate duplicates Z: 10 11.285 2.041 0.888 0.602 0.667 0.556 CB 1.328 15 residues pruned to eliminate duplicates Z: 6 10.194 1.899 0.720 0.805 1.000 1.000 CB 1.070 6 residues pruned to eliminate duplicates 121 residues left after pruning, divided into chains as follows: A: 14 B: 6 C: 11 D: 11 E: 7 F: 13 G: 21 H: 16 I: 10 J: 12 CC for partial structure against native data = 15.27 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.632, Connect. = 0.734 for dens.mod. cycle 1 = 0.300, Contrast = 0.728, Connect. = 0.756 for dens.mod. cycle 2 = 0.300, Contrast = 0.769, Connect. = 0.778 for dens.mod. cycle 3 = 0.300, Contrast = 0.754, Connect. = 0.782 for dens.mod. cycle 4 = 0.300, Contrast = 0.742, Connect. = 0.784 for dens.mod. cycle 5 = 0.300, Contrast = 0.732, Connect. = 0.786 for dens.mod. cycle 6 = 0.300, Contrast = 0.724, Connect. = 0.789 for dens.mod. cycle 7 = 0.300, Contrast = 0.716, Connect. = 0.790 for dens.mod. cycle 8 = 0.300, Contrast = 0.710, Connect. = 0.791 for dens.mod. cycle 9 = 0.300, Contrast = 0.705, Connect. = 0.792 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1084 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 263 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 16.299 2.071 0.439 0.774 0.900 0.600 CB 1.508 B: 8 21.848 2.225 1.100 0.669 0.857 0.571 CB 1.764 8 residues pruned to eliminate duplicates C: 10 14.716 2.141 0.412 0.754 0.778 0.778 CB 1.664 10 residues pruned to eliminate duplicates D: 11 22.846 2.259 0.426 0.873 1.000 0.600 CB 1.634 11 residues pruned to eliminate duplicates E: 8 22.249 2.361 0.302 0.837 1.000 0.857 N 2.047 F: 6 9.697 2.156 0.552 0.858 1.000 1.000 CB 0.955 G: 9 25.390 2.437 0.495 0.730 1.000 0.750 N 2.003 8 residues pruned to eliminate duplicates H: 11 17.617 2.165 0.482 0.745 1.000 0.600 CB 1.395 I: 8 12.285 2.204 0.313 0.753 0.857 0.571 CB 1.494 8 residues pruned to eliminate duplicates J: 10 19.611 2.387 0.142 0.768 1.000 0.778 N 1.891 9 residues pruned to eliminate duplicates K: 12 11.868 2.064 0.304 0.811 1.000 0.636 CB 1.014 11 residues pruned to eliminate duplicates L: 12 15.591 2.083 0.231 0.747 1.000 0.455 CB 1.469 12 residues pruned to eliminate duplicates M: 10 5.293 1.762 1.311 0.385 0.556 0.444 CB 0.880 N: 12 22.458 2.096 0.448 0.806 1.000 0.455 CB 1.708 10 residues pruned to eliminate duplicates O: 11 28.856 2.241 0.605 0.804 1.000 0.800 CB 1.945 11 residues pruned to eliminate duplicates P: 9 5.632 1.722 0.396 0.439 0.625 0.250 N 1.411 9 residues pruned to eliminate duplicates Q: 11 16.929 2.258 0.299 0.690 0.800 0.500 CB 1.917 11 residues pruned to eliminate duplicates R: 6 4.966 1.470 0.542 0.805 1.000 0.800 N 0.751 6 residues pruned to eliminate duplicates S: 11 21.914 2.216 0.448 0.858 1.000 0.900 CB 1.590 12 residues pruned to eliminate duplicates T: 11 20.997 2.012 0.888 0.821 1.000 0.800 CB 1.322 6 residues pruned to eliminate duplicates U: 7 12.966 2.041 1.028 0.767 0.833 0.500 CB 1.212 7 residues pruned to eliminate duplicates V: 8 5.968 2.137 0.301 0.650 0.714 0.571 CB 0.988 W: 9 12.758 2.245 0.113 0.753 1.000 0.750 CB 1.441 9 residues pruned to eliminate duplicates X: 10 15.515 2.240 0.345 0.843 0.889 0.667 CB 1.438 10 residues pruned to eliminate duplicates Y: 7 3.821 1.770 0.566 0.310 0.500 0.333 CB 1.389 Z: 6 4.812 1.613 0.398 0.477 0.800 0.600 CB 1.220 Z: 6 3.161 1.646 0.083 0.531 0.800 0.600 CB 0.962 Z: 8 3.553 2.095 0.439 0.549 0.571 0.429 CB 0.743 Z: 12 13.255 1.945 0.348 0.692 0.909 0.636 CB 1.407 12 residues pruned to eliminate duplicates Z: 7 7.247 1.952 0.637 0.743 0.667 0.500 CB 1.118 Z: 10 22.784 2.379 0.437 0.708 1.000 0.667 CB 1.839 10 residues pruned to eliminate duplicates Z: 11 10.985 1.955 0.405 0.865 1.000 0.900 CB 0.926 11 residues pruned to eliminate duplicates Z: 10 16.087 1.970 0.456 0.826 0.889 0.778 CB 1.586 10 residues pruned to eliminate duplicates Z: 7 10.297 1.859 0.357 0.749 0.833 0.500 CB 1.601 7 residues pruned to eliminate duplicates Z: 7 5.003 1.849 0.297 0.390 0.833 0.667 N 1.149 7 residues pruned to eliminate duplicates Z: 6 5.463 2.107 0.172 0.526 0.800 0.400 CB 1.205 Z: 9 6.009 1.865 0.545 0.508 0.875 0.625 CB 0.836 Z: 12 13.868 1.993 0.311 0.833 0.909 0.727 CB 1.321 12 residues pruned to eliminate duplicates Z: 10 16.092 2.089 0.468 0.730 0.889 0.556 CB 1.600 10 residues pruned to eliminate duplicates Z: 9 12.261 2.048 0.682 0.874 0.875 0.875 CB 1.047 Z: 6 9.688 1.636 1.004 0.798 0.800 0.600 CB 1.272 Z: 12 14.069 1.860 1.011 0.827 1.000 0.727 CB 0.855 9 residues pruned to eliminate duplicates Z: 10 6.051 2.130 -0.186 0.679 0.889 0.556 CB 1.110 10 residues pruned to eliminate duplicates Z: 12 13.948 1.869 0.795 0.854 1.000 0.727 CB 0.926 12 residues pruned to eliminate duplicates Z: 8 4.487 1.871 -0.186 0.749 1.000 0.714 CB 0.892 8 residues pruned to eliminate duplicates Z: 7 8.217 1.634 0.738 0.795 0.833 0.667 CB 1.094 7 residues pruned to eliminate duplicates Z: 10 16.638 2.320 0.334 0.790 0.778 0.444 CB 1.786 10 residues pruned to eliminate duplicates 6 1.608 1.140 0.431 0.418 0.600 0.400 O 0.801 ? Z: 8 4.413 1.841 0.390 0.470 0.571 0.286 CB 1.177 Z: 8 10.004 1.827 1.108 0.787 1.000 0.714 CB 0.762 8 1.750 1.698 -0.106 0.280 0.429 0.286 N 1.305 ? Z: 10 7.750 2.159 0.261 0.597 0.778 0.556 CB 1.112 8 residues pruned to eliminate duplicates Z: 9 6.381 2.014 0.357 0.317 0.875 0.500 CB 1.154 Z: 10 7.027 1.907 0.188 0.881 0.889 0.889 CB 0.842 10 residues pruned to eliminate duplicates Z: 7 3.457 1.871 0.205 0.286 0.667 0.500 N 1.195 Z: 6 7.158 1.987 0.555 0.508 0.800 0.400 CB 1.284 6 residues pruned to eliminate duplicates Z: 11 18.710 2.223 0.422 0.820 0.800 0.600 CB 1.772 11 residues pruned to eliminate duplicates Z: 19 14.060 2.108 0.240 0.504 0.889 0.389 CB 1.420 28 residues pruned to eliminate duplicates Z: 10 6.145 1.454 0.625 0.530 0.778 0.444 CB 1.082 Z: 8 6.560 1.911 0.158 0.741 1.000 1.000 CB 0.903 Z: 8 8.189 1.927 0.385 0.656 0.857 0.714 CB 1.171 8 residues pruned to eliminate duplicates Z: 11 6.870 1.754 0.437 0.413 0.900 0.400 CB 1.049 Z: 7 6.539 1.781 0.781 0.499 0.667 0.333 CB 1.264 8 residues pruned to eliminate duplicates Z: 9 20.145 2.227 0.371 0.831 1.000 0.750 CB 1.753 9 residues pruned to eliminate duplicates Z: 6 5.587 1.898 0.079 0.607 1.000 0.600 CB 1.102 Z: 9 12.286 2.275 0.519 0.694 0.875 0.625 CB 1.203 9 residues pruned to eliminate duplicates Z: 9 9.856 1.597 0.784 0.743 0.875 0.750 N 1.125 9 residues pruned to eliminate duplicates Z: 6 3.741 1.503 0.164 0.615 1.000 0.600 CB 0.857 Z: 9 7.076 1.726 0.572 0.363 0.750 0.375 CB 1.425 Z: 7 10.719 1.773 0.940 0.813 1.000 0.833 CB 0.969 7 residues pruned to eliminate duplicates Z: 8 5.308 2.029 0.282 0.521 0.714 0.571 CB 1.058 6 1.288 2.047 1.229 0.842 1.000 0.800 CB 0.094 ? Z: 7 2.238 1.501 0.194 0.613 1.000 0.500 CB 0.458 Z: 8 20.571 2.212 0.704 0.565 1.000 0.429 CA 1.936 8 residues pruned to eliminate duplicates Z: 7 8.932 1.541 0.695 0.762 1.000 0.500 CB 1.106 Z: 9 5.772 1.528 0.802 0.646 0.625 0.500 CB 1.035 9 residues pruned to eliminate duplicates Z: 8 3.874 1.813 1.024 0.810 0.714 0.571 CB 0.426 8 residues pruned to eliminate duplicates Z: 14 11.034 1.958 0.346 0.411 1.000 0.538 CB 1.275 17 residues pruned to eliminate duplicates Z: 7 4.782 1.592 0.969 0.363 0.667 0.333 O 1.082 Z: 7 3.252 1.392 0.576 0.467 0.667 0.333 CB 0.938 Z: 10 3.690 1.767 0.378 0.272 0.556 0.222 CB 1.178 10 residues pruned to eliminate duplicates Z: 11 4.487 2.040 0.156 0.768 0.900 0.700 CB 0.527 Z: 9 8.557 1.961 0.269 0.797 0.750 0.750 CB 1.250 14 residues pruned to eliminate duplicates Z: 9 5.329 1.535 0.458 0.794 0.875 0.625 N 0.744 Z: 7 3.577 1.679 0.585 0.316 0.667 0.500 CB 1.009 Z: 12 7.010 1.700 0.712 0.463 0.545 0.455 N 1.383 12 residues pruned to eliminate duplicates Z: 9 7.114 2.020 0.388 0.359 0.625 0.500 N 1.672 9 residues pruned to eliminate duplicates Z: 8 3.643 1.628 0.338 0.254 0.714 0.571 CB 1.173 Using tripeptides from previous cycle as seeds Z: 9 12.912 2.304 0.319 0.728 0.875 0.500 CB 1.399 9 residues pruned to eliminate duplicates Z: 12 14.155 2.104 0.357 0.600 0.909 0.545 CB 1.494 12 residues pruned to eliminate duplicates Z: 15 9.170 1.911 0.324 0.470 0.714 0.357 CB 1.398 15 residues pruned to eliminate duplicates Z: 9 15.241 2.452 0.281 0.701 0.875 0.750 CB 1.632 9 residues pruned to eliminate duplicates Z: 9 17.503 2.451 0.428 0.689 0.875 0.750 CB 1.700 9 residues pruned to eliminate duplicates Z: 10 21.749 2.300 0.535 0.802 1.000 0.778 CB 1.578 10 residues pruned to eliminate duplicates Z: 13 17.411 1.945 0.574 0.742 1.000 0.667 CB 1.322 13 residues pruned to eliminate duplicates Z: 11 12.806 2.184 0.459 0.754 0.800 0.700 CB 1.266 11 residues pruned to eliminate duplicates Z: 11 17.740 2.170 0.525 0.813 1.000 0.800 CB 1.291 11 residues pruned to eliminate duplicates Z: 9 15.101 2.346 0.454 0.630 0.875 0.500 CB 1.583 9 residues pruned to eliminate duplicates Z: 9 13.260 2.229 0.384 0.649 0.875 0.500 CB 1.511 9 residues pruned to eliminate duplicates Z: 11 11.037 2.022 0.387 0.521 0.900 0.400 CB 1.354 11 residues pruned to eliminate duplicates Z: 9 16.544 2.399 0.394 0.801 0.750 0.625 CB 1.792 9 residues pruned to eliminate duplicates Z: 7 13.946 2.204 0.775 0.426 1.000 0.500 CB 1.572 7 residues pruned to eliminate duplicates Z: 8 10.500 2.179 0.827 0.410 0.714 0.143 N 1.534 8 residues pruned to eliminate duplicates Z: 6 22.560 2.374 1.161 0.825 0.800 0.600 N 1.855 6 residues pruned to eliminate duplicates Z: 10 12.563 2.051 0.695 0.536 0.667 0.444 N 1.744 10 residues pruned to eliminate duplicates Z: 9 10.994 2.019 0.673 0.577 0.750 0.250 N 1.424 9 residues pruned to eliminate duplicates Z: 8 6.768 1.712 0.483 0.478 0.857 0.571 CB 1.202 8 residues pruned to eliminate duplicates Z: 8 8.760 1.734 0.548 0.601 0.857 0.571 CB 1.307 7 residues pruned to eliminate duplicates Z: 6 5.498 1.731 0.813 0.556 0.600 0.400 N 1.237 6 residues pruned to eliminate duplicates Z: 6 4.910 1.799 0.180 0.447 0.800 0.400 CB 1.365 Z: 7 7.876 1.648 0.589 0.574 0.833 0.333 N 1.372 13 residues pruned to eliminate duplicates Z: 8 5.554 1.826 0.397 0.409 0.714 0.286 CB 1.266 9 residues pruned to eliminate duplicates Z: 8 5.196 1.683 -0.002 0.727 0.857 0.571 CB 1.112 8 residues pruned to eliminate duplicates Z: 9 4.156 1.719 0.274 0.510 0.750 0.375 CB 0.885 7 residues pruned to eliminate duplicates Z: 10 9.439 1.589 0.520 0.882 1.000 0.667 N 0.942 11 residues pruned to eliminate duplicates Z: 9 7.922 1.622 0.177 0.799 1.000 0.875 CB 1.130 9 residues pruned to eliminate duplicates Z: 9 4.404 1.602 -0.024 0.429 1.000 0.250 N 1.073 Z: 8 6.667 1.742 0.392 0.654 0.857 0.714 CB 1.051 10 residues pruned to eliminate duplicates Z: 11 6.905 1.613 0.521 0.597 0.800 0.500 N 1.014 18 residues pruned to eliminate duplicates 7 1.984 1.493 0.225 0.297 0.667 0.333 CB 0.834 ? Z: 6 2.125 1.534 0.244 0.362 0.600 0.600 CB 0.963 Z: 12 21.125 2.165 0.393 0.697 1.000 0.545 CB 1.766 12 residues pruned to eliminate duplicates Z: 8 6.249 2.195 -0.012 0.400 0.714 0.286 CB 1.694 10 residues pruned to eliminate duplicates Z: 10 20.551 2.415 0.697 0.672 0.778 0.333 CB 1.834 10 residues pruned to eliminate duplicates Z: 12 13.336 2.380 0.140 0.478 0.909 0.091 CB 1.668 12 residues pruned to eliminate duplicates Z: 17 11.914 2.205 0.200 0.473 0.875 0.312 CB 1.322 17 residues pruned to eliminate duplicates Z: 10 17.430 2.415 0.309 0.514 1.000 0.222 CB 1.814 10 residues pruned to eliminate duplicates Z: 23 12.721 1.938 0.360 0.335 0.955 0.318 CB 1.291 17 residues pruned to eliminate duplicates Z: 11 25.896 2.343 0.400 0.775 1.000 0.700 CB 1.957 11 residues pruned to eliminate duplicates Z: 16 13.965 2.043 0.510 0.398 0.933 0.467 CB 1.394 21 residues pruned to eliminate duplicates Z: 12 18.314 2.338 0.578 0.626 0.818 0.545 CB 1.625 12 residues pruned to eliminate duplicates Z: 13 15.517 2.239 0.478 0.532 0.917 0.417 CB 1.431 13 residues pruned to eliminate duplicates Z: 16 17.885 2.199 0.385 0.548 0.933 0.533 CB 1.551 18 residues pruned to eliminate duplicates Z: 9 18.089 1.987 0.797 0.746 1.000 0.125 CB 1.438 9 residues pruned to eliminate duplicates Z: 7 6.960 2.156 0.326 0.578 0.667 0.333 CB 1.384 7 residues pruned to eliminate duplicates Z: 11 11.770 2.120 0.754 0.511 0.800 0.400 CB 1.237 11 residues pruned to eliminate duplicates Z: 10 20.815 2.044 0.775 0.851 1.000 0.556 CB 1.416 10 residues pruned to eliminate duplicates Z: 12 10.520 2.012 0.678 0.558 0.727 0.364 CB 1.221 12 residues pruned to eliminate duplicates Z: 13 17.557 2.014 0.774 0.673 0.917 0.500 CB 1.319 13 residues pruned to eliminate duplicates Z: 9 18.922 2.199 1.076 0.669 0.875 0.500 CB 1.433 9 residues pruned to eliminate duplicates Z: 12 14.233 1.875 0.951 0.640 0.818 0.364 CB 1.258 12 residues pruned to eliminate duplicates Z: 13 15.761 1.903 0.912 0.722 0.917 0.417 CB 1.116 13 residues pruned to eliminate duplicates Z: 6 3.020 1.343 0.491 0.466 0.800 0.600 CB 0.873 Z: 6 5.376 1.195 0.875 0.643 1.000 0.400 N 0.938 Z: 7 3.479 1.217 0.791 0.605 0.667 0.667 CB 0.885 Z: 7 6.579 1.331 0.863 0.818 1.000 0.667 CB 0.822 7 residues pruned to eliminate duplicates Z: 11 12.826 1.962 0.734 0.880 1.000 0.800 CB 0.864 11 residues pruned to eliminate duplicates Z: 10 8.554 1.922 0.608 0.818 0.889 0.556 CB 0.788 10 residues pruned to eliminate duplicates Z: 9 6.993 1.886 0.502 0.542 0.875 0.375 CB 0.957 9 residues pruned to eliminate duplicates Z: 10 12.606 1.923 0.927 0.740 1.000 0.778 CB 0.914 10 residues pruned to eliminate duplicates Z: 13 13.037 1.825 0.742 0.708 1.000 1.000 CB 0.980 13 residues pruned to eliminate duplicates Z: 12 11.647 1.903 0.839 0.841 0.909 0.818 CB 0.823 12 residues pruned to eliminate duplicates Z: 12 14.011 1.899 0.788 0.792 1.000 0.818 CB 0.963 12 residues pruned to eliminate duplicates Z: 12 9.541 1.778 0.691 0.646 0.909 0.636 CB 0.918 12 residues pruned to eliminate duplicates Z: 9 5.027 1.911 0.457 0.237 0.625 0.250 CB 1.386 7 residues pruned to eliminate duplicates Z: 6 2.285 1.776 0.534 0.391 0.400 0.000 N 1.052 6 residues pruned to eliminate duplicates Z: 11 5.089 1.806 0.625 0.210 0.600 0.200 N 1.288 16 residues pruned to eliminate duplicates Z: 12 7.574 1.725 0.908 0.465 0.727 0.455 CB 0.989 9 residues pruned to eliminate duplicates Z: 11 11.147 1.702 0.892 0.643 0.800 0.400 CB 1.196 25 residues pruned to eliminate duplicates Z: 7 11.543 1.890 0.873 0.818 0.833 0.833 CB 1.212 8 residues pruned to eliminate duplicates Z: 6 9.614 1.885 0.782 0.772 0.800 0.800 CB 1.257 6 residues pruned to eliminate duplicates Z: 9 11.888 1.829 0.942 0.728 0.750 0.375 CB 1.285 8 residues pruned to eliminate duplicates Z: 6 7.373 1.940 0.691 0.651 0.800 0.400 CB 1.092 6 residues pruned to eliminate duplicates Z: 6 4.228 1.775 0.810 0.606 0.600 0.400 CB 0.887 6 residues pruned to eliminate duplicates 106 residues left after pruning, divided into chains as follows: A: 11 B: 7 C: 7 D: 11 E: 7 F: 9 G: 17 H: 11 I: 12 J: 14 CC for partial structure against native data = 16.63 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.649, Connect. = 0.741 for dens.mod. cycle 1 = 0.300, Contrast = 0.737, Connect. = 0.760 for dens.mod. cycle 2 = 0.300, Contrast = 0.776, Connect. = 0.781 for dens.mod. cycle 3 = 0.300, Contrast = 0.758, Connect. = 0.784 for dens.mod. cycle 4 = 0.300, Contrast = 0.746, Connect. = 0.786 for dens.mod. cycle 5 = 0.300, Contrast = 0.736, Connect. = 0.788 for dens.mod. cycle 6 = 0.300, Contrast = 0.728, Connect. = 0.789 for dens.mod. cycle 7 = 0.300, Contrast = 0.721, Connect. = 0.791 for dens.mod. cycle 8 = 0.300, Contrast = 0.715, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.709, Connect. = 0.793 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1117 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 273 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 16.665 2.157 0.772 0.893 0.889 0.556 CB 