null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:00:17 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: ./2a6a-2.5-parrot-mrncs/2a6a-2.5-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2a6a-2.5-parrot-mrncs/2a6a-2.5-parrot-mrncs.ins Phases from ./2a6a-2.5-parrot-mrncs/2a6a-2.5-parrot-mrncs.phi Native data from ./2a6a-2.5-parrot-mrncs/2a6a-2.5-parrot-mrncs.hkl Listing output to ./2a6a-2.5-parrot-mrncs/2a6a-2.5-parrot-mrncs.lst Phases output to ./2a6a-2.5-parrot-mrncs/2a6a-2.5-parrot-mrncs.phs Poly-Ala trace output to ./2a6a-2.5-parrot-mrncs/2a6a-2.5-parrot-mrncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: C 2 2 2 Allowed origin shift code: 5 16883 Reflections read from file ./2a6a-2.5-parrot-mrncs/2a6a-2.5-parrot-mrncs.phi 16883 Reflections read from file ./2a6a-2.5-parrot-mrncs/2a6a-2.5-parrot-mrncs.hkl 16883 Unique data, highest resolution = 2.581 Angstroms Anisotropic scaling: intensities multiplied by -0.000709h^2 -0.000014k^2 +0.004473l^2 +0.000000kl +0.000000hl +0.000000hk 81 Reflections with d > 2.781 and 0 in range 2.781 > d > 2.581 added Density sharpening factor set to 0.00 Fourier grid = 128 x 256 x 31 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.743 = 0.299, Contrast = 0.339, Connect. = 0.628 for dens.mod. cycle 1 = 0.300, Contrast = 0.400, Connect. = 0.620 for dens.mod. cycle 2 = 0.300, Contrast = 0.557, Connect. = 0.686 for dens.mod. cycle 3 = 0.300, Contrast = 0.627, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.664, Connect. = 0.719 for dens.mod. cycle 5 = 0.300, Contrast = 0.686, Connect. = 0.727 for dens.mod. cycle 6 = 0.300, Contrast = 0.699, Connect. = 0.733 for dens.mod. cycle 7 = 0.300, Contrast = 0.709, Connect. = 0.737 for dens.mod. cycle 8 = 0.300, Contrast = 0.716, Connect. = 0.739 for dens.mod. cycle 9 = 0.300, Contrast = 0.719, Connect. = 0.741 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1118 peaks > 0.5 sigma used to seed fragment search Space for about 576 unique residues taking solvent into account 308 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 10.273 1.733 0.849 0.487 0.727 0.545 CB 1.348 B: 16 16.260 1.711 0.867 0.810 1.000 0.733 CB 1.003 C: 19 19.913 1.756 0.574 0.916 1.000 0.833 CB 1.199 D: 9 10.473 1.735 0.703 0.625 1.000 0.625 CB 1.114 E: 12 19.058 1.788 0.842 0.864 1.000 0.727 CB 1.279 12 residues pruned to eliminate duplicates F: 14 9.305 1.677 0.666 0.461 0.769 0.538 CB 1.249 G: 18 20.160 1.747 0.822 0.872 1.000 0.588 CB 1.119 19 residues pruned to eliminate duplicates 6 1.393 1.355 0.811 0.523 0.400 0.400 N 0.620 ? H: 10 15.460 1.704 1.035 0.754 0.889 0.889 CB 1.333 I: 19 20.526 1.774 0.683 0.894 0.944 0.833 CB 1.232 18 residues pruned to eliminate duplicates J: 18 9.101 1.696 0.617 0.470 0.765 0.588 CB 1.084 12 residues pruned to eliminate duplicates K: 15 16.216 1.758 0.457 0.878 0.929 0.786 O 1.322 L: 14 24.318 1.946 0.700 0.890 1.000 0.923 CB 1.467 14 residues pruned to eliminate duplicates M: 12 14.339 1.716 1.106 0.574 0.818 0.818 CB 1.362 10 residues pruned to eliminate duplicates N: 15 20.297 1.838 0.591 0.829 0.929 0.857 CB 1.503 15 residues pruned to eliminate duplicates O: 11 16.849 1.779 0.666 0.892 1.000 0.800 CB 1.291 11 residues pruned to eliminate duplicates P: 20 16.225 1.816 0.889 0.497 0.947 0.579 CB 1.149 Q: 19 17.453 1.762 0.955 0.616 0.889 0.556 CB 1.203 16 residues pruned to eliminate duplicates R: 17 10.866 1.594 0.589 0.720 0.812 0.500 O 1.083 S: 16 24.245 1.846 0.669 0.891 1.000 0.867 CB 1.460 15 residues pruned to eliminate duplicates T: 14 11.442 1.769 0.577 0.418 0.923 0.769 CB 1.342 U: 12 9.560 1.820 0.403 0.312 0.909 0.364 CB 1.529 12 residues pruned to eliminate duplicates V: 7 3.961 1.553 0.122 0.369 0.833 0.667 N 1.282 W: 20 13.685 1.724 0.717 0.515 0.895 0.579 CB 1.168 X: 15 5.263 1.647 0.275 0.267 0.857 0.357 CB 1.019 15 residues pruned to eliminate duplicates Y: 11 7.217 1.851 0.525 0.493 0.700 0.600 CB 1.163 Z: 19 16.937 1.643 0.660 0.781 0.889 0.722 CB 1.285 15 residues pruned to eliminate duplicates Z: 11 6.464 1.693 0.580 0.554 0.800 0.700 CB 0.906 11 residues pruned to eliminate duplicates Z: 14 8.635 1.800 0.837 0.397 0.846 0.308 CB 0.954 Z: 9 13.149 1.834 0.649 0.672 1.000 0.500 N 1.312 9 residues pruned to eliminate duplicates Z: 10 14.574 1.703 0.722 0.841 1.000 0.889 CB 1.235 14 residues pruned to eliminate duplicates Z: 12 13.863 1.814 0.773 0.830 0.818 0.636 CB 1.194 12 residues pruned to eliminate duplicates Z: 13 11.923 1.763 0.594 0.514 0.833 0.750 CB 1.450 13 residues pruned to eliminate duplicates Z: 10 12.979 1.687 0.693 0.847 1.000 0.889 CB 1.125 Z: 30 12.364 1.633 0.603 0.474 0.724 0.379 CB 1.244 27 residues pruned to eliminate duplicates Z: 13 11.865 1.748 0.525 0.942 1.000 1.000 CB 0.891 Z: 17 15.062 1.709 0.709 0.861 0.938 0.688 CB 1.010 17 residues pruned to eliminate duplicates Z: 20 6.026 1.608 0.363 0.295 0.789 0.526 CB 1.005 7 residues pruned to eliminate duplicates Z: 15 7.156 1.560 0.487 0.305 0.786 0.500 CB 1.304 Z: 6 6.606 1.582 1.205 0.776 0.600 0.600 CB 1.106 Z: 19 10.848 1.684 0.494 0.466 0.889 0.278 CB 1.184 28 residues pruned to eliminate duplicates Z: 12 15.493 1.850 0.996 0.616 0.909 0.909 CB 1.246 12 residues pruned to eliminate duplicates Z: 13 5.035 1.766 0.233 0.502 0.750 0.583 CB 0.889 Z: 11 11.142 1.692 0.933 0.819 0.800 0.600 CB 1.021 11 residues pruned to eliminate duplicates Z: 7 2.678 1.546 0.141 0.253 0.667 0.333 N 1.235 Z: 15 22.928 1.642 0.976 0.853 1.000 0.786 CB 1.396 20 residues pruned to eliminate duplicates Z: 9 7.108 1.351 0.776 0.777 0.875 0.750 O 0.937 Z: 14 10.856 1.671 0.448 0.665 0.846 0.615 CB 1.262 10 residues pruned to eliminate duplicates Z: 19 12.275 1.596 0.846 0.577 0.778 0.389 CB 1.173 19 residues pruned to eliminate duplicates Z: 10 14.860 1.855 0.881 0.660 0.889 0.778 N 1.377 14 residues pruned to eliminate duplicates Z: 13 14.378 1.689 0.734 0.815 0.833 0.667 O 1.292 13 residues pruned to eliminate duplicates Z: 8 3.230 1.570 0.168 0.374 0.857 0.429 CB 0.889 Z: 7 12.018 1.695 1.164 0.763 1.000 0.667 CB 1.059 Z: 7 4.974 1.505 0.834 0.473 0.667 0.667 N 1.134 7 residues pruned to eliminate duplicates Z: 8 12.974 1.720 1.101 0.664 0.857 0.571 CB 1.360 8 residues pruned to eliminate duplicates Z: 11 14.641 1.869 0.769 0.813 1.000 0.600 CB 1.067 12 residues pruned to eliminate duplicates Z: 22 6.948 1.606 0.206 0.434 0.857 0.619 CB 0.978 26 residues pruned to eliminate duplicates Z: 9 2.438 1.408 -0.073 0.350 0.750 0.500 CB 1.036 Z: 6 3.171 1.533 0.101 0.390 1.000 0.600 CB 0.944 Z: 14 8.420 1.664 0.449 0.477 0.769 0.538 CB 1.289 14 residues pruned to eliminate duplicates Z: 11 11.488 1.780 0.671 0.567 0.800 0.600 O 1.431 12 residues pruned to eliminate duplicates Z: 8 8.221 1.724 0.815 0.624 0.857 0.714 CB 1.031 7 residues pruned to eliminate duplicates Z: 12 8.301 1.718 0.303 0.670 0.818 0.818 CB 1.168 Z: 9 11.653 1.651 0.437 0.907 1.000 0.875 O 1.235 9 residues pruned to eliminate duplicates Z: 10 17.804 1.880 0.818 0.679 1.000 0.778 N 1.473 10 residues pruned to eliminate duplicates Z: 9 15.619 1.797 0.588 0.823 1.000 1.000 CB 1.463 9 residues pruned to eliminate duplicates Z: 14 5.859 1.590 0.327 0.435 0.846 0.462 CB 0.973 Z: 8 5.025 1.644 0.438 0.377 0.714 0.571 CB 1.283 Z: 7 6.973 1.679 0.277 0.523 1.000 0.500 CB 1.298 7 residues pruned to eliminate duplicates Z: 7 4.511 1.494 0.821 0.369 0.833 0.500 CB 0.934 Z: 7 7.670 1.602 1.011 0.776 0.833 0.333 CB 0.914 7 residues pruned to eliminate duplicates Z: 9 3.589 1.610 0.273 0.444 0.625 0.250 CB 1.049 9 residues pruned to eliminate duplicates Z: 12 22.523 1.831 1.213 0.907 1.000 0.636 CB 1.191 16 residues pruned to eliminate duplicates Z: 16 20.300 1.700 0.743 0.855 1.000 0.667 CB 1.305 16 residues pruned to eliminate duplicates Z: 8 2.834 1.656 -0.067 0.716 1.000 0.714 CB 0.570 Z: 13 16.920 1.790 1.087 0.929 1.000 0.917 CB 0.915 13 residues pruned to eliminate duplicates Z: 10 15.688 1.800 0.689 0.855 1.000 1.000 CB 1.270 10 residues pruned to eliminate duplicates Z: 13 8.007 1.776 0.402 0.488 0.750 0.583 CB 1.252 13 residues pruned to eliminate duplicates Z: 10 3.053 1.487 0.484 0.223 0.667 0.333 CB 0.957 Z: 14 19.282 1.685 0.913 0.880 0.923 0.615 CB 1.303 17 residues pruned to eliminate duplicates Z: 11 11.600 1.798 0.917 0.605 0.900 0.800 CB 1.070 18 residues pruned to eliminate duplicates Z: 10 17.947 1.744 1.097 0.699 0.889 0.889 CB 1.535 11 residues pruned to eliminate duplicates Z: 6 4.782 1.724 0.267 0.524 1.000 0.400 CB 0.956 Z: 13 5.862 1.741 0.613 0.394 0.917 0.583 CB 0.735 Z: 14 7.517 1.594 0.399 0.320 1.000 0.538 CB 1.140 15 residues pruned to eliminate duplicates Z: 23 9.140 1.721 0.433 0.411 0.727 0.500 CB 1.193 23 residues pruned to eliminate duplicates Z: 8 7.140 1.500 0.603 0.515 1.000 0.571 CA 1.106 Z: 24 16.837 1.695 1.072 0.661 0.870 0.565 CB 0.990 16 residues pruned to eliminate duplicates Z: 18 14.488 1.634 0.562 0.782 0.824 0.706 CB 1.304 18 residues pruned to eliminate duplicates Z: 6 5.407 1.781 0.710 0.479 0.600 0.400 CB 1.352 6 residues pruned to eliminate duplicates Z: 19 17.028 1.862 0.796 0.432 0.944 0.389 CB 1.364 20 residues pruned to eliminate duplicates Z: 10 7.607 1.541 0.833 0.821 1.000 0.444 CB 0.680 14 residues pruned to eliminate duplicates Z: 9 9.409 1.674 0.541 0.765 0.875 0.625 CB 1.166 9 residues pruned to eliminate duplicates Z: 8 3.640 1.442 0.265 0.212 0.857 0.286 CB 1.236 Z: 35 12.600 1.676 0.383 0.326 0.853 0.441 CB 1.323 38 residues pruned to eliminate duplicates Z: 8 5.025 1.337 0.959 0.340 0.714 0.571 N 1.209 Z: 17 10.275 1.742 0.289 0.617 0.812 0.562 CB 1.261 10 residues pruned to eliminate duplicates Z: 8 8.363 1.576 0.840 0.672 0.714 0.571 CB 1.301 8 residues pruned to eliminate duplicates Z: 7 3.352 1.287 0.702 0.369 0.667 0.500 N 1.079 Z: 9 2.488 1.501 0.434 0.166 0.500 0.375 CB 1.227 9 residues pruned to eliminate duplicates Z: 9 3.428 1.410 0.406 0.474 0.875 0.750 CB 0.717 Z: 14 13.282 1.646 0.704 0.754 0.769 0.538 O 1.362 14 residues pruned to eliminate duplicates Z: 12 6.403 1.729 0.371 0.496 0.727 0.455 CB 1.125 12 residues pruned to eliminate duplicates Z: 10 9.211 1.770 0.650 0.542 0.778 0.667 CB 1.297 10 residues pruned to eliminate duplicates Z: 7 6.081 1.487 0.620 0.526 1.000 0.500 CB 1.004 Z: 21 17.644 1.679 0.777 0.825 0.900 0.700 CB 1.109 21 residues pruned to eliminate duplicates Z: 7 3.184 1.740 0.078 0.323 0.667 0.333 CB 1.263 7 residues pruned to eliminate duplicates Z: 6 2.838 1.500 0.575 0.121 0.800 0.400 O 1.082 Z: 13 21.776 1.786 0.957 0.848 1.000 0.583 CB 1.335 13 residues pruned to eliminate duplicates Z: 6 3.767 1.317 0.681 0.816 1.000 0.800 CB 0.578 Z: 6 2.531 1.444 0.494 0.443 0.600 0.400 CB 0.927 Z: 10 8.171 1.504 0.600 0.574 0.889 0.667 N 1.185 8 residues pruned to eliminate duplicates Z: 7 6.427 1.674 0.198 0.517 1.000 0.833 CA 1.286 7 residues pruned to eliminate duplicates 8 1.636 1.357 0.210 0.212 0.714 0.571 C 0.741 ? Z: 13 5.204 1.561 0.233 0.502 0.750 0.500 CB 1.038 13 residues pruned to eliminate duplicates Z: 20 13.981 1.733 0.748 0.489 0.842 0.474 CB 1.271 23 residues pruned to eliminate duplicates Z: 18 15.282 1.865 0.707 0.488 0.824 0.706 CB 1.431 19 residues pruned to eliminate duplicates Z: 6 3.674 1.390 0.204 0.788 1.000 0.600 CB 0.763 6 residues pruned to eliminate duplicates Z: 6 5.270 1.669 0.171 0.651 0.800 0.800 O 1.310 Z: 7 2.665 1.499 0.978 0.469 0.833 0.667 CB 0.454 Z: 6 4.469 1.441 0.307 0.786 1.000 0.400 CB 0.825 5 residues pruned to eliminate duplicates 6 1.551 1.540 0.745 0.622 0.800 0.800 CB 0.288 ? Z: 9 4.461 1.632 0.223 0.345 0.750 0.625 CB 1.248 13 residues pruned to eliminate duplicates Z: 8 2.289 1.371 0.743 0.231 0.714 0.286 CB 0.694 8 residues pruned to eliminate duplicates Z: 7 10.231 1.577 0.593 0.855 1.000 0.833 CB 1.227 7 residues pruned to eliminate duplicates Z: 10 14.061 1.881 0.544 0.483 1.000 0.667 N 1.641 10 residues pruned to eliminate duplicates Z: 7 3.952 1.595 0.619 0.406 0.833 0.333 CB 0.828 Z: 7 3.331 1.403 0.322 0.420 1.000 0.667 N 0.797 Z: 8 8.670 1.790 0.312 0.635 1.000 0.571 CB 1.230 8 residues pruned to eliminate duplicates Z: 6 3.424 1.590 -0.017 0.335 0.800 0.400 CB 1.467 4 residues pruned to eliminate duplicates Z: 12 6.869 1.375 0.840 0.666 0.818 0.273 CB 0.858 Z: 12 6.526 1.586 0.564 0.265 0.818 0.545 CB 1.268 12 residues pruned to eliminate duplicates Z: 7 7.326 1.616 0.663 0.866 1.000 0.833 CB 0.815 7 residues pruned to eliminate duplicates Z: 6 2.554 1.222 0.488 0.368 0.800 0.600 CB 0.904 6 0.850 1.593 -0.035 0.100 0.400 0.200 CB 1.031 ? Z: 6 2.002 1.307 0.104 0.307 0.800 0.400 N 0.961 6 0.899 1.338 0.565 0.418 0.600 0.400 CB 0.349 ? Z: 16 12.083 1.733 0.679 0.476 0.867 0.533 CB 1.268 8 residues pruned to eliminate duplicates Z: 6 6.393 1.768 0.367 0.461 1.000 0.600 CB 1.232 6 residues pruned to eliminate duplicates Z: 7 3.671 1.498 0.004 0.413 1.000 0.667 N 1.091 6 1.949 1.242 0.564 0.311 0.600 0.400 O 0.922 ? Z: 9 2.480 1.440 0.225 0.190 0.625 0.250 O 1.152 Z: 6 4.451 1.526 0.487 0.508 0.800 0.800 CB 1.088 5 residues pruned to eliminate duplicates 6 1.514 1.377 0.191 0.365 0.800 0.400 CB 0.597 ? Z: 9 2.968 1.656 0.616 0.413 0.625 0.500 CB 0.688 Z: 6 7.895 1.451 1.063 0.753 1.000 0.800 CB 0.941 Z: 24 6.764 1.468 0.349 0.372 0.826 0.478 CB 0.989 22 residues pruned to eliminate duplicates Z: 8 10.058 1.835 0.719 0.602 1.000 0.571 CB 1.093 Z: 6 4.071 1.814 0.842 0.820 1.000 1.000 CB 0.413 6 residues pruned to eliminate duplicates Z: 7 3.104 1.439 0.222 0.345 1.000 0.667 CB 0.853 Z: 7 3.862 1.496 0.485 0.387 0.667 0.500 CB 1.200 Z: 6 2.474 1.580 0.838 