++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 01:41:31 on 15 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: ./2p1a-2.1-parrot-noncs/2p1a-2.1-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2p1a-2.1-parrot-noncs/2p1a-2.1-parrot-noncs.ins Phases from ./2p1a-2.1-parrot-noncs/2p1a-2.1-parrot-noncs.phi Native data from ./2p1a-2.1-parrot-noncs/2p1a-2.1-parrot-noncs.hkl Listing output to ./2p1a-2.1-parrot-noncs/2p1a-2.1-parrot-noncs.lst Phases output to ./2p1a-2.1-parrot-noncs/2p1a-2.1-parrot-noncs.phs Poly-Ala trace output to ./2p1a-2.1-parrot-noncs/2p1a-2.1-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 18405 Reflections read from file ./2p1a-2.1-parrot-noncs/2p1a-2.1-parrot-noncs.phi 18405 Reflections read from file ./2p1a-2.1-parrot-noncs/2p1a-2.1-parrot-noncs.hkl 18405 Unique data, highest resolution = 2.100 Angstroms Anisotropic scaling: intensities multiplied by -0.000949h^2 -0.000608k^2 +0.001219l^2 +0.000000kl +0.000000hl +0.000000hk 123 Reflections with d > 2.300 and 0 in range 2.300 > d > 2.100 added Density sharpening factor set to 0.60 Fourier grid = 64 x 128 x 32 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.606 ** -f missing ?? ** = 0.300, Contrast = 0.321, Connect. = 0.687 for dens.mod. cycle 1 = 0.300, Contrast = 0.360, Connect. = 0.672 for dens.mod. cycle 2 = 0.300, Contrast = 0.461, Connect. = 0.714 for dens.mod. cycle 3 = 0.300, Contrast = 0.499, Connect. = 0.728 for dens.mod. cycle 4 = 0.300, Contrast = 0.522, Connect. = 0.736 for dens.mod. cycle 5 = 0.300, Contrast = 0.536, Connect. = 0.743 for dens.mod. cycle 6 = 0.300, Contrast = 0.547, Connect. = 0.746 for dens.mod. cycle 7 = 0.300, Contrast = 0.555, Connect. = 0.749 for dens.mod. cycle 8 = 0.300, Contrast = 0.562, Connect. = 0.751 for dens.mod. cycle 9 = 0.300, Contrast = 0.568, Connect. = 0.753 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1062 peaks > 0.5 sigma used to seed fragment search Space for about 338 unique residues taking solvent into account 278 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 22.154 1.829 0.990 0.869 0.900 0.600 CB 1.105 B: 7 7.862 1.641 0.474 0.887 1.000 0.667 N 0.957 C: 20 19.955 1.791 1.069 0.921 1.000 0.895 CB 0.869 19 residues pruned to eliminate duplicates D: 6 6.441 1.817 0.152 0.856 1.000 1.000 CB 1.015 6 residues pruned to eliminate duplicates E: 7 5.301 1.755 0.113 0.873 1.000 1.000 CB 0.807 6 residues pruned to eliminate duplicates F: 13 10.867 1.796 0.778 0.693 0.917 0.583 CB 0.898 G: 15 16.498 1.794 0.676 0.912 0.929 0.857 CB 1.118 15 residues pruned to eliminate duplicates H: 13 22.853 1.894 1.326 0.882 1.000 0.917 CB 1.083 13 residues pruned to eliminate duplicates I: 22 22.473 1.792 0.656 0.894 1.000 0.810 CB 1.185 22 residues pruned to eliminate duplicates J: 14 8.607 1.738 0.339 0.935 1.000 0.923 CB 0.715 K: 21 18.460 1.676 0.801 0.865 0.850 0.450 CB 1.179 L: 11 10.121 1.700 0.362 0.854 1.000 0.700 CB 1.021 8 residues pruned to eliminate duplicates M: 20 11.462 1.614 0.243 0.849 0.947 0.684 CB 1.025 N: 21 21.252 1.838 0.693 0.833 0.900 0.650 CB 1.274 21 residues pruned to eliminate duplicates O: 9 4.861 1.514 0.310 0.683 0.875 0.500 CB 0.837 7 residues pruned to eliminate duplicates P: 9 11.019 1.722 0.498 0.873 1.000 0.750 CB 1.100 Q: 17 18.872 1.717 0.546 0.899 1.000 0.500 CB 1.271 R: 14 10.732 1.676 0.380 0.896 1.000 0.769 CB 0.922 12 residues pruned to eliminate duplicates S: 11 7.712 1.706 0.780 0.873 0.700 0.300 CB 0.836 6 residues pruned to eliminate duplicates T: 13 11.131 1.721 0.276 0.901 0.917 0.833 CB 1.140 13 residues pruned to eliminate duplicates U: 8 12.985 1.705 0.882 0.854 1.000 0.857 CB 1.130 9 residues pruned to eliminate duplicates V: 7 7.814 1.516 0.367 0.874 1.000 0.667 CB 1.120 W: 21 14.992 1.647 0.606 0.867 0.900 0.700 CB 1.030 X: 13 8.158 1.424 0.348 0.698 0.917 0.583 N 1.118 13 residues pruned to eliminate duplicates Y: 8 7.699 1.692 0.353 0.879 1.000 0.714 CB 0.922 8 residues pruned to eliminate duplicates Z: 17 16.608 1.704 0.452 0.895 1.000 0.875 CB 1.203 17 residues pruned to eliminate duplicates Z: 6 3.468 1.583 0.045 0.428 0.800 0.600 CB 1.264 Z: 15 14.210 1.773 0.352 0.853 1.000 0.643 CB 1.171 15 residues pruned to eliminate duplicates Z: 13 14.300 1.662 0.816 0.840 0.833 0.667 CB 1.224 13 residues pruned to eliminate duplicates Z: 7 8.132 1.709 0.941 0.505 0.833 0.667 CA 1.194 Z: 16 8.536 1.680 0.544 0.761 0.800 0.467 CB 0.842 16 residues pruned to eliminate duplicates Z: 18 15.704 1.718 0.431 0.904 1.000 0.824 CB 1.104 18 residues pruned to eliminate duplicates Z: 9 11.441 1.773 0.426 0.826 1.000 0.750 CB 1.206 7 residues pruned to eliminate duplicates Z: 6 9.435 1.698 1.021 0.862 1.000 0.800 CB 0.903 Z: 8 8.709 1.439 0.573 0.896 1.000 0.857 O 1.042 7 residues pruned to eliminate duplicates Z: 13 12.589 1.724 0.407 0.839 1.000 0.667 CB 1.119 13 residues pruned to eliminate duplicates Z: 6 6.161 1.741 -0.003 0.837 1.000 1.000 CB 1.188 6 residues pruned to eliminate duplicates Z: 11 15.824 1.769 0.958 0.888 1.000 1.000 CB 1.041 10 residues pruned to eliminate duplicates Z: 7 6.826 1.794 0.680 0.884 1.000 0.667 CB 0.668 8 residues pruned to eliminate duplicates Z: 15 15.579 1.641 0.630 0.907 0.929 0.571 CB 1.192 14 residues pruned to eliminate duplicates Z: 8 6.781 1.589 0.466 0.837 0.857 0.714 CB 0.960 Z: 6 10.643 1.421 1.208 0.751 1.000 0.600 CB 1.213 Z: 7 10.246 1.498 0.608 0.887 1.000 0.833 N 1.252 7 residues pruned to eliminate duplicates Z: 8 9.848 1.818 0.318 0.884 1.000 0.714 CB 1.122 8 residues pruned to eliminate duplicates Z: 19 15.971 1.612 0.674 0.869 0.833 0.556 CB 1.223 19 residues pruned to eliminate duplicates Z: 11 6.089 1.584 0.657 0.840 1.000 0.800 CB 0.548 11 residues pruned to eliminate duplicates Z: 6 5.314 1.735 0.170 0.872 1.000 0.800 CB 0.853 6 residues pruned to eliminate duplicates Z: 16 13.670 1.772 0.339 0.885 1.000 0.933 CB 1.075 15 residues pruned to eliminate duplicates Z: 13 11.104 1.751 0.677 0.826 0.667 0.583 CB 1.235 13 residues pruned to eliminate duplicates Z: 22 21.022 1.787 0.722 0.554 0.952 0.524 CB 1.484 15 residues pruned to eliminate duplicates Z: 28 20.972 1.839 0.942 0.727 0.815 0.444 CB 1.131 28 