1.174 B: 7 3.668 1.986 -0.102 0.543 0.667 0.667 CB 1.207 C: 11 20.683 2.041 0.516 0.769 1.000 0.800 CB 1.666 D: 8 6.904 1.894 0.344 0.904 1.000 0.857 CB 0.731 7 residues pruned to eliminate duplicates E: 8 8.399 1.871 0.515 0.897 1.000 0.857 CB 0.801 8 residues pruned to eliminate duplicates F: 10 13.711 2.121 0.479 0.845 1.000 0.667 CB 1.083 10 residues pruned to eliminate duplicates G: 11 22.146 2.187 0.337 0.743 1.000 0.800 CB 1.927 H: 11 18.908 2.342 0.508 0.819 0.900 0.700 CB 1.426 I: 10 18.335 2.091 0.491 0.872 1.000 0.778 CB 1.429 10 residues pruned to eliminate duplicates J: 10 20.219 2.375 0.184 0.684 1.000 0.778 CB 2.025 10 residues pruned to eliminate duplicates K: 11 22.289 2.212 0.632 0.919 1.000 0.800 CB 1.376 10 residues pruned to eliminate duplicates L: 10 17.718 2.338 0.048 0.730 1.000 0.889 CA 1.959 10 residues pruned to eliminate duplicates M: 7 5.351 1.690 0.100 0.557 0.833 0.500 CB 1.333 7 residues pruned to eliminate duplicates N: 12 12.667 1.960 0.273 0.847 1.000 0.818 CB 1.136 12 residues pruned to eliminate duplicates O: 12 12.389 2.137 0.225 0.779 0.909 0.545 CB 1.227 12 residues pruned to eliminate duplicates P: 8 11.230 1.755 1.169 0.526 0.857 0.714 CB 1.268 8 residues pruned to eliminate duplicates Q: 11 15.380 2.196 0.390 0.769 0.800 0.600 CB 1.570 11 residues pruned to eliminate duplicates R: 10 18.479 2.249 0.281 0.782 0.889 0.667 CB 1.875 10 residues pruned to eliminate duplicates S: 11 9.792 1.898 0.406 0.824 1.000 0.700 CB 0.877 T: 9 19.225 2.352 0.360 0.741 0.875 0.875 CB 1.956 9 residues pruned to eliminate duplicates U: 9 8.861 1.986 0.304 0.737 0.875 0.750 CB 1.118 9 residues pruned to eliminate duplicates V: 12 12.002 1.880 0.696 0.842 1.000 0.909 CB 0.846 11 residues pruned to eliminate duplicates W: 9 3.082 1.399 1.144 0.186 0.625 0.625 N 0.847 X: 12 18.873 2.050 0.305 0.855 1.000 0.818 CB 1.570 12 residues pruned to eliminate duplicates Y: 8 12.455 2.236 0.368 0.863 1.000 0.857 CB 1.129 Z: 12 22.285 2.140 0.865 0.764 0.909 0.727 CB 1.465 12 residues pruned to eliminate duplicates Z: 7 7.284 1.495 0.578 0.583 1.000 0.500 O 1.164 Z: 6 3.381 1.677 1.110 0.728 0.800 0.800 CB 0.435 Z: 10 13.400 1.963 0.150 0.816 1.000 0.667 CB 1.503 10 residues pruned to eliminate duplicates Z: 12 18.283 2.047 0.732 0.819 0.909 0.727 CB 1.296 11 residues pruned to eliminate duplicates Z: 10 16.491 2.279 0.562 0.663 0.778 0.556 N 1.707 10 residues pruned to eliminate duplicates Z: 8 5.153 2.005 0.312 0.486 0.714 0.571 CB 1.051 Z: 7 5.915 1.849 0.323 0.408 0.833 0.500 N 1.305 Z: 10 14.738 2.243 0.425 0.749 0.778 0.667 CB 1.582 10 residues pruned to eliminate duplicates Z: 10 5.591 1.914 -0.101 0.643 0.889 0.778 CB 1.066 10 residues pruned to eliminate duplicates Z: 12 11.717 1.599 1.068 0.715 0.818 0.545 CB 1.074 12 residues pruned to eliminate duplicates Z: 8 3.650 1.626 0.613 0.330 0.571 0.571 CB 1.109 6 1.872 1.429 0.523 0.300 0.400 0.400 CB 1.203 ? Z: 7 11.451 2.090 0.523 0.742 0.833 0.833 CB 1.419 7 residues pruned to eliminate duplicates Z: 12 23.364 2.006 0.887 0.804 1.000 0.727 CB 1.427 12 residues pruned to eliminate duplicates Z: 7 10.942 2.018 0.675 0.741 0.833 0.500 CB 1.277 7 residues pruned to eliminate duplicates Z: 10 14.858 1.725 1.076 0.704 0.889 0.667 CB 1.292 10 residues pruned to eliminate duplicates Z: 10 5.483 1.776 0.452 0.640 0.778 0.667 CB 0.799 10 residues pruned to eliminate duplicates Z: 6 8.040 2.001 -0.010 0.611 1.000 0.600 CB 1.634 Z: 7 3.002 1.861 0.440 0.241 0.500 0.500 CB 1.234 Z: 7 4.783 2.058 0.418 0.292 0.667 0.333 CB 1.268 7 residues pruned to eliminate duplicates Z: 10 6.738 2.115 0.275 0.817 0.889 0.667 CB 0.712 Z: 6 8.408 1.835 0.402 0.730 0.800 0.800 N 1.485 Z: 10 8.351 2.008 0.311 0.850 0.889 0.778 CB 0.881 10 residues pruned to eliminate duplicates Z: 6 3.958 1.882 0.290 0.342 0.600 0.200 CB 1.442 6 residues pruned to eliminate duplicates 8 1.473 1.441 0.087 0.207 0.714 0.429 CB 0.704 ? Z: 10 5.055 1.787 0.300 0.233 0.667 0.444 CB 1.485 8 residues pruned to eliminate duplicates Z: 6 9.666 1.726 0.468 0.686 1.000 0.400 O 1.439 6 residues pruned to eliminate duplicates Z: 10 12.790 1.745 0.574 0.750 1.000 0.444 CB 1.242 Z: 6 5.524 1.757 0.391 0.300 0.800 0.600 CA 1.580 Z: 7 8.934 1.874 0.291 0.863 1.000 1.000 CB 1.106 Z: 6 7.108 1.981 0.317 0.621 0.800 0.600 CB 1.358 7 residues pruned to eliminate duplicates Z: 11 14.964 2.177 0.269 0.742 1.000 0.600 CB 1.379 11 residues pruned to eliminate duplicates Z: 11 19.138 2.099 0.441 0.781 1.000 0.300 CB 1.562 11 residues pruned to eliminate duplicates Z: 7 4.506 1.568 0.190 0.538 0.833 0.667 O 1.140 Z: 15 12.720 2.201 0.127 0.489 0.857 0.357 CB 1.616 15 residues pruned to eliminate duplicates Z: 15 11.007 1.819 0.498 0.821 0.929 0.643 CB 0.880 14 residues pruned to eliminate duplicates Z: 20 9.417 1.996 0.204 0.386 0.789 0.474 CB 1.285 18 residues pruned to eliminate duplicates Z: 8 9.081 1.911 0.219 0.772 1.000 0.857 CB 1.158 8 residues pruned to eliminate duplicates Z: 8 6.285 1.995 0.240 0.463 0.857 0.571 CB 1.163 Z: 9 7.266 2.027 0.033 0.805 0.750 0.750 CB 1.254 14 residues pruned to eliminate duplicates Z: 9 8.755 2.119 0.190 0.843 1.000 0.750 CB 0.915 9 residues pruned to eliminate duplicates Z: 17 11.956 2.160 0.039 0.459 0.875 0.500 CB 1.588 17 residues pruned to eliminate duplicates Z: 7 3.981 1.482 0.718 0.306 0.667 0.333 N 1.189 Z: 7 6.232 1.319 1.444 0.813 0.833 0.667 CB 0.721 Z: 7 3.492 1.874 0.724 0.310 0.500 0.333 CB 1.090 7 residues pruned to eliminate duplicates Z: 6 2.598 1.294 0.402 0.383 0.800 0.400 CB 0.906 Z: 8 9.151 1.768 0.668 0.697 0.857 0.571 CB 1.143 8 residues pruned to eliminate duplicates Z: 10 8.890 2.044 0.314 0.887 0.889 0.778 CB 0.895 8 residues pruned to eliminate duplicates Z: 11 7.399 1.563 0.722 0.789 0.800 0.500 CB 0.843 11 residues pruned to eliminate duplicates Z: 10 12.565 1.924 0.291 0.847 1.000 1.000 CB 1.252 10 residues pruned to eliminate duplicates Z: 7 7.999 1.528 0.936 0.776 0.833 0.833 CB 1.038 7 residues pruned to eliminate duplicates Z: 6 4.252 1.767 0.779 0.632 0.800 0.600 CB 0.668 Z: 9 3.165 1.505 0.092 0.392 0.625 0.500 CB 1.222 Z: 8 4.070 1.563 0.591 0.318 0.714 0.286 CB 1.058 8 1.729 1.718 0.000 0.185 0.571 0.143 CB 0.972 ? Z: 6 3.917 1.957 0.243 0.424 0.600 0.600 CB 1.299 Z: 6 2.545 1.380 0.068 0.511 0.800 0.600 N 0.955 Z: 6 3.451 1.769 0.792 0.256 0.600 0.600 N 1.073 Using tripeptides from previous cycle as seeds Z: 12 17.302 2.104 0.298 0.788 1.000 0.636 CB 1.484 11 residues pruned to eliminate duplicates Z: 10 11.842 2.382 0.095 0.705 0.778 0.333 CB 1.615 10 residues pruned to eliminate duplicates Z: 10 16.804 2.199 0.409 0.837 1.000 0.778 CB 1.352 10 residues pruned to eliminate duplicates Z: 12 14.040 2.084 0.640 0.708 0.818 0.727 CB 1.253 12 residues pruned to eliminate duplicates Z: 9 12.787 2.074 0.743 0.629 0.875 0.625 CB 1.266 9 residues pruned to eliminate duplicates Z: 9 15.430 2.084 0.609 0.697 0.875 0.750 CB 1.553 9 residues pruned to eliminate duplicates Z: 10 10.380 1.987 0.361 0.531 0.778 0.444 CB 1.596 10 residues pruned to eliminate duplicates Z: 9 14.925 2.106 0.575 0.619 0.875 0.750 CB 1.624 9 residues pruned to eliminate duplicates Z: 11 12.506 1.844 0.743 0.581 0.800 0.400 CB 1.423 11 residues pruned to eliminate duplicates Z: 7 6.463 1.558 0.911 0.382 0.833 0.667 CB 1.206 Z: 7 8.380 1.816 0.739 0.506 0.833 0.500 CB 1.292 15 residues pruned to eliminate duplicates Z: 6 5.210 1.840 0.816 0.100 0.800 0.200 CA 1.453 6 residues pruned to eliminate duplicates Z: 8 4.106 1.986 0.623 0.105 0.571 0.286 CB 1.393 8 residues pruned to eliminate duplicates Z: 8 4.284 2.006 0.631 0.128 0.571 0.429 CB 1.379 8 residues pruned to eliminate duplicates Z: 9 18.762 2.576 0.456 0.717 0.875 0.625 CB 1.662 9 residues pruned to eliminate duplicates Z: 11 17.452 2.260 0.568 0.620 0.900 0.600 CB 1.545 11 residues pruned to eliminate duplicates Z: 11 18.645 2.349 0.477 0.679 0.900 0.500 CB 1.602 11 residues pruned to eliminate duplicates Z: 10 17.136 2.399 0.491 0.704 0.889 0.667 CB 1.492 10 residues pruned to eliminate duplicates Z: 12 19.054 2.200 0.532 0.558 1.000 0.545 CB 1.611 12 residues pruned to eliminate duplicates Z: 20 14.670 1.915 0.653 0.450 0.895 0.474 CB 1.251 9 residues pruned to eliminate duplicates Z: 12 20.707 2.248 0.686 0.799 0.909 0.727 CB 1.395 12 residues pruned to eliminate duplicates Z: 12 17.811 2.174 0.295 0.791 1.000 0.909 CB 1.478 12 residues pruned to eliminate duplicates Z: 13 16.958 2.143 0.670 0.741 0.917 0.667 CB 1.202 13 residues pruned to eliminate duplicates Z: 11 6.996 1.653 0.133 0.423 0.900 0.600 N 1.422 6 residues pruned to eliminate duplicates Z: 7 6.562 1.739 0.624 0.502 0.833 0.500 CB 1.136 11 residues pruned to eliminate duplicates Z: 8 6.883 1.591 0.460 0.542 0.857 0.429 O 1.253 8 residues pruned to eliminate duplicates Z: 8 6.684 1.591 0.480 0.698 0.857 0.571 N 1.045 8 residues pruned to eliminate duplicates Z: 10 10.162 1.736 0.421 0.656 1.000 0.222 CB 1.188 10 residues pruned to eliminate duplicates Z: 6 8.186 1.905 0.177 0.691 1.000 0.400 O 1.371 6 residues pruned to eliminate duplicates Z: 9 7.589 1.712 0.416 0.423 1.000 0.375 CB 1.199 9 residues pruned to eliminate duplicates Z: 12 8.566 1.602 0.534 0.485 0.818 0.545 CB 1.304 12 residues pruned to eliminate duplicates Z: 9 7.259 1.861 0.388 0.549 0.875 0.500 CB 1.083 9 residues pruned to eliminate duplicates Z: 9 11.153 1.776 0.398 0.766 1.000 0.625 CB 1.255 9 residues pruned to eliminate duplicates Z: 12 6.009 1.666 0.447 0.460 0.727 0.182 N 1.076 Z: 10 18.103 2.361 0.500 0.679 0.778 0.556 N 1.858 10 residues pruned to eliminate duplicates Z: 18 13.906 2.122 0.385 0.464 0.882 0.412 CB 1.349 18 residues pruned to eliminate duplicates Z: 16 18.155 2.233 0.443 0.530 1.000 0.600 CB 1.411 20 residues pruned to eliminate duplicates Z: 12 17.450 2.100 0.191 0.728 1.000 0.636 CB 1.712 12 residues pruned to eliminate duplicates Z: 12 14.781 2.279 0.285 0.578 0.909 0.727 CB 1.554 12 residues pruned to eliminate duplicates Z: 19 12.041 2.159 0.237 0.458 0.889 0.611 CB 1.248 19 residues pruned to eliminate duplicates Z: 18 15.383 2.151 0.275 0.478 1.000 0.647 CB 1.391 17 residues pruned to eliminate duplicates Z: 11 16.298 2.326 0.230 0.566 1.000 0.600 CB 1.689 11 residues pruned to eliminate duplicates Z: 16 19.097 2.185 0.438 0.496 1.000 0.667 CB 1.576 16 residues pruned to eliminate duplicates Z: 11 18.014 2.132 0.423 0.798 1.000 0.500 CB 1.447 11 residues pruned to eliminate duplicates Z: 8 6.439 2.047 0.395 0.306 0.714 0.286 N 1.480 8 residues pruned to eliminate duplicates Z: 12 16.237 2.128 0.762 0.675 0.909 0.727 CB 1.222 12 residues pruned to eliminate duplicates Z: 13 12.522 1.972 0.510 0.643 0.750 0.500 CB 1.417 13 residues pruned to eliminate duplicates Z: 12 18.118 2.119 0.677 0.660 0.909 0.455 CB 1.458 12 residues pruned to eliminate duplicates Z: 13 17.273 2.042 0.573 0.710 0.917 0.667 CB 1.400 13 residues pruned to eliminate duplicates Z: 12 19.177 2.086 0.607 0.709 1.000 0.727 CB 1.427 12 residues pruned to eliminate duplicates Z: 12 18.728 2.109 0.577 0.718 1.000 0.818 CB 1.394 12 residues pruned to eliminate duplicates Z: 24 22.592 2.136 0.572 0.559 0.913 0.391 CB 1.451 23 residues pruned to eliminate duplicates Z: 10 10.735 2.013 0.526 0.873 1.000 0.667 CB 0.849 10 residues pruned to eliminate duplicates Z: 9 14.137 2.066 0.583 0.539 1.000 0.750 CB 1.472 9 residues pruned to eliminate duplicates Z: 8 11.226 1.948 0.605 0.515 0.857 0.714 CB 1.560 7 residues pruned to eliminate duplicates Z: 13 10.621 1.875 0.593 0.768 0.917 0.667 CB 0.883 13 residues pruned to eliminate duplicates Z: 11 13.617 2.000 0.382 0.589 1.000 0.700 CB 1.431 11 residues pruned to eliminate duplicates Z: 10 11.550 1.995 0.538 0.846 1.000 0.889 CB 0.932 10 residues pruned to eliminate duplicates Z: 13 10.832 1.908 0.577 0.685 0.917 0.750 CB 0.957 13 residues pruned to eliminate duplicates Z: 11 12.753 2.025 0.488 0.659 1.000 0.800 CB 1.155 11 residues pruned to eliminate duplicates Z: 13 15.675 1.955 0.618 0.733 1.000 0.750 CB 1.160 13 residues pruned to eliminate duplicates Z: 13 10.034 1.699 1.017 0.653 0.917 0.667 CB 0.800 13 residues pruned to eliminate duplicates Z: 10 6.951 2.051 0.588 0.194 0.667 0.444 CB 1.537 14 residues pruned to eliminate duplicates 6 1.760 2.163 0.556 0.195 0.200 0.000 CB 1.681 ? Z: 6 4.642 2.159 0.905 0.390 0.400 0.000 N 1.418 6 residues pruned to eliminate duplicates Z: 13 4.672 1.806 0.504 0.371 0.500 0.417 N 1.141 13 residues pruned to eliminate duplicates Z: 10 4.755 1.910 0.700 0.348 0.556 0.444 CB 1.036 11 residues pruned to eliminate duplicates Z: 10 9.742 1.580 1.016 0.766 0.889 0.667 CB 0.906 11 residues pruned to eliminate duplicates Z: 8 7.343 1.686 0.655 0.812 0.857 0.571 CB 0.884 15 residues pruned to eliminate duplicates Z: 6 7.522 1.795 0.889 0.641 0.800 0.800 CB 1.087 6 residues pruned to eliminate duplicates Z: 7 4.941 1.641 0.915 0.667 0.833 0.167 N 0.660 7 residues pruned to eliminate duplicates Z: 6 6.691 1.777 1.037 0.826 0.800 0.600 CB 0.779 6 residues pruned to eliminate duplicates 117 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 12 D: 7 E: 8 F: 7 G: 18 H: 36 I: 13 CC for partial structure against native data = 13.74 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.648, Connect. = 0.734 for dens.mod. cycle 1 = 0.300, Contrast = 0.747, Connect. = 0.752 for dens.mod. cycle 2 = 0.300, Contrast = 0.783, Connect. = 0.773 for dens.mod. cycle 3 = 0.300, Contrast = 0.767, Connect. = 0.777 for dens.mod. cycle 4 = 0.300, Contrast = 0.755, Connect. = 0.781 for dens.mod. cycle 5 = 0.300, Contrast = 0.744, Connect. = 0.784 for dens.mod. cycle 6 = 0.300, Contrast = 0.735, Connect. = 0.787 for dens.mod. cycle 7 = 0.300, Contrast = 0.728, Connect. = 0.789 for dens.mod. cycle 8 = 0.300, Contrast = 0.721, Connect. = 0.791 for dens.mod. cycle 9 = 0.300, Contrast = 0.716, Connect. = 0.792 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1139 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 268 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 5.831 1.888 0.571 0.842 0.857 0.714 CB 0.646 B: 6 5.098 1.791 0.551 0.693 0.800 0.600 CB 0.860 6 residues pruned to eliminate duplicates C: 9 14.132 2.057 0.291 0.724 1.000 1.000 CB 1.537 D: 11 28.814 2.128 1.070 0.802 1.000 0.700 CB 1.588 E: 8 11.078 2.452 0.199 0.746 0.857 0.714 CB 1.333 F: 9 12.760 2.109 0.241 0.834 1.000 0.875 CB 1.291 9 residues pruned to eliminate duplicates G: 8 17.507 2.345 0.169 0.863 1.000 1.000 CB 1.771 8 residues pruned to eliminate duplicates H: 14 18.271 1.937 0.481 0.881 1.000 0.923 CB 1.279 14 residues pruned to eliminate duplicates I: 10 7.014 2.106 -0.161 0.763 0.889 0.667 CB 1.179 9 residues pruned to eliminate duplicates J: 6 3.678 1.720 -0.185 0.844 0.800 0.600 CB 1.091 5 residues pruned to eliminate duplicates K: 7 10.793 2.050 0.592 0.700 0.667 0.667 O 1.687 L: 11 8.827 2.021 0.477 0.798 0.800 0.600 CB 0.901 M: 10 4.197 1.930 0.150 0.349 0.556 0.444 CB 1.335 N: 11 16.800 2.021 0.524 0.852 1.000 0.600 CB 1.276 9 residues pruned to eliminate duplicates O: 11 23.526 2.114 0.892 0.891 1.000 0.700 CB 1.337 11 residues pruned to eliminate duplicates P: 9 5.996 1.906 0.007 0.449 1.000 0.750 CB 1.163 Q: 12 14.533 2.071 0.415 0.899 0.909 0.818 CB 1.176 12 residues pruned to eliminate duplicates R: 9 18.677 2.264 0.259 0.775 1.000 0.875 CB 1.817 9 residues pruned to eliminate duplicates S: 6 4.282 1.728 0.950 0.297 0.600 0.400 CB 1.188 T: 10 12.725 1.962 0.395 0.635 0.889 0.222 O 1.536 9 residues pruned to eliminate duplicates U: 9 14.072 2.044 0.180 0.820 1.000 0.625 CB 1.563 9 residues pruned to eliminate duplicates V: 9 17.079 2.152 0.807 0.791 0.875 0.875 CB 1.375 9 residues pruned to eliminate duplicates W: 8 2.640 1.771 -0.247 0.340 0.857 0.429 CB 1.039 X: 11 13.215 