0.572 0.800 0.600 CB 0.445 Z: 10 11.175 1.694 0.533 0.798 0.889 0.556 CB 1.244 10 residues pruned to eliminate duplicates Z: 19 16.785 1.694 0.878 0.889 0.889 0.500 CB 1.007 19 residues pruned to eliminate duplicates Z: 6 2.853 1.361 0.026 0.398 1.000 0.400 O 1.018 Z: 7 2.830 1.350 -0.016 0.342 1.000 0.333 CB 1.033 Z: 8 3.686 1.289 0.536 0.278 0.857 0.286 CB 1.055 Z: 6 3.870 1.458 0.364 0.658 0.800 0.600 CB 0.940 Z: 8 8.306 1.569 0.793 0.882 1.000 0.714 CB 0.807 8 residues pruned to eliminate duplicates Z: 11 6.072 1.634 0.373 0.215 0.900 0.200 CB 1.329 9 residues pruned to eliminate duplicates Z: 7 3.305 1.300 0.381 0.725 0.833 0.667 CB 0.736 7 residues pruned to eliminate duplicates Z: 10 4.841 1.660 0.486 0.518 0.556 0.444 CB 1.157 6 1.633 1.214 0.049 0.299 1.000 0.600 CB 0.718 ? Z: 13 13.077 1.612 0.782 0.860 1.000 0.917 CB 0.966 13 residues pruned to eliminate duplicates Z: 23 11.455 1.670 0.661 0.363 0.909 0.591 CB 1.122 25 residues pruned to eliminate duplicates Z: 11 4.388 1.556 0.191 0.361 0.700 0.500 N 1.242 Z: 6 4.586 1.635 0.458 0.685 1.000 0.800 CB 0.727 Z: 9 8.759 1.807 0.365 0.578 1.000 0.875 CB 1.165 9 residues pruned to eliminate duplicates Z: 9 8.894 1.614 0.137 0.732 1.000 0.750 CB 1.392 9 residues pruned to eliminate duplicates Z: 9 2.994 1.480 0.242 0.434 0.750 0.500 CB 0.823 Z: 15 8.797 1.541 0.800 0.572 0.786 0.643 CB 1.006 15 residues pruned to eliminate duplicates 278 residues left after pruning, divided into chains as follows: A: 14 B: 19 C: 13 D: 30 E: 8 F: 28 G: 7 H: 10 I: 15 J: 8 K: 6 L: 29 M: 26 N: 47 O: 18 CC for partial structure against native data = 36.15 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.530, Connect. = 0.670 for dens.mod. cycle 1 = 0.300, Contrast = 0.620, Connect. = 0.703 for dens.mod. cycle 2 = 0.300, Contrast = 0.729, Connect. = 0.737 for dens.mod. cycle 3 = 0.300, Contrast = 0.739, Connect. = 0.739 for dens.mod. cycle 4 = 0.300, Contrast = 0.747, Connect. = 0.741 for dens.mod. cycle 5 = 0.300, Contrast = 0.748, Connect. = 0.743 for dens.mod. cycle 6 = 0.300, Contrast = 0.750, Connect. = 0.743 for dens.mod. cycle 7 = 0.300, Contrast = 0.749, Connect. = 0.745 for dens.mod. cycle 8 = 0.300, Contrast = 0.749, Connect. = 0.746 for dens.mod. cycle 9 = 0.300, Contrast = 0.747, Connect. = 0.747 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1133 peaks > 0.5 sigma used to seed fragment search Space for about 576 unique residues taking solvent into account 283 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 18.905 1.788 0.640 0.892 1.000 0.812 CB 1.158 B: 17 20.969 1.935 0.368 0.907 1.000 1.000 CB 1.407 C: 15 28.163 2.062 0.586 0.908 1.000 0.929 CB 1.635 16 residues pruned to eliminate duplicates D: 17 12.819 1.908 0.576 0.382 0.875 0.500 CB 1.381 E: 17 19.686 1.854 0.434 0.889 1.000 0.750 CB 1.332 15 residues pruned to eliminate duplicates F: 16 24.901 1.886 0.795 0.939 1.000 1.000 CB 1.320 16 residues pruned to eliminate duplicates G: 15 25.963 1.976 0.630 0.832 1.000 0.786 CB 1.617 15 residues pruned to eliminate duplicates H: 9 2.398 1.519 0.261 0.252 0.750 0.500 CB 0.785 I: 7 15.154 2.058 0.839 0.691 0.833 0.500 CB 1.647 7 residues pruned to eliminate duplicates J: 15 23.342 1.817 0.656 0.888 1.000 1.000 CB 1.494 K: 17 22.768 1.837 0.692 0.898 1.000 0.875 CB 1.310 19 residues pruned to eliminate duplicates L: 20 22.152 1.829 0.774 0.899 0.895 0.895 CB 1.251 19 residues pruned to eliminate duplicates M: 21 17.990 1.667 0.647 0.792 0.950 0.400 CB 1.194 21 residues pruned to eliminate duplicates N: 8 12.403 2.015 0.504 0.857 1.000 0.429 CB 1.140 O: 17 9.032 1.595 0.708 0.366 0.812 0.438 CB 1.178 P: 6 5.846 1.797 0.584 0.492 0.800 0.800 CB 1.157 9 residues pruned to eliminate duplicates Q: 8 8.658 2.040 0.091 0.638 1.000 0.857 CB 1.292 R: 13 9.408 1.762 0.488 0.592 0.833 0.583 CB 1.138 S: 13 17.672 1.804 0.737 0.855 1.000 0.750 CB 1.202 13 residues pruned to eliminate duplicates T: 23 14.626 1.786 0.547 0.693 0.773 0.364 CB 1.225 U: 12 10.881 1.871 0.246 0.775 0.909 0.636 CB 1.215 9 residues pruned to eliminate duplicates V: 16 25.304 1.935 0.701 0.946 1.000 1.000 CB 1.373 16 residues pruned to eliminate duplicates W: 17 13.830 1.969 0.716 0.498 0.938 0.625 CB 1.093 X: 29 15.392 1.937 0.331 0.452 0.893 0.607 CB 1.327 30 residues pruned to eliminate duplicates Y: 9 17.403 2.032 0.871 0.684 0.875 0.875 CB 1.562 17 residues pruned to eliminate duplicates Z: 15 27.005 2.022 0.764 0.920 1.000 1.000 CB 1.425 15 residues pruned to eliminate duplicates Z: 9 17.200 2.038 0.880 0.750 0.875 0.750 CB 1.451 8 residues pruned to eliminate duplicates Z: 15 27.575 1.984 0.814 0.908 1.000 0.929 CB 1.454 15 residues pruned to eliminate duplicates Z: 19 19.006 2.011 0.643 0.651 0.944 0.667 CB 1.248 20 residues pruned to eliminate duplicates Z: 10 15.750 1.848 0.833 0.710 0.889 0.778 CB 1.441 Z: 16 14.343 1.951 0.882 0.538 0.867 0.533 CB 1.122 17 residues pruned to eliminate duplicates Z: 18 20.087 1.713 0.730 0.901 0.882 0.647 CB 1.329 Z: 20 13.415 1.822 0.699 0.438 0.895 0.474 CB 1.185 15 residues pruned to eliminate duplicates Z: 8 22.446 1.974 1.090 0.807 1.000 1.000 CB 1.573 8 residues pruned to eliminate duplicates Z: 8 6.398 1.961 0.301 0.887 1.000 1.000 CB 0.684 Z: 19 18.063 1.795 0.413 0.879 0.889 0.611 CB 1.370 19 residues pruned to eliminate duplicates Z: 20 17.946 1.710 0.470 0.856 0.947 0.684 CB 1.275 20 residues pruned to eliminate duplicates Z: 19 22.872 1.787 0.789 0.899 1.000 0.889 CB 1.206 15 residues pruned to eliminate duplicates Z: 10 16.460 2.071 0.506 0.877 1.000 0.556 CB 1.277 11 residues pruned to eliminate duplicates Z: 12 5.452 1.930 0.191 0.918 1.000 1.000 CB 0.504 12 residues pruned to eliminate duplicates Z: 8 6.229 1.941 0.111 0.575 0.714 0.714 CB 1.421 8 residues pruned to eliminate duplicates Z: 6 4.083 1.959 0.867 0.624 1.000 0.800 CB 0.444 Z: 19 15.265 1.838 0.676 0.521 0.889 0.667 CB 1.287 19 residues pruned to eliminate duplicates Z: 6 8.486 1.880 0.385 0.608 1.000 0.400 CB 1.316 6 residues pruned to eliminate duplicates Z: 10 4.333 1.755 0.732 0.373 0.667 0.444 CB 0.816 Z: 11 13.698 2.016 0.381 0.770 0.900 0.800 CB 1.362 11 residues pruned to eliminate duplicates Z: 9 13.588 1.897 0.412 0.859 1.000 0.875 CB 1.320 9 residues pruned to eliminate duplicates Z: 13 13.630 1.777 0.738 0.532 0.833 0.750 O 1.481 11 residues pruned to eliminate duplicates Z: 11 14.881 1.900 0.754 0.864 1.000 0.800 CB 1.035 11 residues pruned to eliminate duplicates Z: 15 23.220 1.955 0.957 0.921 1.000 0.643 CB 1.142 15 residues pruned to eliminate duplicates Z: 14 7.860 1.800 0.163 0.496 0.923 0.538 CB 1.132 6 residues pruned to eliminate duplicates Z: 14 13.755 1.753 0.991 0.689 0.769 0.692 CB 1.195 Z: 7 3.735 1.713 0.258 0.744 0.667 0.667 CB 0.853 7 residues pruned to eliminate duplicates Z: 6 3.954 1.787 -0.130 0.774 0.800 0.800 CB 1.116 Z: 6 4.155 1.757 0.390 0.630 0.800 0.600 CB 0.841 Z: 9 15.198 1.978 0.385 0.886 1.000 1.000 CB 1.415 9 residues pruned to eliminate duplicates Z: 16 21.463 1.776 0.625 0.854 0.933 0.733 CB 1.520 16 residues pruned to eliminate duplicates Z: 11 9.986 1.695 0.095 0.896 1.000 0.900 O 1.219 Z: 9 5.772 1.815 0.914 0.785 0.625 0.375 CB 0.732 Z: 13 6.886 1.780 0.284 0.458 0.750 0.667 CB 1.210 Z: 12 8.345 1.681 0.560 0.775 0.818 0.636 CB 0.919 21 residues pruned to eliminate duplicates Z: 9 11.437 1.723 0.486 0.849 1.000 0.500 CB 1.171 10 residues pruned to eliminate duplicates Z: 9 8.439 1.584 0.763 0.764 0.750 0.625 CB 1.127 10 residues pruned to eliminate duplicates Z: 12 18.037 1.803 0.601 0.793 1.000 0.545 CB 1.457 12 residues pruned to eliminate duplicates Z: 17 18.484 1.636 0.732 0.853 0.875 0.562 CB 1.378 16 residues pruned to eliminate duplicates Z: 24 14.477 1.743 0.388 0.605 0.913 0.609 CB 1.237 15 residues pruned to eliminate duplicates Z: 7 3.924 1.737 0.212 0.492 0.833 0.500 CB 0.921 Z: 7 6.258 1.491 0.597 0.454 1.000 0.500 N 1.124 Z: 10 4.042 1.554 0.281 0.452 0.889 0.667 CB 0.800 Z: 19 13.945 1.965 0.378 0.665 0.944 0.778 CB 1.103 19 residues pruned to eliminate duplicates Z: 10 11.161 1.712 0.558 0.636 0.889 0.556 CB 1.382 Z: 17 22.055 1.912 0.453 0.916 1.000 0.750 CB 1.402 17 residues pruned to eliminate duplicates Z: 6 4.413 1.751 0.955 0.275 0.800 0.400 CB 0.930 6 residues pruned to eliminate duplicates Z: 13 15.772 1.865 0.453 0.918 1.000 0.917 CB 1.185 13 residues pruned to eliminate duplicates Z: 12 6.743 1.608 0.535 0.548 0.818 0.545 CB 0.960 12 residues pruned to eliminate duplicates Z: 12 11.390 1.790 0.675 0.568 0.818 0.545 CB 1.310 13 residues pruned to eliminate duplicates Z: 27 16.903 1.885 0.750 0.626 0.769 0.538 CB 1.160 27 residues pruned to eliminate duplicates 6 1.896 1.285 0.282 0.459 0.600 0.200 O 0.894 ? Z: 8 4.865 1.694 0.283 0.536 0.857 0.571 CB 0.953 Z: 19 21.218 1.790 0.657 0.889 1.000 0.611 CB 1.214 19 residues pruned to eliminate duplicates Z: 18 14.271 1.755 0.330 0.822 0.941 0.765 CB 1.192 16 residues pruned to eliminate duplicates Z: 11 6.403 1.643 0.555 0.455 0.800 0.600 CB 1.037 Z: 15 18.884 1.913 0.600 0.788 1.000 0.571 CB 1.280 15 residues pruned to eliminate duplicates Z: 13 6.425 1.618 0.727 0.283 0.833 0.500 CB 1.018 13 residues pruned to eliminate duplicates Z: 12 7.848 1.509 0.593 0.805 0.818 0.636 CB 0.922 Z: 17 14.028 1.704 0.617 0.822 0.938 0.812 CB 1.027 17 residues pruned to eliminate duplicates Z: 6 2.797 1.298 0.298 0.549 0.800 0.400 N 0.885 Z: 9 13.014 1.966 0.625 0.836 1.000 0.875 CB 1.078 Z: 8 11.085 1.782 0.632 0.682 1.000 0.857 CB 1.219 6 residues pruned to eliminate duplicates Z: 19 13.214 1.842 0.695 0.434 0.889 0.556 CB 1.202 24 residues pruned to eliminate duplicates 7 1.850 1.485 0.547 0.249 0.667 0.500 CB 0.659 ? Z: 10 5.445 1.688 0.443 0.234 0.778 0.667 CB 1.305 Z: 16 14.765 1.897 0.645 0.481 0.800 0.600 CB 1.556 16 residues pruned to eliminate duplicates Z: 8 3.309 1.428 0.508 0.477 0.571 0.143 CB 1.040 Z: 13 8.097 1.676 0.596 0.386 0.833 0.417 CB 1.184 Z: 8 8.624 1.678 0.808 0.545 1.000 0.714 CB 1.027 Z: 10 11.165 1.681 0.727 0.827 0.889 0.889 CB 1.087 10 residues pruned to eliminate duplicates Z: 12 5.057 1.641 0.468 0.308 0.909 0.455 CB 0.862 6 residues pruned to eliminate duplicates Z: 15 16.040 1.952 0.865 0.593 0.929 0.714 CB 1.160 15 residues pruned to eliminate duplicates Z: 13 6.394 1.704 -0.059 0.523 0.917 0.333 CB 1.228 Z: 11 5.454 1.671 0.136 0.573 0.800 0.600 CB 1.058 11 residues pruned to eliminate duplicates Z: 16 17.018 1.747 0.516 0.850 0.933 0.800 CB 1.316 16 residues pruned to eliminate duplicates Z: 7 5.084 1.532 0.846 0.744 0.667 0.167 CB 0.885 7 residues pruned to eliminate duplicates Z: 13 15.492 1.744 0.497 0.869 0.917 0.833 CB 1.365 13 residues pruned to eliminate duplicates Z: 6 2.016 1.773 -0.247 0.769 1.000 0.800 CB 0.532 Z: 10 4.468 1.611 0.213 0.657 0.889 0.556 CB 0.741 10 residues pruned to eliminate duplicates Z: 8 9.734 1.752 0.218 0.862 1.000 0.571 O 1.266 8 residues pruned to eliminate duplicates Z: 11 10.872 1.583 1.122 0.880 0.800 0.500 CB 0.927 Z: 10 4.440 1.650 0.266 0.281 0.778 0.444 CB 1.167 10 residues pruned to eliminate duplicates Z: 14 24.067 2.102 0.515 0.943 1.000 1.000 CB 1.453 14 residues pruned to eliminate duplicates Z: 12 20.011 1.769 0.797 0.909 1.000 0.909 CB 1.347 12 residues pruned to eliminate duplicates Z: 11 16.658 1.789 0.747 0.651 0.900 0.700 O 1.628 11 residues pruned to eliminate duplicates Z: 23 19.701 1.854 0.686 0.756 0.864 0.773 CB 1.239 23 residues pruned to eliminate duplicates Z: 11 9.770 1.600 0.935 0.730 1.000 0.700 CB 0.811 11 residues pruned to eliminate duplicates Z: 6 2.364 1.465 0.167 0.419 0.600 0.400 O 1.122 Z: 9 3.335 1.205 0.796 0.572 0.750 0.375 CB 0.677 Z: 12 5.732 1.425 0.640 0.404 0.818 0.364 N 0.999 Z: 14 7.347 1.603 0.602 0.448 0.692 0.308 N 1.208 26 residues pruned to eliminate duplicates Z: 11 17.549 1.935 0.656 0.674 0.900 0.700 CB 1.638 11 residues pruned to eliminate duplicates Z: 16 9.772 1.633 0.586 0.540 0.800 0.733 N 1.171 16 residues pruned to eliminate duplicates Z: 12 11.410 1.842 0.474 0.480 0.818 0.455 N 1.580 12 residues pruned to eliminate duplicates Z: 7 5.492 1.937 -0.178 0.615 0.833 0.500 CB 1.515 Z: 6 2.116 1.427 0.209 0.291 1.000 0.600 CB 0.693 Z: 8 3.238 1.538 0.485 0.155 0.857 0.143 CB 0.955 Z: 7 7.342 1.676 0.682 0.620 0.833 0.500 N 1.139 7 residues pruned to eliminate duplicates Z: 8 3.102 1.494 -0.004 0.306 0.857 0.429 N 1.141 Z: 15 9.797 1.639 0.349 0.732 0.857 0.714 CB 1.122 10 residues pruned to eliminate duplicates Z: 10 6.338 1.662 0.134 0.592 1.000 0.667 CB 1.026 Z: 7 2.077 1.404 0.007 0.362 0.667 0.333 CB 1.043 Z: 12 7.615 1.577 0.449 0.819 0.818 0.727 CB 0.932 21 residues pruned to eliminate duplicates Z: 7 4.729 1.595 0.229 0.678 1.000 0.667 N 0.837 Z: 20 24.698 1.778 0.875 0.889 1.000 0.947 CB 1.223 19 residues pruned to eliminate duplicates Z: 10 9.565 1.712 0.396 0.886 1.000 0.889 CB 0.962 10 residues pruned to eliminate duplicates Z: 19 18.195 1.814 0.636 0.889 0.944 0.722 CB 1.102 19 residues pruned to eliminate duplicates Z: 10 9.196 1.579 0.735 0.528 0.778 0.667 CB 1.399 10 residues pruned to eliminate duplicates Z: 11 6.616 1.530 0.612 0.772 0.800 0.400 CB 0.834 11 residues pruned to eliminate duplicates Z: 8 3.846 1.479 0.041 0.450 0.857 0.571 CB 1.160 Z: 11 18.253 1.778 0.939 0.859 0.900 0.700 CB 1.369 10 residues pruned to eliminate duplicates Z: 6 2.446 1.624 0.479 0.311 1.000 0.600 CB 0.561 Z: 6 3.148 1.755 0.588 0.340 0.800 0.600 CB 0.752 5 residues pruned to eliminate duplicates Z: 14 14.370 1.784 0.519 0.867 0.923 0.692 CB 1.166 14 residues pruned to eliminate duplicates