residues pruned to eliminate duplicates Z: 7 4.125 1.607 0.035 0.367 1.000 0.500 CA 1.168 Z: 9 4.354 1.539 0.717 0.314 0.625 0.625 C 1.146 Z: 10 12.573 1.644 1.023 0.880 1.000 0.778 CB 0.914 7 residues pruned to eliminate duplicates Z: 7 6.737 1.646 -0.030 0.858 1.000 1.000 CB 1.268 7 residues pruned to eliminate duplicates Z: 7 5.169 1.732 1.098 0.847 1.000 0.667 CB 0.431 Z: 11 19.302 1.708 0.871 0.850 1.000 0.300 CB 1.415 8 residues pruned to eliminate duplicates Z: 15 9.633 1.646 0.631 0.816 0.929 0.786 CB 0.785 15 residues pruned to eliminate duplicates Z: 19 11.976 1.628 0.337 0.825 0.889 0.722 CB 1.101 19 residues pruned to eliminate duplicates Z: 16 17.387 1.706 0.753 0.863 0.933 0.667 CB 1.180 15 residues pruned to eliminate duplicates Z: 11 11.597 1.621 0.991 0.887 1.000 0.800 CB 0.819 8 residues pruned to eliminate duplicates Z: 9 8.510 1.636 0.352 0.854 1.000 1.000 CB 1.006 9 residues pruned to eliminate duplicates Z: 13 16.507 1.678 0.946 0.862 1.000 0.667 CB 1.072 13 residues pruned to eliminate duplicates Z: 6 2.060 1.556 0.792 0.109 0.600 0.200 CA 0.905 Z: 24 17.191 1.593 0.464 0.905 0.913 0.783 CB 1.198 24 residues pruned to eliminate duplicates Z: 10 9.602 1.716 0.401 0.850 0.778 0.667 CA 1.268 9 residues pruned to eliminate duplicates Z: 14 15.273 1.701 0.489 0.876 1.000 0.846 CB 1.215 14 residues pruned to eliminate duplicates Z: 17 9.863 1.775 0.624 0.449 0.812 0.500 CB 1.110 17 residues pruned to eliminate duplicates Z: 20 23.842 1.805 0.832 0.892 0.947 0.632 CB 1.254 21 residues pruned to eliminate duplicates Z: 18 15.422 1.659 0.695 0.883 1.000 0.588 CB 0.962 18 residues pruned to eliminate duplicates Z: 16 14.446 1.700 0.616 0.881 1.000 0.600 CB 0.983 20 residues pruned to eliminate duplicates Z: 7 9.850 1.691 0.700 0.843 0.833 0.833 CB 1.250 7 residues pruned to eliminate duplicates Z: 20 13.227 1.726 0.541 0.841 0.947 0.684 CB 0.898 20 residues pruned to eliminate duplicates Z: 19 17.076 1.709 0.692 0.872 0.944 0.778 CB 1.075 19 residues pruned to eliminate duplicates Z: 6 3.423 1.648 -0.276 0.800 1.000 0.600 N 0.987 Z: 21 16.062 1.629 0.594 0.861 1.000 0.550 CB 1.016 21 residues pruned to eliminate duplicates Z: 25 15.778 1.731 0.618 0.804 0.917 0.708 CB 0.962 21 residues pruned to eliminate duplicates Z: 22 17.727 1.552 0.763 0.852 0.952 0.571 CB 1.098 21 residues pruned to eliminate duplicates Z: 19 13.655 1.697 0.502 0.852 1.000 0.778 CB 0.934 19 residues pruned to eliminate duplicates Z: 20 16.870 1.579 0.649 0.841 1.000 0.684 CB 1.108 13 residues pruned to eliminate duplicates Z: 23 21.261 1.666 0.709 0.905 1.000 0.591 CB 1.133 22 residues pruned to eliminate duplicates Z: 7 7.398 1.553 0.732 0.836 0.833 0.500 N 1.008 7 residues pruned to eliminate duplicates Z: 7 5.269 1.609 0.397 0.755 1.000 1.000 CB 0.762 7 residues pruned to eliminate duplicates Z: 19 17.914 1.702 0.642 0.864 0.944 0.778 CB 1.173 20 residues pruned to eliminate duplicates Z: 11 4.437 1.525 0.403 0.365 0.700 0.300 N 1.083 Z: 6 6.201 1.541 0.143 0.813 1.000 0.800 O 1.199 6 residues pruned to eliminate duplicates Z: 7 3.348 1.453 0.083 0.419 0.833 0.500 CB 1.134 Z: 13 12.040 1.619 0.659 0.814 1.000 0.417 CB 0.985 8 residues pruned to eliminate duplicates Z: 9 7.151 1.603 0.740 0.889 1.000 0.875 CB 0.653 9 residues pruned to eliminate duplicates Z: 7 9.910 1.704 0.295 0.872 1.000 0.667 O 1.336 7 residues pruned to eliminate duplicates Z: 19 18.257 1.713 0.573 0.901 0.944 0.611 CB 1.207 18 residues pruned to eliminate duplicates Z: 6 5.103 1.548 0.075 0.830 1.000 1.000 CB 1.032 Z: 17 13.996 1.640 0.540 0.922 0.938 0.562 CB 1.039 17 residues pruned to eliminate duplicates Z: 15 12.181 1.568 0.381 0.847 1.000 0.857 CB 1.117 14 residues pruned to eliminate duplicates Z: 18 15.536 1.720 0.408 0.859 0.941 0.706 CB 1.217 16 residues pruned to eliminate duplicates Z: 16 10.112 1.704 0.645 0.803 0.933 0.333 CB 0.766 16 residues pruned to eliminate duplicates Z: 22 17.504 1.620 0.936 0.873 0.857 0.571 CB 1.035 22 residues pruned to eliminate duplicates Z: 10 3.515 1.521 0.007 0.245 0.889 0.444 CA 1.154 9 residues pruned to eliminate duplicates Z: 12 10.442 1.612 0.554 0.790 0.909 0.727 CB 1.071 12 residues pruned to eliminate duplicates Z: 16 15.111 1.727 0.472 0.834 0.933 0.667 CB 1.232 16 residues pruned to eliminate duplicates Z: 22 17.175 1.677 0.765 0.876 0.905 0.571 CB 1.017 22 residues pruned to eliminate duplicates Z: 10 7.503 1.488 0.409 0.756 0.889 0.889 CB 1.069 Z: 7 5.637 1.332 0.480 0.833 0.833 0.500 O 1.051 Z: 10 15.166 1.773 0.776 0.858 1.000 0.667 CB 1.182 10 residues pruned to eliminate duplicates Z: 9 11.349 1.759 0.565 0.833 1.000 0.750 CB 1.094 9 residues pruned to eliminate duplicates Z: 7 2.619 1.528 -0.037 0.366 0.667 0.333 CA 1.259 Z: 10 12.274 1.768 0.784 0.816 0.778 0.556 CB 1.267 10 residues pruned to eliminate duplicates Z: 18 17.765 1.676 0.652 0.888 0.941 0.824 CB 1.191 24 residues pruned to eliminate duplicates Z: 13 5.205 1.532 0.747 0.458 0.583 0.333 N 1.004 13 residues pruned to eliminate duplicates 8 1.429 1.294 0.187 0.330 0.571 0.286 CB 0.742 ? Z: 6 5.403 1.422 0.189 0.807 1.000 0.800 O 1.094 Z: 15 10.307 1.619 0.553 0.531 0.857 0.500 CB 1.240 15 residues pruned to eliminate duplicates 7 1.605 1.314 0.217 0.292 0.667 0.333 CB 0.776 ? Z: 12 8.530 1.748 0.465 0.660 1.000 0.636 CB 0.866 7 residues pruned to eliminate duplicates Z: 6 3.240 1.250 0.620 0.299 1.000 0.600 CA 0.895 Z: 12 2.980 1.334 0.200 0.330 0.727 0.364 CB 0.930 12 residues pruned to eliminate duplicates Z: 24 20.226 1.601 0.778 0.901 0.957 0.565 CB 1.106 24 residues pruned to eliminate duplicates Z: 18 17.337 1.700 0.495 0.936 1.000 0.882 CB 1.152 18 residues pruned to eliminate duplicates Z: 14 9.572 1.527 0.604 0.524 0.846 0.308 N 1.251 16 residues pruned to eliminate duplicates Z: 15 7.302 1.698 0.520 0.578 0.929 0.571 CB 0.755 14 residues pruned to eliminate duplicates Z: 22 17.853 1.684 0.590 0.883 1.000 0.762 CB 1.052 22 residues pruned to eliminate duplicates Z: 24 15.876 1.590 0.754 0.875 0.826 0.435 CB 1.044 30 residues pruned to eliminate duplicates Z: 11 13.728 1.653 1.058 0.597 0.900 0.700 CB 1.293 8 residues pruned to eliminate duplicates Z: 