2.096 0.308 0.606 0.900 0.700 CB 1.531 9 residues pruned to eliminate duplicates Y: 7 5.886 1.730 -0.095 0.826 1.000 0.667 CB 1.157 6 residues pruned to eliminate duplicates Z: 14 16.563 1.950 0.532 0.830 1.000 0.692 CB 1.156 14 residues pruned to eliminate duplicates Z: 7 3.322 2.033 0.540 0.236 0.500 0.333 CB 1.177 Z: 13 12.189 2.015 0.657 0.793 0.833 0.500 CB 0.978 13 residues pruned to eliminate duplicates Z: 6 3.351 1.797 0.746 0.256 0.400 0.200 C 1.579 Z: 7 6.234 1.875 0.320 0.695 0.667 0.500 O 1.291 10 residues pruned to eliminate duplicates Z: 8 3.664 1.854 0.363 0.345 0.571 0.286 CB 1.134 Z: 10 11.755 2.055 0.374 0.704 0.889 0.333 CB 1.297 10 residues pruned to eliminate duplicates Z: 12 23.714 2.043 0.837 0.807 1.000 0.636 CB 1.458 12 residues pruned to eliminate duplicates Z: 7 9.194 1.787 0.697 0.482 0.833 0.500 CB 1.511 Z: 11 15.330 1.954 0.491 0.860 1.000 0.900 CB 1.223 11 residues pruned to eliminate duplicates Z: 9 5.102 1.983 0.163 0.812 0.750 0.750 CB 0.795 9 residues pruned to eliminate duplicates Z: 7 5.292 1.441 0.916 0.678 0.667 0.500 N 0.996 Z: 7 10.963 1.944 0.421 0.561 1.000 0.667 CB 1.527 7 residues pruned to eliminate duplicates Z: 6 2.543 1.459 0.406 0.319 0.800 0.200 N 0.847 Z: 8 8.158 1.793 0.241 0.856 1.000 1.000 CB 1.022 7 residues pruned to eliminate duplicates Z: 7 4.898 1.622 0.021 0.750 1.000 0.667 CB 0.966 Z: 8 7.329 1.564 0.433 0.608 1.000 0.286 CB 1.115 8 residues pruned to eliminate duplicates Z: 10 10.363 1.965 0.470 0.857 0.889 0.778 CB 0.991 10 residues pruned to eliminate duplicates Z: 10 8.367 1.918 0.190 0.824 0.778 0.333 CB 1.187 10 residues pruned to eliminate duplicates Z: 10 8.604 1.857 0.314 0.821 0.889 0.778 CB 1.002 10 residues pruned to eliminate duplicates Z: 10 8.199 1.871 0.343 0.677 0.667 0.556 CB 1.387 10 residues pruned to eliminate duplicates Z: 10 6.852 1.773 0.687 0.286 0.778 0.333 CB 1.250 Z: 7 4.628 1.996 0.192 0.384 0.833 0.667 CB 1.078 Z: 9 13.841 1.984 0.288 0.809 0.875 0.750 O 1.671 9 residues pruned to eliminate duplicates Z: 10 14.189 2.066 0.353 0.717 0.889 0.556 CB 1.564 8 residues pruned to eliminate duplicates Z: 12 13.815 1.931 0.236 0.856 0.909 0.636 CB 1.416 10 residues pruned to eliminate duplicates Z: 11 4.068 1.378 0.301 0.315 0.800 0.600 CB 1.101 Z: 9 15.564 2.349 0.428 0.516 0.875 0.750 N 1.846 9 residues pruned to eliminate duplicates Z: 10 6.156 1.740 0.007 0.628 0.889 0.333 CB 1.168 10 residues pruned to eliminate duplicates Z: 6 11.219 2.038 0.374 0.732 1.000 0.600 CB 1.454 10 residues pruned to eliminate duplicates Z: 6 4.977 1.700 0.533 0.351 0.800 0.400 N 1.255 Z: 9 8.648 1.771 0.331 0.753 0.750 0.625 O 1.381 9 residues pruned to eliminate duplicates Z: 12 4.676 1.528 0.359 0.347 0.818 0.545 CB 0.980 Z: 7 4.558 1.770 0.249 0.446 0.667 0.500 O 1.334 Z: 8 5.851 1.644 0.366 0.405 0.857 0.571 O 1.270 Z: 6 5.649 1.705 0.653 0.426 0.800 0.400 CB 1.210 Z: 10 4.563 1.503 0.371 0.433 0.778 0.333 CB 1.017 6 1.993 1.522 0.022 0.285 0.600 0.600 CB 1.217 ? Z: 8 4.379 1.676 0.361 0.214 0.714 0.286 CB 1.423 8 residues pruned to eliminate duplicates Z: 11 9.305 1.986 0.272 0.755 0.900 0.400 CB 1.031 11 residues pruned to eliminate duplicates Z: 8 4.592 1.593 0.840 0.438 0.857 0.429 CB 0.737 Z: 8 12.944 1.814 0.399 0.734 1.000 0.857 CB 1.562 8 residues pruned to eliminate duplicates Z: 6 3.025 1.890 0.247 0.100 0.600 0.200 N 1.594 Z: 8 8.175 1.793 0.079 0.743 0.857 0.714 CB 1.500 Z: 7 2.498 1.622 0.563 0.227 0.833 0.167 N 0.664 Z: 7 3.027 1.453 0.503 0.244 0.833 0.333 CB 0.912 7 1.710 1.407 -0.009 0.346 0.500 0.333 O 1.183 ? Z: 6 5.726 1.944 0.221 0.367 0.800 0.400 N 1.557 8 residues pruned to eliminate duplicates Z: 7 3.304 1.325 0.269 0.625 0.667 0.667 N 1.069 9 1.888 1.239 0.498 0.209 0.625 0.250 N 0.813 ? Z: 6 5.576 1.381 0.808 0.737 0.800 0.600 CB 1.010 Z: 8 3.606 1.621 0.189 0.442 0.714 0.286 N 1.051 4 residues pruned to eliminate duplicates Z: 6 5.241 1.263 0.550 0.819 1.000 1.000 C 0.908 Z: 6 3.803 1.597 0.185 0.639 0.800 0.600 N 0.986 Z: 7 2.008 1.259 0.559 0.358 0.667 0.333 CB 0.730 Using tripeptides from previous cycle as seeds Z: 9 10.996 1.906 0.265 0.634 1.000 0.500 CB 1.421 8 residues pruned to eliminate duplicates Z: 9 8.004 1.853 0.404 0.571 0.750 0.125 N 1.353 9 residues pruned to eliminate duplicates Z: 11 8.123 1.793 0.330 0.538 0.900 0.500 CB 1.154 11 residues pruned to eliminate duplicates Z: 10 8.344 1.745 0.187 0.688 0.889 0.556 CB 1.272 10 residues pruned to eliminate duplicates Z: 9 8.583 1.905 0.466 0.568 0.875 0.375 CB 1.163 9 residues pruned to eliminate duplicates Z: 10 7.988 1.727 0.337 0.649 0.889 0.333 CB 1.129 10 residues pruned to eliminate duplicates Z: 6 2.437 1.654 -0.124 0.362 1.000 0.400 CB 0.873 6 residues pruned to eliminate duplicates Z: 8 6.154 1.857 0.251 0.490 0.857 0.571 CB 1.179 8 residues pruned to eliminate duplicates Z: 6 2.225 1.665 -0.047 0.318 0.600 0.400 CB 1.278 6 residues pruned to eliminate duplicates Z: 10 6.127 2.015 0.238 0.587 0.667 0.556 CB 1.130 10 residues pruned to eliminate duplicates Z: 13 8.004 1.817 0.278 0.537 0.917 0.417 CB 1.047 13 residues pruned to eliminate duplicates Z: 8 9.622 2.154 0.191 0.876 0.857 0.714 CB 1.202 8 residues pruned to eliminate duplicates Z: 8 11.255 2.098 0.996 0.365 0.714 0.429 CB 1.644 8 residues pruned to eliminate duplicates Z: 7 15.423 2.078 0.829 0.707 0.833 0.667 CB 1.647 8 residues pruned to eliminate duplicates Z: 12 15.719 2.061 0.338 0.811 1.000 0.545 CB 1.311 12 residues pruned to eliminate duplicates Z: 14 13.615 1.769 0.375 0.743 1.000 0.538 CB 1.248 14 residues pruned to eliminate duplicates Z: 8 13.403 2.001 0.537 0.723 0.857 0.571 CB 1.570 8 residues pruned to eliminate duplicates Z: 8 5.333 1.275 0.438 0.507 1.000 0.571 N 1.092 Z: 8 3.389 1.520 0.616 0.149 0.714 0.143 N 1.125 9 residues pruned to eliminate duplicates Z: 6 4.031 1.434 0.839 0.437 0.600 0.400 CA 1.216 7 residues pruned to eliminate duplicates Z: 7 9.424 1.809 0.651 0.688 0.833 0.500 N 1.301 Z: 7 9.355 1.730 0.569 0.696 1.000 0.500 N 1.177 7 residues pruned to eliminate duplicates Z: 6 9.444 1.755 0.630 0.751 1.000 0.800 N 1.180 5 residues pruned to eliminate duplicates Z: 7 6.691 1.597 0.444 0.612 1.000 0.500 CB 1.065 7 residues pruned to eliminate duplicates Z: 11 15.001 2.043 0.471 0.561 1.000 0.400 CB 1.488 11 residues pruned to eliminate duplicates Z: 6 4.016 1.753 -0.108 0.399 1.000 0.600 C 1.278 6 residues pruned to eliminate duplicates Z: 10 13.994 2.139 0.213 0.721 0.889 0.778 CB 1.657 10 residues pruned to eliminate duplicates Z: 11 10.283 2.111 0.186 0.481 0.900 0.400 CB 1.472 14 residues pruned to eliminate duplicates Z: 8 15.770 2.207 0.268 0.798 1.000 1.000 CB 1.641 8 residues pruned to eliminate duplicates Z: 8 11.313 2.169 0.327 0.576 1.000 0.571 CB 1.380 8 residues pruned to eliminate duplicates Z: 16 9.383 2.062 0.103 0.433 0.800 0.533 CB 1.426 16 residues pruned to eliminate duplicates Z: 13 14.638 2.078 0.514 0.533 1.000 0.500 CB 1.300 17 residues pruned to eliminate duplicates Z: 11 13.711 2.027 0.549 0.547 0.900 0.600 CB 1.466 11 residues pruned to eliminate duplicates Z: 19 11.842 1.979 0.170 0.434 0.944 0.389 CB 1.366 25 residues pruned to eliminate duplicates Z: 6 3.483 1.597 0.769 0.292 0.800 0.600 N 0.870 6 residues pruned to eliminate duplicates Z: 18 11.301 2.020 0.306 0.419 0.882 0.529 CB 1.282 18 residues pruned to eliminate duplicates Z: 7 3.702 1.641 -0.070 0.562 1.000 0.167 CB 0.933 Z: 10 15.436 2.086 0.342 0.723 0.889 0.667 CB 1.690 10 residues pruned to eliminate duplicates Z: 16 13.179 2.013 0.345 0.431 0.933 0.267 CB 1.446 11 residues pruned to eliminate duplicates Z: 10 16.581 2.260 0.262 0.840 1.000 0.667 CB 1.446 10 residues pruned to eliminate duplicates Z: 10 19.203 2.374 0.438 0.519 1.000 0.444 CB 1.840 10 residues pruned to eliminate duplicates Z: 10 15.569 2.402 0.225 0.548 0.889 0.556 CB 1.893 10 residues pruned to eliminate duplicates Z: 8 21.791 2.611 0.446 0.625 1.000 0.571 CB 1.939 9 residues pruned to eliminate duplicates Z: 11 10.680 2.067 0.164 0.676 0.800 0.700 CB 1.492 11 residues pruned to eliminate duplicates Z: 10 14.610 2.407 0.217 0.515 0.889 0.333 CB 1.843 10 residues pruned to eliminate duplicates Z: 9 15.937 2.487 0.378 0.535 0.875 0.500 CB 1.815 9 residues pruned to eliminate duplicates Z: 12 10.903 2.204 0.268 0.439 0.818 0.545 CB 1.530 12 residues pruned to eliminate duplicates Z: 10 17.288 2.288 0.459 0.513 1.000 0.556 N 1.704 16 residues pruned to eliminate duplicates Z: 13 16.638 2.049 0.547 0.771 0.917 0.500 CB 1.301 13 residues pruned to eliminate duplicates Z: 13 11.442 2.044 0.565 0.565 0.667 0.250 CB 1.455 13 residues pruned to eliminate duplicates Z: 11 22.488 2.180 0.821 0.846 0.900 0.400 N 1.479 11 residues pruned to eliminate duplicates Z: 12 16.449 2.108 0.758 0.666 0.818 0.273 CB 1.403 12 residues pruned to eliminate duplicates Z: 12 20.677 2.093 0.933 0.649 0.818 0.455 CB 1.638 12 residues pruned to eliminate duplicates Z: 15 15.191 1.949 0.514 0.640 0.929 0.429 CB 1.300 15 residues pruned to eliminate duplicates Z: 11 22.832 2.220 0.702 0.742 0.900 0.500 CB 1.710 11 residues pruned to eliminate duplicates Z: 11 15.591 2.111 0.517 0.628 0.800 0.300 N 1.705 11 residues pruned to eliminate duplicates Z: 12 17.739 2.190 0.514 0.630 0.818 0.727 CB 1.745 12 residues pruned to eliminate duplicates Z: 10 20.224 2.204 0.469 0.887 0.889 0.889 CB 1.689 10 residues pruned to eliminate duplicates Z: 13 17.765 1.893 0.775 0.672 0.917 0.667 CB 1.421 13 residues pruned to eliminate duplicates Z: 12 5.545 1.931 0.038 0.340 0.727 0.545 CB 1.365 6 residues pruned to eliminate duplicates Z: 10 12.916 2.098 0.399 0.742 1.000 1.000 CB 1.181 10 residues pruned to eliminate duplicates Z: 10 10.861 1.927 0.450 0.713 0.889 0.889 CB 1.202 10 residues pruned to eliminate duplicates Z: 13 7.225 1.835 0.396 0.352 0.667 0.417 CB 1.433 13 residues pruned to eliminate duplicates Z: 11 9.145 2.021 0.280 0.608 0.800 0.600 CB 1.262 11 residues pruned to eliminate duplicates Z: 11 10.669 2.041 0.304 0.701 1.000 0.600 CB 1.055 11 residues pruned to eliminate duplicates Z: 12 12.021 2.034 0.406 0.772 1.000 1.000 CB 0.996 12 residues pruned to eliminate duplicates Z: 12 12.064 2.033 0.468 0.686 0.909 0.636 CB 1.130 29 residues pruned to eliminate duplicates Z: 9 13.250 1.877 0.558 0.849 1.000 0.875 CB 1.187 9 residues pruned to eliminate duplicates 103 residues left after pruning, divided into chains as follows: A: 11 B: 7 C: 6 D: 6 E: 9 F: 12 G: 7 H: 8 I: 17 J: 8 K: 12 CC for partial structure against native data = 14.49 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.618, Connect. = 0.734 for dens.mod. cycle 1 = 0.300, Contrast = 0.714, Connect. = 0.753 for dens.mod. cycle 2 = 0.300, Contrast = 0.760, Connect. = 0.776 for dens.mod. cycle 3 = 0.300, Contrast = 0.750, Connect. = 0.781 for dens.mod. cycle 4 = 0.300, Contrast = 0.742, Connect. = 0.784 for dens.mod. cycle 5 = 0.300, Contrast = 0.733, Connect. = 0.786 for dens.mod. cycle 6 = 0.300, Contrast = 0.727, Connect. = 0.789 for dens.mod. cycle 7 = 0.300, Contrast = 0.719, Connect. = 0.790 for dens.mod. cycle 8 = 0.300, Contrast = 0.713, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.708, Connect. = 0.793 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1121 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 277 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 16.165 2.133 0.125 0.801 0.909 0.727 CB 1.718 B: 9 4.293 2.031 0.032 0.742 0.875 0.750 CB 0.666 C: 10 11.881 2.009 0.161 0.833 1.000 0.889 CB 1.273 10 residues pruned to eliminate duplicates D: 6 6.713 1.831 0.147 0.870 1.000 1.000 CB 1.044 6 residues pruned to eliminate duplicates E: 7 9.772 1.905 0.106 0.799 1.000 1.000 CB 1.457 7 residues pruned to eliminate duplicates F: 6 11.334 2.297 0.433 0.844 1.000 0.600 CB 1.145 G: 10 8.917 1.795 0.492 0.600 0.778 0.444 CB 1.297 H: 6 4.120 1.831 -0.121 0.889 1.000 1.000 CB 0.824 6 residues pruned to eliminate duplicates I: 7 6.982 2.242 0.198 0.532 0.667 0.667 CB 1.543 J: 7 11.864 1.908 0.269 0.836 1.000 1.000 CB 1.497 7 residues pruned to eliminate duplicates K: 8 13.609 2.022 0.343 0.756 0.857 0.286 N 1.759 6 residues pruned to eliminate duplicates L: 9 15.526 2.154 0.415 0.731 0.875 0.750 O 1.672 8 residues pruned to eliminate duplicates M: 7 5.294 1.872 0.366 0.827 0.833 0.833 CB 0.765 N: 8 14.016 2.039 0.559 0.870 1.000 0.857 CB 1.217 O: 6 7.992 2.038 0.623 0.715 0.800 0.600 CB 1.112 6 residues pruned to eliminate duplicates P: 7 10.202 2.059 0.553 0.819 1.000 0.833 CB 0.987 7 residues pruned to eliminate duplicates Q: 8 3.734 2.033 0.170 0.405 0.571 0.571 CB 1.147 R: 6 3.734 1.699 -0.333 0.681 1.000 0.800 CB 1.248 4 residues pruned to eliminate duplicates S: 8 8.708 2.044 0.157 0.788 0.857 0.714 CB 1.261 8 residues pruned to eliminate duplicates T: 10 3.844 1.609 0.256 0.246 0.889 0.444 CB 0.956 U: 9 3.326 1.675 0.356 0.224 0.750 0.250 CB 0.953 5 residues pruned to eliminate duplicates V: 9 5.898 1.900 0.292 0.414 0.625 0.375 CB 1.487 8 residues pruned to eliminate duplicates W: 10 9.123 1.878 0.306 0.850 1.000 0.667 CB 0.918 X: 8 14.948 2.047 0.589 0.838 0.857 0.429 CB 1.514 Y: 6 7.300 1.895 0.672 0.624 0.800 0.600 CB 1.146 6 residues pruned to eliminate duplicates Z: 7 5.728 1.835 0.709 0.398 0.667 0.333 CB 1.245 Z: 15 5.888 1.830 -0.072 0.346 0.857 0.357 CB 1.277 15 residues pruned to eliminate duplicates Z: 11 5.844 2.005 0.233 0.386 0.700 0.700 CB 1.205 9 residues pruned to eliminate duplicates Z: 9 5.864 1.570 0.737 0.323 0.750 0.500 CB 1.231 Z: 10 10.710 1.836 0.343 0.641 0.889 0.444 CB 1.427 7 residues pruned to eliminate duplicates Z: 8 6.949 1.951 0.196 0.645 0.857 0.571 CB 1.147 8 residues pruned to eliminate duplicates Z: 8 6.080 1.650 0.015 0.579 1.000 0.571 O 1.272 8 residues pruned to eliminate duplicates Z: 12 21.390 1.819 0.912 0.796 1.000 0.455 CB 1.431 11 residues pruned to eliminate duplicates Z: 8 9.954 1.751 0.493 0.694 1.000 0.571 N 1.206 Z: 7 8.100 1.810 0.403 0.791 0.833 0.500 CB 1.210 7 residues pruned to eliminate duplicates Z: 9 2.855 1.550 0.542 0.204 0.750 0.500 CB 0.800 Z: 6 4.414 1.581 0.027 0.766 1.000 0.800 CB 0.960 Z: 6 2.861 1.703 0.358 0.420 1.000 0.600 O 0.601 Z: 9 10.144 2.040 0.063 0.777 1.000 0.500 CB 1.296 Z: 8 8.594 1.861 0.376 0.530 0.857 0.286 N 1.436 Z: 6 4.227 1.825 0.286 0.433 0.800 0.600 CB 1.079 Z: 12 3.548 1.529 0.157 0.238 0.909 0.545 CB 0.901 Z: 8 7.575 1.766 1.097 0.821 0.857 0.714 CB 0.683 8 residues pruned to eliminate duplicates Z: 6 2.447 1.228 0.901 0.709 0.800 0.400 CB 0.485 Z: 6 5.421 1.772 0.373 0.779 0.600 0.400 N 1.299 6 residues pruned to eliminate duplicates Z: 9 10.870 1.824 0.898 0.598 0.875 0.375 N 1.156 8 residues pruned to eliminate duplicates Z: 9 8.401 1.927 0.403 0.757 0.750 0.500 CB 1.165 9 residues pruned to eliminate duplicates Z: 8 6.872 1.786 0.381 0.484 0.714 0.143 N 1.498 8 residues pruned to eliminate duplicates Z: 7 5.172 1.572 0.326 0.418 0.833 0.333 CB 1.325 Z: 7 4.842 1.729 0.365 0.578 0.833 0.500 CB 0.932 7 residues pruned to eliminate duplicates 7 1.272 1.693 0.287 0.281 0.500 0.500 CB 0.610 ? Z: 8 2.916 1.402 0.562 0.261 0.714 0.429 N 0.926 Z: 7 4.860 1.708 0.601 0.308 0.833 0.500 N 1.077 Z: 6 2.395 1.525 0.627 0.297 0.600 0.400 CB 0.902 Z: 6 6.277 1.530 0.372 0.762 0.800 0.800 O 1.324 Z: 7 5.880 1.594 0.436 0.330 1.000 0.333 N 1.263 4 residues pruned to eliminate duplicates Z: 10 6.477 1.387 0.261 0.676 1.000 0.444 N 1.050 Z: 9 5.852 1.650 0.313 0.306 0.875 0.375 O 1.355 Z: 9 7.607 1.793 0.647 0.774 0.875 0.625 CB 0.817 Z: 10 16.302 2.058 0.513 0.806 0.889 0.444 CB 1.503 10 residues pruned to eliminate duplicates Z: 8 17.082 1.965 0.698 0.681 1.000 0.714 N 1.639 10 residues pruned to eliminate duplicates Z: 9 11.044 1.975 0.613 0.715 0.875 0.750 CB 1.153 12 residues pruned to