Z: 8 2.432 1.409 0.298 0.247 0.714 0.429 CB 0.942 Z: 7 7.159 1.862 0.685 0.810 1.000 1.000 CB 0.712 8 residues pruned to eliminate duplicates Z: 16 15.947 1.790 0.600 0.801 0.867 0.600 CB 1.275 16 residues pruned to eliminate duplicates Z: 6 4.566 1.625 0.552 0.446 1.000 0.800 CB 0.856 Z: 10 5.134 1.553 0.209 0.525 0.889 0.444 CB 1.000 10 residues pruned to eliminate duplicates Z: 9 5.193 1.839 -0.069 0.762 0.875 0.750 CB 0.971 Z: 8 3.960 1.554 0.169 0.508 0.714 0.429 N 1.144 7 residues pruned to eliminate duplicates Z: 9 6.846 1.696 0.342 0.654 0.875 0.750 CB 1.054 9 residues pruned to eliminate duplicates Z: 8 2.583 1.555 0.132 0.227 0.714 0.429 CB 1.068 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 10.324 1.772 0.355 0.786 0.909 0.818 CB 1.109 19 residues pruned to eliminate duplicates Z: 11 13.321 1.795 0.341 0.821 1.000 0.900 CB 1.325 17 residues pruned to eliminate duplicates Z: 9 10.961 1.801 0.202 0.902 1.000 0.875 CB 1.276 9 residues pruned to eliminate duplicates Z: 9 5.462 1.853 0.135 0.521 0.875 0.625 CB 1.029 9 residues pruned to eliminate duplicates Z: 11 12.488 1.850 0.259 0.773 1.000 1.000 CB 1.331 11 residues pruned to eliminate duplicates Z: 12 11.362 1.802 0.213 0.775 1.000 0.909 CB 1.229 12 residues pruned to eliminate duplicates Z: 11 9.769 1.768 0.224 0.811 1.000 0.700 CB 1.089 11 residues pruned to eliminate duplicates Z: 16 10.721 1.668 0.331 0.708 0.867 0.800 CB 1.191 12 residues pruned to eliminate duplicates Z: 13 12.761 1.605 0.402 0.827 1.000 0.750 O 1.234 13 residues pruned to eliminate duplicates Z: 13 13.234 1.647 0.485 0.833 1.000 0.667 CB 1.172 13 residues pruned to eliminate duplicates Z: 12 9.782 1.513 0.492 0.831 0.909 0.818 CB 1.079 12 residues pruned to eliminate duplicates Z: 24 13.293 1.955 0.321 0.537 0.913 0.565 CB 1.134 28 residues pruned to eliminate duplicates Z: 12 13.254 1.848 0.810 0.574 0.818 0.364 CB 1.359 12 residues pruned to eliminate duplicates Z: 14 8.936 1.860 0.328 0.402 0.846 0.538 CB 1.315 14 residues pruned to eliminate duplicates Z: 16 17.276 2.039 0.555 0.653 0.867 0.733 CB 1.409 16 residues pruned to eliminate duplicates Z: 10 14.078 2.004 0.648 0.750 0.889 0.444 CB 1.279 10 residues pruned to eliminate duplicates Z: 19 15.707 1.984 0.605 0.520 0.889 0.611 CB 1.283 19 residues pruned to eliminate duplicates Z: 21 15.165 1.987 0.379 0.494 0.950 0.450 CB 1.311 20 residues pruned to eliminate duplicates Z: 8 7.844 1.899 0.515 0.770 0.714 0.571 CB 1.135 8 residues pruned to eliminate duplicates Z: 8 5.501 2.112 0.336 0.444 0.714 0.571 CB 1.093 8 residues pruned to eliminate duplicates Z: 7 12.422 2.250 0.786 0.522 0.833 0.667 CB 1.482 7 residues pruned to eliminate duplicates Z: 19 16.371 2.047 0.359 0.606 0.889 0.611 CB 1.411 19 residues pruned to eliminate duplicates Z: 13 17.278 2.107 0.460 0.691 1.000 0.667 CB 1.361 13 residues pruned to eliminate duplicates Z: 14 15.376 1.837 0.646 0.777 1.000 0.538 CB 1.104 15 residues pruned to eliminate duplicates Z: 13 17.920 1.849 0.855 0.860 1.000 0.667 CB 1.109 13 residues pruned to eliminate duplicates Z: 11 19.572 1.903 0.807 0.911 1.000 1.000 CB 1.276 11 residues pruned to eliminate duplicates Z: 13 13.996 1.640 0.940 0.913 0.917 0.833 CB 0.980 12 residues pruned to eliminate duplicates Z: 11 17.191 1.874 0.895 0.934 1.000 0.900 CB 1.067 12 residues pruned to eliminate duplicates Z: 11 16.939 1.861 0.990 0.882 0.900 0.600 CB 1.163 11 residues pruned to eliminate duplicates Z: 9 14.742 1.908 0.660 0.923 1.000 0.625 CB 1.156 9 residues pruned to eliminate duplicates Z: 13 19.300 1.936 0.752 0.819 1.000 0.750 CB 1.245 13 residues pruned to eliminate duplicates Z: 11 17.178 1.907 0.884 0.601 0.900 0.700 CB 1.527 11 residues pruned to eliminate duplicates Z: 13 10.217 1.862 0.704 0.476 0.833 0.750 CB 1.143 13 residues pruned to eliminate duplicates Z: 14 12.468 1.849 0.619 0.504 0.846 0.538 CB 1.359 14 residues pruned to eliminate duplicates Z: 10 11.989 2.010 0.586 0.564 0.778 0.667 CB 1.515 10 residues pruned to eliminate duplicates Z: 12 13.197 1.828 0.822 0.565 0.818 0.727 CB 1.371 12 residues pruned to eliminate duplicates Z: 9 18.596 2.037 0.895 0.700 0.875 0.875 CB 1.622 9 residues pruned to eliminate duplicates Z: 22 13.811 1.892 0.605 0.524 0.857 0.571 CB 1.130 22 residues pruned to eliminate duplicates Z: 6 3.913 1.478 1.095 0.485 0.600 0.200 N 0.956 Z: 20 22.379 1.745 0.638 0.902 0.947 0.526 CB 1.352 20 residues pruned to eliminate duplicates Z: 8 3.388 1.735 0.267 0.298 0.714 0.571 CB 1.022 8 residues pruned to eliminate duplicates Z: 12 4.040 1.488 0.383 0.282 0.727 0.364 CB 1.042 12 residues pruned to eliminate duplicates Z: 16 11.996 1.658 0.336 0.569 1.000 0.467 CB 1.308 16 residues pruned to eliminate duplicates Z: 52 22.194 1.793 0.690 0.540 0.804 0.549 CB 1.226 50 residues pruned to eliminate duplicates Z: 16 15.424 1.725 0.426 0.829 0.867 0.733 CB 1.406 18 residues pruned to eliminate duplicates Z: 19 17.373 1.735 0.573 0.799 0.889 0.722 CB 1.300 19 residues pruned to eliminate duplicates Z: 21 14.049 1.738 0.479 0.718 0.800 0.500 CB 1.253 21 residues pruned to eliminate duplicates Z: 15 13.274 1.694 0.629 0.770 0.786 0.571 CB 1.289 15 residues pruned to eliminate duplicates Z: 16 15.973 1.785 0.573 0.649 0.933 0.533 CB 1.370 16 residues pruned to eliminate duplicates Z: 11 15.868 1.885 0.481 0.780 1.000 0.900 CB 1.404 11 residues pruned to eliminate duplicates Z: 17 13.458 1.735 0.543 0.660 0.875 0.688 CB 1.239 17 residues pruned to eliminate duplicates Z: 23 15.705 1.773 0.599 0.628 0.818 0.500 CB 1.279 26 residues pruned to eliminate duplicates Z: 12 20.827 1.841 0.545 0.886 1.000 0.818 CB 1.593 15 residues pruned to eliminate duplicates Z: 13 16.478 1.843 0.449 0.896 0.833 0.833 CB 1.531 13 residues pruned to eliminate duplicates Z: 17 19.245 1.810 0.640 0.807 0.875 0.812 CB 1.417 17 residues pruned to eliminate duplicates Z: 16 16.145 1.784 0.724 0.706 0.867 0.600 CB 1.296 16 residues pruned to eliminate duplicates Z: 12 19.457 1.863 0.914 0.808 0.909 0.727 CB 1.384 12 residues pruned to eliminate duplicates Z: 18 19.702 1.845 0.618 0.824 0.941 0.824 CB 1.285 19 residues pruned to eliminate duplicates Z: 16 13.926 1.722 0.680 0.881 1.000 0.733 CB 0.900 14 residues pruned to eliminate duplicates Z: 17 13.751 1.742 0.593 0.700 0.938 0.500 CB 1.102 17 residues pruned to eliminate duplicates Z: 11 8.965 1.718 0.500 0.773 0.900 0.700 CB 0.960 11 residues pruned to eliminate duplicates Z: 15 8.978 1.696 0.712 0.472 0.714 0.500 CB 1.190 15 residues pruned to eliminate duplicates Z: 10 6.985 1.753 0.753 0.580 0.778 0.444 CB 0.902 10 residues pruned to eliminate duplicates Z: 10 7.168 1.712 0.804 0.525 0.778 0.444 CB 0.971 10 residues pruned to eliminate duplicates Z: 9 5.462 1.745 0.537 0.544 0.875 0.500 CB 0.788 9 residues pruned to eliminate duplicates Z: 18 7.942 1.721 0.310 0.361 0.824 0.412 N 1.206 Z: 7 4.234 1.796 -0.007 0.488 0.667 0.333 CB 1.472 7 residues pruned to eliminate duplicates Z: 28 15.176 1.757 0.489 0.521 0.889 0.481 CB 1.230 46 residues pruned to eliminate duplicates Z: 31 17.083 1.777 0.484 0.597 0.900 0.500 CB 1.197 31 residues pruned to eliminate duplicates Z: 18 15.865 1.804 0.423 0.871 1.000 0.824 CB 1.093 19 residues pruned to eliminate duplicates Z: 18 13.291 1.761 0.464 0.806 0.941 0.824 CB 1.017 18 residues pruned to eliminate duplicates Z: 21 14.260 1.735 0.494 0.583 0.900 0.600 CB 1.261 21 residues pruned to eliminate duplicates Z: 20 14.418 1.771 0.580 0.554 0.895 0.632 CB 1.254 20 residues pruned to eliminate duplicates Z: 17 12.129 1.817 0.494 0.519 0.750 0.500 CB 1.462 17 residues pruned to eliminate duplicates Z: 22 13.414 1.771 0.597 0.408 0.857 0.333 CB 1.330 22 residues pruned to eliminate duplicates Z: 20 9.392 1.781 0.414 0.536 0.684 0.421 CB 1.207 20 residues pruned to eliminate duplicates Z: 23 15.365 1.760 0.537 0.591 0.864 0.636 CB 1.286 23 residues pruned to eliminate duplicates Z: 9 6.657 1.615 0.247 0.636 1.000 0.750 CB 1.029 9 residues pruned to eliminate duplicates Z: 19 13.584 1.832 0.477 0.595 0.889 0.667 CB 1.216 19 residues pruned to eliminate duplicates Z: 33 20.322 1.792 0.647 0.667 0.906 0.625 CB 1.151 33 residues pruned to eliminate duplicates Z: 21 11.093 1.737 0.369 0.555 0.850 0.600 CB 1.163 21 residues pruned to eliminate duplicates Z: 21 14.276 1.799 0.378 0.636 0.900 0.650 CB 1.259 21 residues pruned to eliminate duplicates Z: 7 4.471 1.417 0.418 0.640 0.833 0.333 N 0.956 Z: 9 4.891 1.337 0.455 0.654 0.750 0.250 N 1.028 7 residues pruned to eliminate duplicates Z: 6 2.978 1.366 0.318 0.393 1.000 0.600 N 0.828 6 residues pruned to eliminate duplicates Z: 13 8.510 1.766 0.557 0.295 0.833 0.583 CB 1.349 21 residues pruned to eliminate duplicates Z: 6 3.080 1.563 0.144 0.223 0.800 0.400 CB 1.333 6 residues pruned to eliminate duplicates Z: 12 7.242 1.679 0.305 0.301 0.909 0.364 CB 1.368 12 residues pruned to eliminate duplicates Z: 6 8.085 2.035 0.590 0.281 1.000 0.200 CB 1.431 6 residues pruned to eliminate duplicates Z: 16 21.855 2.041 1.037 0.578 1.000 0.733 CB 1.259 21 residues pruned to eliminate duplicates Z: 6 5.497 1.583 0.605 0.408 1.000 0.400 O 1.065 6 residues pruned to eliminate duplicates Z: 30 21.557 1.910 0.780 0.512 0.862 0.759 CB 1.349 30 residues pruned to eliminate duplicates Z: 30 20.142 1.946 0.654 0.497 0.862 0.690 CB 1.352 31 residues pruned to eliminate duplicates Z: 7 7.267 1.566 0.824 0.314 1.000 0.333 CA 1.276 7 residues pruned to eliminate duplicates Z: 12 13.982 2.011 0.541 0.431 0.909 0.545 CB 1.608 12 residues pruned to eliminate duplicates Z: 14 12.225 2.001 0.424 0.533 0.923 0.615 CB 1.248 14 residues pruned to eliminate duplicates Z: 32 17.303 1.909 0.562 0.478 0.871 0.548 CB 1.223 32 residues pruned to eliminate duplicates Z: 9 17.458 2.059 0.575 0.602 1.000 0.750 CB 1.728 9 residues pruned to eliminate duplicates Z: 18 18.295 1.852 0.757 0.579 0.941 0.765 CB 1.343 16 residues pruned to eliminate duplicates Z: 7 6.425 1.473 0.853 0.335 0.833 0.667 C 1.381 7 residues pruned to eliminate duplicates Z: 29 16.634 1.933 0.513 0.422 0.893 0.536 CB 1.306 29 residues pruned to eliminate duplicates Z: 13 11.219 1.920 0.653 0.553 0.833 0.750 CB 1.163 13 residues pruned to eliminate duplicates Z: 12 12.621 1.928 0.764 0.564 0.818 0.727 CB 1.286 12 residues pruned to eliminate duplicates Z: 14 11.306 1.877 0.488 0.538 0.846 0.615 CB 1.277 14 residues pruned to eliminate duplicates Z: 12 14.486 1.983 0.868 0.525 0.909 0.545 CB 1.265 12 residues pruned to eliminate duplicates Z: 14 12.443 1.888 0.640 0.508 0.846 0.615 CB 1.306 14 residues pruned to eliminate duplicates Z: 13 12.668 1.984 0.709 0.534 0.833 0.667 CB 1.252 13 residues pruned to eliminate duplicates Z: 23 17.048 1.943 0.477 0.506 0.864 0.500 CB 1.457 23 residues pruned to eliminate duplicates Z: 14 10.944 1.958 0.532 0.529 0.846 0.769 CB 1.162 14 residues pruned to eliminate duplicates Z: 15 10.918 1.944 0.638 0.487 0.857 0.643 CB 1.082 15 residues pruned to eliminate duplicates Z: 14 12.604 1.902 0.843 0.553 0.846 0.692 CB 1.119 14 residues pruned to eliminate duplicates Z: 29 19.579 1.819 0.621 0.624 0.964 0.607 CB 1.158 20 residues pruned to eliminate duplicates Z: 12 16.062 1.814 0.625 0.845 0.909 0.727 CB 1.344 12 residues pruned to eliminate duplicates Z: 18 16.837 1.822 0.706 0.718 0.882 0.471 CB 1.223 18 residues pruned to eliminate duplicates Z: 19 19.166 1.805 0.815 0.769 0.889 0.611 CB 1.222 19 residues pruned to eliminate duplicates Z: 36 15.362 1.805 0.504 0.567 0.829 0.629 CB 1.081 36 residues pruned to eliminate duplicates Z: 13 12.651 1.853 0.509 0.743 0.833 0.750 CB 1.262 13 residues pruned to eliminate duplicates Z: 13 12.242 1.823 0.558 0.792 0.917 0.667 CB 1.051 13 residues pruned to eliminate duplicates Z: 24 20.175 1.847 0.793 0.661 0.870 0.652 CB 1.258 24 residues pruned to eliminate duplicates Z: 24 21.480 1.843 0.884 0.687 0.870 0.652 CB 1.250 24 residues pruned to eliminate duplicates Z: 28 17.807 1.784 0.690 0.577 0.852 0.519 CB 1.239 28 residues pruned to eliminate duplicates Z: 21 24.062 1.763 1.003 0.744 0.950 0.350 CB 1.289 21 residues pruned to eliminate duplicates Z: 28 17.963 1.758 0.735 0.617 0.815 0.593 CB 1.245 28 residues pruned to eliminate duplicates Z: 10 9.309 1.742 0.914 0.528 0.778 0.444 CB 1.164 10 residues pruned to eliminate duplicates Z: 10 8.069 1.729 0.916 0.552 0.778 0.444 CB 0.992 10 residues pruned to eliminate duplicates Z: 27 19.015 1.788 0.906 0.626 0.846 0.423 CB 1.149 27 residues pruned to eliminate duplicates Z: 17 7.924 1.671 0.797 0.363 0.750 0.312 CB 1.019 17 residues pruned to eliminate duplicates Z: 27 19.092 1.828 0.692 0.675 0.885 0.500 CB 1.165 27 residues pruned to eliminate duplicates Z: 27 17.180 1.786 0.655 0.647 0.885 0.423 CB 1.123 27 residues pruned to eliminate duplicates Z: 23 23.771 1.842 0.932 0.711 0.909 0.682 CB 1.294 30 residues pruned to eliminate duplicates Z: 6 3.512 1.526 0.736 0.594 0.600 0.400 CB 0.904 Z: 6 2.602 1.530 0.546 0.586 0.600 0.400 CB 0.755 6 residues pruned to eliminate duplicates Z: 30 22.259 1.774 0.915 0.577 0.931 0.552 CB 1.213 28 residues pruned to eliminate duplicates 6 1.741 1.309 0.873 0.490 1.000 0.600 CB 0.321 ? Z: 9 4.482 1.403 0.445 0.706 0.625 0.500 CB 1.036 9 residues pruned to eliminate duplicates Z: 8 4.967 1.462 0.559 0.557 0.714 0.429 N 1.091 8 residues pruned to eliminate duplicates Z: 13 11.386 1.490 0.633 0.737 1.000 0.750 O 1.092 13 residues pruned to eliminate duplicates Z: 11 10.445 1.604 0.523 0.698 1.000 0.600 CB 1.128 11 residues pruned to eliminate duplicates