17 9.900 1.493 0.431 0.835 0.938 0.562 CB 0.925 17 residues pruned to eliminate duplicates Z: 13 12.056 1.707 0.594 0.911 1.000 0.833 CB 0.906 13 residues pruned to eliminate duplicates Z: 10 10.070 1.696 0.455 0.753 0.889 0.778 O 1.222 10 residues pruned to eliminate duplicates Z: 21 12.119 1.576 0.553 0.853 1.000 0.600 CB 0.818 21 residues pruned to eliminate duplicates Z: 12 4.703 1.429 0.597 0.369 0.727 0.364 C 0.984 Z: 22 20.987 1.761 0.626 0.869 0.952 0.810 CB 1.226 22 residues pruned to eliminate duplicates Z: 11 13.420 1.582 0.863 0.846 0.900 0.600 CB 1.189 11 residues pruned to eliminate duplicates Z: 19 14.886 1.570 0.544 0.856 0.944 0.778 CB 1.131 25 residues pruned to eliminate duplicates Z: 20 11.692 1.579 0.501 0.829 0.895 0.632 CB 0.952 20 residues pruned to eliminate duplicates Z: 8 6.431 1.652 0.538 0.875 0.857 0.857 CA 0.812 8 residues pruned to eliminate duplicates 7 1.588 1.279 0.180 0.334 0.833 0.333 CB 0.618 ? Z: 12 9.134 1.737 0.067 0.872 0.909 0.545 CB 1.191 12 residues pruned to eliminate duplicates Z: 8 2.474 1.188 0.576 0.323 0.714 0.571 CB 0.850 Z: 29 24.758 1.768 0.850 0.745 0.964 0.500 CB 1.191 24 residues pruned to eliminate duplicates Z: 8 7.905 1.597 0.155 0.862 1.000 0.714 O 1.189 8 residues pruned to eliminate duplicates Z: 9 9.388 1.604 0.621 0.882 1.000 0.875 CB 0.923 9 residues pruned to eliminate duplicates Z: 19 15.369 1.684 0.494 0.828 1.000 0.722 CB 1.084 19 residues pruned to eliminate duplicates Z: 10 11.274 1.710 0.159 0.916 1.000 1.000 CB 1.340 10 residues pruned to eliminate duplicates Z: 8 2.901 1.358 0.365 0.297 0.714 0.429 O 1.039 Z: 7 3.434 1.313 0.188 0.502 0.833 0.667 CB 1.077 Z: 10 9.438 1.624 0.854 0.866 1.000 0.667 CB 0.765 10 residues pruned to eliminate duplicates Z: 13 10.989 1.660 0.593 0.905 0.833 0.667 CA 1.025 13 residues pruned to eliminate duplicates 227 residues left after pruning, divided into chains as follows: A: 6 B: 15 C: 22 D: 22 E: 28 F: 36 G: 10 H: 20 I: 21 J: 47 CC for partial structure against native data = 31.47 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.421, Connect. = 0.690 for dens.mod. cycle 1 = 0.300, Contrast = 0.486, Connect. = 0.710 for dens.mod. cycle 2 = 0.300, Contrast = 0.585, Connect. = 0.750 for dens.mod. cycle 3 = 0.300, Contrast = 0.590, Connect. = 0.752 for dens.mod. cycle 4 = 0.300, Contrast = 0.600, Connect. = 0.755 for dens.mod. cycle 5 = 0.300, Contrast = 0.602, Connect. = 0.757 for dens.mod. cycle 6 = 0.300, Contrast = 0.607, Connect. = 0.759 for dens.mod. cycle 7 = 0.300, Contrast = 0.609, Connect. = 0.760 for dens.mod. cycle 8 = 0.300, Contrast = 0.612, Connect. = 0.761 for dens.mod. cycle 9 = 0.300, Contrast = 0.614, Connect. = 0.763 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1106 peaks > 0.5 sigma used to seed fragment search Space for about 338 unique residues taking solvent into account 284 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 28.510 2.018 0.481 0.927 0.950 0.850 CB 1.574 B: 27 28.416 1.931 0.674 0.798 0.962 0.654 CB 1.381 C: 21 34.719 2.042 0.833 0.891 0.950 0.600 CB 1.569 21 residues pruned to eliminate duplicates D: 13 14.075 1.718 0.651 0.637 0.917 0.667 CB 1.375 E: 21 38.035 2.055 0.746 0.947 1.000 0.650 CB 1.638 21 residues pruned to eliminate duplicates F: 22 24.989 1.967 0.504 0.863 0.952 0.667 CB 1.420 22 residues pruned to eliminate duplicates G: 23 19.224 1.923 0.925 0.872 0.864 0.409 CB 0.934 H: 21 26.460 1.939 0.400 0.893 1.000 0.900 CB 1.564 I: 21 31.405 2.024 0.604 0.923 1.000 0.850 CB 1.520 21 residues pruned to eliminate duplicates J: 14 17.189 1.992 0.651 0.875 0.846 0.769 CB 1.246 14 residues pruned to eliminate duplicates K: 23 28.397 1.940 0.565 0.881 1.000 0.682 CB 1.444 21 residues pruned to eliminate duplicates L: 23 27.580 1.935 0.510 0.854 1.000 0.682 CB 1.486 23 residues pruned to eliminate duplicates M: 22 27.785 1.930 0.459 0.840 1.000 0.619 CB 1.606 22 residues pruned to eliminate duplicates N: 20 35.036 2.071 0.665 0.893 0.947 0.737 CB 1.767 20 residues pruned to eliminate duplicates O: 22 21.769 1.949 0.308 0.832 0.952 0.762 CA 1.469 22 residues pruned to eliminate duplicates P: 27 24.317 1.805 0.433 0.869 1.000 0.654 CB 1.346 Q: 20 22.847 2.000 0.435 0.906 0.895 0.526 CB 1.452 R: 6 8.812 1.801 0.403 0.776 0.800 0.600 CA 1.527 6 residues pruned to eliminate duplicates S: 21 23.052 1.943 0.952 0.934 0.950 0.450 CB 0.998 22 residues pruned to eliminate duplicates T: 19 21.618 1.927 0.605 0.885 0.944 0.444 CB 1.259 19 residues pruned to eliminate duplicates U: 23 25.534 1.939 0.511 0.844 0.955 0.636 CB 1.449 23 residues pruned to eliminate duplicates V: 7 10.253 1.677 0.289 0.857 1.000 1.000 CA 1.427 7 residues pruned to eliminate duplicates W: 24 28.537 1.835 0.701 0.903 0.957 0.652 CA 1.420 27 residues pruned to eliminate duplicates X: 21 37.446 2.056 0.750 0.930 1.000 0.700 CB 1.627 21 residues pruned to eliminate duplicates Y: 23 22.157 1.907 0.559 0.851 0.955 0.455 CB 1.232 22 residues pruned to eliminate duplicates Z: 20 33.596 2.114 0.609 0.926 0.947 0.789 CB 1.678 20 residues pruned to eliminate duplicates Z: 20 17.863 1.778 0.323 0.881 0.947 0.737 CB 1.332 Z: 14 21.568 2.054 0.464 0.883 1.000 0.846 CB 1.439 14 residues pruned to eliminate duplicates Z: 20 27.774 1.977 0.755 0.950 0.947 0.579 CB 1.336 20 residues pruned to eliminate duplicates Z: 21 36.758 2.047 0.705 0.938 1.000 0.700 CB 1.638 21 residues pruned to eliminate duplicates Z: 12 11.789 1.843 0.302 0.896 0.909 0.909 CB 1.168 12 residues pruned to eliminate duplicates Z: 21 24.143 1.936 0.722 0.918 0.900 0.650 CB 1.269 20 residues pruned to eliminate duplicates Z: 12 17.147 1.854 0.558 0.927 1.000 0.909 CB 1.254 12 residues pruned to eliminate duplicates Z: 20 25.987 1.988 0.661 0.924 1.000 0.737 CB 1.268 20 residues pruned to eliminate duplicates Z: 17 21.024 1.855 0.302 0.889 1.000 0.625 CB 1.567 17 residues pruned to eliminate duplicates Z: 21 25.218 1.929 0.771 0.900 0.950 0.450 CB 1.241 21 residues pruned to eliminate duplicates Z: 20 26.095 1.824 0.766 0.882 0.947 0.842 CA 1.419 20 residues pruned to eliminate duplicates Z: 20 24.314 1.998 0.394 0.885 1.000 0.632 CB 1.447 20 residues pruned to