eliminate duplicates Z: 7 3.610 1.764 0.840 0.252 0.500 0.333 O 1.208 Z: 10 5.900 1.791 0.349 0.759 0.778 0.778 CB 0.831 10 residues pruned to eliminate duplicates Z: 6 3.723 1.466 0.374 0.459 0.800 0.200 CB 1.077 Z: 6 2.431 1.530 0.173 0.297 0.600 0.400 N 1.266 Z: 8 2.639 1.934 -0.173 0.374 0.857 0.286 CB 0.833 8 residues pruned to eliminate duplicates Z: 12 5.472 1.696 0.390 0.310 0.909 0.636 CB 0.950 13 residues pruned to eliminate duplicates Z: 9 16.773 2.138 0.714 0.741 0.875 0.750 CB 1.490 9 residues pruned to eliminate duplicates Z: 10 11.855 2.149 0.333 0.761 1.000 0.556 CB 1.094 10 residues pruned to eliminate duplicates Z: 6 2.381 1.511 -0.206 0.468 0.800 0.600 O 1.146 6 residues pruned to eliminate duplicates Z: 9 12.648 1.888 0.437 0.812 1.000 0.625 CB 1.256 18 residues pruned to eliminate duplicates Z: 8 12.986 1.975 0.920 0.769 1.000 0.571 CB 1.019 8 residues pruned to eliminate duplicates Z: 8 4.684 1.385 0.728 0.453 0.714 0.571 O 1.087 Z: 6 6.985 1.791 0.076 0.592 1.000 0.600 C 1.484 Z: 11 10.346 2.130 0.269 0.542 0.900 0.500 CB 1.291 20 residues pruned to eliminate duplicates Z: 6 6.450 1.757 0.744 0.292 0.800 0.600 O 1.486 Z: 11 5.912 1.872 0.220 0.339 0.700 0.400 CB 1.393 Z: 15 7.758 2.064 -0.035 0.452 0.786 0.500 CB 1.392 25 residues pruned to eliminate duplicates Z: 8 10.604 2.034 0.161 0.701 1.000 0.429 CB 1.413 8 residues pruned to eliminate duplicates Z: 8 4.597 1.717 0.122 0.515 0.857 0.429 N 1.037 Z: 7 2.915 1.544 0.152 0.315 0.833 0.500 CB 0.985 Z: 9 5.278 1.485 0.720 0.371 0.750 0.375 CB 1.119 Z: 7 10.534 2.116 0.365 0.651 0.833 0.667 CB 1.553 8 residues pruned to eliminate duplicates Z: 8 3.315 1.497 0.887 0.272 0.714 0.429 N 0.805 Z: 6 2.463 1.832 0.326 0.199 0.600 0.400 CB 1.081 Z: 8 3.175 1.502 0.626 0.140 0.714 0.143 CB 1.075 Z: 7 2.014 1.551 0.742 0.095 0.500 0.167 CA 1.024 Z: 6 3.272 1.712 0.055 0.425 0.800 0.600 CB 1.095 Z: 9 3.684 1.696 0.200 0.332 0.750 0.375 CB 1.025 9 residues pruned to eliminate duplicates Z: 8 10.675 1.807 0.301 0.754 1.000 0.571 CB 1.369 8 residues pruned to eliminate duplicates Z: 8 3.865 1.576 0.250 0.668 0.857 0.571 CB 0.741 Z: 9 6.973 1.758 0.350 0.548 1.000 0.750 CB 0.991 Z: 8 3.983 1.648 0.158 0.467 0.857 0.286 CB 0.951 Using tripeptides from previous cycle as seeds Z: 9 4.602 1.851 0.705 0.261 0.500 0.250 CB 1.355 9 residues pruned to eliminate duplicates Z: 10 21.155 2.144 0.723 0.758 0.889 0.444 N 1.707 10 residues pruned to eliminate duplicates Z: 7 9.719 2.185 0.241 0.560 0.833 0.333 CB 1.657 7 residues pruned to eliminate duplicates Z: 10 17.551 2.173 0.713 0.683 0.778 0.333 N 1.709 10 residues pruned to eliminate duplicates Z: 10 17.164 2.147 0.480 0.722 0.889 0.222 CB 1.659 10 residues pruned to eliminate duplicates Z: 8 13.579 1.972 1.115 0.569 0.714 0.571 N 1.612 8 residues pruned to eliminate duplicates Z: 13 10.605 1.791 0.666 0.468 0.833 0.500 CB 1.272 13 residues pruned to eliminate duplicates Z: 12 15.910 1.822 0.602 0.664 0.909 0.636 N 1.554 12 residues pruned to eliminate duplicates Z: 11 20.486 1.914 0.905 0.748 1.000 0.600 CB 1.424 11 residues pruned to eliminate duplicates Z: 6 8.239 2.398 0.081 0.576 0.800 0.800 CB 1.652 Z: 6 8.370 1.610 0.546 0.743 1.000 0.400 N 1.210 Z: 9 13.459 2.129 0.288 0.644 1.000 0.625 CB 1.517 14 residues pruned to eliminate duplicates Z: 9 11.087 2.097 0.233 0.623 1.000 0.375 CB 1.350 10 residues pruned to eliminate duplicates Z: 10 10.138 1.961 0.338 0.605 0.889 0.556 CB 1.312 10 residues pruned to eliminate duplicates Z: 9 11.706 2.079 0.458 0.604 0.875 0.500 CB 1.412 9 residues pruned to eliminate duplicates Z: 9 12.458 2.044 0.213 0.666 1.000 0.375 CB 1.523 9 residues pruned to eliminate duplicates Z: 10 9.870 2.000 0.146 0.649 0.889 0.556 CB 1.405 10 residues pruned to eliminate duplicates Z: 10 10.016 1.993 0.318 0.564 0.889 0.444 CB 1.344 10 residues pruned to eliminate duplicates Z: 7 7.029 1.978 0.203 0.292 1.000 0.167 CB 1.523 9 residues pruned to eliminate duplicates Z: 9 14.541 2.334 0.130 0.737 0.875 0.250 CB 1.801 9 residues pruned to eliminate duplicates Z: 11 7.800 2.108 0.037 0.537 0.800 0.400 CB 1.360 11 residues pruned to eliminate duplicates Z: 7 6.830 2.114 0.169 0.521 0.833 0.333 CB 1.327 7 residues pruned to eliminate duplicates Z: 13 10.040 2.063 0.183 0.478 0.917 0.500 CB 1.325 11 residues pruned to eliminate duplicates Z: 12 22.426 2.215 0.386 0.821 1.000 0.545 CB 1.668 16 residues pruned to eliminate duplicates Z: 14 15.806 1.912 0.300 0.699 0.923 0.308 CB 1.594 14 residues pruned to eliminate duplicates Z: 10 12.008 2.008 0.616 0.466 0.778 0.444 CB 1.641 10 residues pruned to eliminate duplicates Z: 13 13.689 2.086 0.328 0.641 0.833 0.333 CB 1.499 13 residues pruned to eliminate duplicates Z: 9 9.871 1.938 0.475 0.686 0.875 0.500 CB 1.177 9 residues pruned to eliminate duplicates Z: 7 4.377 1.848 0.035 0.261 0.833 0.500 CB 1.472 7 residues pruned to eliminate duplicates Z: 6 4.914 1.957 0.002 0.397 0.800 0.400 N 1.561 6 residues pruned to eliminate duplicates Z: 6 8.578 1.784 0.386 0.551 1.000 0.600 O 1.476 Z: 8 9.635 1.863 0.377 0.724 0.857 0.571 N 1.354 8 residues pruned to eliminate duplicates Z: 8 9.125 1.786 0.326 0.683 0.857 0.429 N 1.437 8 residues pruned to eliminate duplicates Z: 10 7.993 1.693 0.498 0.505 0.778 0.333 N 1.344 8 residues pruned to eliminate duplicates Z: 7 6.615 1.795 0.319 0.702 0.833 0.667 N 1.139 7 residues pruned to eliminate duplicates Z: 6 3.413 1.620 0.332 0.481 0.800 0.400 N 0.901 6 residues pruned to eliminate duplicates Z: 11 4.706 1.502 0.709 0.121 0.900 0.400 CB 1.036 11 residues pruned to eliminate duplicates Z: 6 3.753 1.881 0.247 0.241 0.800 0.400 CB 1.206 6 residues pruned to eliminate duplicates Z: 17 10.668 2.004 0.365 0.455 1.000 0.375 CB 1.020 17 residues pruned to eliminate duplicates Z: 8 7.913 1.929 0.159 0.583 1.000 0.571 CB 1.235 8 residues pruned to eliminate duplicates Z: 8 10.632 2.136 0.049 0.759 0.857 0.571 CB 1.661 8 residues pruned to eliminate duplicates Z: 11 8.246 1.907 0.377 0.411 0.800 0.500 CB 1.363 11 residues pruned to eliminate duplicates Z: 12 9.596 1.933 -0.034 0.526 1.000 0.455 N 1.510 12 residues pruned to eliminate duplicates Z: 21 7.802 1.870 0.162 0.354 0.800 0.250 CB 1.175 21 residues pruned to eliminate duplicates Z: 16 10.900 1.991 0.241 0.433 0.933 0.333 CB 1.308 9 residues pruned to eliminate duplicates Z: 11 12.608 2.142 0.336 0.555 0.900 0.700 CB 1.467 11 residues pruned to eliminate duplicates Z: 10 3.353 1.974 0.049 0.338 0.778 0.333 CB 0.828 9 residues pruned to eliminate duplicates Z: 7 5.262 1.441 0.694 0.422 0.833 0.333 N 1.146 7 residues pruned to eliminate duplicates Z: 11 4.586 1.919 0.379 0.298 0.700 0.300 CB 0.981 10 residues pruned to eliminate duplicates Z: 9 16.183 2.157 0.402 0.788 1.000 0.875 CB 1.468 9 residues pruned to eliminate duplicates Z: 20 16.537 1.950 0.540 0.425 0.947 0.474 CB 1.441 17 residues pruned to eliminate duplicates Z: 9 19.751 2.230 0.549 0.731 1.000 0.625 CB 1.643 9 residues pruned to eliminate duplicates Z: 11 11.013 2.189 0.416 0.463 0.800 0.200 CB 1.458 11 residues pruned to eliminate duplicates Z: 9 14.263 2.443 0.550 0.548 0.750 0.250 CB 1.694 9 residues pruned to eliminate duplicates Z: 14 8.305 1.891 0.205 0.475 0.846 0.538 CB 1.225 14 residues pruned to eliminate duplicates Z: 8 8.691 2.097 0.226 0.424 0.857 0.714 CB 1.614 8 residues pruned to eliminate duplicates Z: 10 9.747 1.958 0.519 0.683 1.000 0.667 CB 0.924 10 residues pruned to eliminate duplicates Z: 11 14.624 2.159 0.230 0.681 1.000 0.800 CB 1.475 10 residues pruned to eliminate duplicates Z: 8 17.522 2.115 0.536 0.845 1.000 0.857 CB 1.516 8 residues pruned to eliminate duplicates Z: 11 11.082 2.132 0.129 0.521 1.000 0.600 CB 1.425 11 residues pruned to eliminate duplicates Z: 12 5.776 2.017 0.267 0.300 0.818 0.364 CB 1.041 12 residues pruned to eliminate duplicates Z: 12 10.742 1.996 0.345 0.518 0.909 0.818 CB 1.304 12 residues pruned to eliminate duplicates Z: 8 13.873 2.014 0.654 0.699 1.000 0.857 CB 1.313 8 residues pruned to eliminate duplicates Z: 11 9.483 2.018 0.394 0.419 0.900 0.500 CB 1.289 11 residues pruned to eliminate duplicates 109 residues left after pruning, divided into chains as follows: A: 12 B: 7 C: 6 D: 9 E: 12 F: 6 G: 10 H: 18 I: 18 J: 11 CC for partial structure against native data = 14.48 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.626, Connect. = 0.739 for dens.mod. cycle 1 = 0.300, Contrast = 0.718, Connect. = 0.756 for dens.mod. cycle 2 = 0.300, Contrast = 0.760, Connect. = 0.778 for dens.mod. cycle 3 = 0.300, Contrast = 0.743, Connect. = 0.782 for dens.mod. cycle 4 = 0.300, Contrast = 0.734, Connect. = 0.784 for dens.mod. cycle 5 = 0.300, Contrast = 0.724, Connect. = 0.786 for dens.mod. cycle 6 = 0.300, Contrast = 0.717, Connect. = 0.788 for dens.mod. cycle 7 = 0.300, Contrast = 0.710, Connect. = 0.790 for dens.mod. cycle 8 = 0.300, Contrast = 0.705, Connect. = 0.791 for dens.mod. cycle 9 = 0.300, Contrast = 0.700, Connect. = 0.792 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1124 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 268 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 9.508 1.801 0.351 0.695 0.750 0.333 N 1.259 B: 6 9.339 2.152 0.666 0.753 1.000 0.400 CB 0.930 C: 10 11.381 2.161 -0.098 0.872 1.000 0.778 CB 1.418 10 residues pruned to eliminate duplicates D: 9 11.496 2.060 0.308 0.794 0.875 0.625 N 1.332 11 residues pruned to eliminate duplicates E: 6 12.366 1.959 0.758 0.749 0.800 0.600 CB 1.606 8 residues pruned to eliminate duplicates F: 12 16.471 1.845 0.594 0.820 1.000 0.818 CB 1.279 G: 10 4.868 1.844 0.007 0.761 0.778 0.667 CB 0.891 6 residues pruned to eliminate duplicates H: 9 20.366 2.241 0.784 0.822 0.875 0.750 CB 1.557 I: 10 15.828 2.049 0.406 0.823 0.889 0.556 CB 1.557 11 residues pruned to eliminate duplicates J: 6 5.621 2.017 0.019 0.195 1.000 0.200 N 1.759 K: 10 16.142 2.146 0.641 0.841 0.778 0.556 CB 1.464 10 residues pruned to eliminate duplicates L: 6 2.250 1.665 0.995 0.219 0.600 0.600 CB 0.702 M: 11 12.777 1.907 0.250 0.762 1.000 0.600 CB 1.343 11 residues pruned to eliminate duplicates N: 9 3.913 1.471 0.226 0.405 0.750 0.375 N 1.130 O: 9 11.631 1.999 0.643 0.823 1.000 0.750 CB 0.946 P: 11 9.404 1.827 0.325 0.399 0.900 0.600 CB 1.517 Q: 8 4.939 1.742 0.680 0.203 0.714 0.571 CB 1.271 R: 12 12.768 1.906 0.574 0.765 0.909 0.636 CB 1.116 12 residues pruned to eliminate duplicates S: 6 6.979 1.714 0.306 0.762 1.000 0.600 CB 1.105 T: 6 3.122 1.332 0.144 0.700 0.800 0.800 N 0.955 U: 6 2.826 1.302 0.648 0.453 0.800 0.600 N 0.773 5 residues pruned to eliminate duplicates V: 13 13.250 1.877 0.610 0.843 0.917 0.583 CB 1.028 11 residues pruned to eliminate duplicates W: 6 8.704 1.861 0.651 0.772 0.800 0.800 N 1.245 6 residues pruned to eliminate duplicates 6 0.187 1.899 0.621 0.789 1.000 0.400 CB 0.021 ? X: 6 10.221 1.841 0.632 0.832 1.000 0.800 N 1.142 Y: 11 8.537 2.133 -0.125 0.642 1.000 0.700 CB 1.267 Z: 13 14.266 1.788 0.426 0.799 0.917 0.667 CB 1.357 11 residues pruned to eliminate duplicates Z: 8 3.050 1.645 0.524 0.398 0.714 0.571 CB 0.717 7 residues pruned to eliminate duplicates Z: 6 7.767 1.765 0.264 0.609 1.000 0.800 CB 1.404 Z: 6 3.864 1.835 0.031 0.461 0.800 0.400 CB 1.188 Z: 8 5.209 1.861 0.139 0.500 0.714 0.571 CB 1.301 8 residues pruned to eliminate duplicates Z: 6 2.697 1.452 0.818 0.327 0.800 0.400 CB 0.691 Z: 7 12.996 1.762 1.095 0.831 1.000 0.500 CB 1.080 Z: 9 4.799 2.028 0.115 0.247 0.750 0.500 CB 1.340 9 residues pruned to eliminate duplicates Z: 6 8.152 2.035 0.299 0.559 1.000 0.800 CB 1.302 Z: 12 6.432 1.928 0.197 0.444 0.727 0.636 CB 1.223 12 residues pruned to eliminate duplicates Z: 11 8.270 1.858 0.581 0.801 1.000 0.500 CB 0.684 Z: 8 7.671 1.476 0.322 0.721 1.000 0.714 CB 1.217 7 residues pruned to eliminate duplicates Z: 9 13.138 2.071 0.246 0.783 1.000 0.625 CB 1.403 8 residues pruned to eliminate duplicates Z: 13 10.624 2.027 0.438 0.262 0.917 0.500 N 1.507 18 residues pruned to eliminate duplicates Z: 6 11.060 1.864 0.769 0.653 0.800 0.600 CB 1.626 6 residues pruned to eliminate duplicates Z: 12 16.391 1.868 1.006 0.738 0.909 0.455 CB 1.171 19 residues pruned to eliminate duplicates Z: 8 8.411 2.031 0.038 0.800 0.857 0.714 CB 1.353 Z: 10 18.059 1.777 1.178 0.848 0.889 0.889 CB 1.298 13 residues pruned to eliminate duplicates 6 0.903 1.767 0.109 0.779 0.800 0.800 CB 0.201 ? Z: 9 10.894 1.771 1.220 0.841 0.750 0.625 CB 0.974 9 residues pruned to eliminate duplicates Z: 8 4.813 1.842 0.101 0.397 0.857 0.857 CB 1.166 6 residues pruned to eliminate duplicates Z: 6 5.750 1.868 0.245 0.449 1.000 0.600 CB 1.165 5 residues pruned to eliminate duplicates Z: 6 6.235 1.539 0.461 0.701 1.000 0.400 CB 1.032 Z: 7 5.290 1.691 0.295 0.574 0.667 0.500 N 1.377 7 residues pruned to eliminate duplicates Z: 10 3.763 1.773 0.211 0.398 0.778 0.444 CB 0.837 Z: 6 4.739 1.732 0.397 0.445 1.000 0.400 CB 0.927 Z: 6 4.461 1.622 0.389 0.747 1.000 0.600 CB 0.710 6 residues pruned to eliminate duplicates Z: 12 5.403 1.637 0.434 0.303 0.636 0.364 CB 1.357 Z: 9 5.492 1.917 0.204 0.391 0.875 0.750 CB 1.079 Z: 11 6.957 1.884 0.587 0.837 0.900 0.800 CB 0.611 11 residues pruned to eliminate duplicates Z: 6 6.074 1.880 0.099 0.742 1.000 0.800 CB 1.059 Z: 7 10.188 1.821 0.993 0.600 0.833 0.500 CB 1.250 7 residues pruned to eliminate duplicates Z: 12 12.541 2.075 0.254 0.366 1.000 0.273 CB 1.679 12 residues pruned to eliminate duplicates Z: 15 5.651 1.858 0.022 0.297 0.786 0.357 N 1.270 Z: 10 4.065 1.562 0.586 0.262 0.778 0.333 CB 0.924 Z: 10 10.530 1.813 0.413 0.716 0.889 0.556 CB 1.267 12 residues pruned to eliminate duplicates Z: 12 13.458 1.913 0.311 0.718 0.909 0.545 N 1.461 10 residues pruned to eliminate duplicates Z: 7 9.665 2.146 0.495 0.561 0.833 0.833 CB 1.391 6 residues pruned to eliminate duplicates Z: 9 12.572 1.902 0.613 0.825 1.000 0.625 CB 1.094 8 residues pruned to eliminate duplicates 6 1.482 1.491 0.419 0.324 0.400 0.400 N 0.951 ? Z: 6 7.266 1.526 0.474 0.849 1.000 1.000 N 1.070 Z: 6 3.122 1.706 -0.044 0.290 0.800 0.200 CB 1.355 6 1.688 1.707 -0.180 0.491 0.800 0.600 CB 0.680 ? Z: 16 7.281 1.661 0.564 0.235 0.800 0.333 CB 1.231 10 residues pruned to eliminate duplicates Z: 11 2.763 1.396 0.203 0.305 0.700 0.400 N 0.923 Z: 6 6.827 1.669 0.371 0.601 1.000 0.600 CB 1.212 Z: 7 3.852 1.347 0.120 0.602 1.000 0.500 CB 0.946 Z: 11 4.697 1.740 0.341 0.532 0.600 0.500 CB 1.028 11 residues pruned to eliminate duplicates Z: 7 4.957 1.705 0.012 0.440 1.000 0.500 CB 1.247 6 residues pruned to eliminate duplicates Z: 10 4.549 1.682 0.294 0.271 0.778 0.444 CB 1.162 Z: 7 4.266 1.564 0.368 0.246 0.833 0.500 N 1.309 Z: 7 2.189 1.604 -0.201 0.398 1.000 0.833 CB 0.777 5 residues pruned to eliminate duplicates 6 1.326 1.263 0.922 0.296 0.400 0.400 CB 0.767 ? Z: 8 13.735 1.948 0.473 0.838 1.000 1.000 CB 1.353 7 residues pruned to eliminate duplicates Z: 9 4.863 1.764 0.502 0.191 0.750 0.500 CB 1.252 Z: 7 2.298 1.129 0.510 0.300 0.833 0.333 O 0.825 Z: 11 3.589 1.747 -0.032 0.409 0.700 0.300 CB 1.055 7 1.833 1.402 0.155 0.247 0.667 0.667 CB 0.929 ? Z: 10 4.110 1.889 -0.227 0.316 0.778 0.444 CB 1.478 12 residues pruned to eliminate duplicates 7 1.733 1.575 0.131 0.226 0.667 0.333 CB 0.820 ? Using tripeptides from previous cycle as seeds Z: 14 20.305 1.831 0.861 0.837 0.923 0.462 CB 1.340 11 residues pruned to eliminate duplicates Z: 13 16.780 1.850 0.589 0.751 1.000 0.417 CB 1.317 13 residues pruned to eliminate duplicates Z: 11 17.873 2.103 0.644 0.675 0.900 0.400 CB 1.547 11 residues pruned to eliminate duplicates Z: 12 18.641 2.028 0.764 0.681 1.000 0.545 CB 1.330 12 residues pruned to eliminate duplicates Z: 11 19.090 2.066 0.918 0.804 0.800 0.600 CB 1.460 11 residues pruned to eliminate duplicates Z: 11 11.835 1.951 0.750 0.641 0.700 0.400 CB 1.373 11 