Z: 15 10.087 1.715 0.586 0.365 0.857 0.571 CB 1.336 15 residues pruned to eliminate duplicates Z: 15 10.492 1.729 0.372 0.586 0.929 0.714 CB 1.173 15 residues pruned to eliminate duplicates Z: 17 4.849 1.649 0.328 0.254 0.750 0.312 CB 0.979 17 residues pruned to eliminate duplicates Z: 19 11.437 1.660 0.489 0.546 0.944 0.167 CB 1.104 19 residues pruned to eliminate duplicates Z: 9 7.475 1.545 0.427 0.838 1.000 0.500 CB 0.897 9 residues pruned to eliminate duplicates Z: 30 8.697 1.695 0.226 0.360 0.897 0.345 CB 1.008 30 residues pruned to eliminate duplicates Z: 22 9.748 1.703 0.433 0.446 0.905 0.476 CB 1.018 22 residues pruned to eliminate duplicates Z: 13 6.116 1.607 0.587 0.413 0.667 0.417 CB 1.138 7 residues pruned to eliminate duplicates Z: 7 6.803 1.709 0.445 0.507 1.000 0.500 CB 1.116 7 residues pruned to eliminate duplicates Z: 19 15.300 1.952 0.453 0.571 0.944 0.667 CB 1.258 21 residues pruned to eliminate duplicates Z: 6 4.960 1.616 0.931 0.264 0.800 0.600 O 1.163 6 residues pruned to eliminate duplicates Z: 28 19.061 1.996 0.346 0.676 0.926 0.741 CB 1.254 28 residues pruned to eliminate duplicates Z: 20 13.326 1.880 0.333 0.595 0.947 0.895 CB 1.176 20 residues pruned to eliminate duplicates Z: 11 7.557 1.878 0.234 0.493 0.900 0.800 CB 1.153 18 residues pruned to eliminate duplicates Z: 19 20.673 1.903 0.388 0.771 0.944 0.722 CB 1.537 19 residues pruned to eliminate duplicates Z: 19 12.115 1.802 0.361 0.510 0.889 0.722 CB 1.297 19 residues pruned to eliminate duplicates Z: 10 9.046 1.853 0.154 0.552 0.889 0.333 CB 1.508 10 residues pruned to eliminate duplicates Z: 15 19.150 2.082 0.321 0.852 0.929 0.714 CB 1.482 15 residues pruned to eliminate duplicates Z: 20 20.886 2.047 0.549 0.723 0.947 0.579 CB 1.304 20 residues pruned to eliminate duplicates Z: 22 22.806 2.019 0.527 0.684 0.952 0.810 CB 1.431 22 residues pruned to eliminate duplicates Z: 19 18.197 1.995 0.471 0.693 0.889 0.722 CB 1.378 19 residues pruned to eliminate duplicates Z: 21 19.448 2.015 0.409 0.715 0.900 0.750 CB 1.401 21 residues pruned to eliminate duplicates Z: 25 15.333 1.920 0.347 0.664 0.917 0.625 CB 1.135 25 residues pruned to eliminate duplicates Z: 20 22.164 2.051 0.409 0.757 0.947 0.842 CB 1.479 20 residues pruned to eliminate duplicates Z: 22 25.509 1.981 0.707 0.713 0.952 0.667 CB 1.425 22 residues pruned to eliminate duplicates Z: 35 22.311 1.872 0.688 0.591 0.912 0.618 CB 1.217 28 residues pruned to eliminate duplicates Z: 15 27.035 1.973 0.867 0.934 1.000 0.857 N 1.368 15 residues pruned to eliminate duplicates Z: 21 21.825 1.995 0.775 0.713 0.900 0.700 CB 1.262 21 residues pruned to eliminate duplicates Z: 29 21.787 1.961 0.670 0.658 0.893 0.643 CB 1.216 29 residues pruned to eliminate duplicates Z: 21 26.433 1.960 0.624 0.823 1.000 0.800 CB 1.403 26 residues pruned to eliminate duplicates Z: 8 3.845 1.259 0.769 0.745 1.000 0.571 CB 0.524 8 residues pruned to eliminate duplicates Z: 6 6.754 1.463 0.627 0.808 1.000 0.400 CB 0.970 7 residues pruned to eliminate duplicates Z: 9 4.710 1.318 0.433 0.780 1.000 0.625 CB 0.689 7 residues pruned to eliminate duplicates Z: 10 10.232 1.363 0.845 0.822 1.000 0.222 CB 1.026 10 residues pruned to eliminate duplicates Z: 6 4.228 1.291 0.803 0.638 1.000 0.400 CB 0.714 287 residues left after pruning, divided into chains as follows: A: 9 B: 8 C: 7 D: 16 E: 10 F: 11 G: 18 H: 35 I: 8 J: 22 K: 48 L: 20 M: 38 N: 27 O: 10 CC for partial structure against native data = 40.74 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.559, Connect. = 0.682 for dens.mod. cycle 1 = 0.300, Contrast = 0.642, Connect. = 0.711 for dens.mod. cycle 2 = 0.300, Contrast = 0.750, Connect. = 0.743 for dens.mod. cycle 3 = 0.300, Contrast = 0.760, Connect. = 0.744 for dens.mod. cycle 4 = 0.300, Contrast = 0.766, Connect. = 0.745 for dens.mod. cycle 5 = 0.300, Contrast = 0.767, Connect. = 0.746 for dens.mod. cycle 6 = 0.300, Contrast = 0.766, Connect. = 0.747 for dens.mod. cycle 7 = 0.300, Contrast = 0.764, Connect. = 0.748 for dens.mod. cycle 8 = 0.300, Contrast = 0.762, Connect. = 0.749 for dens.mod. cycle 9 = 0.300, Contrast = 0.759, Connect. = 0.749 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 576 unique residues taking solvent into account 267 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 29.506 2.016 0.786 0.921 1.000 1.000 CB 1.542 B: 16 22.315 2.041 0.432 0.931 1.000 1.000 CB 1.377 16 residues pruned to eliminate duplicates C: 8 3.932 1.662 0.178 0.350 0.857 0.714 CB 1.042 D: 15 24.614 2.005 0.684 0.935 1.000 0.714 CB 1.358 15 residues pruned to eliminate duplicates E: 16 24.413 2.044 0.610 0.911 1.000 0.867 CB 1.358 15 residues pruned to eliminate duplicates F: 7 4.290 1.898 0.178 0.890 1.000 1.000 CB 0.564 G: 21 6.710 1.743 0.378 0.445 0.750 0.400 CB 0.881 8 residues pruned to eliminate duplicates H: 18 14.779 1.717 0.616 0.769 0.941 0.647 CB 1.081 I: 14 28.630 2.140 0.672 0.916 1.000 0.923 CB 1.568 14 residues pruned to eliminate duplicates J: 7 5.791 1.681 0.301 0.403 1.000 0.833 N 1.196 7 residues pruned to eliminate duplicates K: 10 18.448 2.000 0.886 0.638 0.889 0.778 CB 1.611 L: 18 23.207 1.809 0.698 0.892 1.000 0.941 CB 1.316 M: 8 18.039 2.016 1.066 0.744 1.000 0.714 CB 1.316 N: 7 6.484 1.910 0.400 0.696 0.833 0.833 CB 0.993 7 residues pruned to eliminate duplicates O: 19 20.510 1.846 0.557 0.847 0.944 0.778 CB 1.322 17 residues pruned to eliminate duplicates P: 19 17.607 1.763 0.807 0.829 0.889 0.722 CB 1.103 19 residues pruned to eliminate duplicates Q: 19 19.262 1.764 0.563 0.879 1.000 0.722 CB 1.194 19 residues pruned to eliminate duplicates R: 16 26.037 2.100 0.390 0.924 1.000 1.000 CB 1.618 16 residues pruned to eliminate duplicates S: 8 8.508 1.771 0.625 0.605 0.857 0.571 CB 1.180 T: 18 25.656 1.849 0.911 0.893 0.941 0.706 CB 1.343 18 residues pruned to eliminate duplicates U: 11 16.395 2.001 0.716 0.783 0.900 0.800 CB 1.308 V: 7 7.990 1.905 0.776 0.555 0.667 0.500 N 1.371 W: 8 10.468 1.933 0.507 0.604 1.000 0.714 CB 1.231 8 residues pruned to eliminate duplicates X: 15 19.052 1.816 0.647 0.930 1.000 0.929 CB 1.191 Y: 9 12.722 1.809 0.711 0.714 1.000 0.625 CB 1.197 8 residues pruned to eliminate duplicates Z: 6 5.104 1.682 0.749 0.629 0.600 0.400 CB 1.145 Z: 11 10.444 1.967 0.219 0.805 0.900 0.700 CB 1.173 10 residues pruned to eliminate duplicates Z: 17 9.628 1.654 0.726 0.472 0.750 0.438 CB 1.157 Z: 9 11.324 1.868 0.617 0.599 1.000 0.625 CB 1.206 Z: 9 22.752 2.191 0.638 0.905 1.000 1.000 CB 1.595 10 residues pruned to eliminate duplicates Z: 25 17.341 1.899 0.752 0.566 0.917 0.542 CB 1.089 19 residues pruned to eliminate duplicates Z: 19 21.994 1.842 0.478 0.888 1.000 0.889 CB 1.371 20 residues pruned to eliminate duplicates Z: 17 11.657 1.783 0.460 0.645 0.812 0.688 CB 1.204 Z: 17 18.318 2.065 0.697 0.695 1.000 0.688 CB 1.093 12 residues pruned to eliminate duplicates Z: 23 15.755 1.780 0.649 0.514 0.818 0.500 CB 1.379 17 residues pruned to eliminate duplicates Z: 10 10.984 1.987 0.583 0.794 0.778 0.333 CB 1.157 10 residues pruned to eliminate duplicates Z: 29 20.669 1.965 0.739 0.543 0.857 0.643 CB 1.278 25 residues pruned to eliminate duplicates Z: 6 13.725 1.999 0.758 0.828 1.000 0.600 CB 1.315 6 residues pruned to eliminate duplicates Z: 9 12.996 2.018 0.710 0.822 1.000 0.750 CB 1.007 9 residues pruned to eliminate duplicates Z: 15 22.411 1.984 0.406 0.886 1.000 0.857 CB 1.548 15 residues pruned to eliminate duplicates Z: 8 7.263 1.952 0.315 0.845 1.000 0.857 CB 0.795 Z: 11 6.158 1.745 0.405 0.327 0.700 0.300 O 1.373 11 residues pruned to eliminate duplicates Z: 12 17.916 1.965 0.580 0.847 1.000 0.636 CB 1.292 11 residues pruned to eliminate duplicates Z: 18 16.447 1.845 0.521 0.821 0.882 0.882 CB 1.220 18 residues pruned to eliminate duplicates Z: 17 22.448 1.844 0.748 0.896 0.875 0.812 CB 1.425 17 residues pruned to eliminate duplicates Z: 9 3.340 1.695 0.862 0.605 0.750 0.375 CB 0.452 Z: 14 16.548 1.765 0.560 0.825 1.000 0.462 CB 1.258 14 residues pruned to eliminate duplicates Z: 12 13.118 2.022 0.210 0.746 0.818 0.636 CB 1.585 15 residues pruned to eliminate duplicates Z: 9 11.272 1.952 0.634 0.826 0.875 0.875 CB 1.077 9 residues pruned to eliminate duplicates Z: 14 14.723 1.903 0.740 0.858 0.923 0.615 CB 0.984 14 residues pruned to eliminate duplicates Z: 13 11.677 1.820 0.843 0.515 0.917 0.667 CB 1.080 14 residues pruned to eliminate duplicates Z: 16 27.913 1.981 0.770 0.907 1.000 0.800 CB 1.461 16 residues pruned to eliminate duplicates Z: 10 8.556 1.759 0.588 0.575 0.778 0.778 CB 1.222 10 residues pruned to eliminate duplicates Z: 7 4.473 1.790 0.168 0.766 1.000 1.000 CB 0.690 Z: 8 6.402 1.684 0.578 0.480 0.857 0.571 CB 1.084 Z: 6 4.442 1.840 0.093 0.613 0.800 0.600 CB 1.110 Z: 22 11.523 1.874 0.431 0.462 0.810 0.524 CB 1.205 22 residues pruned to eliminate duplicates Z: 7 4.312 1.622 0.143 0.448 0.667 0.500 N 1.502 7 residues pruned to eliminate duplicates Z: 6 3.714 1.867 -0.056 0.605 1.000 1.000 CB 0.853 Z: 15 9.662 1.865 0.442 0.532 0.786 0.500 CB 1.185 15 residues pruned to eliminate duplicates Z: 9 2.845 1.564 0.612 0.334 0.500 0.375 CB 0.957 Z: 21 11.212 1.747 0.397 0.481 0.700 0.400 CB 1.496 21 residues pruned to eliminate duplicates Z: 9 14.041 2.118 0.610 0.888 1.000 0.750 CB 1.049 9 residues pruned to eliminate duplicates Z: 9 6.858 1.640 0.349 0.352 1.000 0.500 CB 1.287 9 residues pruned to eliminate duplicates Z: 10 6.225 1.833 0.503 0.391 0.667 0.444 CB 1.268 10 residues pruned to eliminate duplicates Z: 7 2.454 1.699 0.783 0.248 0.500 0.333 CB 0.885 Z: 16 13.239 1.753 0.741 0.756 0.800 0.533 CB 1.114 16 residues pruned to eliminate duplicates Z: 13 12.226 1.625 0.542 0.890 1.000 0.667 CB 1.013 Z: 13 28.299 1.867 0.956 0.922 1.000 0.917 CB 1.573 13 residues pruned to eliminate duplicates Z: 7 5.669 1.731 0.734 0.728 0.833 0.833 CB 0.754 9 residues pruned to eliminate duplicates Z: 6 2.753 1.814 0.546 0.818 0.800 0.600 CB 0.417 Z: 6 8.012 1.690 0.415 0.868 1.000 1.000 CB 1.096 Z: 15 18.935 1.834 0.671 0.942 1.000 0.786 CB 1.145 16 residues pruned to eliminate duplicates Z: 9 10.752 1.868 0.845 0.635 0.875 0.750 CB 1.110 Z: 9 4.979 1.689 0.459 0.668 1.000 0.625 CB 0.612 Z: 6 3.081 1.749 -0.102 0.571 0.800 0.800 CB 1.024 Z: 8 10.961 1.846 0.626 0.573 0.857 0.571 CB 1.500 8 residues pruned to eliminate duplicates Z: 9 8.510 1.729 0.341 0.653 0.875 0.500 CB 1.286 9 residues pruned to eliminate duplicates Z: 15 14.224 1.752 0.473 0.791 0.857 0.643 CB 1.332 15 residues pruned to eliminate duplicates Z: 11 5.678 1.599 0.724 0.300 0.700 0.500 N 1.163 11 residues pruned to eliminate duplicates Z: 6 3.334 1.522 0.222 0.486 0.800 0.600 N 1.016 Z: 11 4.861 1.714 0.402 0.296 0.700 0.400 CB 1.149 Z: 17 5.488 1.853 0.078 0.422 0.688 0.562 CB 1.083 Z: 19 13.973 1.751 0.472 0.808 1.000 0.611 CB 0.977 Z: 9 9.492 1.674 0.642 0.570 1.000 0.750 CB 1.141 9 residues pruned to eliminate duplicates Z: 15 27.994 2.011 0.644 0.868 1.000 0.857 CB 1.654 15 residues pruned to eliminate duplicates Z: 18 12.734 1.911 0.642 0.532 0.824 0.588 CB 1.158 8 residues pruned to eliminate duplicates Z: 20 16.496 1.753 0.490 0.771 0.895 0.579 CB 1.275 20 residues pruned to eliminate duplicates Z: 7 6.386 1.847 0.226 0.680 0.833 0.667 CB 1.170 6 residues pruned to eliminate duplicates Z: 10 10.528 1.694 0.247 0.913 1.000 0.889 CB 1.176 9 residues pruned to eliminate duplicates Z: 9 12.956 2.070 0.828 0.899 0.875 0.750 CB 0.989 9 residues pruned to eliminate duplicates Z: 20 17.601 1.965 0.627 0.621 0.895 0.684 CB 1.259 20 residues pruned to eliminate duplicates Z: 10 9.479 1.825 0.539 0.819 0.667 0.667 CB 1.279 10 residues pruned to eliminate duplicates Z: 15 10.397 1.810 0.764 0.565 0.857 0.500 CB 0.954 Z: 11 5.723 1.536 0.425 0.530 0.900 0.600 CB 0.893 Z: 11 6.852 1.684 0.648 0.549 0.800 0.400 CB 0.930 10 residues pruned to eliminate duplicates Z: 10 5.271 1.660 0.875 0.299 0.667 0.333 CB 1.061 Z: 7 6.985 1.611 0.573 0.825 1.000 0.667 CB 0.849 7 residues pruned to eliminate duplicates Z: 6 2.451 1.480 0.237 0.353 0.800 0.800 CB 0.878 Z: 9 4.530 1.549 0.525 0.397 0.750 0.500 CB 1.007 7 residues pruned to eliminate duplicates Z: 6 2.695 1.163 0.306 0.386 1.000 0.400 N 0.896 Z: 9 8.558 1.726 0.153 0.856 1.000 0.750 CB 1.121 9 residues pruned to eliminate duplicates Z: 12 6.109 1.758 0.488 0.359 0.818 0.545 CB 1.002 Z: 7 3.282 1.608 -0.008 0.401 0.833 0.667 CB 1.118 Z: 9 8.656 1.694 0.114 0.830 1.000 0.875 CB 1.219 Z: 9 12.576 1.814 0.349 0.849 1.000 0.875 CB 1.347 18 residues pruned to eliminate duplicates Z: 6 7.328 2.094 0.318 0.548 0.800 0.200 CB 1.416 6 residues pruned to eliminate duplicates Z: 9 8.972 1.774 0.677 0.554 0.750 0.625 CB 1.349 9 residues pruned to eliminate duplicates Z: 13 4.455 1.606 0.371 0.279 0.750 0.667 CB 1.000 13 residues pruned to eliminate duplicates Z: 6 3.411 1.629 0.189 0.500 0.800 0.400 CB 0.985 Z: 28 15.908 1.789 0.517 0.570 0.889 0.556 CB 1.185 33 residues pruned to eliminate duplicates Z: 7 13.972 1.789 0.400 0.883 1.000 0.833 O 1.647 7 residues pruned to eliminate duplicates Z: 11 3.672 1.824 -0.100 0.515 0.700 0.600 CB 0.996 Z: 10 13.872 1.790 0.701 0.686 1.000 0.778 CB 1.281 10 residues pruned to eliminate duplicates Z: 14 14.346 1.838 0.774 0.846 0.923 0.692 CB 0.982 14 residues pruned to eliminate duplicates 6 1.891 1.472 0.592 0.358 0.600 0.400 N 0.701 ? Z: 9 13.576 1.927 0.742 0.822 1.000 0.750 CB 1.081 9 residues pruned to eliminate duplicates Z: 7 2.158 1.565 0.295 0.330 0.667 0.500 CB 0.786 Z: 10 11.513 1.902 0.579 0.643 0.889 0.778 CB 1.258 16 residues pruned to eliminate duplicates Z: 23 