eliminate duplicates Z: 19 21.029 1.925 0.236 0.916 1.000 0.944 CA 1.471 19 residues pruned to eliminate duplicates Z: 9 9.467 1.644 0.476 0.711 0.875 0.625 CA 1.302 Z: 23 21.179 1.842 0.878 0.804 0.909 0.455 CB 1.101 23 residues pruned to eliminate duplicates Z: 19 20.331 1.914 0.311 0.884 0.944 0.667 CA 1.461 19 residues pruned to eliminate duplicates Z: 20 17.673 1.796 0.366 0.877 1.000 0.789 CB 1.201 20 residues pruned to eliminate duplicates Z: 21 26.252 1.936 0.538 0.902 1.000 0.600 CB 1.406 21 residues pruned to eliminate duplicates Z: 11 12.909 1.642 0.331 0.829 1.000 0.500 CA 1.405 9 residues pruned to eliminate duplicates Z: 18 21.999 1.914 0.511 0.919 0.882 0.647 CB 1.473 18 residues pruned to eliminate duplicates Z: 22 28.106 1.983 0.768 0.866 0.952 0.667 CA 1.345 21 residues pruned to eliminate duplicates Z: 23 24.286 1.831 0.591 0.836 0.955 0.636 CB 1.393 20 residues pruned to eliminate duplicates Z: 20 21.933 1.863 0.935 0.888 0.947 0.211 CB 1.061 20 residues pruned to eliminate duplicates Z: 20 24.086 2.012 0.308 0.878 0.947 0.737 CB 1.608 20 residues pruned to eliminate duplicates Z: 22 27.786 1.936 0.471 0.920 0.952 0.857 CB 1.574 21 residues pruned to eliminate duplicates Z: 20 23.525 1.916 0.682 0.912 0.947 0.421 CB 1.252 20 residues pruned to eliminate duplicates Z: 19 13.018 1.736 0.571 0.868 0.833 0.556 CB 0.987 18 residues pruned to eliminate duplicates Z: 10 12.090 1.782 0.089 0.839 1.000 0.889 O 1.550 10 residues pruned to eliminate duplicates Z: 9 13.423 1.854 0.296 0.872 1.000 0.750 CB 1.439 9 residues pruned to eliminate duplicates Z: 23 18.634 1.911 0.737 0.853 0.818 0.318 CB 1.082 23 residues pruned to eliminate duplicates Z: 21 28.735 1.920 0.667 0.920 1.000 0.750 CB 1.414 21 residues pruned to eliminate duplicates Z: 14 13.270 1.847 0.276 0.789 1.000 0.692 CA 1.212 14 residues pruned to eliminate duplicates Z: 28 23.199 1.763 0.403 0.852 1.000 0.630 CB 1.335 28 residues pruned to eliminate duplicates Z: 8 11.815 1.813 0.457 0.862 0.857 0.714 CB 1.448 8 residues pruned to eliminate duplicates Z: 14 15.706 1.886 0.156 0.837 0.923 0.692 CA 1.619 14 residues pruned to eliminate duplicates Z: 20 24.993 1.995 0.461 0.871 1.000 0.684 CB 1.436 20 residues pruned to eliminate duplicates Z: 20 25.513 1.967 0.770 0.854 0.947 0.474 CB 1.311 20 residues pruned to eliminate duplicates Z: 19 25.549 1.934 0.577 0.925 1.000 0.556 CB 1.386 19 residues pruned to eliminate duplicates Z: 22 25.152 1.922 0.554 0.878 1.000 0.810 CB 1.333 22 residues pruned to eliminate duplicates Z: 14 21.216 1.816 0.701 0.844 1.000 0.769 N 1.417 10 residues pruned to eliminate duplicates Z: 14 14.432 1.880 0.553 0.897 1.000 0.462 CB 0.981 Z: 12 10.499 1.631 0.680 0.840 1.000 0.818 CB 0.863 Z: 20 30.193 2.015 0.686 0.855 1.000 0.737 CB 1.504 20 residues pruned to eliminate duplicates Z: 10 8.803 1.662 0.142 0.845 1.000 0.889 O 1.150 10 residues pruned to eliminate duplicates Z: 26 26.244 1.852 0.485 0.878 1.000 0.800 CA 1.385 26 residues pruned to eliminate duplicates Z: 8 8.055 1.723 1.030 0.809 0.714 0.571 CB 0.931 8 residues pruned to eliminate duplicates Z: 21 32.580 2.030 0.763 0.925 0.900 0.550 CB 1.586 21 residues pruned to eliminate duplicates Z: 20 25.748 1.947 0.527 0.927 1.000 0.842 CB 1.393 20 residues pruned to eliminate duplicates Z: 10 8.432 1.680 0.417 0.819 0.778 0.778 CB 1.151 10 residues pruned to eliminate duplicates Z: 13 12.326 1.897 0.308 0.812 0.917 0.750 CB 1.193 13 residues pruned to eliminate duplicates Z: 20 23.396 2.070 0.557 0.877 0.842 0.474 CB 1.437 20 residues pruned to eliminate duplicates Z: 20 17.894 1.959 0.497 0.902 0.895 0.526 CB 1.116 20 residues pruned to eliminate duplicates Z: 22 24.644 1.941 0.460 0.875 0.952 0.810 CB 1.449 22 residues pruned to eliminate duplicates Z: 12 15.439 1.831 0.584 0.704 0.818 0.273 N 1.630 12 residues pruned to eliminate duplicates Z: 23 21.274 1.903 0.312 0.833 0.955 0.773 CA 1.428 23 residues pruned to eliminate duplicates Z: 26 28.192 1.970 0.749 0.683 0.880 0.520 CB 1.573 27 residues pruned to eliminate duplicates Z: 13 6.024 1.751 0.616 0.399 0.667 0.250 CB 1.026 16 residues pruned to eliminate duplicates Z: 14 15.654 1.784 0.518 0.795 1.000 0.769 CA 1.238 14 residues pruned to eliminate duplicates Z: 27 28.217 1.855 0.735 0.894 0.923 0.615 CB 1.336 23 residues pruned to eliminate duplicates Z: 13 8.255 1.816 0.689 0.506 0.667 0.417 CB 1.159 13 residues pruned to eliminate duplicates Z: 23 29.191 1.825 0.828 0.893 0.955 0.500 CB 1.403 23 residues pruned to eliminate duplicates Z: 12 9.965 1.625 0.264 0.882 1.000 1.000 CB 1.058 11 residues pruned to eliminate duplicates Z: 20 27.164 1.919 0.576 0.907 1.000 0.684 CB 1.464 20 residues pruned to eliminate duplicates Z: 16 20.580 1.989 0.482 0.902 0.867 0.667 CA 1.483 16 residues pruned to eliminate duplicates Z: 12 11.907 1.702 0.719 0.732 0.909 0.545 CB 1.095 12 residues pruned to eliminate duplicates Z: 21 28.637 1.984 0.650 0.900 0.950 0.600 CB 1.471 21 residues pruned to eliminate duplicates Z: 20 23.561 1.944 0.378 0.897 1.000 0.789 CB 1.445 20 residues pruned to eliminate duplicates Z: 21 25.897 1.993 0.611 0.887 0.900 0.500 CB 1.444 21 residues pruned to eliminate duplicates Z: 22 20.295 1.996 0.323 0.857 0.857 0.571 CB 1.442 22 residues pruned to eliminate duplicates Z: 10 13.522 1.759 0.505 0.868 1.000 0.889 CB 1.244 10 residues pruned to eliminate duplicates Z: 19 22.392 1.992 0.522 0.933 1.000 0.444 CB 1.215 19 residues pruned to eliminate duplicates Z: 17 16.344 1.818 0.553 0.871 0.938 0.562 CB 1.126 17 residues pruned to eliminate duplicates Z: 22 24.053 1.926 0.521 0.911 1.000 0.952 CB 1.270 22 residues pruned to eliminate duplicates Z: 22 23.049 2.015 0.626 0.842 0.905 0.714 CB 1.264 22 residues pruned to eliminate duplicates Z: 21 25.661 1.990 0.593 0.851 1.000 0.700 CA 1.339 21 residues pruned to eliminate duplicates Z: 14 17.489 1.802 0.606 0.865 0.923 0.615 CB 1.331 14 residues pruned to eliminate duplicates Z: 10 11.782 1.850 0.261 0.868 0.889 0.778 CB 1.384 10 residues pruned to eliminate duplicates Z: 27 34.591 1.909 0.895 0.885 0.923 0.615 CB 1.468 27 residues pruned to eliminate duplicates Z: 36 22.926 