residues pruned to eliminate duplicates Z: 10 15.686 2.015 1.021 0.780 0.778 0.556 CB 1.290 10 residues pruned to eliminate duplicates Z: 9 14.701 2.073 1.235 0.612 0.625 0.500 CB 1.614 9 residues pruned to eliminate duplicates Z: 8 18.236 1.958 1.344 0.716 0.857 0.571 N 1.441 8 residues pruned to eliminate duplicates Z: 7 10.037 2.099 1.204 0.618 0.667 0.667 CB 1.189 7 residues pruned to eliminate duplicates Z: 10 4.477 1.559 0.312 0.230 0.889 0.444 CB 1.125 8 residues pruned to eliminate duplicates Z: 6 7.310 1.666 0.301 0.729 1.000 0.800 CB 1.228 12 residues pruned to eliminate duplicates Z: 9 10.661 1.990 0.178 0.634 1.000 0.625 CB 1.417 9 residues pruned to eliminate duplicates Z: 11 12.097 1.786 0.515 0.606 1.000 0.400 CB 1.279 10 residues pruned to eliminate duplicates Z: 9 13.327 1.915 0.435 0.705 1.000 0.750 CB 1.423 9 residues pruned to eliminate duplicates Z: 8 9.325 2.026 0.330 0.609 0.857 0.857 CB 1.375 8 residues pruned to eliminate duplicates Z: 9 9.570 1.959 0.302 0.589 0.875 0.250 CB 1.392 9 residues pruned to eliminate duplicates Z: 10 8.556 1.925 0.181 0.562 1.000 0.778 CB 1.181 8 residues pruned to eliminate duplicates Z: 9 12.652 1.941 0.381 0.662 1.000 0.500 CB 1.437 9 residues pruned to eliminate duplicates Z: 12 7.747 2.128 -0.021 0.518 0.818 0.455 CB 1.346 12 residues pruned to eliminate duplicates Z: 12 9.057 2.017 0.056 0.553 0.909 0.364 CB 1.340 12 residues pruned to eliminate duplicates Z: 11 10.979 2.116 0.144 0.594 0.900 0.500 CB 1.456 10 residues pruned to eliminate duplicates Z: 11 9.015 1.932 0.084 0.694 0.800 0.400 CB 1.426 11 residues pruned to eliminate duplicates Z: 13 18.353 2.051 0.444 0.671 1.000 0.417 CB 1.528 14 residues pruned to eliminate duplicates Z: 10 17.344 2.272 0.439 0.775 0.889 0.333 CB 1.560 10 residues pruned to eliminate duplicates Z: 6 9.763 2.206 0.758 0.592 0.600 0.400 N 1.718 6 residues pruned to eliminate duplicates Z: 8 11.845 2.031 0.731 0.593 0.857 0.571 N 1.358 8 residues pruned to eliminate duplicates Z: 9 10.930 1.921 0.743 0.521 0.750 0.375 N 1.507 9 residues pruned to eliminate duplicates Z: 9 15.061 1.861 0.689 0.737 1.000 0.500 CB 1.370 7 residues pruned to eliminate duplicates Z: 10 5.131 1.459 0.215 0.426 0.889 0.444 N 1.172 10 residues pruned to eliminate duplicates Z: 10 5.708 1.810 0.319 0.320 0.778 0.333 CB 1.250 17 residues pruned to eliminate duplicates Z: 8 10.635 1.494 0.698 0.740 1.000 0.857 CB 1.278 12 residues pruned to eliminate duplicates Z: 8 9.336 1.473 0.530 0.733 1.000 0.714 CB 1.270 8 residues pruned to eliminate duplicates Z: 6 2.467 1.729 0.436 0.166 0.600 0.200 N 1.113 6 residues pruned to eliminate duplicates Z: 7 7.399 1.867 0.300 0.405 1.000 0.500 N 1.376 5 residues pruned to eliminate duplicates Z: 6 4.015 1.743 0.556 0.658 0.800 0.400 N 0.715 6 residues pruned to eliminate duplicates Z: 9 6.065 1.814 0.516 0.526 0.625 0.250 N 1.216 8 residues pruned to eliminate duplicates Z: 9 6.097 1.814 0.085 0.512 0.875 0.375 N 1.237 9 residues pruned to eliminate duplicates Z: 7 7.129 1.881 0.638 0.541 0.667 0.500 N 1.361 7 residues pruned to eliminate duplicates Z: 7 2.403 1.704 0.294 0.164 0.667 0.333 CB 1.005 Z: 7 3.039 1.733 0.274 0.275 0.500 0.333 N 1.450 7 residues pruned to eliminate duplicates Z: 8 5.488 2.022 0.464 0.349 0.714 0.286 N 1.155 14 residues pruned to eliminate duplicates Z: 8 6.122 1.958 0.367 0.348 0.714 0.286 CB 1.427 8 residues pruned to eliminate duplicates Z: 10 8.536 1.990 0.534 0.553 1.000 0.556 CB 0.885 6 residues pruned to eliminate duplicates Z: 8 10.560 1.864 0.244 0.612 1.000 0.571 CB 1.548 8 residues pruned to eliminate duplicates Z: 13 8.930 1.931 0.076 0.373 0.917 0.333 N 1.549 32 residues pruned to eliminate duplicates Z: 11 10.377 1.611 0.314 0.771 1.000 0.600 CB 1.220 11 residues pruned to eliminate duplicates Z: 7 3.134 1.794 0.048 0.186 0.833 0.500 CA 1.191 7 residues pruned to eliminate duplicates Z: 11 10.348 2.081 0.169 0.423 0.900 0.400 CB 1.618 11 residues pruned to eliminate duplicates Z: 6 6.803 1.838 0.208 0.397 1.000 0.800 CB 1.527 6 residues pruned to eliminate duplicates Z: 11 7.406 1.890 0.539 0.465 0.700 0.300 N 1.192 11 residues pruned to eliminate duplicates Z: 10 7.223 1.920 0.393 0.322 0.778 0.333 CB 1.408 10 residues pruned to eliminate duplicates Z: 12 10.524 2.068 0.329 0.367 0.818 0.455 CB 1.627 12 residues pruned to eliminate duplicates Z: 11 6.495 2.052 0.015 0.352 0.800 0.400 N 1.446 11 residues pruned to eliminate duplicates Z: 16 21.560 2.192 0.473 0.520 1.000 0.467 CB 1.690 16 residues pruned to eliminate duplicates Z: 10 16.562 2.164 0.413 0.736 0.889 0.667 CB 1.643 10 residues pruned to eliminate duplicates Z: 16 17.164 2.214 0.169 0.540 1.000 0.467 CB 1.646 16 residues pruned to eliminate duplicates Z: 19 19.567 2.090 0.308 0.503 1.000 0.556 CB 1.681 19 residues pruned to eliminate duplicates Z: 19 17.303 2.076 0.448 0.443 0.889 0.389 CB 1.618 19 residues pruned to eliminate duplicates Z: 17 18.975 2.202 0.436 0.517 1.000 0.375 CB 1.474 17 residues pruned to eliminate duplicates Z: 11 21.140 2.116 0.775 0.694 0.900 0.500 CB 1.657 11 residues pruned to eliminate duplicates Z: 11 6.043 1.852 0.524 0.495 0.600 0.200 CB 1.135 11 residues pruned to eliminate duplicates Z: 7 5.955 2.142 -0.061 0.466 1.000 0.667 CB 1.251 8 residues pruned to eliminate duplicates Z: 9 10.786 2.126 0.310 0.730 1.000 0.875 CB 1.113 10 residues pruned to eliminate duplicates Z: 9 10.389 1.890 0.605 0.682 0.875 0.750 CB 1.171 7 residues pruned to eliminate duplicates Z: 7 10.996 1.887 0.424 0.829 1.000 1.000 CB 1.257 7 residues pruned to eliminate duplicates Z: 9 9.750 2.262 0.231 0.549 0.875 0.625 CB 1.349 10 residues pruned to eliminate duplicates Z: 8 7.770 2.043 0.273 0.777 0.714 0.714 CB 1.238 8 residues pruned to eliminate duplicates Z: 11 7.673 2.125 0.217 0.441 0.900 0.500 CB 1.109 10 residues pruned to eliminate duplicates Z: 8 13.095 2.034 0.461 0.720 1.000 0.571 CB 1.365 10 residues pruned to eliminate duplicates Z: 9 16.545 2.111 0.584 0.748 1.000 0.750 CB 1.402 9 residues pruned to eliminate duplicates 103 residues left after pruning, divided into chains as follows: A: 14 B: 6 C: 12 D: 15 E: 9 F: 9 G: 11 H: 17 I: 10 CC for partial structure against native data = 12.78 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.619, Connect. = 0.729 for dens.mod. cycle 1 = 0.300, Contrast = 0.721, Connect. = 0.753 for dens.mod. cycle 2 = 0.300, Contrast = 0.757, Connect. = 0.775 for dens.mod. cycle 3 = 0.300, Contrast = 0.745, Connect. = 0.780 for dens.mod. cycle 4 = 0.300, Contrast = 0.735, Connect. = 0.784 for dens.mod. cycle 5 = 0.300, Contrast = 0.725, Connect. = 0.786 for dens.mod. cycle 6 = 0.300, Contrast = 0.718, Connect. = 0.789 for dens.mod. cycle 7 = 0.300, Contrast = 0.711, Connect. = 0.790 for dens.mod. cycle 8 = 0.300, Contrast = 0.707, Connect. = 0.791 for dens.mod. cycle 9 = 0.300, Contrast = 0.702, Connect. = 0.792 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1155 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 268 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 13.277 2.294 0.035 0.814 0.889 0.556 CB 1.595 B: 9 13.175 2.326 0.335 0.806 0.750 0.500 CB 1.532 10 residues pruned to eliminate duplicates C: 9 10.976 2.212 0.085 0.722 0.875 0.500 CB 1.512 7 residues pruned to eliminate duplicates D: 12 19.356 2.214 0.398 0.690 1.000 0.455 CB 1.585 11 residues pruned to eliminate duplicates E: 13 15.086 2.155 0.601 0.711 0.667 0.500 CB 1.563 F: 8 22.616 2.158 0.713 0.830 1.000 0.857 CB 1.738 G: 10 16.472 2.002 0.496 0.747 1.000 0.667 CB 1.470 9 residues pruned to eliminate duplicates H: 9 12.798 2.083 0.399 0.727 0.875 0.750 CB 1.446 9 residues pruned to eliminate duplicates I: 7 18.054 2.142 0.671 0.734 1.000 0.167 N 1.669 7 residues pruned to eliminate duplicates J: 8 4.831 1.869 0.067 0.857 0.857 0.714 CB 0.788 K: 11 7.517 1.947 0.146 0.468 0.800 0.300 N 1.376 L: 15 12.001 1.866 0.622 0.709 0.786 0.500 CB 1.116 14 residues pruned to eliminate duplicates M: 12 13.349 1.913 0.739 0.839 0.909 0.727 CB 0.994 14 residues pruned to eliminate duplicates N: 10 14.974 2.132 0.565 0.835 0.889 0.667 CB 1.261 9 residues pruned to eliminate duplicates O: 7 18.928 2.341 0.424 0.854 1.000 1.000 CB 1.711 7 residues pruned to eliminate duplicates P: 12 10.427 1.826 0.511 0.707 0.818 0.455 CB 1.154 12 residues pruned to eliminate duplicates Q: 9 15.695 2.041 0.706 0.749 1.000 1.000 CB 1.276 10 residues pruned to eliminate duplicates R: 9 16.625 2.058 0.592 0.874 1.000 0.875 CB 1.306 10 residues pruned to eliminate duplicates S: 15 6.902 1.945 0.452 0.402 0.571 0.357 CB 1.268 18 residues pruned to eliminate duplicates T: 11 11.186 1.981 0.247 0.647 0.900 0.500 CB 1.388 9 residues pruned to eliminate duplicates U: 6 4.533 1.585 1.076 0.438 0.600 0.600 N 1.095 V: 9 9.771 2.013 0.356 0.709 1.000 0.250 CB 1.047 W: 6 4.904 1.736 0.869 0.322 0.800 0.400 CB 1.028 X: 7 11.636 2.212 0.618 0.784 1.000 0.833 CB 1.033 Y: 9 5.083 2.219 -0.216 0.852 1.000 0.875 CB 0.764 Z: 12 17.136 1.892 0.966 0.818 1.000 0.727 CB 1.053 12 residues pruned to eliminate duplicates Z: 6 8.459 1.980 0.321 0.508 1.000 0.800 CB 1.435 Z: 6 6.553 1.988 0.868 0.298 0.800 0.600 CB 1.237 Z: 10 13.175 1.813 1.216 0.915 0.889 0.556 CB 0.869 10 residues pruned to eliminate duplicates Z: 7 8.451 1.688 0.254 0.725 1.000 1.000 CB 1.330 Z: 10 11.116 1.908 0.220 0.683 1.000 0.556 CB 1.345 9 residues pruned to eliminate duplicates Z: 7 4.249 1.818 0.534 0.257 0.833 0.667 CB 0.985 Z: 9 4.979 1.719 0.878 0.344 0.625 0.250 N 1.033 Z: 6 3.028 1.878 0.028 0.772 0.800 0.800 CB 0.689 Z: 9 9.616 1.957 0.605 0.583 0.875 0.500 CB 1.143 9 residues pruned to eliminate duplicates Z: 8 9.745 1.586 0.369 0.773 1.000 0.857 N 1.332 7 residues pruned to eliminate duplicates Z: 11 13.390 1.869 0.478 0.676 1.000 0.800 CB 1.303 11 residues pruned to eliminate duplicates Z: 6 8.080 1.781 0.007 0.845 1.000 0.800 C 1.498 Z: 9 2.787 1.566 0.398 0.190 0.750 0.625 O 0.869 Z: 9 5.870 1.851 0.388 0.506 0.625 0.625 N 1.284 9 residues pruned to eliminate duplicates Z: 6 5.270 1.879 0.395 0.794 0.800 0.600 CB 0.868 Z: 6 3.469 1.575 0.282 0.505 0.800 0.600 CB 0.956 Z: 8 8.230 1.891 0.407 0.655 0.714 0.286 O 1.417 6 residues pruned to eliminate duplicates Z: 7 3.148 1.715 0.382 0.116 0.667 0.333 N 1.320 Z: 7 2.979 2.014 0.168 0.363 0.667 0.667 CB 0.898 Z: 6 3.209 1.569 0.159 0.462 0.800 0.600 O 1.025 Z: 7 7.404 2.066 0.438 0.834 0.833 0.667 CB 0.915 6 residues pruned to eliminate duplicates 7 0.888 1.573 0.772 0.438 0.667 0.500 CB 0.208 ? Z: 6 4.525 1.832 0.076 0.832 0.800 0.800 CB 0.964 Z: 10 4.101 1.721 0.529 0.195 0.667 0.556 CB 1.122 Z: 8 9.107 1.693 0.667 0.702 0.857 0.571 O 1.184 12 residues pruned to eliminate duplicates Z: 6 11.630 1.983 0.679 0.789 1.000 0.600 CB 1.212 6 residues pruned to eliminate duplicates Z: 6 4.751 1.931 0.062 0.385 1.000 0.800 CB 1.170 6 residues pruned to eliminate duplicates Z: 6 3.112 1.839 0.472 0.298 0.800 0.600 CB 0.806 6 1.783 1.645 0.425 0.100 0.400 0.400 CB 1.417 ? Z: 9 4.957 1.571 0.388 0.432 0.750 0.375 CB 1.150 Z: 10 8.341 1.677 0.607 0.463 0.889 0.556 CB 1.206 Z: 7 4.786 1.850 0.661 0.336 0.667 0.167 CB 1.141 Z: 9 8.649 2.236 -0.070 0.689 0.750 0.500 CB 1.648 9 residues pruned to eliminate duplicates Z: 7 6.814 1.767 0.320 0.591 1.000 0.500 CB 1.094 7 residues pruned to eliminate duplicates Z: 9 4.364 1.525 0.541 0.235 0.750 0.250 O 1.192 8 residues pruned to eliminate duplicates Z: 7 3.705 1.739 0.528 0.161 0.667 0.500 CB 1.291 Z: 15 9.637 1.876 0.418 0.387 0.786 0.429 N 1.390 15 residues pruned to eliminate duplicates Z: 6 4.201 1.427 0.547 0.441 0.800 0.600 O 1.131 6 1.192 1.102 0.396 0.760 0.800 0.600 CB 0.344 ? Z: 7 2.323 1.452 -0.301 0.343 1.000 0.833 O 1.108 Z: 8 6.616 1.904 -0.097 0.751 1.000 0.714 CB 1.161 6 residues pruned to eliminate duplicates Z: 14 8.558 2.050 0.556 0.418 0.692 0.308 CB 1.171 13 residues pruned to eliminate duplicates 7 1.460 1.450 0.294 0.248 0.667 0.500 N 0.637 ? Z: 7 3.475 1.772 -0.152 0.529 0.833 0.500 N 1.100 Z: 8 3.730 1.789 0.345 0.217 0.714 0.286 CB 1.143 Z: 8 4.733 1.938 0.212 0.352 0.571 0.429 CB 1.566 16 residues pruned to eliminate duplicates Z: 8 7.122 1.361 0.871 0.596 0.857 0.571 CA 1.125 Z: 6 3.596 1.376 0.356 0.773 0.800 0.600 CB 0.846 Z: 6 2.475 1.646 0.110 0.523 0.600 0.400 O 0.987 6 residues pruned to eliminate duplicates Z: 9 6.863 1.487 0.683 0.684 0.875 0.375 CB 0.936 Z: 9 13.550 1.902 0.670 0.708 0.875 0.375 N 1.427 9 residues pruned to eliminate duplicates Z: 6 2.198 1.477 0.943 0.265 0.400 0.400 CB 1.120 Z: 13 10.439 1.947 0.491 0.410 0.750 0.500 CB 1.521 13 residues pruned to eliminate duplicates Z: 6 2.227 1.576 0.767 0.340 0.600 0.400 N 0.710 Z: 6 3.344 1.738 0.500 0.724 0.800 0.600 CB 0.586 Z: 11 4.109 1.556 0.646 0.315 0.500 0.300 CB 1.245 Z: 17 5.030 1.909 0.384 0.251 0.625 0.250 CB 1.014 17 residues pruned to eliminate duplicates Z: 7 3.473 1.488 0.617 0.303 0.667 0.500 N 1.100 Z: 7 4.374 1.689 0.305 0.231 0.833 0.667 CB 1.330 Z: 6 2.518 1.237 0.515 0.452 0.600 0.600 CA 1.051 Z: 8 3.319 1.638 0.765 0.170 0.571 0.286 N 1.134 5 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 12.954 2.060 0.675 0.423 0.833 0.500 CB 1.409 13 residues pruned to eliminate duplicates Z: 12 21.333 2.248 0.649 0.609 0.909 0.636 CB 1.722 12 residues pruned to eliminate duplicates Z: 15 25.705 1.960 0.709 0.841 1.000 0.571 CB 1.530 14 residues pruned to eliminate duplicates Z: 13 23.056 2.106 0.630 0.860 1.000 0.750 CB 1.425 13 residues pruned to eliminate duplicates Z: 13 20.882 2.123 0.684 0.681 0.917 0.500 CB 1.558 13 residues pruned to eliminate duplicates Z: 8 11.217 2.045 1.139 0.591 0.714 0.571 N 1.244 8 residues pruned to eliminate duplicates Z: 8 14.244 2.076 1.072 0.752 0.857 0.714 CB 1.166 8 residues pruned to eliminate duplicates Z: 8 9.852 2.116 1.070 0.570 0.714 0.571 N 1.113 8 residues pruned to eliminate duplicates Z: 8 11.372 2.025 1.074 0.687 0.857 0.714 CB 1.006 8 residues pruned to eliminate duplicates Z: 9 17.372 1.989 1.136 0.793 1.000 0.625 CB 1.118 9 residues pruned to eliminate duplicates Z: 10 11.624 1.876 1.264 0.675 0.778 0.667 CB 0.998 10 residues pruned to eliminate duplicates Z: 8 5.739 2.028 -0.034 0.403 0.857 0.143 CB 1.430 6 residues pruned to eliminate duplicates Z: 11 8.723 1.747 0.110 0.665 0.900 0.200 N 1.356 11 residues pruned to eliminate duplicates Z: 7 3.617 1.967 0.185 0.441 0.667 0.167 CB 1.010 7 residues pruned to eliminate duplicates Z: 11 7.606 2.030 0.183 0.577 0.800 0.400 CB 1.163 9 residues pruned to eliminate duplicates Z: 9 8.313 1.988 0.087 0.675 0.875 0.625 CB 1.322 9 residues pruned to eliminate duplicates Z: 12 8.292 1.931 -0.008 0.560 0.909 0.636 CB 1.355 12 residues pruned to eliminate duplicates Z: 9 4.224 1.718 0.177 0.357 0.875 0.500 CB 0.985 7 residues pruned to eliminate duplicates Z: 10 9.193 1.924 0.328 0.640 0.889 0.556 CB 1.184 13 residues pruned to eliminate duplicates Z: 7 3.538 1.986 0.226 0.337 0.833 0.167 CB 0.850 7 residues pruned to eliminate duplicates Z: 8 4.014 1.890 0.392 0.473 0.714 0.571 CB 0.830 8 residues pruned to eliminate duplicates Z: 10 4.775 2.305 0.293 0.155 0.556 0.111 CB 1.467 9 residues pruned to eliminate duplicates Z: 12 14.583 2.254 0.076 0.709 0.909 0.545 CB 1.651 12 residues pruned to eliminate duplicates Z: 10 15.715 2.411 0.130 0.658 0.889 0.444 CB 1.867 10 residues pruned to eliminate duplicates Z: 12 16.447 2.297 0.158 0.769 0.909 0.545 CB 1.615 12 residues pruned to eliminate duplicates Z: 6 10.157 2.320 0.341 0.696 0.800 0.400 N 1.525 6 residues pruned to eliminate duplicates Z: 7 5.881 2.332 -0.113 0.541 0.833 0.667 CB 1.337 7 residues pruned to eliminate duplicates Z: 10 16.690 2.366 0.260 0.655 0.889 0.556 CB 1.819 10 residues pruned to eliminate duplicates Z: 7 17.692 2.297 0.790 0.700 