15.234 1.777 0.477 0.577 0.955 0.500 CB 1.204 22 residues pruned to eliminate duplicates Z: 11 5.139 1.652 0.409 0.285 0.800 0.300 CB 1.111 Z: 14 9.139 1.736 0.835 0.454 1.000 0.462 CB 0.834 14 residues pruned to eliminate duplicates Z: 30 19.193 1.907 0.652 0.562 0.862 0.724 CB 1.235 30 residues pruned to eliminate duplicates Z: 7 3.527 1.580 0.262 0.453 0.833 0.500 CB 0.910 Z: 16 8.061 1.682 0.617 0.445 0.800 0.533 CB 1.012 16 residues pruned to eliminate duplicates Z: 12 7.999 1.611 0.641 0.549 0.909 0.545 CB 0.957 Z: 13 7.602 1.723 0.136 0.595 0.833 0.583 N 1.230 13 residues pruned to eliminate duplicates Z: 17 21.080 1.953 0.231 0.939 1.000 1.000 CB 1.523 17 residues pruned to eliminate duplicates Z: 19 5.765 1.604 0.218 0.273 0.778 0.333 CB 1.157 21 residues pruned to eliminate duplicates Z: 6 3.811 1.504 0.214 0.538 0.800 0.400 O 1.124 Z: 6 3.332 1.636 0.089 0.468 0.800 0.600 CB 1.080 6 residues pruned to eliminate duplicates Z: 8 3.259 1.796 0.318 0.584 0.857 0.571 CB 0.560 Z: 10 8.124 1.701 0.555 0.659 1.000 0.667 CB 0.883 10 residues pruned to eliminate duplicates Z: 16 27.455 1.989 0.629 0.909 1.000 1.000 CB 1.552 16 residues pruned to eliminate duplicates Z: 15 7.127 1.785 0.466 0.524 0.786 0.643 CB 0.905 17 residues pruned to eliminate duplicates Z: 6 2.444 1.752 0.188 0.507 1.000 0.600 CB 0.522 6 residues pruned to eliminate duplicates Z: 6 3.157 1.639 0.305 0.304 0.800 0.800 CB 1.026 Z: 7 4.412 1.555 0.440 0.273 0.833 0.667 CB 1.249 Z: 16 16.832 1.831 0.570 0.678 0.933 0.733 CB 1.375 16 residues pruned to eliminate duplicates Z: 6 3.859 1.600 0.059 0.697 1.000 0.800 CB 0.851 Z: 13 8.296 1.672 0.427 0.434 0.833 0.417 CB 1.289 13 residues pruned to eliminate duplicates Z: 22 11.036 1.775 0.439 0.434 0.810 0.429 CB 1.247 20 residues pruned to eliminate duplicates Z: 6 2.086 1.380 0.175 0.296 0.800 0.400 O 0.904 Z: 14 21.506 1.991 0.568 0.923 1.000 0.923 CB 1.343 14 residues pruned to eliminate duplicates Z: 9 11.293 1.829 0.933 0.598 0.875 0.625 CB 1.176 9 residues pruned to eliminate duplicates Z: 7 6.799 1.459 0.838 0.606 0.833 0.667 CB 1.123 5 residues pruned to eliminate duplicates Z: 6 3.218 1.628 0.598 0.643 0.800 0.600 CB 0.605 6 residues pruned to eliminate duplicates Z: 10 5.154 1.503 0.494 0.439 0.778 0.333 CB 1.049 9 residues pruned to eliminate duplicates Z: 14 6.862 1.849 0.359 0.433 0.846 0.538 CB 0.959 14 residues pruned to eliminate duplicates Z: 12 6.823 1.882 0.269 0.409 0.818 0.364 CB 1.158 12 residues pruned to eliminate duplicates Z: 16 7.962 1.773 0.670 0.375 0.800 0.600 CB 0.992 16 residues pruned to eliminate duplicates Z: 6 5.381 1.751 0.563 0.785 1.000 0.800 CB 0.684 Z: 8 10.596 1.731 0.679 0.565 1.000 0.143 CB 1.293 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 17 8.180 1.796 0.474 0.312 0.750 0.500 CB 1.268 27 residues pruned to eliminate duplicates Z: 9 12.553 1.923 0.638 0.664 1.000 0.875 CB 1.211 Z: 10 10.390 1.839 0.257 0.818 1.000 1.000 CB 1.136 16 residues pruned to eliminate duplicates Z: 10 8.645 1.855 0.311 0.694 0.889 0.889 CB 1.116 8 residues pruned to eliminate duplicates Z: 8 10.338 1.803 0.359 0.880 1.000 1.000 CB 1.155 8 residues pruned to eliminate duplicates Z: 11 10.082 1.841 0.289 0.711 0.900 0.500 CB 1.233 11 residues pruned to eliminate duplicates Z: 9 9.699 1.822 0.119 0.899 1.000 1.000 CB 1.202 9 residues pruned to eliminate duplicates Z: 21 9.111 1.623 0.166 0.550 0.850 0.550 CB 1.206 21 residues pruned to eliminate duplicates Z: 15 8.453 1.705 0.126 0.634 0.929 0.643 CB 1.117 15 residues pruned to eliminate duplicates Z: 13 9.285 1.773 0.216 0.711 0.917 0.500 CB 1.120 13 residues pruned to eliminate duplicates Z: 16 10.502 1.715 0.272 0.634 0.867 0.533 CB 1.266 16 residues pruned to eliminate duplicates Z: 17 9.151 1.606 0.286 0.668 0.875 0.625 CB 1.084 17 residues pruned to eliminate duplicates Z: 11 11.604 1.688 0.257 0.928 1.000 0.900 CB 1.211 11 residues pruned to eliminate duplicates Z: 6 2.712 1.315 0.251 0.550 1.000 0.600 O 0.702 5 residues pruned to eliminate duplicates Z: 11 15.822 1.680 0.663 0.919 1.000 0.900 CB 1.263 13 residues pruned to eliminate duplicates Z: 13 14.324 1.830 0.542 0.816 1.000 0.917 CB 1.114 13 residues pruned to eliminate duplicates Z: 19 14.222 2.004 0.428 0.564 1.000 0.722 CB 1.101 19 residues pruned to eliminate duplicates Z: 14 14.993 2.059 0.573 0.553 0.923 0.615 CB 1.321 14 residues pruned to eliminate duplicates Z: 13 15.910 2.006 0.760 0.567 1.000 0.750 CB 1.219 13 residues pruned to eliminate duplicates Z: 11 7.623 1.933 0.605 0.409 0.800 0.400 CB 1.069 11 residues pruned to eliminate duplicates Z: 24 12.870 1.930 0.567 0.358 0.913 0.565 CB 1.132 28 residues pruned to eliminate duplicates Z: 13 13.788 1.911 0.305 0.776 1.000 0.667 CB 1.250 13 residues pruned to eliminate duplicates Z: 15 14.629 1.987 0.554 0.559 1.000 0.714 CB 1.195 15 residues pruned to eliminate duplicates Z: 14 15.847 2.067 0.523 0.602 1.000 0.846 CB 1.266 14 residues pruned to eliminate duplicates Z: 11 14.172 1.806 0.649 0.834 0.900 0.700 CB 1.253 11 residues pruned to eliminate duplicates Z: 10 9.506 1.923 0.396 0.763 0.889 0.778 CB 1.052 11 residues pruned to eliminate duplicates Z: 11 11.620 1.889 0.791 0.796 0.800 0.300 CB 1.047 11 residues pruned to eliminate duplicates Z: 14 10.330 1.863 0.851 0.683 0.846 0.692 CB 0.830 14 residues pruned to eliminate duplicates Z: 11 13.644 1.966 1.000 0.712 0.800 0.400 CB 1.132 11 residues pruned to eliminate duplicates Z: 14 16.504 1.837 0.680 0.904 0.923 0.692 CB 1.144 14 residues pruned to eliminate duplicates Z: 9 11.481 1.834 1.001 0.761 0.875 0.625 CB 1.002 9 residues pruned to eliminate duplicates Z: 12 21.303 1.946 1.056 0.909 0.909 0.727 CB 1.253 12 residues pruned to eliminate duplicates Z: 16 15.812 1.838 0.823 0.764 0.933 0.400 CB 1.033 16 residues pruned to eliminate duplicates Z: 11 2.089 1.269 0.668 0.501 0.600 0.200 N 0.520 Z: 7 4.208 1.541 0.530 0.736 0.500 0.333 N 1.178 8 residues pruned to eliminate duplicates Z: 6 3.359 1.498 0.604 0.687 0.600 0.400 CB 0.878 6 residues pruned to eliminate duplicates Z: 21 18.746 2.005 0.594 0.611 1.000 0.750 CB 1.181 31 residues pruned to eliminate duplicates Z: 11 10.316 1.899 0.330 0.762 0.900 0.900 CB 1.137 11 residues pruned to eliminate duplicates Z: 10 13.804 1.938 0.569 0.820 1.000 1.000 CB 1.146 10 residues pruned to eliminate duplicates Z: 13 11.322 1.909 0.564 0.689 0.833 0.750 CB 1.104 13 residues pruned to eliminate duplicates Z: 14 14.419 1.874 0.647 0.721 0.923 0.538 CB 1.150 14 residues pruned to eliminate duplicates Z: 12 10.228 1.890 0.509 0.705 0.909 0.636 CB 0.987 12 residues pruned to eliminate duplicates Z: 27 13.727 1.826 0.387 0.570 0.846 0.500 CB 1.173 27 residues pruned to eliminate duplicates Z: 12 11.425 1.884 0.520 0.727 0.909 0.818 CB 1.079 12 residues pruned to eliminate duplicates Z: 12 15.168 1.873 0.652 0.891 1.000 0.818 CB 1.062 12 residues pruned to eliminate duplicates Z: 17 16.636 1.835 0.539 0.858 1.000 0.688 CB 1.084 17 residues pruned to eliminate duplicates Z: 17 15.675 1.877 0.589 0.765 0.938 0.875 CB 1.108 17 residues pruned to eliminate duplicates Z: 15 13.558 1.863 0.581 0.825 1.000 0.857 CB 0.929 15 residues pruned to eliminate duplicates Z: 28 18.716 1.861 0.574 0.615 0.963 0.741 CB 1.145 25 residues pruned to eliminate duplicates Z: 19 12.049 1.785 0.586 0.788 0.889 0.833 CB 0.876 19 residues pruned to eliminate duplicates Z: 16 14.826 1.878 0.509 0.847 0.933 0.667 CB 1.074 15 residues pruned to eliminate duplicates Z: 18 14.381 1.877 0.232 0.884 0.941 0.941 CB 1.157 18 residues pruned to eliminate duplicates Z: 9 4.031 1.689 0.444 0.393 0.750 0.500 O 0.873 9 residues pruned to eliminate duplicates Z: 10 4.092 1.802 0.086 0.439 0.889 0.778 CB 0.835 10 residues pruned to eliminate duplicates Z: 12 8.388 1.854 0.279 0.471 0.909 0.636 CB 1.208 12 residues pruned to eliminate duplicates Z: 13 7.012 1.752 0.167 0.505 0.833 0.750 CB 1.182 13 residues pruned to eliminate duplicates Z: 12 7.636 1.821 0.434 0.464 0.909 0.818 CB 1.006 12 residues pruned to eliminate duplicates Z: 17 11.125 1.791 0.310 0.573 0.875 0.688 CB 1.263 17 residues pruned to eliminate duplicates Z: 30 18.920 1.820 0.530 0.631 0.897 0.586 CB 1.244 30 residues pruned to eliminate duplicates Z: 9 10.936 1.808 0.775 0.693 0.750 0.750 O 1.346 9 residues pruned to eliminate duplicates Z: 19 13.423 1.827 0.367 0.626 0.889 0.611 CB 1.266 19 residues pruned to eliminate duplicates Z: 15 16.227 1.873 0.599 0.702 0.929 0.714 CB 1.297 15 residues pruned to eliminate duplicates Z: 20 14.604 1.839 0.598 0.606 0.842 0.789 CB 1.224 20 residues pruned to eliminate duplicates Z: 9 9.726 1.789 0.478 0.808 1.000 0.625 CB 0.995 9 residues pruned to eliminate duplicates Z: 7 11.000 1.877 0.393 0.836 1.000 0.833 CB 1.286 7 residues pruned to eliminate duplicates Z: 18 13.454 1.845 0.441 0.632 0.882 0.706 CB 1.229 19 residues pruned to eliminate duplicates Z: 10 8.783 1.760 0.502 0.740 0.889 0.556 CB 1.004 8 residues pruned to eliminate duplicates Z: 9 8.128 1.784 0.337 0.794 0.875 0.625 CB 1.064 9 residues pruned to eliminate duplicates Z: 8 4.142 1.388 0.162 0.475 0.857 0.286 N 1.162 6 1.529 1.246 0.241 0.600 0.800 0.600 CB 0.503 ? Z: 16 9.430 1.592 0.433 0.678 0.933 0.867 CB 0.971 16 residues pruned to eliminate duplicates Z: 19 7.388 1.693 0.412 0.367 0.778 0.667 CB 1.081 19 residues pruned to eliminate duplicates Z: 20 7.696 1.742 0.367 0.366 0.842 0.526 CB 1.016 19 residues pruned to eliminate duplicates Z: 10 8.303 1.785 0.067 0.843 1.000 0.778 CB 1.082 10 residues pruned to eliminate duplicates Z: 22 11.446 1.765 0.323 0.522 0.952 0.571 CB 1.098 22 residues pruned to eliminate duplicates Z: 32 11.530 1.741 0.262 0.483 0.903 0.677 CB 1.061 32 residues pruned to eliminate duplicates Z: 22 12.289 1.764 0.390 0.525 1.000 0.619 CB 1.066 22 residues pruned to eliminate duplicates Z: 20 11.454 1.743 0.275 0.545 0.947 0.684 CB 1.194 20 residues pruned to eliminate duplicates Z: 15 10.073 1.714 0.643 0.544 0.786 0.714 CB 1.166 15 residues pruned to eliminate duplicates Z: 17 9.777 1.785 0.381 0.659 0.875 0.688 CB 0.978 17 residues pruned to eliminate duplicates Z: 17 11.008 1.696 0.570 0.625 0.875 0.562 CB 1.051 17 residues pruned to eliminate duplicates Z: 19 14.720 1.943 0.652 0.482 0.944 0.611 CB 1.165 19 residues pruned to eliminate duplicates Z: 6 2.100 1.613 0.807 0.293 0.400 0.400 CA 1.016 Z: 7 3.049 1.614 0.332 0.396 0.667 0.500 CB 0.969 Z: 7 7.215 1.844 0.636 0.290 0.833 0.333 N 1.483 14 residues pruned to eliminate duplicates Z: 27 19.488 2.010 0.675 0.554 0.808 0.577 CB 1.334 27 residues pruned to eliminate duplicates Z: 17 18.199 2.023 0.789 0.652 0.812 0.688 CB 1.343 24 residues pruned to eliminate duplicates Z: 6 4.495 1.627 0.635 0.267 0.800 0.400 CB 1.231 6 residues pruned to eliminate duplicates Z: 16 22.697 2.023 0.942 0.639 0.933 0.800 CB 1.403 16 residues pruned to eliminate duplicates Z: 29 24.545 1.964 0.880 0.591 0.857 0.643 CB 1.344 28 residues pruned to eliminate duplicates Z: 7 4.141 1.538 0.642 0.401 0.833 0.667 CB 0.891 7 residues pruned to eliminate duplicates Z: 28 21.014 2.016 0.635 0.597 0.852 0.741 CB 1.313 29 residues pruned to eliminate duplicates Z: 6 3.110 1.396 1.170 0.453 0.600 0.400 N 0.803 6 residues pruned to eliminate duplicates Z: 10 21.095 2.059 0.927 0.733 0.889 0.778 CB 1.617 10 residues pruned to eliminate duplicates Z: 28 18.261 1.947 0.596 0.544 0.889 0.667 CB 1.219 28 residues pruned to eliminate duplicates Z: 38 18.294 1.884 0.630 0.414 0.865 0.541 CB 1.239 38 residues pruned to eliminate duplicates Z: 29 17.876 1.966 0.644 0.464 0.893 0.571 CB 1.214 29 residues pruned to eliminate duplicates Z: 38 20.260 1.919 0.622 0.538 0.865 0.486 CB 1.192 37 residues pruned to eliminate duplicates Z: 19 26.950 1.861 0.876 0.846 0.944 0.611 CB 1.431 19 residues pruned to eliminate duplicates Z: 13 6.919 1.655 0.594 0.480 0.583 0.417 CB 1.324 13 residues pruned to eliminate duplicates Z: 8 3.570 1.716 0.256 0.456 0.571 0.429 O 1.147 8 residues pruned to eliminate duplicates Z: 7 3.175 1.729 0.034 0.596 0.667 0.500 CB 0.992 7 residues pruned to eliminate duplicates Z: 12 2.978 1.697 0.197 0.534 0.364 0.364 CB 1.175 12 residues pruned to eliminate duplicates Z: 18 20.157 1.894 0.393 0.841 1.000 0.706 CB 1.383 18 residues pruned to eliminate duplicates Z: 20 21.493 1.870 0.597 0.771 0.947 0.737 CB 1.372 20 residues pruned to eliminate duplicates Z: 22 15.702 1.794 0.495 0.680 0.857 0.571 CB 1.263 22 residues pruned to eliminate duplicates Z: 28 18.859 1.851 0.454 0.663 0.889 0.593 CB 1.304 28 residues pruned to eliminate duplicates Z: 39 22.461 1.832 0.681 0.595 0.895 0.632 CB 1.208 39 residues pruned to eliminate duplicates Z: 21 21.614 1.813 0.528 0.805 0.950 0.750 CB 1.407 21 residues pruned to eliminate duplicates Z: 25 17.261 1.834 0.442 0.623 0.917 0.583 CB 1.295 25 residues pruned to eliminate duplicates Z: 49 26.089 1.909 0.592 0.610 0.896 0.646 CB 1.246 49 residues pruned to eliminate duplicates Z: 15 18.726 1.774 0.792 0.689 0.929 0.714 CB 1.426 15 residues pruned to eliminate duplicates Z: 18 26.638 1.927 0.604 0.897 1.000 0.765 CB 1.497 18 residues pruned to eliminate duplicates Z: 13 21.436 1.869 0.913 0.809 0.917 0.667 CB 1.442 13 residues pruned to eliminate duplicates Z: 24 19.471 1.754 0.690 0.704 0.870 0.609 CB 1.308 24 residues pruned to eliminate duplicates Z: 7 11.838 1.980 0.865 0.686 1.000 0.833 CB 1.103 8 residues pruned to eliminate duplicates Z: 6 3.200 1.539 0.460 0.335 1.000 0.600 N 0.762 6 residues pruned to eliminate duplicates