1.992 0.533 0.725 0.857 0.457 CB 1.209 36 residues pruned to eliminate duplicates Z: 24 34.019 1.880 0.856 0.918 0.957 0.783 CB 1.498 24 residues pruned to eliminate duplicates Z: 9 9.244 1.795 0.664 0.853 0.750 0.500 CB 1.079 9 residues pruned to eliminate duplicates Z: 20 27.262 2.007 0.535 0.867 1.000 0.684 CB 1.485 20 residues pruned to eliminate duplicates Z: 13 13.764 1.857 0.391 0.813 0.917 0.667 CB 1.279 13 residues pruned to eliminate duplicates Z: 21 28.316 2.010 0.601 0.856 0.950 0.750 CB 1.528 22 residues pruned to eliminate duplicates Z: 23 26.540 1.892 0.600 0.800 1.000 0.591 CA 1.438 23 residues pruned to eliminate duplicates Z: 22 29.047 1.888 0.584 0.888 1.000 0.810 CA 1.526 22 residues pruned to eliminate duplicates Z: 20 8.192 1.531 0.260 0.522 0.895 0.579 CB 1.065 20 residues pruned to eliminate duplicates Z: 12 9.926 1.683 0.572 0.836 0.909 0.727 CB 0.932 12 residues pruned to eliminate duplicates Z: 13 13.930 1.755 0.537 0.878 1.000 0.667 CB 1.081 9 residues pruned to eliminate duplicates Z: 27 35.577 1.888 0.823 0.895 1.000 0.808 CB 1.454 27 residues pruned to eliminate duplicates Z: 19 21.947 1.980 0.651 0.795 0.778 0.333 CB 1.570 19 residues pruned to eliminate duplicates Z: 21 25.595 1.899 0.478 0.913 1.000 0.850 CB 1.444 21 residues pruned to eliminate duplicates Z: 6 4.541 1.882 -0.027 0.503 0.800 0.400 CB 1.383 Z: 13 17.587 1.956 1.311 0.855 1.000 0.500 CB 0.829 13 residues pruned to eliminate duplicates Z: 23 20.374 1.856 0.226 0.869 0.955 0.682 CB 1.461 23 residues pruned to eliminate duplicates Z: 14 16.960 1.826 0.868 0.783 0.846 0.538 CB 1.271 14 residues pruned to eliminate duplicates Z: 6 7.400 1.737 0.781 0.829 0.800 0.600 N 1.006 6 residues pruned to eliminate duplicates Z: 34 31.657 1.937 0.882 0.752 0.939 0.667 CB 1.285 34 residues pruned to eliminate duplicates Z: 7 3.375 1.636 0.237 0.492 0.833 0.667 CB 0.823 7 residues pruned to eliminate duplicates Z: 21 11.540 1.840 0.709 0.646 0.650 0.500 CB 1.101 21 residues pruned to eliminate duplicates Z: 13 18.520 2.002 1.009 0.888 1.000 0.417 CB 0.958 13 residues pruned to eliminate duplicates Z: 14 25.255 2.075 0.790 0.894 1.000 0.462 CB 1.353 15 residues pruned to eliminate duplicates Z: 21 25.488 1.916 0.469 0.910 1.000 0.900 CB 1.435 21 residues pruned to eliminate duplicates Z: 23 22.879 1.879 0.616 0.838 1.000 0.773 CA 1.200 23 residues pruned to eliminate duplicates Z: 18 16.116 1.812 0.652 0.873 0.824 0.471 CB 1.155 18 residues pruned to eliminate duplicates Z: 21 28.246 2.031 0.646 0.795 1.000 0.800 CB 1.459 21 residues pruned to eliminate duplicates Z: 15 24.015 1.976 0.846 0.899 0.929 0.643 CA 1.354 15 residues pruned to eliminate duplicates Z: 22 22.198 1.933 0.580 0.884 0.952 0.714 CB 1.203 22 residues pruned to eliminate duplicates Z: 26 30.228 1.893 0.878 0.882 0.880 0.600 CB 1.397 26 residues pruned to eliminate duplicates Z: 7 8.775 1.567 0.557 0.805 0.833 0.667 O 1.350 7 residues pruned to eliminate duplicates Z: 24 17.415 1.871 0.417 0.768 0.870 0.609 CB 1.242 24 residues pruned to eliminate duplicates Z: 9 10.361 1.712 0.061 0.840 1.000 0.750 CA 1.505 9 residues pruned to eliminate duplicates Z: 21 32.645 2.043 0.793 0.930 0.900 0.450 CB 1.549 21 residues pruned to eliminate duplicates Z: 21 24.771 1.933 0.687 0.872 1.000 0.250 CB 1.238 21 residues pruned to eliminate duplicates Z: 18 15.524 1.798 0.727 0.885 0.941 0.529 CB 0.931 18 residues pruned to eliminate duplicates Z: 12 12.775 1.777 0.376 0.916 1.000 0.545 CB 1.113 12 residues pruned to eliminate duplicates Z: 10 9.017 1.769 0.252 0.766 0.889 0.667 CB 1.207 10 residues pruned to eliminate duplicates Z: 13 16.022 1.842 0.758 0.858 1.000 0.667 CB 1.052 13 residues pruned to eliminate duplicates Z: 17 19.980 2.064 0.525 0.857 0.875 0.688 CA 1.337 17 residues pruned to eliminate duplicates Z: 9 9.633 1.534 0.685 0.867 0.875 0.625 CB 1.102 9 residues pruned to eliminate duplicates Z: 7 10.984 1.630 0.707 0.904 1.000 0.833 CB 1.148 7 residues pruned to eliminate duplicates Z: 6 4.991 1.486 0.374 0.867 1.000 0.800 CB 0.800 Z: 10 15.489 1.909 0.661 0.844 0.889 0.667 CA 1.362 10 residues pruned to eliminate duplicates Z: 7 5.357 1.809 0.025 0.544 1.000 0.500 CB 1.130 7 residues pruned to eliminate duplicates Z: 10 13.094 1.761 0.480 0.875 1.000 0.778 CB 1.218 10 residues pruned to eliminate duplicates Z: 20 21.092 1.921 0.535 0.882 0.895 0.842 CB 1.326 20 residues pruned to eliminate duplicates Z: 27 32.684 1.840 0.963 0.902 0.962 0.231 CB 1.317 27 residues pruned to eliminate duplicates Z: 23 21.244 1.912 0.689 0.885 0.955 0.636 CB 1.061 23 residues pruned to eliminate duplicates Z: 22 24.194 1.926 0.654 0.835 0.905 0.667 CB 1.372 22 residues pruned to eliminate duplicates Z: 16 13.746 1.743 0.397 0.915 1.000 0.867 CB 1.030 16 residues pruned to eliminate duplicates Z: 20 30.024 2.058 0.629 0.875 1.000 0.789 CB 1.494 20 residues pruned to eliminate duplicates Z: 14 11.439 1.923 0.385 0.523 0.769 0.615 CB 1.513 14 residues pruned to eliminate duplicates Z: 6 2.457 1.374 0.695 0.394 0.600 0.600 CB 0.880 Z: 9 13.371 1.949 0.176 0.895 1.000 0.875 CB 1.479 9 residues pruned to eliminate duplicates Z: 28 33.433 1.868 0.797 0.885 0.926 0.593 CB 1.495 28 residues pruned to eliminate duplicates Z: 19 14.959 1.747 0.257 0.905 0.833 0.722 CB 1.371 19 residues pruned to eliminate duplicates Z: 23 20.207 1.892 0.429 0.861 0.909 0.455 CB 1.289 23 residues pruned to eliminate duplicates Z: 10 21.943 1.919 0.831 0.901 1.000 0.778 CB 1.486 10 residues pruned to eliminate duplicates Z: 17 14.715 1.802 0.331 0.690 0.938 0.250 CB 1.374 17 residues pruned to eliminate duplicates Z: 7 9.636 1.540 0.751 0.875 1.000 0.833 CA 1.062 6 residues pruned to eliminate duplicates Z: 12 9.601 1.785 0.163 0.720 0.727 0.364 CA 1.572 12 residues pruned to eliminate duplicates Z: 7 8.230 1.966 0.215 0.711 1.000 1.000 CA 1.161 7 residues pruned to eliminate duplicates Z: 10 9.897 1.857 0.277 0.634 0.889 0.667 CB 1.379 10 residues pruned to eliminate duplicates Z: 11 6.763 1.678 0.188 0.812 0.800 0.800 CB 1.022 11 residues pruned to eliminate duplicates Z: 22 27.202 1.979 0.515 0.897 0.905 0.619 CB 1.567 22 residues pruned to