1.000 0.500 N 1.464 7 residues pruned to eliminate duplicates Z: 9 19.695 2.194 0.806 0.646 1.000 0.500 CB 1.533 9 residues pruned to eliminate duplicates Z: 12 13.691 2.036 0.782 0.494 0.727 0.364 N 1.573 12 residues pruned to eliminate duplicates Z: 9 12.793 2.200 0.644 0.624 0.750 0.500 CB 1.484 9 residues pruned to eliminate duplicates Z: 10 11.264 2.120 0.511 0.360 0.889 0.111 CB 1.533 10 residues pruned to eliminate duplicates Z: 6 10.958 1.830 0.514 0.630 1.000 0.600 CB 1.566 14 residues pruned to eliminate duplicates Z: 8 8.125 1.827 0.423 0.357 0.857 0.571 CB 1.608 8 residues pruned to eliminate duplicates Z: 7 8.099 1.887 0.433 0.448 0.833 0.833 CB 1.548 Z: 6 11.984 1.835 0.612 0.715 1.000 1.000 CB 1.491 6 residues pruned to eliminate duplicates Z: 7 10.901 1.718 0.600 0.632 1.000 0.833 N 1.430 7 residues pruned to eliminate duplicates Z: 8 6.378 1.570 0.670 0.579 0.857 0.286 N 0.994 7 residues pruned to eliminate duplicates Z: 8 2.769 1.387 0.545 0.647 0.857 0.286 N 0.497 8 residues pruned to eliminate duplicates Z: 7 5.111 1.707 0.559 0.543 0.667 0.500 N 1.128 7 residues pruned to eliminate duplicates Z: 7 3.506 1.535 0.192 0.473 1.000 0.667 N 0.804 7 residues pruned to eliminate duplicates Z: 6 3.272 1.779 -0.165 0.289 1.000 0.400 CB 1.248 5 residues pruned to eliminate duplicates Z: 9 9.591 2.072 0.308 0.479 0.750 0.500 CB 1.704 9 residues pruned to eliminate duplicates Z: 11 11.744 2.108 0.461 0.538 0.900 0.300 CB 1.291 11 residues pruned to eliminate duplicates Z: 9 14.363 2.226 0.283 0.657 0.875 0.375 CB 1.757 9 residues pruned to eliminate duplicates Z: 10 10.512 2.210 0.098 0.504 0.889 0.333 CB 1.618 10 residues pruned to eliminate duplicates Z: 10 11.979 2.219 0.231 0.502 0.889 0.444 CB 1.640 9 residues pruned to eliminate duplicates Z: 10 13.726 2.018 0.137 0.758 1.000 0.333 CB 1.585 9 residues pruned to eliminate duplicates Z: 11 10.087 1.999 0.236 0.534 1.000 0.500 CB 1.249 11 residues pruned to eliminate duplicates Z: 9 13.898 2.215 0.370 0.615 1.000 0.625 CB 1.452 11 residues pruned to eliminate duplicates Z: 6 4.906 1.630 0.209 0.330 1.000 0.600 N 1.343 6 residues pruned to eliminate duplicates Z: 14 8.923 1.978 0.224 0.442 0.769 0.462 CB 1.411 14 residues pruned to eliminate duplicates Z: 14 9.065 1.976 0.262 0.460 0.769 0.462 CB 1.365 14 residues pruned to eliminate duplicates Z: 15 7.684 1.981 0.235 0.375 0.714 0.429 CB 1.344 15 residues pruned to eliminate duplicates Z: 15 9.387 1.889 0.344 0.325 0.786 0.286 N 1.525 15 residues pruned to eliminate duplicates Z: 13 6.693 1.952 0.217 0.342 0.667 0.333 N 1.449 13 residues pruned to eliminate duplicates Z: 7 7.414 2.047 0.373 0.652 1.000 0.333 CB 0.935 7 residues pruned to eliminate duplicates Z: 8 10.813 1.965 0.537 0.776 0.857 0.286 CB 1.237 8 residues pruned to eliminate duplicates Z: 19 15.988 1.954 0.441 0.530 0.889 0.556 CB 1.462 18 residues pruned to eliminate duplicates Z: 11 14.048 2.011 0.398 0.647 0.900 0.600 CB 1.531 11 residues pruned to eliminate duplicates Z: 18 15.023 2.044 0.265 0.514 0.941 0.529 CB 1.477 18 residues pruned to eliminate duplicates Z: 19 14.490 2.025 0.283 0.512 0.833 0.500 CB 1.559 19 residues pruned to eliminate duplicates Z: 19 16.649 1.992 0.429 0.486 0.889 0.444 CB 1.573 19 residues pruned to eliminate duplicates Z: 11 11.612 1.950 0.503 0.738 0.900 0.400 CB 1.125 11 residues pruned to eliminate duplicates Z: 7 8.450 1.944 0.582 0.795 1.000 0.500 CB 0.866 6 residues pruned to eliminate duplicates Z: 7 10.643 1.902 0.713 0.825 1.000 0.833 CB 1.006 7 residues pruned to eliminate duplicates Z: 7 10.854 1.937 0.669 0.843 1.000 0.833 CB 1.020 7 residues pruned to eliminate duplicates Z: 7 10.346 1.915 0.525 0.860 1.000 0.833 CB 1.063 7 residues pruned to eliminate duplicates Z: 7 6.486 1.996 0.419 0.719 1.000 0.667 CB 0.767 6 residues pruned to eliminate duplicates Z: 7 12.515 1.872 0.883 0.861 1.000 1.000 CB 1.064 7 residues pruned to eliminate duplicates Z: 10 11.123 1.806 0.624 0.695 1.000 0.778 CB 1.058 8 residues pruned to eliminate duplicates 105 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 15 D: 11 E: 14 F: 7 G: 9 H: 8 I: 19 J: 10 CC for partial structure against native data = 13.89 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.584, Connect. = 0.732 for dens.mod. cycle 1 = 0.300, Contrast = 0.675, Connect. = 0.756 for dens.mod. cycle 2 = 0.300, Contrast = 0.725, Connect. = 0.778 for dens.mod. cycle 3 = 0.300, Contrast = 0.721, Connect. = 0.782 for dens.mod. cycle 4 = 0.300, Contrast = 0.717, Connect. = 0.786 for dens.mod. cycle 5 = 0.300, Contrast = 0.711, Connect. = 0.788 for dens.mod. cycle 6 = 0.300, Contrast = 0.706, Connect. = 0.790 for dens.mod. cycle 7 = 0.300, Contrast = 0.702, Connect. = 0.792 for dens.mod. cycle 8 = 0.300, Contrast = 0.697, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.694, Connect. = 0.794 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1142 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 271 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 18.884 2.173 0.539 0.767 1.000 0.625 N 1.576 B: 7 3.951 2.024 -0.117 0.631 0.833 0.500 CB 0.958 C: 10 15.583 1.975 0.419 0.671 1.000 0.667 CB 1.582 D: 17 14.650 1.996 0.283 0.487 0.938 0.500 CB 1.546 E: 15 15.807 2.140 0.616 0.806 0.643 0.571 CB 1.455 F: 16 24.498 2.021 0.815 0.844 0.933 0.467 CB 1.374 16 residues pruned to eliminate duplicates G: 16 23.798 2.007 0.858 0.818 1.000 0.667 CB 1.250 15 residues pruned to eliminate duplicates H: 8 11.069 1.908 0.064 0.800 1.000 0.571 O 1.586 8 residues pruned to eliminate duplicates I: 15 24.217 2.042 0.807 0.800 0.857 0.571 CB 1.575 16 residues pruned to eliminate duplicates J: 16 25.452 2.031 0.698 0.860 0.933 0.867 CB 1.501 16 residues pruned to eliminate duplicates K: 11 9.858 2.035 0.290 0.740 0.900 0.600 CB 1.064 L: 8 19.150 2.219 0.460 0.859 1.000 0.714 N 1.643 9 residues pruned to eliminate duplicates M: 9 15.181 2.182 0.413 0.698 1.000 0.250 CB 1.453 9 residues pruned to eliminate duplicates N: 13 27.439 2.204 0.831 0.852 1.000 0.750 CB 1.452 13 residues pruned to eliminate duplicates O: 8 16.365 2.241 0.626 0.694 0.857 0.571 CB 1.657 10 residues pruned to eliminate duplicates P: 9 15.227 1.983 0.818 0.820 0.875 0.500 CB 1.293 9 residues pruned to eliminate duplicates Q: 10 9.679 2.025 0.622 0.349 0.889 0.556 CB 1.302 R: 15 22.298 2.044 0.884 0.789 0.929 0.643 CB 1.293 15 residues pruned to eliminate duplicates S: 9 22.407 2.192 0.421 0.862 1.000 0.750 CB 1.867 8 residues pruned to eliminate duplicates T: 6 4.451 1.560 0.542 0.259 0.800 0.600 N 1.363 6 residues pruned to eliminate duplicates U: 12 14.870 1.947 0.340 0.744 1.000 0.545 CB 1.382 12 residues pruned to eliminate duplicates V: 8 13.820 2.081 0.512 0.643 1.000 0.571 CB 1.453 8 residues pruned to eliminate duplicates W: 6 7.102 2.320 0.313 0.532 0.800 0.400 CB 1.263 X: 13 10.107 1.930 0.298 0.539 0.833 0.417 N 1.345 13 residues pruned to eliminate duplicates Y: 7 9.626 2.027 -0.053 0.707 1.000 0.667 CB 1.697 Z: 7 5.205 1.949 0.242 0.452 1.000 0.500 CB 0.922 Z: 10 16.363 2.105 0.514 0.686 0.889 0.889 CB 1.624 10 residues pruned to eliminate duplicates Z: 12 7.925 1.973 0.270 0.390 0.727 0.364 N 1.473 12 residues pruned to eliminate duplicates Z: 6 3.664 1.927 0.279 0.211 0.600 0.400 O 1.558 Z: 8 7.026 1.749 0.048 0.812 1.000 0.714 CB 1.104 15 residues pruned to eliminate duplicates Z: 6 7.619 1.979 0.800 0.483 0.800 0.800 N 1.216 5 residues pruned to eliminate duplicates Z: 11 14.001 2.206 0.155 0.782 0.800 0.300 CB 1.695 7 residues pruned to eliminate duplicates Z: 6 9.546 1.837 0.351 0.783 1.000 0.600 N 1.341 Z: 11 7.986 1.955 -0.003 0.808 0.900 0.800 CB 1.101 17 residues pruned to eliminate duplicates Z: 9 13.869 2.105 0.426 0.744 1.000 0.750 CB 1.313 9 residues pruned to eliminate duplicates Z: 8 4.550 1.715 0.261 0.405 0.714 0.286 CB 1.230 Z: 8 6.323 1.942 0.485 0.772 0.857 0.857 CB 0.760 Z: 6 5.169 1.823 0.237 0.597 0.800 0.400 CB 1.168 Z: 8 18.810 2.164 1.022 0.685 0.857 0.714 N 1.600 9 residues pruned to eliminate duplicates Z: 7 3.430 2.067 0.163 0.434 0.667 0.333 CB 0.936 7 residues pruned to eliminate duplicates Z: 8 5.375 1.829 0.405 0.390 0.571 0.429 CB 1.555 8 residues pruned to eliminate duplicates Z: 12 13.673 1.947 0.434 0.744 0.909 0.636 CB 1.305 11 residues pruned to eliminate duplicates Z: 9 3.320 1.708 0.418 0.247 0.625 0.500 CB 1.038 9 residues pruned to eliminate duplicates Z: 10 10.806 2.034 0.551 0.407 0.889 0.667 CB 1.415 10 residues pruned to eliminate duplicates Z: 10 17.095 1.877 0.980 0.821 1.000 0.556 CB 1.161 10 residues pruned to eliminate duplicates Z: 11 9.801 1.978 0.510 0.810 0.800 0.700 CB 0.991 8 residues pruned to eliminate duplicates Z: 8 8.171 1.920 0.221 0.467 0.857 0.714 CB 1.589 7 residues pruned to eliminate duplicates Z: 9 5.424 1.931 0.204 0.565 0.750 0.625 CB 1.033 Z: 7 10.240 1.901 0.627 0.534 1.000 0.500 CB 1.307 9 residues pruned to eliminate duplicates Z: 10 13.229 2.061 0.347 0.681 0.889 0.556 CB 1.513 10 residues pruned to eliminate duplicates Z: 7 3.865 1.649 0.312 0.637 0.833 0.667 CB 0.769 Z: 9 7.328 1.903 0.014 0.661 1.000 0.500 CB 1.157 Z: 15 29.316 2.111 0.662 0.816 1.000 0.429 CB 1.697 15 residues pruned to eliminate duplicates Z: 8 3.085 1.731 0.332 0.218 0.857 0.714 CB 0.822 Z: 8 21.474 2.411 0.575 0.665 1.000 0.714 CB 1.835 9 residues pruned to eliminate duplicates Z: 8 3.066 1.666 0.275 0.208 0.714 0.286 CB 1.079 Z: 12 11.140 2.114 0.377 0.857 0.909 0.909 CB 0.935 10 residues pruned to eliminate duplicates Z: 9 11.526 1.943 0.788 0.566 0.750 0.375 C 1.467 9 residues pruned to eliminate duplicates Z: 6 3.947 1.703 -0.058 0.620 1.000 0.400 CB 0.982 Z: 6 3.303 1.497 0.572 0.799 0.800 0.600 CB 0.604 6 residues pruned to eliminate duplicates Z: 10 6.386 1.674 0.282 0.690 0.778 0.667 CB 1.072 Z: 23 12.393 1.890 0.190 0.550 0.818 0.409 CB 1.367 29 residues pruned to eliminate duplicates Z: 8 4.115 1.512 0.723 0.365 0.714 0.286 CB 0.967 Z: 13 4.486 1.718 0.300 0.224 0.833 0.333 CB 0.960 22 residues pruned to eliminate duplicates Z: 7 13.458 1.869 0.926 0.690 1.000 0.667 O 1.282 7 residues pruned to eliminate duplicates Z: 6 2.992 1.518 0.716 0.451 0.600 0.400 CB 0.900 Z: 10 5.360 1.825 -0.075 0.518 0.778 0.444 N 1.337 8 residues pruned to eliminate duplicates Z: 10 5.388 1.697 0.440 0.437 0.667 0.556 CB 1.176 10 residues pruned to eliminate duplicates Z: 14 6.772 1.857 0.186 0.351 0.846 0.462 CB 1.184 14 residues pruned to eliminate duplicates Z: 8 9.680 1.918 0.564 0.315 1.000 0.571 CB 1.496 8 residues pruned to eliminate duplicates Z: 16 18.196 2.171 0.364 0.573 0.933 0.533 CB 1.585 16 residues pruned to eliminate duplicates Z: 8 4.074 1.448 0.499 0.429 0.714 0.714 CB 1.070 Z: 15 8.147 1.811 0.499 0.410 0.714 0.500 N 1.233 12 residues pruned to eliminate duplicates Z: 9 8.690 2.064 0.984 0.396 0.500 0.375 N 1.675 9 residues pruned to eliminate duplicates Z: 9 4.110 1.550 0.410 0.354 0.750 0.375 O 1.038 Z: 6 2.597 1.660 0.032 0.434 0.600 0.600 CA 1.210 Z: 16 12.892 2.039 0.276 0.384 0.933 0.600 CB 1.550 19 residues pruned to eliminate duplicates Z: 7 11.776 2.029 0.488 0.821 1.000 0.667 CB 1.205 Z: 6 2.069 1.189 1.094 0.298 0.800 0.400 O 0.582 Z: 11 12.051 2.027 0.382 0.765 0.900 0.700 CB 1.195 Z: 7 3.728 1.572 0.846 0.406 0.667 0.500 CB 0.869 6 1.425 1.305 0.096 0.348 0.600 0.400 N 0.875 ? 7 1.971 1.640 -0.048 0.312 0.667 0.333 CB 0.953 ? Z: 6 6.608 1.573 0.525 0.453 1.000 0.800 CB 1.293 Z: 6 4.218 1.622 0.449 0.329 0.800 0.400 N 1.211 Z: 10 5.394 1.762 0.542 0.711 1.000 0.667 CB 0.546 Z: 7 4.575 1.762 0.507 0.529 0.667 0.667 CB 1.025 7 residues pruned to eliminate duplicates Z: 14 9.158 2.067 0.472 0.450 0.769 0.385 CB 1.141 13 residues pruned to eliminate duplicates Z: 10 5.069 1.812 0.131 0.415 0.778 0.556 CB 1.159 Z: 8 4.746 1.654 0.378 0.268 0.857 0.429 CB 1.195 Z: 6 7.471 1.811 0.444 0.631 0.800 0.600 CB 1.413 Z: 8 3.279 1.588 0.476 0.262 0.571 0.429 N 1.215 Z: 8 22.595 2.144 0.666 0.867 1.000 0.857 N 1.749 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 7.768 2.014 0.560 0.370 0.750 0.500 CB 1.340 9 residues pruned to eliminate duplicates Z: 10 8.926 2.037 0.479 0.332 0.889 0.444 CB 1.335 10 residues pruned to eliminate duplicates Z: 10 12.251 2.026 0.723 0.444 0.889 0.556 CB 1.395 18 residues pruned to eliminate duplicates Z: 6 3.995 1.366 0.447 0.387 1.000 0.600 CB 1.019 6 residues pruned to eliminate duplicates Z: 9 5.233 1.643 0.499 0.363 0.625 0.500 CB 1.393 14 residues pruned to eliminate duplicates Z: 8 2.966 1.383 0.667 0.275 0.571 0.286 CA 1.098 8 residues pruned to eliminate duplicates Z: 8 6.116 1.795 0.235 0.512 0.714 0.571 N 1.441 8 residues pruned to eliminate duplicates Z: 16 25.202 2.068 0.563 0.816 0.933 0.600 CB 1.640 16 residues pruned to eliminate duplicates Z: 8 5.936 1.922 0.530 0.359 0.714 0.143 CB 1.244 8 residues pruned to eliminate duplicates Z: 15 33.999 2.172 1.019 0.748 0.929 0.357 CB 1.788 15 residues pruned to eliminate duplicates Z: 17 27.391 1.977 0.723 0.811 0.938 0.500 CB 1.635 17 residues pruned to eliminate duplicates Z: 15 31.241 2.181 0.739 0.850 1.000 0.714 CB 1.630 15 residues pruned to eliminate duplicates Z: 15 29.740 2.141 0.663 0.804 1.000 0.571 CB 1.713 15 residues pruned to eliminate duplicates Z: 10 17.875 2.006 1.000 0.656 0.889 0.778 CB 1.446 10 residues pruned to eliminate duplicates Z: 8 13.169 2.032 0.991 0.666 0.714 0.429 N 1.477 8 residues pruned to eliminate duplicates Z: 10 19.537 2.072 0.976 0.739 0.889 0.667 CB 1.443 10 residues pruned to eliminate duplicates Z: 10 17.243 2.126 1.186 0.675 0.889 0.778 CB 1.184 10 residues pruned to eliminate duplicates Z: 16 32.389 2.112 0.797 0.844 1.000 0.467 CB 1.639 15 residues pruned to eliminate duplicates Z: 16 26.375 2.098 0.786 0.768 0.867 0.400 CB 1.653 16 residues pruned to eliminate duplicates Z: 10 19.506 2.062 1.230 0.722 0.778 0.556 CB 1.488 10 residues pruned to eliminate duplicates Z: 6 8.136 2.230 0.026 0.550 1.000 0.200 CB 1.514 5 residues pruned to eliminate duplicates Z: 8 9.951 2.106 0.156 0.688 0.857 0.286 CB 1.517 8 residues pruned to eliminate duplicates Z: 15 7.658 1.915 0.093 0.422 0.857 0.429 CB 1.237 15 residues pruned to eliminate duplicates Z: 11 6.011 1.858 0.171 0.533 0.700 0.400 CB 1.209 11 residues pruned to eliminate duplicates Z: 24 10.291 1.989 0.406 0.439 0.696 0.217 CB 1.174 13 residues pruned to eliminate duplicates Z: 11 11.717 1.884 0.198 0.659 1.000 0.600 CB 1.416 11 residues pruned to eliminate duplicates Z: 13 11.670 1.976 0.249 0.569 1.000 0.500 CB 1.277 12 residues pruned to eliminate duplicates Z: 11 10.966 1.925 0.288 0.639 0.900 0.600 CB 1.365 11 residues pruned to eliminate duplicates Z: 7 3.196 1.689 0.082 0.402 0.833 0.333 CB 0.950 7 residues pruned to eliminate duplicates Z: 7 2.596 2.394 -0.121 0.083 0.667 0.167 CB 1.295 6 residues pruned to eliminate duplicates Z: 12 18.396 2.337 0.417 0.721 0.818 0.636 CB 1.677 12 residues pruned to eliminate duplicates Z: 15 16.241 2.224 0.079 0.738 0.929 0.500 CB 1.574 14 residues pruned to eliminate duplicates Z: 10 15.988 2.160 0.226 0.809 1.000 0.667 CB 1.537 10 residues pruned to eliminate duplicates Z: 10 13.639 2.227 0.018 0.821 0.889 0.556 CB 1.708 34 residues pruned to eliminate duplicates Z: 12 16.873 2.362 0.107 0.752 0.909 0.636 CB 1.710 12 residues pruned to eliminate duplicates Z: 24 16.476 2.006 0.305 0.496 0.913 0.348 CB 1.443 14 residues pruned to eliminate duplicates Z: 9 16.378 2.072 0.683 0.653 1.000 0.250 CB 1.440 9 residues pruned to eliminate duplicates Z: 12 15.473 2.158 0.623 0.547 0.818 0.364 CB 1.555 12 residues pruned to eliminate duplicates Z: 9 15.434 2.187 0.517 0.776 0.875 0.500 CB 1.474 9 residues pruned to eliminate duplicates Z: 9 14.467 2.223 0.243 0.758 1.000 0.500 CB 1.471 9 residues pruned to eliminate duplicates