Z: 9 9.705 1.863 0.733 0.545 0.875 0.750 CB 1.163 8 residues pruned to eliminate duplicates Z: 6 8.864 1.653 0.703 0.508 1.000 0.600 O 1.397 6 residues pruned to eliminate duplicates Z: 12 13.387 1.846 0.836 0.569 0.818 0.636 CB 1.362 12 residues pruned to eliminate duplicates Z: 9 11.008 1.944 0.552 0.579 0.750 0.750 CB 1.595 9 residues pruned to eliminate duplicates Z: 25 12.694 1.839 0.464 0.468 0.875 0.583 CB 1.136 25 residues pruned to eliminate duplicates Z: 12 8.279 1.841 0.723 0.587 0.818 0.636 CB 0.884 12 residues pruned to eliminate duplicates Z: 10 13.092 1.848 1.079 0.759 0.889 0.778 CB 1.015 10 residues pruned to eliminate duplicates Z: 23 10.759 1.701 0.686 0.478 0.727 0.500 CB 1.124 21 residues pruned to eliminate duplicates 6 1.489 1.139 0.678 0.332 0.800 0.400 N 0.523 ? Z: 6 2.219 1.339 0.670 0.248 0.800 0.400 N 0.742 6 residues pruned to eliminate duplicates Z: 23 16.184 1.771 0.525 0.587 0.909 0.727 CB 1.293 23 residues pruned to eliminate duplicates Z: 15 10.269 1.781 0.764 0.485 0.786 0.643 CB 1.130 15 residues pruned to eliminate duplicates Z: 6 2.263 1.484 0.343 0.316 0.600 0.200 CB 1.037 6 residues pruned to eliminate duplicates Z: 11 8.903 1.857 0.309 0.750 0.700 0.600 CB 1.324 11 residues pruned to eliminate duplicates Z: 27 14.099 1.832 0.383 0.574 0.769 0.538 CB 1.321 27 residues pruned to eliminate duplicates Z: 11 9.471 1.910 0.460 0.621 0.700 0.500 CB 1.370 11 residues pruned to eliminate duplicates Z: 8 11.921 1.764 0.391 0.808 0.857 0.714 CB 1.637 8 residues pruned to eliminate duplicates Z: 7 9.481 1.932 0.183 0.726 1.000 0.667 CB 1.381 7 residues pruned to eliminate duplicates Z: 12 9.878 1.845 0.429 0.685 0.727 0.455 CB 1.311 12 residues pruned to eliminate duplicates Z: 13 14.168 1.798 0.939 0.674 0.833 0.583 CB 1.199 13 residues pruned to eliminate duplicates Z: 21 16.193 1.846 0.626 0.631 0.800 0.500 CB 1.333 21 residues pruned to eliminate duplicates Z: 18 15.754 1.881 0.631 0.649 0.765 0.588 CB 1.418 18 residues pruned to eliminate duplicates Z: 13 11.202 1.811 0.539 0.604 0.833 0.583 CB 1.261 13 residues pruned to eliminate duplicates Z: 13 17.049 1.858 0.614 0.790 0.917 0.500 CB 1.388 13 residues pruned to eliminate duplicates Z: 20 14.731 1.851 0.535 0.625 0.789 0.632 CB 1.339 20 residues pruned to eliminate duplicates Z: 20 13.378 1.805 0.450 0.660 0.789 0.526 CB 1.281 20 residues pruned to eliminate duplicates Z: 11 7.506 1.803 0.764 0.374 0.700 0.500 CB 1.220 11 residues pruned to eliminate duplicates Z: 18 17.289 1.825 0.621 0.635 0.824 0.647 CB 1.518 18 residues pruned to eliminate duplicates Z: 17 20.328 1.858 0.693 0.724 0.938 0.562 CB 1.408 17 residues pruned to eliminate duplicates Z: 9 4.136 1.575 0.389 0.388 0.625 0.500 N 1.204 9 residues pruned to eliminate duplicates Z: 8 5.295 1.568 1.028 0.319 0.714 0.286 CB 1.075 8 residues pruned to eliminate duplicates Z: 26 15.893 1.786 0.645 0.548 0.920 0.600 CB 1.123 26 residues pruned to eliminate duplicates Z: 25 13.892 1.740 0.411 0.567 0.875 0.583 CB 1.237 25 residues pruned to eliminate duplicates Z: 25 14.508 1.770 0.579 0.529 0.833 0.667 CB 1.235 25 residues pruned to eliminate duplicates Z: 7 3.398 1.839 0.382 0.175 1.000 0.167 CB 0.809 7 residues pruned to eliminate duplicates Z: 17 5.704 1.785 0.323 0.237 0.750 0.375 CB 1.092 17 residues pruned to eliminate duplicates Z: 22 14.635 1.824 0.621 0.499 0.857 0.524 CB 1.262 22 residues pruned to eliminate duplicates Z: 11 5.135 1.795 0.620 0.193 0.800 0.300 CB 1.007 11 residues pruned to eliminate duplicates Z: 25 16.761 1.838 0.736 0.479 0.833 0.333 CB 1.314 25 residues pruned to eliminate duplicates Z: 27 9.508 1.735 0.310 0.420 0.808 0.423 CB 1.104 27 residues pruned to eliminate duplicates Z: 7 11.293 1.814 0.658 0.506 1.000 0.667 CB 1.523 7 residues pruned to eliminate duplicates Z: 25 9.758 1.755 0.224 0.453 0.833 0.375 CB 1.167 25 residues pruned to eliminate duplicates Z: 34 17.845 1.873 0.459 0.573 0.879 0.697 CB 1.206 34 residues pruned to eliminate duplicates Z: 28 19.489 1.977 0.298 0.679 0.926 0.778 CB 1.338 28 residues pruned to eliminate duplicates Z: 23 11.406 1.853 0.141 0.526 0.864 0.727 CB 1.298 23 residues pruned to eliminate duplicates Z: 30 17.719 1.904 0.351 0.639 0.897 0.759 CB 1.252 30 residues pruned to eliminate duplicates Z: 18 10.740 2.013 0.164 0.584 0.882 0.647 CB 1.163 18 residues pruned to eliminate duplicates Z: 24 13.279 1.790 0.532 0.489 0.870 0.696 CB 1.173 24 residues pruned to eliminate duplicates Z: 30 17.480 1.940 0.444 0.624 0.862 0.690 CB 1.196 30 residues pruned to eliminate duplicates Z: 36 19.484 1.923 0.537 0.538 0.857 0.543 CB 1.252 36 residues pruned to eliminate duplicates Z: 22 21.897 2.041 0.465 0.709 0.905 0.810 CB 1.460 22 residues pruned to eliminate duplicates Z: 26 20.594 1.964 0.510 0.673 0.880 0.760 CB 1.345 26 residues pruned to eliminate duplicates Z: 13 14.267 1.944 0.452 0.663 1.000 0.750 CB 1.256 13 residues pruned to eliminate duplicates Z: 24 16.972 1.974 0.570 0.636 0.826 0.739 CB 1.217 24 residues pruned to eliminate duplicates Z: 28 25.794 1.966 0.506 0.710 0.963 0.704 CB 1.438 28 residues pruned to eliminate duplicates Z: 20 21.533 1.972 0.787 0.707 0.842 0.789 CB 1.379 20 residues pruned to eliminate duplicates Z: 43 21.140 1.911 0.489 0.535 0.905 0.667 CB 1.224 43 residues pruned to eliminate duplicates Z: 51 19.730 1.879 0.399 0.525 0.900 0.520 CB 1.150 51 residues pruned to eliminate duplicates Z: 34 21.428 1.937 0.491 0.561 0.909 0.697 CB 1.339 34 residues pruned to eliminate duplicates Z: 33 18.874 1.897 0.595 0.553 0.875 0.656 CB 1.197 33 residues pruned to eliminate duplicates Z: 22 25.397 2.045 0.561 0.723 0.952 0.762 CB 1.491 22 residues pruned to eliminate duplicates Z: 21 25.375 2.047 0.619 0.720 1.000 0.750 CB 1.404 21 residues pruned to eliminate duplicates Z: 14 17.027 1.880 0.791 0.641 0.923 0.769 CB 1.331 14 residues pruned to eliminate duplicates Z: 21 25.859 1.968 0.487 0.818 1.000 0.950 CB 1.499 21 residues pruned to eliminate duplicates Z: 7 4.321 1.528 0.043 0.386 1.000 0.000 O 1.250 Z: 6 4.291 1.351 0.553 0.758 0.800 0.600 CB 0.909 4 residues pruned to eliminate duplicates Z: 9 5.779 1.437 0.489 0.815 0.875 0.625 CB 0.830 5 residues pruned to eliminate duplicates Z: 10 3.997 1.259 0.698 0.850 1.000 0.667 CB 0.462 10 residues pruned to eliminate duplicates Z: 12 6.311 1.503 0.479 0.521 0.909 0.273 CB 0.922 12 residues pruned to eliminate duplicates Z: 9 6.216 1.419 0.568 0.817 1.000 0.375 CB 0.750 9 residues pruned to eliminate duplicates 271 residues left after pruning, divided into chains as follows: A: 10 B: 9 C: 15 D: 13 E: 35 F: 7 G: 51 H: 49 I: 69 J: 13 CC for partial structure against native data = 38.48 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.534, Connect. = 0.680 for dens.mod. cycle 1 = 0.300, Contrast = 0.618, Connect. = 0.711 for dens.mod. cycle 2 = 0.300, Contrast = 0.731, Connect. = 0.741 for dens.mod. cycle 3 = 0.300, Contrast = 0.745, Connect. = 0.743 for dens.mod. cycle 4 = 0.300, Contrast = 0.755, Connect. = 0.744 for dens.mod. cycle 5 = 0.300, Contrast = 0.757, Connect. = 0.746 for dens.mod. cycle 6 = 0.300, Contrast = 0.758, Connect. = 0.746 for dens.mod. cycle 7 = 0.300, Contrast = 0.757, Connect. = 0.747 for dens.mod. cycle 8 = 0.300, Contrast = 0.756, Connect. = 0.747 for dens.mod. cycle 9 = 0.300, Contrast = 0.754, Connect. = 0.748 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1146 peaks > 0.5 sigma used to seed fragment search Space for about 576 unique residues taking solvent into account 280 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 17.335 2.030 0.246 0.890 1.000 0.800 CB 1.559 B: 16 28.382 2.042 0.656 0.926 1.000 0.933 CB 1.520 C: 16 17.347 1.888 0.257 0.926 1.000 0.933 CB 1.324 16 residues pruned to eliminate duplicates D: 16 28.299 2.042 0.575 0.903 1.000 0.800 CB 1.619 16 residues pruned to eliminate duplicates E: 15 28.269 2.004 0.914 0.882 1.000 0.714 CB 1.425 15 residues pruned to eliminate duplicates F: 20 16.922 1.865 0.764 0.594 0.895 0.632 CB 1.206 G: 17 22.251 1.930 0.353 0.948 1.000 0.938 CB 1.471 17 residues pruned to eliminate duplicates H: 29 18.637 1.948 0.614 0.559 0.857 0.714 CB 1.234 20 residues pruned to eliminate duplicates I: 10 5.114 1.814 0.349 0.363 1.000 0.444 CB 0.807 J: 30 20.122 2.005 0.509 0.549 0.897 0.655 CB 1.313 29 residues pruned to eliminate duplicates K: 20 25.997 1.868 0.741 0.876 0.947 0.789 CB 1.407 L: 13 17.463 1.830 0.756 0.870 0.833 0.667 CB 1.374 M: 12 7.252 1.926 0.484 0.460 0.727 0.455 CB 1.095 N: 13 6.218 1.689 0.242 0.333 0.750 0.417 CB 1.369 O: 12 9.828 1.752 0.564 0.500 0.818 0.636 CB 1.322 P: 19 22.652 1.775 0.603 0.844 1.000 0.833 CB 1.396 19 residues pruned to eliminate duplicates Q: 6 5.332 1.964 -0.212 0.726 1.000 1.000 CB 1.257 R: 8 8.119 1.903 0.245 0.888 1.000 0.857 CB 0.933 S: 11 20.314 2.051 0.642 0.768 1.000 0.600 CB 1.504 11 residues pruned to eliminate duplicates T: 15 13.712 1.831 0.662 0.757 0.857 0.643 CB 1.117 U: 22 24.702 1.733 0.548 0.888 1.000 0.667 CB 1.448 21 residues pruned to eliminate duplicates V: 6 4.985 1.853 -0.211 0.870 0.800 0.800 CB 1.392 6 residues pruned to eliminate duplicates W: 20 11.866 1.866 0.645 0.463 0.737 0.526 CB 1.250 21 residues pruned to eliminate duplicates X: 19 12.840 1.953 0.435 0.418 0.889 0.556 CB 1.324 19 residues pruned to eliminate duplicates Y: 10 11.335 1.696 0.365 0.882 1.000 0.889 CB 1.181 Z: 16 23.079 1.853 0.612 0.907 1.000 0.933 CB 1.418 Z: 10 12.414 1.775 0.819 0.753 0.889 0.889 CB 1.151 10 residues pruned to eliminate duplicates Z: 8 17.610 1.984 0.655 0.826 1.000 0.857 CB 1.528 Z: 9 12.833 1.871 0.691 0.555 1.000 0.625 CB 1.359 Z: 11 9.195 1.800 0.117 0.564 1.000 0.600 CB 1.360 Z: 14 14.556 1.759 0.688 0.828 0.846 0.462 CB 1.210 11 residues pruned to eliminate duplicates Z: 15 26.125 1.982 0.728 0.935 1.000 0.857 CB 1.421 15 residues pruned to eliminate duplicates Z: 30 18.536 1.804 0.784 0.542 0.828 0.655 CB 1.241 21 residues pruned to eliminate duplicates Z: 8 7.271 1.940 0.087 0.880 1.000 1.000 CB 0.945 8 residues pruned to eliminate duplicates Z: 9 6.160 1.768 0.229 0.534 0.750 0.625 CB 1.293 Z: 17 22.475 1.856 0.727 0.874 0.938 0.750 CB 1.360 17 residues pruned to eliminate duplicates Z: 7 16.301 2.040 0.852 0.802 1.000 0.833 CB 1.353 12 residues pruned to eliminate duplicates Z: 8 12.039 2.079 0.579 0.692 0.857 0.714 CB 1.356 8 residues pruned to eliminate duplicates Z: 21 24.178 1.795 0.557 0.859 1.000 0.750 CB 1.423 21 residues pruned to eliminate duplicates Z: 6 3.498 1.883 0.234 0.395 0.600 0.400 CB 1.254 Z: 20 23.535 1.810 0.746 0.855 1.000 0.789 CB 1.261 21 residues pruned to eliminate duplicates Z: 8 10.924 1.998 0.891 0.610 1.000 0.571 CB 0.985 8 residues pruned to eliminate duplicates Z: 6 8.583 1.976 0.606 0.674 0.800 0.800 CB 1.288 6 residues pruned to eliminate duplicates Z: 17 14.481 1.864 0.715 0.871 0.875 0.750 CB 0.943 15 residues pruned to eliminate duplicates Z: 11 10.325 1.945 0.193 0.753 0.900 0.700 CB 1.248 10 residues pruned to eliminate duplicates Z: 11 14.377 1.796 0.722 0.811 0.900 0.800 CB 1.246 11 residues pruned to eliminate duplicates Z: 8 10.831 1.973 0.346 0.642 1.000 0.857 CB 1.349 Z: 10 12.693 1.921 0.615 0.723 0.889 0.778 CB 1.254 10 residues pruned to eliminate duplicates Z: 15 15.001 1.891 0.673 0.909 1.000 1.000 CB 0.900 15 residues pruned to eliminate duplicates Z: 18 15.769 2.006 0.692 0.567 0.824 0.588 CB 1.282 18 residues pruned to eliminate duplicates Z: 19 18.676 1.770 0.631 0.862 0.944 0.778 CB 1.185 19 residues pruned to eliminate duplicates Z: 6 13.517 2.027 0.756 0.812 1.000 0.800 CB 1.294 6 residues pruned to eliminate duplicates Z: 20 21.211 1.826 0.558 0.855 0.947 0.789 CB 1.332 20 residues pruned to eliminate duplicates Z: 18 16.271 1.702 0.699 0.804 0.882 0.706 CB 1.186 17 residues pruned to eliminate duplicates Z: 7 4.900 1.693 0.179 0.409 0.833 0.833 CB 1.323 7 residues pruned to eliminate duplicates Z: 8 8.177 1.723 0.457 0.699 0.857 0.857 N 1.197 8 residues pruned to eliminate duplicates Z: 11 11.942 1.867 0.262 0.867 0.900 0.800 CB 1.303 10 residues pruned to eliminate duplicates Z: 11 10.986 1.822 0.984 0.499 0.700 0.500 CB 1.374 Z: 27 18.426 1.955 0.649 0.540 0.846 0.538 CB 1.274 27 residues pruned to eliminate duplicates Z: 14 22.323 2.040 0.608 0.908 0.923 0.846 CB 1.452 14 residues pruned to eliminate duplicates Z: 10 8.168 1.950 0.085 0.904 1.000 1.000 CB 0.916 8 residues pruned to eliminate duplicates Z: 15 15.944 1.764 0.847 0.841 0.929 0.643 CB 1.050 14 residues pruned to eliminate duplicates Z: 6 4.740 1.736 -0.099 0.615 1.000 0.800 CB 1.215 Z: 9 5.793 1.875 0.159 0.710 1.000 0.750 CB 0.779 Z: 28 20.230 1.997 0.637 0.536 0.926 0.630 CB 1.242 28 residues pruned to eliminate duplicates Z: 11 6.188 1.698 0.485 0.275 0.900 0.600 CB 1.112 Z: 16 23.366 2.014 0.503 0.951 1.000 0.933 CB 1.375 16 residues pruned to eliminate duplicates Z: 13 14.467 1.828 0.767 0.841 0.917 0.917 CB 1.051 13 residues pruned to eliminate duplicates Z: 17 11.177 1.657 0.216 0.653 1.000 0.750 CB 1.202 6 residues pruned to eliminate duplicates Z: 7 4.595 1.830 -0.268 0.747 1.000 0.667 CB 1.123 Z: 13 5.391 1.815 0.148 0.332 0.833 0.500 CB 1.077 7 residues pruned to eliminate duplicates Z: 8 8.737 1.711 0.480 0.527 1.000 0.714 CB 1.269 Z: 6 7.633 1.835 0.917 0.506 0.800 0.600 CB 1.206 Z: 8 10.031 1.701 0.674 0.828 0.857 0.571 CB 1.169 13 residues pruned to eliminate duplicates Z: 6 7.262 1.841 0.446 0.596 1.000 0.600 CB 1.113 Z: 19 13.852 1.915 0.791 0.539 0.889 0.667 CB 1.030 19 residues pruned to eliminate