eliminate duplicates Z: 23 22.952 1.897 0.525 0.877 0.955 0.864 CB 1.286 23 residues pruned to eliminate duplicates Z: 9 7.677 1.875 0.088 0.629 1.000 0.750 CB 1.179 6 residues pruned to eliminate duplicates Z: 10 4.368 1.386 0.349 0.520 0.889 0.444 CB 0.859 Z: 11 4.776 1.411 0.114 0.555 0.900 0.600 CB 1.012 5 residues pruned to eliminate duplicates Z: 23 27.696 1.898 0.782 0.853 0.955 0.682 CB 1.352 23 residues pruned to eliminate duplicates Z: 7 9.170 1.804 0.322 0.676 1.000 0.667 O 1.335 7 residues pruned to eliminate duplicates Z: 7 4.660 1.524 0.418 0.460 1.000 0.333 N 0.916 Z: 16 9.037 1.798 0.157 0.478 0.800 0.467 CB 1.433 16 residues pruned to eliminate duplicates Z: 22 23.625 1.978 0.421 0.890 1.000 0.810 CA 1.320 22 residues pruned to eliminate duplicates Z: 12 11.326 1.787 0.441 0.597 1.000 0.727 CB 1.209 10 residues pruned to eliminate duplicates Z: 19 21.095 1.932 0.631 0.912 0.944 0.444 CB 1.182 19 residues pruned to eliminate duplicates Z: 19 22.786 1.889 0.743 0.707 0.889 0.500 N 1.520 19 residues pruned to eliminate duplicates Z: 20 19.342 1.828 0.585 0.812 0.895 0.579 CA 1.304 20 residues pruned to eliminate duplicates Z: 21 22.637 2.008 0.538 0.861 0.900 0.750 CA 1.338 21 residues pruned to eliminate duplicates 6 1.826 1.324 0.523 0.282 0.600 0.600 CA 0.863 ? Z: 6 5.221 1.644 0.086 0.793 1.000 0.600 CB 1.012 6 residues pruned to eliminate duplicates 6 1.340 1.223 0.586 0.540 0.600 0.400 CB 0.495 ? 8 1.829 1.494 0.433 0.317 0.571 0.286 CB 0.692 ? Z: 6 4.197 1.685 0.029 0.744 0.800 0.800 CB 1.087 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 7.921 1.655 0.200 0.609 1.000 0.714 CB 1.359 6 residues pruned to eliminate duplicates Z: 6 12.270 1.751 0.612 0.849 1.000 0.600 CA 1.442 6 residues pruned to eliminate duplicates Z: 8 9.274 1.615 0.695 0.614 1.000 0.571 CB 1.150 8 residues pruned to eliminate duplicates Z: 8 10.405 1.637 0.696 0.756 1.000 0.286 CB 1.128 8 residues pruned to eliminate duplicates Z: 46 31.449 1.904 0.705 0.710 0.978 0.600 CB 1.220 49 residues pruned to eliminate duplicates Z: 17 14.491 1.812 0.528 0.876 1.000 0.625 CB 0.951 17 residues pruned to eliminate duplicates Z: 12 6.760 1.831 0.181 0.664 0.909 0.636 CB 0.891 12 residues pruned to eliminate duplicates Z: 9 10.498 1.966 0.346 0.748 1.000 0.875 CB 1.124 9 residues pruned to eliminate duplicates Z: 39 34.672 1.945 0.838 0.749 0.974 0.553 CB 1.294 39 residues pruned to eliminate duplicates Z: 16 17.178 1.841 0.623 0.908 1.000 0.733 CB 1.054 16 residues pruned to eliminate duplicates Z: 17 15.689 1.793 0.732 0.898 0.938 0.812 CB 0.964 17 residues pruned to eliminate duplicates Z: 17 16.408 1.812 0.574 0.784 1.000 0.562 CB 1.120 16 residues pruned to eliminate duplicates Z: 18 14.506 1.803 0.559 0.892 1.000 0.471 CB 0.899 18 residues pruned to eliminate duplicates Z: 7 4.421 1.842 0.415 0.505 0.833 0.167 CB 0.827 7 residues pruned to eliminate duplicates Z: 14 11.676 1.860 0.549 0.883 0.923 0.538 CB 0.880 14 residues pruned to eliminate duplicates Z: 7 2.897 1.654 0.943 0.876 0.667 0.667 CB 0.401 7 residues pruned to eliminate duplicates Z: 7 7.401 1.822 0.668 0.870 1.000 0.833 CB 0.725 7 residues pruned to eliminate duplicates Z: 19 24.037 2.022 0.417 0.770 0.944 0.611 CB 1.648 19 residues pruned to eliminate duplicates Z: 23 24.311 1.930 0.371 0.775 0.955 0.500 CB 1.610 23 residues pruned to eliminate duplicates Z: 20 27.669 2.032 0.399 0.865 1.000 0.632 CA 1.636 20 residues pruned to eliminate duplicates Z: 21 24.426 1.971 0.372 0.876 0.950 0.700 CB 1.545 21 residues pruned to eliminate duplicates Z: 20 22.472 2.012 0.504 0.707 0.895 0.579 CB 1.578 20 residues pruned to eliminate duplicates Z: 20 24.612 2.024 0.512 0.785 0.895 0.684 CB 1.605 20 residues pruned to eliminate duplicates Z: 21 27.478 1.989 0.511 0.871 0.950 0.850 CB 1.569 21 residues pruned to eliminate duplicates Z: 21 25.322 2.031 0.522 0.773 0.950 0.700 CA 1.514 21 residues pruned to eliminate duplicates Z: 21 25.289 1.937 0.476 0.855 1.000 0.750 CB 1.460 21 residues pruned to eliminate duplicates Z: 21 21.223 1.976 0.583 0.697 0.850 0.550 CB 1.491 21 residues pruned to eliminate duplicates Z: 24 18.471 1.946 0.330 0.577 0.913 0.435 CB 1.514 24 residues pruned to eliminate duplicates Z: 19 18.585 1.965 0.328 0.647 0.889 0.556 CA 1.646 19 residues pruned to eliminate duplicates Z: 23 19.549 1.936 0.384 0.630 0.955 0.545 CB 1.442 23 residues pruned to eliminate duplicates Z: 19 25.658 2.072 0.386 0.845 1.000 0.722 CB 1.565 19 residues pruned to eliminate duplicates Z: 21 26.795 2.051 0.398 0.804 1.000 0.550 CA 1.602 21 residues pruned to eliminate duplicates Z: 20 25.930 2.093 0.491 0.834 0.947 0.579 CB 1.508 20 residues pruned to eliminate duplicates Z: 20 25.096 2.008 0.405 0.880 0.947 0.526 CB 1.561 20 residues pruned to eliminate duplicates Z: 20 32.564 2.020 0.639 0.912 1.000 0.737 CB 1.598 20 residues pruned to eliminate duplicates Z: 22 24.321 2.013 0.568 0.769 0.905 0.714 CA 1.464 22 residues pruned to eliminate duplicates Z: 21 27.285 2.073 0.649 0.825 0.850 0.550 CB 1.584 21 residues pruned to eliminate duplicates Z: 22 26.729 2.033 0.328 0.886 0.952 0.762 CB 1.637 22 residues pruned to eliminate duplicates Z: 22 33.572 2.103 0.529 0.843 0.952 0.714 CB 1.782 22 residues pruned to eliminate duplicates Z: 22 36.313 2.061 0.617 0.923 1.000 0.905 CB 1.670 22 residues pruned to eliminate duplicates Z: 43 30.645 1.875 0.579 0.704 0.881 0.714 CB 1.507 42 residues pruned to eliminate duplicates Z: 21 30.563 1.989 0.531 0.906 0.950 0.850 CB 1.680 21 residues pruned to eliminate duplicates Z: 25 28.197 1.948 0.549 0.761 0.958 0.792 CA 1.579 25 residues pruned to eliminate duplicates Z: 24 28.585 1.973 0.496 0.849 0.957 0.826 CA 1.566 24 residues pruned to eliminate duplicates Z: 17 26.625 2.027 0.563 0.831 0.938 0.688 CB 1.683 17 residues pruned to eliminate duplicates Z: 20 34.711 2.130 0.577 0.890 0.947 0.842 CA 1.801 20 residues pruned to eliminate duplicates Z: 20 36.283 2.127 0.683 0.907 0.947 0.684 CA 1.744 20 residues pruned to eliminate duplicates Z: 22 35.537 2.017 0.765 0.869 1.000 0.571 CB 1.591 22 residues pruned to eliminate duplicates Z: 22 31.321 1.997 0.705 0.847 