Z: 6 2.484 1.980 0.054 0.195 0.600 0.000 CB 1.276 6 residues pruned to eliminate duplicates Z: 8 10.270 1.889 0.296 0.588 1.000 0.571 CB 1.458 8 residues pruned to eliminate duplicates Z: 7 6.710 2.074 0.276 0.292 0.833 0.667 CB 1.570 7 residues pruned to eliminate duplicates Z: 7 8.610 2.055 0.401 0.392 0.833 0.500 CB 1.643 7 residues pruned to eliminate duplicates Z: 9 11.004 1.847 0.755 0.382 0.875 0.500 N 1.555 9 residues pruned to eliminate duplicates Z: 8 10.446 1.930 0.610 0.394 0.857 0.571 CB 1.658 8 residues pruned to eliminate duplicates Z: 10 9.159 1.984 0.177 0.438 0.778 0.222 N 1.792 9 residues pruned to eliminate duplicates Z: 6 10.988 1.841 0.811 0.679 1.000 0.400 N 1.250 7 residues pruned to eliminate duplicates Z: 7 9.284 1.868 0.694 0.686 0.667 0.667 N 1.515 7 residues pruned to eliminate duplicates Z: 7 9.021 1.882 0.446 0.470 1.000 0.333 N 1.394 6 residues pruned to eliminate duplicates Z: 11 12.216 1.885 0.439 0.703 0.900 0.700 CB 1.316 10 residues pruned to eliminate duplicates Z: 9 18.303 2.241 0.343 0.781 1.000 0.625 CB 1.679 10 residues pruned to eliminate duplicates Z: 9 14.213 2.106 0.433 0.764 0.875 0.500 CB 1.505 9 residues pruned to eliminate duplicates Z: 10 10.972 2.148 0.333 0.586 0.889 0.667 CB 1.323 10 residues pruned to eliminate duplicates Z: 10 17.940 2.145 0.393 0.742 1.000 0.889 CB 1.611 10 residues pruned to eliminate duplicates Z: 8 16.577 2.416 0.323 0.664 1.000 0.714 CB 1.684 8 residues pruned to eliminate duplicates Z: 6 8.364 2.074 0.098 0.416 1.000 0.600 O 1.794 6 residues pruned to eliminate duplicates Z: 15 9.553 2.013 0.314 0.467 0.714 0.214 N 1.397 15 residues pruned to eliminate duplicates Z: 16 12.514 2.072 0.232 0.495 0.867 0.467 N 1.467 16 residues pruned to eliminate duplicates Z: 13 9.630 2.062 0.216 0.504 0.750 0.417 N 1.471 13 residues pruned to eliminate duplicates Z: 13 16.316 1.962 0.726 0.492 0.917 0.333 CB 1.529 23 residues pruned to eliminate duplicates Z: 11 16.250 2.100 0.335 0.815 0.900 0.800 CB 1.548 11 residues pruned to eliminate duplicates Z: 11 14.067 2.082 0.394 0.663 0.900 0.700 CB 1.464 11 residues pruned to eliminate duplicates Z: 18 20.913 2.196 0.417 0.540 1.000 0.706 CB 1.567 18 residues pruned to eliminate duplicates Z: 12 17.389 2.043 0.535 0.740 0.909 0.727 CB 1.484 11 residues pruned to eliminate duplicates Z: 12 16.276 2.026 0.569 0.696 0.909 0.455 CB 1.420 12 residues pruned to eliminate duplicates Z: 11 19.126 2.157 0.582 0.683 0.900 0.600 CB 1.665 11 residues pruned to eliminate duplicates Z: 18 18.165 2.173 0.316 0.492 0.941 0.471 CB 1.649 18 residues pruned to eliminate duplicates Z: 19 16.301 2.134 0.424 0.497 0.778 0.444 CB 1.630 19 residues pruned to eliminate duplicates Z: 18 23.357 2.209 0.509 0.604 0.941 0.588 CB 1.637 19 residues pruned to eliminate duplicates Z: 11 14.506 2.079 0.630 0.728 0.800 0.600 CB 1.377 10 residues pruned to eliminate duplicates Z: 8 14.092 1.981 0.783 0.833 1.000 0.857 CB 1.131 16 residues pruned to eliminate duplicates Z: 9 12.796 1.861 0.711 0.806 0.875 0.875 CB 1.243 9 residues pruned to eliminate duplicates Z: 11 5.990 1.890 0.311 0.416 0.700 0.500 CB 1.192 11 residues pruned to eliminate duplicates Z: 12 8.379 1.929 0.255 0.571 0.818 0.636 CB 1.190 12 residues pruned to eliminate duplicates Z: 7 13.836 2.004 0.696 0.841 1.000 0.667 CB 1.240 7 residues pruned to eliminate duplicates Z: 11 8.785 1.951 0.299 0.524 0.900 0.600 CB 1.190 11 residues pruned to eliminate duplicates Z: 11 8.112 1.901 0.412 0.497 0.900 0.600 CB 1.065 11 residues pruned to eliminate duplicates Z: 9 7.203 1.954 0.256 0.393 0.750 0.250 CB 1.549 9 residues pruned to eliminate duplicates 104 residues left after pruning, divided into chains as follows: A: 11 B: 8 C: 16 D: 25 E: 7 F: 8 G: 19 H: 10 CC for partial structure against native data = 13.80 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.635, Connect. = 0.730 for dens.mod. cycle 1 = 0.300, Contrast = 0.732, Connect. = 0.751 for dens.mod. cycle 2 = 0.300, Contrast = 0.764, Connect. = 0.773 for dens.mod. cycle 3 = 0.300, Contrast = 0.748, Connect. = 0.778 for dens.mod. cycle 4 = 0.300, Contrast = 0.736, Connect. = 0.781 for dens.mod. cycle 5 = 0.300, Contrast = 0.726, Connect. = 0.785 for dens.mod. cycle 6 = 0.300, Contrast = 0.720, Connect. = 0.787 for dens.mod. cycle 7 = 0.300, Contrast = 0.714, Connect. = 0.789 for dens.mod. cycle 8 = 0.300, Contrast = 0.710, Connect. = 0.791 for dens.mod. cycle 9 = 0.300, Contrast = 0.705, Connect. = 0.793 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1150 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 268 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.720 1.837 0.553 0.858 0.600 0.600 CB 1.293 B: 9 13.845 2.068 1.120 0.864 0.625 0.625 CB 1.309 C: 14 14.904 2.100 0.622 0.774 0.923 0.615 CB 1.032 9 residues pruned to eliminate duplicates D: 10 21.355 2.006 1.122 0.871 1.000 0.556 CB 1.219 14 residues pruned to eliminate duplicates E: 12 20.801 2.307 1.115 0.781 0.636 0.455 CB 1.577 9 residues pruned to eliminate duplicates F: 11 21.411 2.205 1.005 0.791 0.800 0.500 CB 1.484 12 residues pruned to eliminate duplicates G: 14 13.288 2.080 0.873 0.764 0.769 0.538 CB 0.973 14 residues pruned to eliminate duplicates H: 7 14.129 2.186 0.337 0.841 1.000 0.833 CB 1.471 I: 14 25.494 2.181 0.973 0.828 0.846 0.385 CB 1.462 12 residues pruned to eliminate duplicates J: 12 20.387 2.246 0.633 0.824 0.909 0.545 CB 1.393 12 residues pruned to eliminate duplicates K: 17 20.633 2.000 0.567 0.777 0.938 0.688 CB 1.376 17 residues pruned to eliminate duplicates L: 6 10.168 2.311 0.396 0.686 0.800 0.400 N 1.486 7 residues pruned to eliminate duplicates M: 6 9.008 2.191 0.327 0.894 1.000 1.000 CB 0.994 N: 10 15.591 1.968 0.451 0.864 1.000 0.889 CB 1.334 O: 10 8.744 2.049 0.367 0.408 0.778 0.444 CB 1.474 P: 6 4.605 1.792 0.313 0.604 0.600 0.600 CB 1.321 Q: 7 6.869 1.878 0.353 0.518 0.833 0.333 CB 1.301 6 residues pruned to eliminate duplicates R: 8 14.147 2.241 0.415 0.562 1.000 0.286 CB 1.587 7 residues pruned to eliminate duplicates S: 8 13.501 2.069 0.389 0.791 0.857 0.286 CB 1.604 6 residues pruned to eliminate duplicates T: 7 9.286 2.067 0.340 0.737 0.833 0.667 CB 1.328 7 residues pruned to eliminate duplicates U: 10 11.082 1.880 0.404 0.716 1.000 0.667 CB 1.150 10 residues pruned to eliminate duplicates V: 12 5.439 1.898 0.146 0.321 0.818 0.273 CB 1.122 W: 9 14.257 2.062 0.355 0.752 1.000 0.875 CB 1.442 9 residues pruned to eliminate duplicates X: 13 6.773 1.798 0.390 0.278 0.750 0.500 CB 1.341 Y: 7 5.014 1.690 -0.017 0.534 0.833 0.667 N 1.431 Z: 6 6.860 1.799 1.307 0.446 0.600 0.600 CB 1.303 Z: 6 3.202 1.812 -0.119 0.292 0.800 0.600 N 1.415 Z: 11 17.174 1.896 0.868 0.742 0.900 0.600 CB 1.372 8 residues pruned to eliminate duplicates Z: 10 11.589 2.038 0.144 0.745 0.889 0.667 CB 1.498 10 residues pruned to eliminate duplicates Z: 7 9.001 2.173 0.228 0.620 1.000 0.333 CB 1.229 10 residues pruned to eliminate duplicates Z: 8 21.494 2.285 0.750 0.838 1.000 0.857 N 1.518 9 residues pruned to eliminate duplicates Z: 6 4.029 1.803 0.473 0.746 0.800 0.400 CB 0.681 Z: 6 3.321 1.655 -0.015 0.538 0.800 0.400 CA 1.097 6 residues pruned to eliminate duplicates Z: 9 10.636 1.976 0.326 0.779 1.000 0.750 CB 1.122 9 residues pruned to eliminate duplicates Z: 8 5.105 1.780 -0.043 0.684 0.857 0.571 N 1.117 Z: 7 6.353 1.870 -0.001 0.569 0.833 0.667 N 1.560 Z: 10 17.604 2.037 0.378 0.811 1.000 0.556 CB 1.594 9 residues pruned to eliminate duplicates Z: 15 10.976 2.006 0.220 0.460 0.929 0.286 CB 1.345 15 residues pruned to eliminate duplicates Z: 15 13.658 1.953 0.391 0.561 0.857 0.571 CB 1.477 15 residues pruned to eliminate duplicates Z: 9 10.834 1.934 0.383 0.593 0.875 0.500 N 1.497 8 residues pruned to eliminate duplicates Z: 7 7.229 1.669 0.441 0.681 0.833 0.667 CB 1.248 Z: 8 2.185 1.379 0.156 0.275 0.571 0.429 O 1.169 Z: 10 8.646 1.792 0.726 0.619 0.778 0.556 N 1.071 10 residues pruned to eliminate duplicates Z: 6 2.918 1.347 0.723 0.523 0.600 0.600 CB 0.916 Z: 7 18.790 1.989 0.863 0.780 1.000 1.000 CB 1.617 7 residues pruned to eliminate duplicates Z: 6 5.789 1.847 0.527 0.629 0.800 0.400 CB 1.016 6 1.977 1.306 0.614 0.270 0.600 0.400 CB 0.909 ? Z: 9 5.591 1.856 0.359 0.473 0.875 0.375 CB 0.921 Z: 9 6.138 2.068 -0.075 0.499 1.000 0.750 CB 1.134 7 residues pruned to eliminate duplicates Z: 8 3.603 1.729 0.313 0.686 0.714 0.571 CB 0.708 6 residues pruned to eliminate duplicates Z: 7 2.047 1.639 -0.083 0.276 0.667 0.500 O 1.074 Z: 9 3.059 1.742 0.171 0.183 0.750 0.625 N 1.035 Z: 6 9.542 1.731 0.831 0.622 0.800 0.800 CB 1.499 7 residues pruned to eliminate duplicates Z: 9 10.490 2.074 0.061 0.867 1.000 0.750 CB 1.233 9 residues pruned to eliminate duplicates Z: 7 6.010 1.601 0.846 0.524 0.833 0.500 CB 0.973 Z: 6 2.304 1.478 0.414 0.481 0.600 0.400 CB 0.838 Z: 10 6.068 1.655 0.512 0.316 0.778 0.556 CB 1.274 Z: 6 6.249 1.331 0.836 0.834 0.800 0.400 N 1.071 Z: 10 7.814 1.797 0.299 0.680 0.778 0.444 CB 1.215 9 residues pruned to eliminate duplicates Z: 15 10.254 2.030 0.451 0.294 0.857 0.286 CB 1.367 8 residues pruned to eliminate duplicates Z: 6 2.103 1.606 0.408 0.113 0.600 0.400 CB 1.132 Z: 7 3.619 1.589 0.267 0.262 0.833 0.500 CB 1.156 Z: 10 4.876 1.755 0.264 0.339 0.667 0.667 CB 1.310 Z: 11 6.828 1.961 0.261 0.582 0.700 0.500 CB 1.153 15 residues pruned to eliminate duplicates Z: 8 6.960 1.770 0.131 0.662 0.857 0.571 CA 1.320 6 residues pruned to eliminate duplicates Z: 9 4.084 1.715 0.509 0.213 0.500 0.250 N 1.564 7 1.341 1.479 0.339 0.358 0.500 0.333 CB 0.645 ? Z: 12 3.948 1.978 0.116 0.213 0.545 0.364 CB 1.388 12 residues pruned to eliminate duplicates Z: 8 2.947 1.832 -0.143 0.457 0.857 0.571 CB 0.865 8 residues pruned to eliminate duplicates Z: 8 3.779 1.672 0.149 0.303 0.714 0.286 CB 1.296 16 residues pruned to eliminate duplicates Z: 9 5.352 1.865 0.391 0.245 0.750 0.250 N 1.306 Z: 6 2.066 1.532 0.015 0.298 0.800 0.200 C 0.931 8 1.910 1.412 0.449 0.269 0.571 0.286 CB 0.803 ? Z: 11 12.701 2.018 0.781 0.476 0.900 0.400 CB 1.272 11 residues pruned to eliminate duplicates Z: 8 3.336 1.601 0.624 0.269 0.571 0.286 CB 1.103 Z: 8 5.568 1.656 0.871 0.502 0.714 0.571 N 0.949 Z: 7 2.135 1.362 0.388 0.240 0.667 0.333 CB 0.935 Z: 8 2.808 1.425 0.174 0.197 0.857 0.429 N 1.061 Z: 6 3.875 1.723 0.394 0.323 0.600 0.400 N 1.461 Z: 6 2.850 1.619 0.579 0.285 0.600 0.600 CB 1.059 6 residues pruned to eliminate duplicates Z: 11 11.684 2.043 0.607 0.372 0.800 0.400 CB 1.613 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.261 1.781 0.061 0.464 0.800 0.200 CA 1.308 Z: 10 8.466 1.418 1.033 0.463 1.000 0.556 CB 1.017 18 residues pruned to eliminate duplicates Z: 6 4.141 1.457 0.771 0.436 0.600 0.400 O 1.278 6 residues pruned to eliminate duplicates Z: 12 7.541 1.815 0.338 0.294 0.818 0.545 CB 1.441 12 residues pruned to eliminate duplicates Z: 12 6.513 1.790 0.447 0.270 0.818 0.636 CB 1.203 12 residues pruned to eliminate duplicates Z: 12 6.711 1.807 0.298 0.450 0.818 0.545 CB 1.109 12 residues pruned to eliminate duplicates Z: 13 25.828 2.336 0.955 0.794 0.833 0.583 CB 1.515 13 residues pruned to eliminate duplicates Z: 12 11.603 2.103 0.280 0.446 0.909 0.455 CB 1.510 12 residues pruned to eliminate duplicates Z: 9 8.522 2.088 0.357 0.342 0.750 0.125 N 1.685 9 residues pruned to eliminate duplicates Z: 14 22.762 2.222 0.690 0.665 0.846 0.462 CB 1.706 14 residues pruned to eliminate duplicates Z: 15 18.672 2.046 0.550 0.690 0.857 0.429 N 1.542 15 residues pruned to eliminate duplicates Z: 10 12.804 1.966 0.936 0.545 0.667 0.556 O 1.609 10 residues pruned to eliminate duplicates Z: 10 7.836 2.020 0.854 0.438 0.556 0.444 N 1.339 10 residues pruned to eliminate duplicates Z: 10 13.704 2.028 0.917 0.549 0.778 0.333 N 1.440 10 residues pruned to eliminate duplicates Z: 9 11.779 2.079 1.251 0.485 0.750 0.375 N 1.205 9 residues pruned to eliminate duplicates Z: 9 13.772 2.109 1.152 0.570 0.750 0.375 CB 1.337 9 residues pruned to eliminate duplicates Z: 25 15.211 1.838 0.706 0.459 0.792 0.458 CB 1.303 36 residues pruned to eliminate duplicates Z: 11 18.988 2.024 1.137 0.678 0.800 0.600 CB 1.474 12 residues pruned to eliminate duplicates Z: 16 23.821 2.060 0.843 0.740 0.867 0.400 CB 1.507 15 residues pruned to eliminate duplicates Z: 15 36.534 2.221 0.952 0.798 1.000 0.429 CB 1.736 16 residues pruned to eliminate duplicates Z: 10 9.258 1.875 0.287 0.638 1.000 0.667 N 1.124 10 residues pruned to eliminate duplicates Z: 8 6.407 1.860 0.043 0.637 1.000 0.429 N 1.098 8 residues pruned to eliminate duplicates Z: 11 6.873 1.835 -0.092 0.547 1.000 0.400 CB 1.246 11 residues pruned to eliminate duplicates Z: 23 10.470 1.956 0.324 0.365 0.682 0.364 CB 1.461 25 residues pruned to eliminate duplicates Z: 7 6.758 1.866 0.041 0.751 1.000 0.667 N 1.135 8 residues pruned to eliminate duplicates Z: 8 6.085 1.731 0.273 0.598 0.857 0.429 CB 1.109 8 residues pruned to eliminate duplicates Z: 7 3.717 1.704 0.029 0.296 0.833 0.000 CB 1.305 7 residues pruned to eliminate duplicates Z: 17 6.999 2.082 0.155 0.257 0.750 0.188 CB 1.282 17 residues pruned to eliminate duplicates Z: 6 4.044 2.029 0.496 0.367 0.800 0.200 CB 0.858 6 residues pruned to eliminate duplicates Z: 13 9.792 2.154 0.409 0.330 0.750 0.250 CB 1.497 13 residues pruned to eliminate duplicates Z: 6 2.697 1.989 0.338 0.358 0.800 0.400 CB 0.660 Z: 6 3.329 1.584 0.724 0.417 0.800 0.200 CB 0.743 12 residues pruned to eliminate duplicates Z: 10 11.662 2.214 0.384 0.423 0.889 0.222 CB 1.547 10 residues pruned to eliminate duplicates Z: 11 11.069 2.270 0.411 0.344 0.800 0.200 CB 1.618 11 residues pruned to eliminate duplicates Z: 11 9.886 2.197 0.393 0.317 0.800 0.200 CB 1.562 11 residues pruned to eliminate duplicates Z: 13 14.527 2.132 0.208 0.540 0.917 0.250 CB 1.708 16 residues pruned to eliminate duplicates Z: 7 11.687 1.989 0.167 0.737 1.000 0.333 N 1.662 7 residues pruned to eliminate duplicates Z: 13 16.947 2.083 0.279 0.553 1.000 0.250 CB 1.744 13 residues pruned to eliminate duplicates Z: 9 11.917 1.904 0.566 0.724 0.875 0.125 CB 1.320 9 residues pruned to eliminate duplicates Z: 9 14.399 1.972 0.252 0.802 1.000 0.375 N 1.584 9 residues pruned to eliminate duplicates Z: 9 11.272 1.904 0.353 0.745 0.750 0.375 N 1.657 9 residues pruned to eliminate duplicates Z: 14 6.601 1.548 0.279 0.339 0.923 0.385 CB 1.194 Z: 7 8.326 1.630 0.359 0.625 1.000 0.667 N 1.363 14 residues pruned to eliminate duplicates Z: 6 9.242 1.717 0.348 0.725 1.000 1.000 N 1.458 6 residues pruned to eliminate duplicates Z: 7 9.067 1.801 0.188 0.648 1.000 0.833 N 1.508 6 residues pruned to eliminate duplicates Z: 6 7.874 1.769 0.536 0.856 0.800 0.400 N 1.195 7 residues pruned to eliminate duplicates Z: 9 18.253 1.987 0.717 0.794 1.000 0.500 CB 1.462 10 residues pruned to eliminate duplicates Z: 7 19.911 2.296 0.450 0.824 1.000 0.667 CB 1.844 7 residues pruned to eliminate duplicates Z: 9 14.666 2.239 0.265 0.673 0.875 0.500 CA 1.784 9 residues pruned to eliminate duplicates Z: 9 17.378 2.189 0.287 0.709 1.000 0.625 CB 1.803 9 residues pruned to eliminate duplicates Z: 9 13.166 2.263 0.337 0.642 0.750 0.500 N 1.796 9 residues pruned to eliminate duplicates Z: 9 19.901 2.245 0.288 0.768 1.000 0.500 N 1.919 9 residues pruned to eliminate duplicates Z: 13 10.340 2.052 0.344 0.501 0.750 0.333 N 1.442 12 residues pruned to eliminate duplicates Z: 6 3.329 1.699 0.104 0.467 0.600 0.400 CB 1.368 Z: 14 8.040 1.830 0.354 0.474 0.769 0.538 CB 1.200 14 residues pruned to eliminate duplicates Z: 10 9.478 1.888 0.274 0.291 1.000 0.333 N 1.660 10 residues pruned to eliminate duplicates Z: 12 9.357 1.846 0.281 0.473 0.909 0.636 CB 1.348 12 residues pruned to eliminate duplicates Z: 17 11.780 1.942 0.180 0.524 0.938 0.500 CB 1.339 17 residues pruned to eliminate duplicates Z: 18 13.491 1.953 