duplicates Z: 10 10.761 2.056 0.229 0.515 0.889 0.556 CB 1.573 10 residues pruned to eliminate duplicates Z: 16 14.595 1.882 0.351 0.874 0.933 0.800 CB 1.155 17 residues pruned to eliminate duplicates Z: 15 12.418 1.636 0.256 0.858 1.000 0.714 CB 1.189 13 residues pruned to eliminate duplicates Z: 14 17.322 1.923 0.699 0.871 0.923 0.846 CB 1.162 16 residues pruned to eliminate duplicates Z: 7 5.041 1.576 0.258 0.777 1.000 0.833 CB 0.813 Z: 11 9.681 1.797 0.598 0.516 0.900 0.700 CB 1.166 12 residues pruned to eliminate duplicates Z: 17 13.449 1.834 0.575 0.404 0.938 0.625 CB 1.373 17 residues pruned to eliminate duplicates Z: 13 4.941 1.768 0.319 0.357 0.667 0.417 CB 1.070 13 residues pruned to eliminate duplicates Z: 10 9.416 1.726 0.289 0.849 0.889 0.889 CB 1.177 10 residues pruned to eliminate duplicates Z: 8 4.177 1.768 -0.241 0.578 0.857 0.429 CB 1.273 6 residues pruned to eliminate duplicates Z: 18 17.289 1.884 0.518 0.761 0.941 0.706 CB 1.236 14 residues pruned to eliminate duplicates Z: 12 13.980 1.619 0.933 0.791 0.909 0.636 N 1.148 7 residues pruned to eliminate duplicates Z: 20 15.718 1.799 0.514 0.670 0.789 0.526 CB 1.433 20 residues pruned to eliminate duplicates Z: 9 3.672 1.601 1.014 0.746 0.750 0.500 CB 0.431 Z: 12 11.610 1.624 0.432 0.893 1.000 0.727 CB 1.081 14 residues pruned to eliminate duplicates Z: 13 16.548 1.861 0.349 0.789 1.000 0.750 CB 1.477 13 residues pruned to eliminate duplicates Z: 7 3.240 1.507 0.766 0.239 0.833 0.500 CB 0.807 Z: 6 2.439 1.583 0.192 0.436 0.600 0.400 CB 1.029 Z: 6 3.224 1.826 0.878 0.532 0.600 0.400 CB 0.679 Z: 6 2.282 1.691 0.418 0.289 0.600 0.400 CB 0.900 Z: 11 17.164 1.987 0.652 0.839 0.900 0.700 CB 1.372 11 residues pruned to eliminate duplicates Z: 10 5.344 1.825 0.281 0.846 0.778 0.778 CB 0.728 10 residues pruned to eliminate duplicates Z: 7 8.324 1.955 0.101 0.764 1.000 0.667 CB 1.249 7 residues pruned to eliminate duplicates Z: 21 18.425 1.792 0.425 0.845 0.950 0.700 CB 1.263 21 residues pruned to eliminate duplicates Z: 18 11.754 1.930 0.594 0.459 0.882 0.647 CB 1.095 16 residues pruned to eliminate duplicates Z: 21 11.525 1.859 0.180 0.556 0.900 0.800 CB 1.236 22 residues pruned to eliminate duplicates Z: 8 13.785 2.066 0.846 0.757 0.857 0.714 CB 1.268 8 residues pruned to eliminate duplicates Z: 12 5.372 1.877 0.068 0.934 1.000 1.000 CB 0.563 12 residues pruned to eliminate duplicates 6 1.972 1.388 0.685 0.315 0.600 0.400 CB 0.771 ? Z: 15 5.805 1.715 0.486 0.386 0.714 0.357 CB 0.962 14 residues pruned to eliminate duplicates Z: 14 9.859 1.866 0.521 0.468 0.769 0.462 CB 1.294 11 residues pruned to eliminate duplicates Z: 12 13.446 1.704 0.554 0.853 0.909 0.818 N 1.244 12 residues pruned to eliminate duplicates 6 1.098 1.150 0.181 0.299 0.600 0.600 N 0.754 ? Z: 19 11.580 1.748 0.440 0.550 0.889 0.667 CB 1.162 16 residues pruned to eliminate duplicates Z: 26 14.210 1.718 0.439 0.529 0.880 0.560 CB 1.269 28 residues pruned to eliminate duplicates Z: 11 8.116 1.500 0.501 0.552 1.000 0.600 O 1.085 11 residues pruned to eliminate duplicates Z: 17 17.029 1.881 0.510 0.892 0.938 0.750 CB 1.148 17 residues pruned to eliminate duplicates 8 1.941 1.538 0.248 0.151 0.571 0.429 N 1.028 ? Z: 12 9.406 1.786 0.669 0.682 0.818 0.727 CB 0.984 12 residues pruned to eliminate duplicates 6 0.594 1.237 0.346 0.264 0.600 0.600 CB 0.348 ? Z: 10 7.043 1.824 0.254 0.878 1.000 1.000 CB 0.745 10 residues pruned to eliminate duplicates Z: 9 3.077 1.660 -0.058 0.611 0.875 0.750 CB 0.716 9 residues pruned to eliminate duplicates Z: 8 3.251 1.497 0.356 0.293 0.857 0.429 N 0.890 Z: 6 2.797 1.678 0.062 0.339 0.800 0.800 N 1.046 6 residues pruned to eliminate duplicates Z: 10 10.807 1.871 0.614 0.594 0.889 0.667 CB 1.226 10 residues pruned to eliminate duplicates Z: 35 16.980 1.819 0.524 0.436 0.853 0.588 CB 1.316 39 residues pruned to eliminate duplicates Z: 6 6.459 1.719 0.021 0.621 1.000 0.800 N 1.469 Z: 16 11.772 1.876 0.320 0.673 0.933 0.800 CB 1.121 16 residues pruned to eliminate duplicates Z: 18 21.759 1.699 0.773 0.910 1.000 0.765 CB 1.242 18 residues pruned to eliminate duplicates Z: 9 14.318 1.929 0.385 0.877 0.875 0.875 CB 1.573 Z: 11 10.654 1.810 0.343 0.845 1.000 1.000 CB 1.031 11 residues pruned to eliminate duplicates Z: 42 19.828 1.878 0.524 0.459 0.927 0.585 CB 1.218 62 residues pruned to eliminate duplicates Z: 6 4.780 1.753 0.591 0.740 0.800 0.600 CB 0.773 6 residues pruned to eliminate duplicates Z: 10 4.496 1.469 0.689 0.332 0.778 0.333 CB 0.933 Z: 17 15.783 1.968 0.581 0.579 0.938 0.688 CB 1.253 17 residues pruned to eliminate duplicates Z: 9 7.137 1.740 0.448 0.660 0.875 0.750 CB 0.986 6 residues pruned to eliminate duplicates Z: 8 2.787 1.612 0.171 0.335 0.571 0.286 CB 1.169 7 residues pruned to eliminate duplicates 6 1.821 1.487 0.060 0.418 0.600 0.600 CB 0.939 ? Z: 9 3.807 1.562 0.341 0.356 0.750 0.375 CB 1.002 Z: 8 2.545 1.385 0.305 0.820 1.000 0.857 CB 0.403 Z: 14 5.056 1.731 0.363 0.263 0.769 0.385 CB 1.013 14 residues pruned to eliminate duplicates Z: 8 12.487 1.759 0.507 0.896 1.000 1.000 CB 1.275 8 residues pruned to eliminate duplicates Z: 19 13.288 1.844 0.457 0.652 0.889 0.722 CB 1.138 19 residues pruned to eliminate duplicates Z: 6 4.861 1.597 0.513 0.379 0.800 0.600 N 1.279 Z: 14 6.971 1.835 0.448 0.499 0.846 0.615 CB 0.861 14 residues pruned to eliminate duplicates Z: 7 2.685 1.746 0.316 0.340 0.667 0.500 CB 0.852 7 residues pruned to eliminate duplicates Z: 15 13.332 1.854 0.641 0.446 0.857 0.571 CB 1.444 15 residues pruned to eliminate duplicates Z: 10 9.157 1.562 0.309 0.768 0.889 0.889 CB 1.324 10 residues pruned to eliminate duplicates Z: 6 7.436 1.889 0.128 0.828 1.000 1.000 CB 1.175 Z: 9 4.649 1.647 0.335 0.380 0.750 0.500 CB 1.133 Z: 9 5.609 1.836 -0.004 0.610 0.875 0.625 CB 1.116 Using tripeptides from previous cycle as seeds Z: 9 5.901 1.769 0.318 0.485 0.875 0.625 CB 1.039 Z: 6 3.507 1.416 0.584 0.406 1.000 0.200 CB 0.771 6 residues pruned to eliminate duplicates Z: 11 4.481 1.727 0.408 0.273 0.600 0.300 CB 1.257 10 residues pruned to eliminate duplicates Z: 7 3.842 1.238 0.892 0.431 0.833 0.500 CB 0.863 5 residues pruned to eliminate duplicates Z: 16 11.248 1.707 0.063 0.806 1.000 0.600 CB 1.225 16 residues pruned to eliminate duplicates Z: 16 9.468 1.683 0.153 0.724 0.933 0.867 CB 1.103 16 residues pruned to eliminate duplicates Z: 13 7.298 1.724 0.153 0.656 0.833 0.583 CB 1.100 13 residues pruned to eliminate duplicates Z: 12 9.993 1.780 0.408 0.744 0.909 0.909 CB 1.063 12 residues pruned to eliminate duplicates Z: 12 9.804 1.834 0.188 0.801 1.000 0.909 CB 1.043 12 residues pruned to eliminate duplicates Z: 14 10.743 1.727 0.311 0.698 0.923 0.692 CB 1.191 14 residues pruned to eliminate duplicates Z: 17 12.062 1.705 0.435 0.743 0.875 0.688 CB 1.133 17 residues pruned to eliminate duplicates Z: 15 10.946 1.706 0.386 0.710 0.929 0.714 CB 1.101 15 residues pruned to eliminate duplicates Z: 15 12.264 1.779 0.333 0.777 0.929 0.929 CB 1.166 15 residues pruned to eliminate duplicates Z: 15 12.819 1.762 0.466 0.765 0.929 0.857 CB 1.128 15 residues pruned to eliminate duplicates Z: 17 12.753 1.728 0.342 0.796 1.000 0.688 CB 1.062 17 residues pruned to eliminate duplicates Z: 18 11.903 1.693 0.393 0.725 0.941 0.588 CB 1.062 17 residues pruned to eliminate duplicates Z: 13 22.903 2.029 0.658 0.844 1.000 0.667 CB 1.462 14 residues pruned to eliminate duplicates Z: 12 22.375 1.906 0.939 0.923 1.000 0.273 CB 1.283 12 residues pruned to eliminate duplicates Z: 13 15.232 1.869 0.763 0.593 0.917 0.500 CB 1.332 13 residues pruned to eliminate duplicates Z: 10 17.447 1.904 1.073 0.803 0.889 0.667 CB 1.272 10 residues pruned to eliminate duplicates Z: 12 13.907 1.955 0.788 0.611 0.909 0.455 CB 1.188 12 residues pruned to eliminate duplicates Z: 13 15.001 1.933 0.841 0.743 0.750 0.417 CB 1.305 15 residues pruned to eliminate duplicates Z: 10 13.076 1.829 0.888 0.848 0.889 0.778 CB 1.053 10 residues pruned to eliminate duplicates Z: 14 8.699 1.786 0.873 0.425 0.692 0.462 CB 1.127 14 residues pruned to eliminate duplicates Z: 14 15.651 1.954 0.605 0.780 0.923 0.692 CB 1.171 14 residues pruned to eliminate duplicates Z: 11 11.977 1.971 0.582 0.801 0.800 0.800 CB 1.166 11 residues pruned to eliminate duplicates Z: 13 11.762 1.941 0.380 0.729 0.917 0.500 CB 1.125 13 residues pruned to eliminate duplicates Z: 17 17.327 1.918 0.362 0.893 0.938 0.812 CB 1.270 17 residues pruned to eliminate duplicates Z: 16 15.446 1.906 0.565 0.803 0.867 0.800 CB 1.184 16 residues pruned to eliminate duplicates Z: 35 20.910 1.885 0.425 0.679 0.912 0.647 CB 1.242 38 residues pruned to eliminate duplicates Z: 16 18.345 1.918 0.449 0.886 1.000 0.933 CB 1.229 16 residues pruned to eliminate duplicates Z: 17 17.169 1.915 0.546 0.856 0.938 0.812 CB 1.141 17 residues pruned to eliminate duplicates Z: 16 16.260 1.942 0.489 0.855 0.933 0.800 CB 1.148 16 residues pruned to eliminate duplicates Z: 16 16.706 1.960 0.567 0.829 0.933 0.800 CB 1.132 16 residues pruned to eliminate duplicates Z: 17 16.654 1.944 0.487 0.808 0.938 0.812 CB 1.174 17 residues pruned to eliminate duplicates Z: 33 16.127 1.863 0.366 0.639 0.844 0.656 CB 1.165 33 residues pruned to eliminate duplicates Z: 17 18.365 1.935 0.569 0.926 1.000 0.875 CB 1.060 17 residues pruned to eliminate duplicates Z: 24 12.653 1.762 0.255 0.518 0.870 0.652 CB 1.347 24 residues pruned to eliminate duplicates Z: 17 18.127 1.936 0.577 0.808 0.938 0.812 CB 1.210 17 residues pruned to eliminate duplicates Z: 20 15.713 1.878 0.523 0.748 0.947 0.842 CB 1.066 20 residues pruned to eliminate duplicates Z: 28 14.634 1.761 0.484 0.688 0.926 0.630 CB 0.980 28 residues pruned to eliminate duplicates Z: 17 15.817 1.865 0.514 0.725 0.938 0.812 CB 1.220 17 residues pruned to eliminate duplicates Z: 11 10.102 1.851 0.431 0.519 1.000 0.700 CB 1.183 11 residues pruned to eliminate duplicates Z: 15 15.025 1.849 0.413 0.669 0.929 0.714 CB 1.416 15 residues pruned to eliminate duplicates Z: 32 21.792 1.842 0.506 0.701 0.935 0.742 CB 1.256 32 residues pruned to eliminate duplicates Z: 12 12.193 1.796 0.717 0.666 0.818 0.818 CB 1.250 12 residues pruned to eliminate duplicates Z: 17 15.114 1.817 0.549 0.653 0.938 0.625 CB 1.242 17 residues pruned to eliminate duplicates Z: 17 17.628 1.850 0.709 0.687 0.938 0.875 CB 1.253 17 residues pruned to eliminate duplicates Z: 23 13.024 1.812 0.385 0.599 0.864 0.591 CB 1.166 23 residues pruned to eliminate duplicates Z: 16 12.676 1.757 0.462 0.634 0.933 0.867 CB 1.204 16 residues pruned to eliminate duplicates Z: 23 15.801 1.833 0.568 0.616 0.864 0.636 CB 1.216 23 residues pruned to eliminate duplicates Z: 8 10.763 1.874 0.334 0.812 0.857 0.571 CB 1.447 8 residues pruned to eliminate duplicates Z: 17 14.861 1.838 0.539 0.620 0.938 0.750 CB 1.251 17 residues pruned to eliminate duplicates Z: 17 16.566 1.863 0.480 0.734 0.938 0.750 CB 1.298 17 residues pruned to eliminate duplicates Z: 18 16.805 1.838 0.654 0.678 0.882 0.647 CB 1.290 18 residues pruned to eliminate duplicates Z: 6 3.053 1.632 0.406 0.315 0.600 0.000 CB 1.216 Z: 6 3.950 1.570 0.621 0.292 0.800 0.600 CB 1.095 5 residues pruned to eliminate duplicates Z: 6 4.010 1.495 0.690 0.356 0.800 0.200 CB 1.036 6 residues pruned to eliminate duplicates Z: 13 4.736 1.676 0.605 0.160 0.750 0.333 CB 1.027 13 residues pruned to eliminate duplicates Z: 16 7.717 1.720 0.455 0.292 0.800 0.400 CB 1.256 16 residues pruned to eliminate duplicates Z: 18 6.369 1.749 0.320 0.346 0.824 0.765 CB 0.961 18 residues pruned to eliminate duplicates Z: 30 13.543 1.782 0.323 0.489 0.931 0.655 CB 1.159 35 residues pruned to eliminate duplicates Z: 14 12.171 1.705 0.465 0.680 0.923 0.846 CB 1.240 14 residues pruned to eliminate duplicates Z: 30 12.814 1.779 0.321 0.516 0.931 0.759 CB 1.071 30 residues pruned to eliminate duplicates Z: 23 11.648 1.782 0.354 0.543 0.955 0.773 CB 1.034 24 residues pruned to eliminate duplicates Z: 11 14.170 1.820 0.417 0.891 1.000 0.900 CB 1.250 11 residues pruned to eliminate duplicates Z: 30 12.594 1.799 0.184 0.501 1.000 0.621 CB 1.096 29 residues pruned to eliminate duplicates Z: 10 11.528 1.755 0.167 0.862 1.000 0.889 CB 1.377 10 residues pruned to eliminate duplicates Z: 23 10.380 1.813 0.301 0.544 0.909 0.727 CB 0.988 23 residues pruned to eliminate duplicates Z: 30 12.881 1.796 0.301 0.499 0.931 0.724 CB 1.101 30 residues pruned to eliminate duplicates Z: 7 6.174 1.659 0.149 0.641 1.000 0.500 CB 1.160 7 residues pruned to eliminate duplicates Z: 9 7.214 1.773 0.365 0.811 1.000 0.750 CB 0.804 9 residues pruned to eliminate duplicates Z: 27 12.347 1.784 0.331 0.537 0.923 0.692 CB 1.065 27 residues pruned to eliminate duplicates Z: 28 11.922 1.776 0.216 0.496 0.926 0.593 CB 1.153 28 residues pruned to eliminate duplicates Z: 9 5.495 1.793 0.476 0.324 0.750 0.625 CB 1.189 9 residues pruned to eliminate duplicates Z: 25 8.622 1.774 0.388 0.341 0.833 0.583 CB 1.019 33 residues pruned to eliminate duplicates Z: 8 6.946 1.840 0.228 0.415 0.857 0.714 CB 1.481 8 residues pruned to eliminate duplicates Z: 16 10.667 1.778 0.439 0.516 0.867 0.667 CB 1.223 16 residues pruned to eliminate duplicates Z: 39 13.398 1.823 0.331 0.483 0.868 0.632 CB 1.050 39 residues pruned to eliminate duplicates Z: 11 5.157 1.727 0.300 0.318 0.800 0.400 CB 1.109 11 residues pruned to eliminate duplicates Z: 6 11.302 1.975 0.540 0.542 1.000 0.600 CB 1.595 6 residues pruned to eliminate duplicates Z: 11 6.176 1.893 0.048 0.479 0.900 0.600 CB 1.118 11 residues pruned to eliminate duplicates Z: 22 10.303 1.889 0.187 0.499 0.857 0.619 CB 