0.952 0.667 CB 1.565 22 residues pruned to eliminate duplicates Z: 21 33.775 2.092 0.750 0.858 0.950 0.500 CB 1.599 21 residues pruned to eliminate duplicates Z: 13 15.413 1.831 0.636 0.710 0.833 0.583 CA 1.473 13 residues pruned to eliminate duplicates Z: 21 33.116 2.067 0.654 0.877 0.950 0.500 CB 1.655 21 residues pruned to eliminate duplicates Z: 21 30.864 2.081 0.589 0.857 0.950 0.700 CB 1.620 21 residues pruned to eliminate duplicates Z: 22 28.957 2.063 0.572 0.862 0.952 0.714 CB 1.502 22 residues pruned to eliminate duplicates Z: 20 35.385 2.118 0.677 0.903 0.947 0.526 CB 1.719 20 residues pruned to eliminate duplicates Z: 21 33.863 2.106 0.719 0.908 0.950 0.600 CB 1.564 27 residues pruned to eliminate duplicates Z: 20 36.485 2.127 0.749 0.918 0.947 0.632 CB 1.674 20 residues pruned to eliminate duplicates Z: 25 20.126 1.913 0.377 0.747 0.917 0.625 CA 1.364 25 residues pruned to eliminate duplicates Z: 7 4.326 1.638 0.708 0.311 0.667 0.167 CB 1.168 7 residues pruned to eliminate duplicates Z: 38 31.542 1.919 0.569 0.675 0.946 0.595 CB 1.550 42 residues pruned to eliminate duplicates Z: 19 24.135 1.919 0.420 0.882 1.000 0.667 CA 1.510 19 residues pruned to eliminate duplicates Z: 17 14.578 1.877 0.425 0.714 0.875 0.750 CA 1.282 17 residues pruned to eliminate duplicates Z: 25 21.025 1.939 0.496 0.722 0.875 0.708 CA 1.383 25 residues pruned to eliminate duplicates Z: 24 24.691 1.972 0.606 0.761 0.913 0.652 CA 1.412 24 residues pruned to eliminate duplicates Z: 24 21.386 1.931 0.396 0.780 0.957 0.783 CA 1.351 24 residues pruned to eliminate duplicates Z: 14 21.463 2.037 0.503 0.840 1.000 0.538 CA 1.451 14 residues pruned to eliminate duplicates Z: 24 27.816 1.921 0.768 0.763 0.957 0.783 CA 1.414 24 residues pruned to eliminate duplicates Z: 20 25.754 1.997 0.597 0.800 0.895 0.632 CA 1.593 20 residues pruned to eliminate duplicates Z: 25 22.832 1.864 0.531 0.801 1.000 0.708 CA 1.255 25 residues pruned to eliminate duplicates Z: 21 16.187 1.888 0.607 0.767 0.650 0.450 CA 1.449 21 residues pruned to eliminate duplicates Z: 22 23.264 1.959 0.665 0.812 0.857 0.619 CA 1.384 22 residues pruned to eliminate duplicates Z: 18 26.473 1.972 1.004 0.857 0.882 0.647 CA 1.357 18 residues pruned to eliminate duplicates Z: 20 25.181 1.872 1.017 0.737 0.895 0.526 CB 1.382 20 residues pruned to eliminate duplicates Z: 23 29.295 1.956 0.812 0.795 0.955 0.364 CB 1.425 23 residues pruned to eliminate duplicates Z: 26 26.781 1.836 0.884 0.750 0.840 0.440 CA 1.475 26 residues pruned to eliminate duplicates Z: 22 31.500 1.942 0.885 0.870 1.000 0.476 CB 1.371 22 residues pruned to eliminate duplicates Z: 29 29.576 1.831 0.899 0.822 0.929 0.571 CB 1.310 29 residues pruned to eliminate duplicates Z: 24 25.910 1.834 0.698 0.804 0.913 0.391 CB 1.457 24 residues pruned to eliminate duplicates Z: 28 29.451 1.904 0.841 0.828 0.926 0.741 CB 1.315 28 residues pruned to eliminate duplicates Z: 23 20.050 1.772 0.884 0.730 0.818 0.455 CB 1.272 23 residues pruned to eliminate duplicates Z: 7 3.995 1.418 0.342 0.335 0.833 0.333 O 1.231 7 residues pruned to eliminate duplicates Z: 15 16.180 2.040 0.368 0.735 1.000 0.714 CB 1.255 15 residues pruned to eliminate duplicates Z: 6 6.434 1.841 0.488 0.480 1.000 0.400 CA 1.072 6 residues pruned to eliminate duplicates Z: 17 12.588 1.986 0.347 0.620 0.750 0.625 CA 1.400 17 residues pruned to eliminate duplicates Z: 22 28.237 2.101 0.683 0.842 0.905 0.714 CA 1.435 22 residues pruned to eliminate duplicates Z: 30 18.176 1.955 0.368 0.654 0.862 0.483 CB 1.268 30 residues pruned to eliminate duplicates Z: 17 18.609 2.043 0.704 0.732 0.938 0.562 CA 1.157 17 residues pruned to eliminate duplicates Z: 34 24.879 1.958 0.498 0.698 0.879 0.636 CB 1.403 34 residues pruned to eliminate duplicates Z: 34 26.656 1.958 0.580 0.756 0.909 0.697 CB 1.313 34 residues pruned to eliminate duplicates Z: 22 23.053 2.066 0.616 0.822 0.905 0.476 CB 1.260 22 residues pruned to eliminate duplicates Z: 20 19.937 2.007 0.672 0.667 0.947 0.684 CB 1.233 20 residues pruned to eliminate duplicates Z: 30 20.447 1.985 0.480 0.649 0.793 0.483 CB 1.417 30 residues pruned to eliminate duplicates Z: 24 27.914 2.082 0.794 0.752 0.957 0.565 CB 1.301 24 residues pruned to eliminate duplicates Z: 28 26.863 2.040 0.563 0.770 1.000 0.741 CB 1.276 28 residues pruned to eliminate duplicates Z: 18 24.539 2.106 0.582 0.798 1.000 0.706 CB 1.376 18 residues pruned to eliminate duplicates Z: 37 27.833 2.001 0.632 0.730 0.889 0.694 CB 1.299 37 residues pruned to eliminate duplicates Z: 35 27.034 2.007 0.624 0.735 0.912 0.618 CB 1.263 35 residues pruned to eliminate duplicates Z: 36 24.904 2.024 0.540 0.725 0.857 0.629 CB 1.287 36 residues pruned to eliminate duplicates Z: 35 23.564 2.019 0.446 0.618 0.882 0.441 CB 1.403 35 residues pruned to eliminate duplicates Z: 26 17.132 2.058 0.493 0.562 0.840 0.480 CB 1.250 26 residues pruned to eliminate duplicates Z: 16 14.704 1.958 0.443 0.564 0.933 0.600 CB 1.354 16 residues pruned to eliminate duplicates Z: 29 23.224 2.042 0.570 0.701 0.964 0.536 CB 1.182 29 residues pruned to eliminate duplicates Z: 32 24.879 2.040 0.463 0.756 0.903 0.452 CB 1.320 32 residues pruned to eliminate duplicates Z: 34 27.255 1.967 0.616 0.729 0.879 0.545 CB 1.382 34 residues pruned to eliminate duplicates Z: 33 20.756 1.980 0.559 0.685 0.875 0.344 CB 1.147 33 residues pruned to eliminate duplicates Z: 26 13.667 1.825 0.640 0.543 0.720 0.400 CB 1.216 26 residues pruned to eliminate duplicates Z: 30 25.088 2.023 0.715 0.780 0.862 0.517 CB 1.217 30 residues pruned to eliminate duplicates Z: 12 12.603 1.704 0.637 0.670 0.818 0.545 CB 1.423 12 residues pruned to eliminate duplicates Z: 10 8.908 1.769 0.743 0.591 0.667 0.444 N 1.324 10 residues pruned to eliminate duplicates Z: 36 22.461 1.931 0.700 0.629 0.829 0.429 CB 1.236 36 residues pruned to eliminate duplicates Z: 15 13.694 1.846 0.626 0.683 0.929 0.571 CB 1.110 15 residues pruned to eliminate duplicates Z: 16 14.734 1.911 0.706 0.700 0.800 0.667 CB 1.216 16 residues pruned to eliminate duplicates Z: 28 22.852 1.982 0.786 0.684 0.852 0.481 CB 1.233 28 residues pruned to eliminate duplicates Z: 16 12.748 1.857 0.466 