0.406 0.519 0.824 0.529 CB 1.420 16 residues pruned to eliminate duplicates Z: 10 7.657 2.103 -0.055 0.735 0.778 0.556 CB 1.337 10 residues pruned to eliminate duplicates Z: 8 8.023 2.137 0.133 0.662 0.857 0.571 CB 1.258 8 residues pruned to eliminate duplicates Z: 14 15.263 2.126 0.353 0.440 1.000 0.462 CB 1.566 15 residues pruned to eliminate duplicates Z: 6 12.447 2.282 0.509 0.610 0.800 0.600 CB 1.821 6 residues pruned to eliminate duplicates Z: 8 8.697 2.158 0.249 0.650 0.714 0.429 CB 1.484 8 residues pruned to eliminate duplicates Z: 8 8.752 2.142 0.283 0.611 0.857 0.571 CB 1.265 8 residues pruned to eliminate duplicates Z: 9 3.820 1.705 0.237 0.393 0.625 0.250 CB 1.147 7 residues pruned to eliminate duplicates Z: 8 8.243 1.781 0.577 0.594 0.857 0.429 CB 1.182 8 residues pruned to eliminate duplicates Z: 7 12.133 1.973 0.822 0.786 1.000 0.500 CB 1.072 7 residues pruned to eliminate duplicates Z: 6 14.188 2.010 0.776 0.857 1.000 0.600 CB 1.310 6 residues pruned to eliminate duplicates Z: 6 5.823 2.098 0.288 0.795 1.000 1.000 CB 0.744 6 residues pruned to eliminate duplicates Z: 7 5.950 1.987 0.265 0.681 1.000 0.833 CB 0.818 7 residues pruned to eliminate duplicates Z: 12 5.264 1.830 0.169 0.489 0.818 0.455 CB 0.917 12 residues pruned to eliminate duplicates Z: 9 8.807 2.044 0.095 0.644 1.000 0.750 CB 1.216 10 residues pruned to eliminate duplicates 97 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 16 D: 22 E: 7 F: 9 G: 19 H: 10 CC for partial structure against native data = 14.26 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.622, Connect. = 0.733 for dens.mod. cycle 1 = 0.300, Contrast = 0.717, Connect. = 0.754 for dens.mod. cycle 2 = 0.300, Contrast = 0.758, Connect. = 0.776 for dens.mod. cycle 3 = 0.300, Contrast = 0.746, Connect. = 0.780 for dens.mod. cycle 4 = 0.300, Contrast = 0.740, Connect. = 0.783 for dens.mod. cycle 5 = 0.300, Contrast = 0.731, Connect. = 0.786 for dens.mod. cycle 6 = 0.300, Contrast = 0.726, Connect. = 0.788 for dens.mod. cycle 7 = 0.300, Contrast = 0.720, Connect. = 0.789 for dens.mod. cycle 8 = 0.300, Contrast = 0.715, Connect. = 0.791 for dens.mod. cycle 9 = 0.300, Contrast = 0.711, Connect. = 0.792 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1128 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 268 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 24.636 2.127 0.772 0.881 0.923 0.615 CB 1.422 B: 13 23.781 2.285 0.729 0.829 0.833 0.500 CB 1.568 12 residues pruned to eliminate duplicates C: 7 8.410 1.925 0.211 0.579 1.000 0.500 N 1.365 7 residues pruned to eliminate duplicates D: 11 18.199 2.172 0.374 0.843 1.000 0.700 CB 1.436 E: 10 3.850 2.100 0.549 0.413 0.667 0.222 CB 0.649 F: 13 18.317 2.081 1.028 0.865 0.833 0.500 CB 1.102 13 residues pruned to eliminate duplicates G: 10 4.407 1.636 0.228 0.273 0.778 0.444 CB 1.217 H: 6 6.678 2.279 -0.051 0.487 1.000 0.600 N 1.398 6 residues pruned to eliminate duplicates I: 6 6.204 1.787 0.467 0.564 0.800 0.600 CB 1.243 J: 15 18.215 2.189 0.463 0.609 0.929 0.571 CB 1.475 15 residues pruned to eliminate duplicates K: 6 3.932 2.124 0.005 0.501 0.800 0.600 CB 1.028 L: 9 7.140 2.048 0.715 0.393 0.500 0.375 CB 1.610 M: 8 2.435 1.689 0.187 0.464 0.857 0.429 CB 0.555 N: 13 3.995 1.585 0.223 0.348 0.667 0.333 CB 1.052 7 1.463 1.759 -0.374 0.672 1.000 0.833 CB 0.463 ? 6 1.558 1.644 0.446 0.499 0.400 0.400 N 0.734 ? O: 10 11.911 2.106 0.672 0.879 1.000 0.778 CB 0.818 P: 6 3.487 1.880 -0.189 0.616 1.000 0.800 CB 0.917 Q: 7 4.150 1.814 0.174 0.816 1.000 0.667 CB 0.605 R: 9 6.864 1.940 0.433 0.732 0.875 0.250 CB 0.810 S: 10 8.877 2.070 0.219 0.439 0.778 0.444 CB 1.605 5 residues pruned to eliminate duplicates T: 9 15.468 2.292 0.770 0.744 0.625 0.375 N 1.733 9 residues pruned to eliminate duplicates U: 13 11.687 2.176 0.243 0.395 0.833 0.500 CB 1.672 7 residues pruned to eliminate duplicates V: 9 7.159 2.108 0.133 0.657 0.750 0.625 CB 1.220 9 residues pruned to eliminate duplicates W: 7 9.671 1.989 0.816 0.328 0.833 0.500 CB 1.584 X: 8 4.193 2.029 0.269 0.505 0.571 0.143 CB 1.072 8 residues pruned to eliminate duplicates Y: 8 7.482 1.858 0.562 0.769 0.857 0.857 CB 0.896 8 residues pruned to eliminate duplicates Z: 10 8.182 1.970 0.367 0.451 0.778 0.333 CB 1.369 8 residues pruned to eliminate duplicates Z: 7 8.563 2.073 0.238 0.626 0.833 0.667 CB 1.451 Z: 13 4.892 1.604 0.296 0.307 0.667 0.417 CB 1.263 10 residues pruned to eliminate duplicates Z: 6 5.635 1.878 0.325 0.517 0.800 0.400 CB 1.245 Z: 9 7.708 1.989 0.229 0.680 0.875 0.750 CB 1.080 8 residues pruned to eliminate duplicates Z: 6 8.549 2.055 0.588 0.467 0.800 0.800 O 1.514 Z: 7 6.436 1.833 0.164 0.623 0.833 0.333 CB 1.317 Z: 13 12.530 2.127 0.608 0.691 0.833 0.667 CB 1.066 13 residues pruned to eliminate duplicates Z: 8 5.963 1.786 0.132 0.571 0.857 0.286 CB 1.214 Z: 11 19.188 2.176 0.447 0.708 1.000 0.500 CB 1.595 11 residues pruned to eliminate duplicates Z: 6 6.463 1.822 0.208 0.438 1.000 0.600 O 1.401 6 residues pruned to eliminate duplicates Z: 6 11.419 2.005 1.188 0.457 0.800 0.600 N 1.520 6 residues pruned to eliminate duplicates Z: 6 3.860 1.659 0.652 0.462 0.800 0.400 CB 0.819 Z: 9 9.565 1.890 0.314 0.814 1.000 0.750 CB 1.036 11 residues pruned to eliminate duplicates 6 1.044 1.854 -0.029 0.480 0.800 0.400 CB 0.331 ? Z: 7 5.488 1.942 -0.010 0.509 0.833 0.667 CB 1.386 6 residues pruned to eliminate duplicates Z: 9 7.025 1.810 0.050 0.728 1.000 0.750 CB 1.065 6 residues pruned to eliminate duplicates Z: 9 15.758 1.867 0.487 0.783 1.000 0.750 N 1.564 Z: 7 2.815 1.717 -0.062 0.505 0.833 0.833 N 0.852 Z: 12 9.632 2.077 0.622 0.732 0.818 0.545 CB 0.856 12 residues pruned to eliminate duplicates Z: 9 4.501 1.915 0.084 0.502 0.875 0.375 CB 0.875 Z: 6 3.336 1.665 0.542 0.312 0.600 0.600 CB 1.193 Z: 14 9.350 1.869 0.232 0.342 0.846 0.538 CB 1.580 14 residues pruned to eliminate duplicates Z: 11 3.630 1.412 0.279 0.320 0.800 0.500 CB 0.969 Z: 8 7.095 1.943 -0.076 0.730 1.000 0.429 CB 1.215 8 residues pruned to eliminate duplicates Z: 13 6.935 1.915 0.300 0.450 0.667 0.250 CB 1.269 13 residues pruned to eliminate duplicates Z: 8 5.990 1.750 0.680 0.735 0.857 0.571 CB 0.728 Z: 6 5.362 1.851 0.526 0.400 0.800 0.400 N 1.179 7 residues pruned to eliminate duplicates Z: 9 3.739 1.885 0.369 0.286 0.625 0.125 CB 1.043 9 residues pruned to eliminate duplicates Z: 7 3.461 1.941 0.049 0.257 0.667 0.500 CB 1.375 Z: 6 2.253 1.220 0.715 0.289 0.800 0.400 O 0.763 Z: 7 8.910 2.068 0.245 0.778 0.833 0.500 N 1.327 7 residues pruned to eliminate duplicates Z: 8 3.104 1.598 0.335 0.337 0.571 0.286 CB 1.150 Z: 7 2.071 1.411 0.220 0.225 0.667 0.167 N 1.016 Z: 7 7.336 1.854 0.175 0.795 1.000 1.000 CB 1.062 7 residues pruned to eliminate duplicates Z: 8 5.065 1.751 0.655 0.433 0.714 0.429 CB 0.991 8 residues pruned to eliminate duplicates Z: 6 2.455 1.441 0.763 0.251 0.600 0.400 N 0.959 Z: 9 12.667 1.977 0.184 0.773 1.000 0.750 CB 1.503 8 residues pruned to eliminate duplicates Z: 6 4.871 1.424 0.746 0.665 1.000 0.400 CA 0.752 Z: 6 2.433 1.036 1.194 0.761 0.800 0.600 CB 0.474 Z: 8 4.914 1.861 0.175 0.794 0.857 0.286 CB 0.766 8 residues pruned to eliminate duplicates Z: 6 3.646 1.301 0.461 0.426 0.800 0.400 CA 1.158 Z: 6 2.877 1.514 0.788 0.517 0.600 0.600 CB 0.779 Z: 6 3.062 1.532 0.120 0.359 0.800 0.600 O 1.162 Z: 9 12.513 1.996 0.670 0.582 0.750 0.375 CB 1.636 16 residues pruned to eliminate duplicates Z: 6 4.223 1.968 0.629 0.377 0.400 0.000 CB 1.680 Z: 6 6.760 1.996 0.167 0.591 0.800 0.400 N 1.486 8 residues pruned to eliminate duplicates Z: 12 8.541 1.500 0.765 0.254 1.000 0.545 CB 1.289 Z: 7 5.657 1.485 0.785 0.670 0.833 0.333 N 0.894 8 1.786 1.342 0.198 0.243 0.571 0.286 CB 0.989 ? Z: 6 2.918 1.388 0.728 0.254 0.800 0.400 O 0.902 Z: 6 2.656 1.299 0.543 0.330 0.800 0.800 CB 0.893 Z: 15 6.019 1.801 0.576 0.258 0.643 0.214 CB 1.163 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.740 1.624 0.266 0.335 0.600 0.200 N 1.190 Z: 6 5.553 1.562 0.407 0.449 1.000 0.800 CA 1.190 6 residues pruned to eliminate duplicates Z: 6 12.717 2.347 0.430 0.667 0.800 0.200 N 1.815 6 residues pruned to eliminate duplicates Z: 16 15.603 2.074 0.593 0.775 0.867 0.600 CB 1.104 16 residues pruned to eliminate duplicates Z: 12 27.644 2.308 0.806 0.776 0.909 0.364 CB 1.723 12 residues pruned to eliminate duplicates Z: 14 26.525 2.229 1.002 0.604 0.923 0.462 CB 1.617 14 residues pruned to eliminate duplicates Z: 13 30.346 2.352 0.823 0.737 1.000 0.417 CB 1.652 15 residues pruned to eliminate duplicates Z: 14 26.849 2.202 0.767 0.812 0.923 0.538 CB 1.580 14 residues pruned to eliminate duplicates Z: 9 6.946 2.107 0.630 0.635 0.500 0.250 N 1.260 9 residues pruned to eliminate duplicates Z: 10 14.308 2.173 0.709 0.710 0.778 0.556 CB 1.365 9 residues pruned to eliminate duplicates Z: 14 27.214 2.127 1.111 0.783 0.923 0.538 CB 1.420 13 residues pruned to eliminate duplicates Z: 15 29.320 2.154 0.994 0.801 0.929 0.357 CB 1.510 15 residues pruned to eliminate duplicates Z: 10 16.043 1.986 1.195 0.651 0.889 0.556 CB 1.199 10 residues pruned to eliminate duplicates Z: 10 17.066 2.007 1.163 0.671 0.889 0.778 CB 1.259 10 residues pruned to eliminate duplicates Z: 12 11.793 1.922 0.671 0.595 0.818 0.545 CB 1.236 12 residues pruned to eliminate duplicates Z: 9 7.571 1.837 0.118 0.637 0.875 0.250 CB 1.309 Z: 7 5.655 1.967 -0.154 0.564 1.000 0.500 CB 1.303 7 residues pruned to eliminate duplicates Z: 18 12.903 2.081 0.199 0.402 0.941 0.353 CB 1.477 18 residues pruned to eliminate duplicates Z: 9 11.064 1.853 0.191 0.728 1.000 1.000 CB 1.444 8 residues pruned to eliminate duplicates Z: 10 10.480 1.819 0.297 0.723 1.000 0.778 CB 1.211 10 residues pruned to eliminate duplicates Z: 19 6.736 2.067 0.219 0.200 0.667 0.278 CB 1.351 19 residues pruned to eliminate duplicates Z: 17 13.022 2.090 0.606 0.259 0.875 0.312 CB 1.460 17 residues pruned to eliminate duplicates Z: 24 14.244 2.053 0.417 0.323 0.870 0.391 CB 1.426 45 residues pruned to eliminate duplicates Z: 20 11.799 2.093 0.566 0.301 0.789 0.316 CB 1.306 Z: 7 5.680 1.987 0.332 0.311 0.833 0.167 CB 1.297 7 residues pruned to eliminate duplicates Z: 12 8.730 2.216 0.246 0.326 0.818 0.364 CB 1.411 12 residues pruned to eliminate duplicates Z: 12 9.704 2.199 0.255 0.353 0.818 0.273 CB 1.519 12 residues pruned to eliminate duplicates Z: 13 7.930 2.066 0.428 0.307 0.750 0.250 CB 1.282 13 residues pruned to eliminate duplicates Z: 12 12.187 2.066 0.400 0.404 0.909 0.455 CB 1.547 15 residues pruned to eliminate duplicates Z: 10 9.275 1.606 0.670 0.617 0.889 0.444 CB 1.160 7 residues pruned to eliminate duplicates Z: 9 11.964 1.921 0.106 0.762 1.000 0.375 CB 1.579 9 residues pruned to eliminate duplicates Z: 9 12.564 1.872 0.367 0.786 1.000 0.375 CB 1.349 9 residues pruned to eliminate duplicates Z: 8 8.149 1.737 0.153 0.616 1.000 0.714 N 1.377 7 residues pruned to eliminate duplicates Z: 8 6.537 1.467 0.898 0.589 0.714 0.429 N 1.141 8 residues pruned to eliminate duplicates Z: 8 8.693 1.699 0.364 0.626 0.857 0.857 O 1.469 8 residues pruned to eliminate duplicates Z: 7 5.020 1.470 0.573 0.535 0.833 0.833 N 1.028 7 residues pruned to eliminate duplicates Z: 10 8.447 1.640 0.164 0.608 1.000 0.667 N 1.332 8 residues pruned to eliminate duplicates Z: 8 4.539 1.679 0.359 0.471 0.571 0.286 CB 1.354 8 residues pruned to eliminate duplicates Z: 8 5.571 1.827 0.482 0.403 0.714 0.000 N 1.206 7 residues pruned to eliminate duplicates Z: 8 17.087 2.057 0.411 0.749 1.000 0.429 CB 1.781 10 residues pruned to eliminate duplicates Z: 7 13.319 2.046 0.876 0.766 0.833 0.667 CB 1.343 7 residues pruned to eliminate duplicates Z: 8 14.556 2.126 0.628 0.715 0.857 0.571 CB 1.527 8 residues pruned to eliminate duplicates Z: 8 14.764 2.128 0.633 0.668 0.857 0.429 CB 1.604 8 residues pruned to eliminate duplicates Z: 8 14.981 2.157 0.567 0.715 0.857 0.429 CB 1.608 8 residues pruned to eliminate duplicates Z: 17 13.223 2.019 0.378 0.453 0.812 0.438 CB 1.535 26 residues pruned to eliminate duplicates Z: 6 2.370 1.714 -0.094 0.245 0.800 0.600 O 1.146 6 residues pruned to eliminate duplicates Z: 11 8.654 2.054 0.360 0.262 0.800 0.400 CB 1.607 11 residues pruned to eliminate duplicates Z: 13 13.587 2.228 0.408 0.538 0.750 0.417 CB 1.606 13 residues pruned to eliminate duplicates Z: 10 11.376 2.241 0.474 0.290 0.778 0.444 N 1.869 10 residues pruned to eliminate duplicates Z: 15 14.262 2.135 0.190 0.506 0.857 0.286 N 1.741 15 residues pruned to eliminate duplicates Z: 10 8.275 2.286 -0.062 0.400 0.889 0.444 N 1.608 10 residues pruned to eliminate duplicates Z: 17 19.539 2.189 0.258 0.606 1.000 0.688 CB 1.603 17 residues pruned to eliminate duplicates Z: 16 19.599 2.261 0.230 0.616 1.000 0.467 CB 1.629 16 residues pruned to eliminate duplicates Z: 17 16.839 1.958 0.540 0.490 0.938 0.562 CB 1.503 17 residues pruned to eliminate duplicates Z: 15 14.345 2.261 0.235 0.571 0.929 0.714 CB 1.381 15 residues pruned to eliminate duplicates Z: 15 12.629 2.145 0.327 0.506 0.857 0.643 CB 1.376 15 residues pruned to eliminate duplicates Z: 16 18.292 2.149 0.486 0.498 0.933 0.733 CB 1.588 16 residues pruned to eliminate duplicates Z: 8 13.464 2.165 0.293 0.805 1.000 0.429 CB 1.393 8 residues pruned to eliminate duplicates Z: 16 17.164 2.094 0.638 0.495 0.933 0.467 CB 1.392 16 residues pruned to eliminate duplicates Z: 10 8.437 1.994 0.477 0.390 0.667 0.333 N 1.610 9 residues pruned to eliminate duplicates Z: 6 11.620 2.185 0.609 0.812 1.000 0.800 CB 1.126 9 residues pruned to eliminate duplicates Z: 7 9.147 2.123 0.354 0.841 1.000 1.000 CB 0.969 7 residues pruned to eliminate duplicates Z: 8 13.116 2.116 0.511 0.770 0.857 0.571 CB 1.424 7 residues pruned to eliminate duplicates Z: 8 7.632 1.985 0.140 0.808 0.857 0.286 CB 1.137 8 residues pruned to eliminate duplicates Z: 12 10.393 1.943 0.246 0.533 1.000 0.455 CB 1.253 8 residues pruned to eliminate duplicates Z: 8 12.005 2.148 0.189 0.698 1.000 0.429 CB 1.483 8 residues pruned to eliminate duplicates Z: 10 10.014 2.067 0.208 0.597 0.778 0.556 CB 1.567 10 residues pruned to eliminate duplicates 95 residues left after pruning, divided into chains as follows: A: 12 B: 15 C: 20 D: 10 E: 9 F: 17 G: 12 CC for partial structure against native data = 12.77 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.585, Connect. = 0.733 for dens.mod. cycle 1 = 0.302, Contrast = 0.671, Connect. = 0.751 for dens.mod. cycle 2 = 0.302, Contrast = 0.734, Connect. = 0.778 for dens.mod. cycle 3 = 0.302, Contrast = 0.728, Connect. = 0.781 for dens.mod. cycle 4 = 0.302, Contrast = 0.728, Connect. = 0.784 for dens.mod. cycle 5 = 0.302, Contrast = 0.721, Connect. = 0.786 for dens.mod. cycle 6 = 0.302, Contrast = 0.718, Connect. = 0.787 for dens.mod. cycle 7 = 0.302, Contrast = 0.715, Connect. = 0.788 for dens.mod. cycle 8 = 0.302, Contrast = 0.712, Connect. = 0.790 for dens.mod. cycle 9 = 0.302, Contrast = 0.709, Connect. = 0.791 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.55 - 4.38 - 3.81 - 3.45 - 3.20 - 3.00 - 2.84 - 2.72 - 2.61 - 2.51 0.602 0.692 0.672 0.688 0.606 0.495 0.350 0.268 0.325 0.369 0.685 0.819 0.808 0.814 0.735 0.592 0.423 0.311 0.380 0.434 N 1767 1765 1763 1796 1744 1810 1822 1655 1770 1745 Estimated mean FOM = 0.508 Pseudo-free CC = 55.77 % Best trace (cycle 2 with CC 27.41%) was saved as ./2ppv-2.5-parrot-hancs/2ppv-2.5-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.6 - Setup, data input and phasing 13.6 - FFTs and peak-searches 60.3 - Sphere of influence 1.1 - Rest of density modification 0.0 - Alpha-helix search 2162.5 - Tripeptide search 8801.4 - Chain tracing 0.0 - NCS analysis 34.9 - B-value refinement for trace 0.8 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 19:12:18 Total time: 11075.71 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 185.76 Used memory is bytes: 31477960