1.171 22 residues pruned to eliminate duplicates Z: 52 21.740 1.880 0.363 0.588 0.922 0.627 CB 1.185 52 residues pruned to eliminate duplicates Z: 19 11.803 1.895 0.326 0.602 0.833 0.611 CB 1.205 19 residues pruned to eliminate duplicates Z: 30 17.681 1.909 0.326 0.617 0.931 0.690 CB 1.248 30 residues pruned to eliminate duplicates Z: 12 9.274 1.929 0.280 0.649 0.909 0.727 CB 1.084 12 residues pruned to eliminate duplicates Z: 9 13.082 2.000 0.262 0.704 1.000 0.625 CB 1.522 9 residues pruned to eliminate duplicates Z: 11 7.622 1.969 0.212 0.522 0.900 0.600 CB 1.098 11 residues pruned to eliminate duplicates Z: 22 12.445 1.753 0.258 0.568 0.905 0.571 CB 1.274 22 residues pruned to eliminate duplicates Z: 22 16.026 1.934 0.430 0.687 0.857 0.762 CB 1.243 22 residues pruned to eliminate duplicates Z: 21 20.759 1.973 0.576 0.657 0.950 0.650 CB 1.358 21 residues pruned to eliminate duplicates Z: 20 25.362 2.010 0.750 0.762 0.947 0.737 CB 1.384 20 residues pruned to eliminate duplicates Z: 22 21.923 1.981 0.576 0.668 0.905 0.667 CB 1.450 22 residues pruned to eliminate duplicates Z: 20 19.661 2.015 0.624 0.682 0.947 0.737 CB 1.231 20 residues pruned to eliminate duplicates Z: 23 22.090 1.958 0.737 0.587 0.909 0.682 CB 1.402 23 residues pruned to eliminate duplicates Z: 21 21.671 2.021 0.567 0.750 0.900 0.750 CB 1.360 21 residues pruned to eliminate duplicates Z: 21 18.872 1.948 0.555 0.709 0.900 0.850 CB 1.280 21 residues pruned to eliminate duplicates Z: 22 20.591 1.919 0.651 0.707 0.952 0.571 CB 1.233 22 residues pruned to eliminate duplicates Z: 23 17.597 1.884 0.624 0.612 0.909 0.545 CB 1.213 23 residues pruned to eliminate duplicates Z: 23 22.393 1.962 0.638 0.752 0.955 0.636 CB 1.243 23 residues pruned to eliminate duplicates Z: 32 22.245 1.907 0.427 0.677 0.903 0.774 CB 1.381 32 residues pruned to eliminate duplicates Z: 32 21.256 1.988 0.805 0.519 0.839 0.581 CB 1.245 32 residues pruned to eliminate duplicates Z: 20 11.923 1.949 0.380 0.451 0.842 0.526 CB 1.269 20 residues pruned to eliminate duplicates Z: 31 19.469 1.905 0.719 0.459 0.867 0.533 CB 1.306 31 residues pruned to eliminate duplicates Z: 16 10.603 1.975 0.203 0.555 0.867 0.533 CB 1.261 16 residues pruned to eliminate duplicates Z: 18 15.814 2.036 0.583 0.497 0.882 0.588 CB 1.353 18 residues pruned to eliminate duplicates Z: 29 16.058 1.983 0.509 0.452 0.821 0.571 CB 1.297 29 residues pruned to eliminate duplicates Z: 32 18.714 1.985 0.584 0.454 0.903 0.484 CB 1.241 31 residues pruned to eliminate duplicates Z: 6 4.912 1.409 0.782 0.465 1.000 1.000 O 0.907 6 residues pruned to eliminate duplicates Z: 31 18.901 1.957 0.595 0.474 0.867 0.600 CB 1.309 29 residues pruned to eliminate duplicates Z: 7 4.244 1.612 0.982 0.254 0.833 0.667 CB 0.864 7 residues pruned to eliminate duplicates Z: 28 14.819 1.961 0.426 0.465 0.852 0.519 CB 1.241 28 residues pruned to eliminate duplicates Z: 18 14.783 1.950 0.595 0.484 0.882 0.588 CB 1.328 18 residues pruned to eliminate duplicates Z: 46 21.754 1.894 0.582 0.478 0.889 0.489 CB 1.245 46 residues pruned to eliminate duplicates Z: 29 17.371 2.006 0.536 0.451 0.893 0.500 CB 1.255 29 residues pruned to eliminate duplicates Z: 29 19.094 1.996 0.661 0.517 0.929 0.607 CB 1.152 32 residues pruned to eliminate duplicates Z: 8 5.465 1.544 0.541 0.392 0.857 0.429 CB 1.136 8 residues pruned to eliminate duplicates Z: 44 19.099 1.894 0.425 0.451 0.884 0.605 CB 1.283 44 residues pruned to eliminate duplicates Z: 27 23.255 1.918 0.652 0.632 0.923 0.731 CB 1.378 27 residues pruned to eliminate duplicates Z: 52 23.571 1.882 0.518 0.501 0.922 0.627 CB 1.253 52 residues pruned to eliminate duplicates Z: 27 21.093 1.885 0.491 0.675 0.962 0.538 CB 1.302 27 residues pruned to eliminate duplicates Z: 44 20.827 1.908 0.582 0.490 0.860 0.512 CB 1.235 44 residues pruned to eliminate duplicates Z: 25 10.231 1.793 0.471 0.329 0.792 0.458 CB 1.206 Z: 21 23.047 1.814 0.630 0.824 0.950 0.650 CB 1.386 16 residues pruned to eliminate duplicates Z: 20 22.173 1.835 0.674 0.845 0.947 0.842 CB 1.299 30 residues pruned to eliminate duplicates Z: 18 21.539 1.844 0.538 0.871 1.000 0.765 CB 1.344 18 residues pruned to eliminate duplicates Z: 20 23.108 1.836 0.739 0.874 0.947 0.789 CB 1.275 19 residues pruned to eliminate duplicates Z: 17 21.334 1.857 0.608 0.876 0.938 0.750 CB 1.385 17 residues pruned to eliminate duplicates Z: 31 26.344 1.883 0.722 0.710 0.933 0.733 CB 1.313 52 residues pruned to eliminate duplicates Z: 21 23.644 1.906 0.712 0.754 0.950 0.650 CB 1.360 Z: 18 22.607 1.871 0.637 0.848 0.941 0.765 CB 1.411 18 residues pruned to eliminate duplicates Z: 20 23.828 1.856 0.628 0.877 1.000 0.737 CB 1.314 21 residues pruned to eliminate duplicates Z: 17 22.397 1.906 0.660 0.836 0.938 0.625 CB 1.414 17 residues pruned to eliminate duplicates Z: 21 25.061 1.917 0.746 0.762 0.950 0.700 CB 1.396 20 residues pruned to eliminate duplicates Z: 20 24.943 1.873 0.577 0.892 1.000 0.842 CB 1.392 20 residues pruned to eliminate duplicates Z: 20 22.524 1.851 0.727 0.815 0.895 0.579 CB 1.375 20 residues pruned to eliminate duplicates Z: 19 23.938 1.889 0.720 0.864 0.944 0.444 CB 1.348 19 residues pruned to eliminate duplicates Z: 17 16.191 1.934 0.744 0.516 0.875 0.500 CB 1.350 15 residues pruned to eliminate duplicates Z: 6 6.853 1.509 1.458 0.305 1.000 0.600 CB 1.027 6 residues pruned to eliminate duplicates Z: 7 5.236 1.613 0.388 0.371 1.000 0.667 N 1.096 7 residues pruned to eliminate duplicates Z: 12 4.709 1.868 0.277 0.260 0.727 0.364 CB 1.077 12 residues pruned to eliminate duplicates Z: 9 13.332 1.975 0.840 0.594 0.875 0.750 CB 1.355 9 residues pruned to eliminate duplicates Z: 10 10.202 2.037 0.539 0.486 0.778 0.556 CB 1.414 10 residues pruned to eliminate duplicates Z: 18 13.299 1.971 0.485 0.523 0.882 0.588 CB 1.221 18 residues pruned to eliminate duplicates Z: 15 12.384 1.972 0.642 0.476 0.857 0.500 CB 1.222 15 residues pruned to eliminate duplicates Z: 16 16.402 1.997 0.608 0.494 1.000 0.533 CB 1.327 17 residues pruned to eliminate duplicates Z: 6 4.362 1.234 1.161 0.285 1.000 0.400 CB 0.932 6 residues pruned to eliminate duplicates Z: 11 12.604 1.996 0.498 0.635 0.900 0.600 CB 1.305 11 residues pruned to eliminate duplicates Z: 11 10.886 1.917 0.700 0.601 0.900 0.600 CB 1.066 11 residues pruned to eliminate duplicates Z: 21 11.291 1.870 0.632 0.464 0.800 0.600 CB 1.073 30 residues pruned to eliminate duplicates Z: 15 8.510 1.893 0.466 0.518 0.786 0.643 CB 1.025 15 residues pruned to eliminate duplicates Z: 7 9.369 1.991 1.012 0.665 0.833 0.833 CB 0.984 7 residues pruned to eliminate duplicates Z: 12 10.086 1.925 0.848 0.633 0.818 0.636 CB 0.922 12 residues pruned to eliminate duplicates Z: 13 10.515 1.921 0.800 0.567 0.917 0.667 CB 0.897 13 residues pruned to eliminate duplicates Z: 12 11.838 1.905 1.040 0.631 0.818 0.636 CB 0.993 12 residues pruned to eliminate duplicates Z: 10 12.259 1.943 0.797 0.748 0.889 0.778 CB 1.055 10 residues pruned to eliminate duplicates Z: 12 10.428 1.930 0.903 0.603 0.818 0.636 CB 0.948 12 residues pruned to eliminate duplicates Z: 13 11.176 1.906 0.815 0.541 0.750 0.583 CB 1.195 13 residues pruned to eliminate duplicates Z: 10 8.905 1.927 0.365 0.479 0.889 0.444 CB 1.297 10 residues pruned to eliminate duplicates Z: 28 16.619 1.832 0.674 0.591 0.815 0.593 CB 1.173 28 residues pruned to eliminate duplicates Z: 30 11.344 1.783 0.535 0.453 0.690 0.414 CB 1.171 30 residues pruned to eliminate duplicates Z: 24 8.526 1.711 0.397 0.285 0.783 0.348 CB 1.210 24 residues pruned to eliminate duplicates Z: 15 17.271 1.793 0.696 0.691 0.857 0.500 CB 1.487 15 residues pruned to eliminate duplicates Z: 14 17.197 1.839 0.693 0.833 0.846 0.615 CB 1.359 14 residues pruned to eliminate duplicates Z: 14 11.351 1.778 0.548 0.643 0.769 0.462 CB 1.301 14 residues pruned to eliminate duplicates Z: 16 17.767 1.811 0.722 0.778 0.867 0.533 CB 1.329 16 residues pruned to eliminate duplicates Z: 16 21.189 1.890 0.809 0.764 0.933 0.667 CB 1.356 16 residues pruned to eliminate duplicates Z: 15 19.277 1.826 0.591 0.845 0.929 0.714 CB 1.420 15 residues pruned to eliminate duplicates Z: 15 19.147 1.885 0.826 0.826 0.857 0.714 CB 1.308 15 residues pruned to eliminate duplicates Z: 12 13.883 1.838 0.929 0.692 0.727 0.636 O 1.362 12 residues pruned to eliminate duplicates Z: 22 17.482 1.832 0.635 0.705 0.810 0.619 CB 1.306 22 residues pruned to eliminate duplicates Z: 17 19.184 1.800 0.770 0.757 0.875 0.625 CB 1.369 17 residues pruned to eliminate duplicates Z: 16 22.509 1.793 0.712 0.872 1.000 0.733 CB 1.380 16 residues pruned to eliminate duplicates Z: 22 15.239 1.793 0.521 0.578 0.857 0.571 CB 1.320 22 residues pruned to eliminate duplicates Z: 21 14.565 1.812 0.438 0.624 0.800 0.500 CB 1.389 21 residues pruned to eliminate duplicates Z: 21 19.114 1.825 0.566 0.615 0.950 0.450 CB 1.412 21 residues pruned to eliminate duplicates Z: 22 15.512 1.775 0.514 0.555 0.857 0.476 CB 1.393 22 residues pruned to eliminate duplicates Z: 22 13.894 1.850 0.596 0.411 0.810 0.571 CB 1.393 22 residues pruned to eliminate duplicates Z: 8 5.814 1.993 0.684 0.322 0.857 0.571 CB 0.929 8 residues pruned to eliminate duplicates Z: 9 5.010 1.945 0.411 0.321 0.750 0.625 CB 1.049 9 residues pruned to eliminate duplicates Z: 26 18.229 1.841 0.755 0.552 0.840 0.480 CB 1.276 26 residues pruned to eliminate duplicates Z: 10 6.042 1.687 0.472 0.331 0.889 0.444 CB 1.098 10 residues pruned to eliminate duplicates Z: 28 15.023 1.800 0.597 0.517 0.778 0.556 CB 1.272 28 residues pruned to eliminate duplicates Z: 23 16.055 1.852 0.770 0.479 0.727 0.318 N 1.466 23 residues pruned to eliminate duplicates Z: 6 3.715 1.934 0.592 0.304 0.800 0.600 CB 0.839 6 residues pruned to eliminate duplicates Z: 8 4.446 1.650 0.734 0.397 0.714 0.429 CB 0.917 8 residues pruned to eliminate duplicates Z: 12 18.253 2.210 0.410 0.644 1.000 0.727 CB 1.544 20 residues pruned to eliminate duplicates Z: 15 15.633 1.778 0.891 0.714 0.929 0.857 CB 1.102 15 residues pruned to eliminate duplicates Z: 13 17.540 2.145 0.566 0.622 1.000 0.917 CB 1.342 13 residues pruned to eliminate duplicates Z: 13 20.520 2.195 0.527 0.650 1.000 0.750 CB 1.536 13 residues pruned to eliminate duplicates Z: 20 12.354 2.051 0.317 0.449 0.947 0.632 CB 1.167 20 residues pruned to eliminate duplicates Z: 22 13.755 2.038 0.459 0.431 0.857 0.667 CB 1.265 22 residues pruned to eliminate duplicates Z: 11 17.742 2.067 0.467 0.800 0.900 0.800 CB 1.582 11 residues pruned to eliminate duplicates Z: 12 20.823 2.190 0.571 0.679 1.000 0.818 CB 1.548 12 residues pruned to eliminate duplicates Z: 10 17.834 2.126 0.442 0.836 1.000 0.556 CB 1.451 10 residues pruned to eliminate duplicates Z: 15 20.264 2.085 0.619 0.539 1.000 0.714 CB 1.544 14 residues pruned to eliminate duplicates Z: 12 14.624 2.023 0.290 0.770 0.909 0.727 CB 1.464 12 residues pruned to eliminate duplicates Z: 14 15.175 1.919 0.387 0.621 0.923 0.769 CB 1.528 14 residues pruned to eliminate duplicates Z: 9 4.459 1.592 0.342 0.419 0.750 0.375 CB 1.071 9 residues pruned to eliminate duplicates Z: 11 7.334 1.551 0.583 0.635 1.000 0.500 CB 0.832 8 residues pruned to eliminate duplicates Z: 7 4.712 1.344 0.737 0.421 0.833 0.500 CB 1.074 7 residues pruned to eliminate duplicates Z: 16 5.416 1.475 0.494 0.296 0.733 0.267 CB 1.087 20 residues pruned to eliminate duplicates Z: 10 4.675 1.437 0.517 0.763 0.889 0.556 CB 0.637 8 residues pruned to eliminate duplicates Z: 7 3.857 1.564 0.616 0.709 0.833 0.333 CB 0.619 7 residues pruned to eliminate duplicates Z: 11 9.841 1.689 0.589 0.611 1.000 0.600 CB 1.045 12 residues pruned to eliminate duplicates 6 1.318 1.513 0.851 0.684 0.800 0.400 CB 0.222 ? Z: 7 3.498 1.536 0.593 0.602 0.667 0.167 CB 0.794 7 residues pruned to eliminate duplicates Z: 13 9.126 1.661 0.749 0.573 0.750 0.250 CB 1.127 14 residues pruned to eliminate duplicates 270 residues left after pruning, divided into chains as follows: A: 7 B: 10 C: 18 D: 13 E: 35 F: 7 G: 51 H: 18 I: 78 J: 13 K: 20 CC for partial structure against native data = 39.38 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.552, Connect. = 0.679 for dens.mod. cycle 1 = 0.301, Contrast = 0.636, Connect. = 0.710 for dens.mod. cycle 2 = 0.301, Contrast = 0.751, Connect. = 0.744 for dens.mod. cycle 3 = 0.301, Contrast = 0.758, Connect. = 0.743 for dens.mod. cycle 4 = 0.301, Contrast = 0.767, Connect. = 0.743 for dens.mod. cycle 5 = 0.301, Contrast = 0.766, Connect. = 0.745 for dens.mod. cycle 6 = 0.301, Contrast = 0.769, Connect. = 0.745 for dens.mod. cycle 7 = 0.301, Contrast = 0.767, Connect. = 0.747 for dens.mod. cycle 8 = 0.301, Contrast = 0.766, Connect. = 0.747 for dens.mod. cycle 9 = 0.301, Contrast = 0.764, Connect. = 0.748 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.66 - 4.48 - 3.90 - 3.54 - 3.28 - 3.08 - 2.93 - 2.80 - 2.69 - 2.59 0.707 0.776 0.770 0.757 0.697 0.633 0.587 0.574 0.579 0.566 0.809 0.902 0.892 0.884 0.837 0.778 0.733 0.717 0.718 0.699 N 1690 1694 1714 1698 1696 1727 1624 1723 1688 1629 Estimated mean FOM = 0.665 Pseudo-free CC = 69.33 % Best trace (cycle 2 with CC 40.74%) was saved as ./2a6a-2.5-parrot-mrncs/2a6a-2.5-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.6 - Setup, data input and phasing 2.4 - FFTs and peak-searches 5.1 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 277.1 - Tripeptide search 2225.0 - Chain tracing 0.0 - NCS analysis 8.0 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 21:42:30 Total time: 2518.52 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 42.21 Used memory is bytes: 14643248