0.733 0.800 0.533 CB 1.225 16 residues pruned to eliminate duplicates Z: 38 29.931 1.975 0.679 0.758 0.919 0.622 CB 1.284 38 residues pruned to eliminate duplicates Z: 27 15.937 1.927 0.385 0.666 0.808 0.462 CB 1.243 26 residues pruned to eliminate duplicates Z: 11 7.097 1.722 0.244 0.890 0.900 0.800 CB 0.838 11 residues pruned to eliminate duplicates Z: 35 25.453 1.910 0.578 0.813 0.912 0.647 CB 1.210 35 residues pruned to eliminate duplicates Z: 15 10.646 1.671 0.611 0.605 0.857 0.643 CB 1.116 15 residues pruned to eliminate duplicates Z: 29 17.329 1.796 0.489 0.635 0.893 0.571 CB 1.209 29 residues pruned to eliminate duplicates Z: 15 10.638 1.655 0.568 0.656 0.857 0.786 CA 1.106 15 residues pruned to eliminate duplicates Z: 13 8.389 1.621 0.481 0.858 1.000 0.917 CB 0.743 12 residues pruned to eliminate duplicates Z: 12 8.816 1.659 0.595 0.871 1.000 0.818 CB 0.732 12 residues pruned to eliminate duplicates Z: 10 10.211 1.894 0.591 0.645 0.778 0.556 CA 1.269 10 residues pruned to eliminate duplicates Z: 12 15.165 1.966 0.314 0.904 0.909 0.727 CA 1.388 12 residues pruned to eliminate duplicates Z: 12 7.596 1.739 0.555 0.481 0.727 0.273 CA 1.187 12 residues pruned to eliminate duplicates Z: 20 26.890 2.022 0.542 0.903 0.947 0.526 CB 1.489 20 residues pruned to eliminate duplicates Z: 8 11.971 1.909 0.651 0.679 0.857 0.571 CA 1.420 8 residues pruned to eliminate duplicates Z: 26 20.187 1.810 0.494 0.709 0.920 0.400 CB 1.343 26 residues pruned to eliminate duplicates Z: 19 24.638 1.979 0.474 0.918 0.944 0.778 CB 1.487 19 residues pruned to eliminate duplicates Z: 21 26.313 1.984 0.526 0.894 1.000 0.550 CB 1.395 21 residues pruned to eliminate duplicates Z: 20 26.761 2.003 0.593 0.918 0.947 0.526 CB 1.432 20 residues pruned to eliminate duplicates Z: 20 27.748 2.006 0.604 0.928 0.947 0.526 CB 1.463 20 residues pruned to eliminate duplicates Z: 21 27.435 1.993 0.555 0.871 1.000 0.600 CB 1.444 21 residues pruned to eliminate duplicates Z: 22 22.278 1.896 0.571 0.840 0.952 0.476 CB 1.279 22 residues pruned to eliminate duplicates Z: 20 25.467 2.013 0.741 0.892 0.895 0.526 CB 1.338 20 residues pruned to eliminate duplicates Z: 17 16.494 1.844 0.722 0.559 0.812 0.312 CB 1.510 17 residues pruned to eliminate duplicates Z: 13 16.324 1.959 0.876 0.817 0.750 0.500 CB 1.298 13 residues pruned to eliminate duplicates Z: 19 20.924 1.924 0.810 0.887 0.944 0.333 CB 1.081 19 residues pruned to eliminate duplicates Z: 13 15.850 1.841 0.782 0.713 0.917 0.500 CB 1.255 13 residues pruned to eliminate duplicates Z: 13 20.054 1.960 0.837 0.882 0.917 0.500 CB 1.269 13 residues pruned to eliminate duplicates Z: 12 10.518 1.815 0.046 0.762 1.000 0.818 CB 1.324 12 residues pruned to eliminate duplicates Z: 13 10.398 1.808 0.385 0.674 0.833 0.667 CA 1.225 13 residues pruned to eliminate duplicates Z: 11 12.811 1.901 0.155 0.783 1.000 0.700 CA 1.438 11 residues pruned to eliminate duplicates Z: 12 10.980 1.837 0.216 0.657 1.000 0.545 CB 1.282 12 residues pruned to eliminate duplicates Z: 10 14.610 1.895 0.434 0.771 1.000 0.889 CA 1.410 10 residues pruned to eliminate duplicates Z: 12 10.719 1.843 0.211 0.717 0.909 0.818 CB 1.308 12 residues pruned to eliminate duplicates Z: 11 10.436 1.816 0.323 0.673 1.000 0.800 CA 1.170 11 residues pruned to eliminate duplicates Z: 17 11.213 1.814 0.259 0.597 0.875 0.562 CB 1.279 17 residues pruned to eliminate duplicates Z: 10 16.640 1.872 0.675 0.832 1.000 0.889 CB 1.328 10 residues pruned to eliminate duplicates Z: 19 20.589 1.868 0.537 0.890 0.944 0.722 CB 1.288 19 residues pruned to eliminate duplicates Z: 14 13.830 1.833 0.433 0.786 1.000 0.615 CB 1.135 14 residues pruned to eliminate duplicates Z: 18 13.980 1.797 0.478 0.784 0.941 0.529 CB 1.056 18 residues pruned to eliminate duplicates Z: 21 16.998 1.779 0.544 0.786 0.900 0.550 CB 1.195 21 residues pruned to eliminate duplicates Z: 6 9.952 1.947 0.154 0.812 1.000 0.800 CB 1.510 6 residues pruned to eliminate duplicates Z: 7 6.284 1.906 -0.014 0.705 0.833 0.667 CB 1.358 7 residues pruned to eliminate duplicates Z: 9 7.146 1.799 0.420 0.636 0.625 0.250 CB 1.393 9 residues pruned to eliminate duplicates Z: 18 15.912 1.882 0.425 0.883 0.824 0.412 CB 1.264 18 residues pruned to eliminate duplicates Z: 18 17.605 1.861 0.491 0.841 0.882 0.471 CB 1.301 18 residues pruned to eliminate duplicates Z: 7 7.723 1.886 0.348 0.754 0.667 0.667 CB 1.483 7 residues pruned to eliminate duplicates Z: 24 9.100 1.612 0.231 0.554 0.870 0.652 CB 1.043 24 residues pruned to eliminate duplicates Z: 11 8.595 1.624 0.518 0.462 1.000 0.300 CB 1.146 7 residues pruned to eliminate duplicates Z: 24 21.896 1.885 0.543 0.790 0.913 0.522 CB 1.333 24 residues pruned to eliminate duplicates Z: 16 5.051 1.517 0.328 0.316 0.800 0.333 CB 0.992 16 residues pruned to eliminate duplicates Z: 22 8.631 1.669 0.521 0.503 0.857 0.524 CB 0.863 28 residues pruned to eliminate duplicates Z: 16 15.456 1.756 0.598 0.925 1.000 0.933 CB 0.998 16 residues pruned to eliminate duplicates Z: 17 9.020 1.653 0.580 0.516 0.938 0.250 CB 0.906 17 residues pruned to eliminate duplicates Z: 32 30.082 1.970 0.791 0.751 0.935 0.516 CB 1.309 32 residues pruned to eliminate duplicates Z: 16 8.741 1.655 0.477 0.546 0.867 0.133 CB 1.018 16 residues pruned to eliminate duplicates Z: 32 33.163 1.963 0.824 0.781 0.968 0.548 CB 1.342 32 residues pruned to eliminate duplicates Z: 32 30.311 1.983 0.663 0.767 1.000 0.581 CB 1.303 32 residues pruned to eliminate duplicates Z: 35 14.152 1.632 0.576 0.634 1.000 0.471 CB 0.833 35 residues pruned to eliminate duplicates Z: 41 29.684 1.912 0.604 0.681 0.925 0.650 CB 1.400 56 residues pruned to eliminate duplicates Z: 43 24.762 1.866 0.584 0.633 0.929 0.500 CB 1.228 43 residues pruned to eliminate duplicates Z: 32 29.563 1.962 0.744 0.781 0.935 0.581 CB 1.294 32 residues pruned to eliminate duplicates Z: 32 26.031 1.929 0.739 0.667 0.871 0.484 CB 1.372 32 residues pruned to eliminate duplicates Z: 50 25.992 1.815 0.610 0.665 0.918 0.653 CB 1.187 50 residues pruned to eliminate duplicates Z: 30 28.516 1.985 0.741 0.793 0.931 0.586 CB 1.273 30 residues pruned to eliminate duplicates Z: 28 26.374 1.987 0.728 0.745 0.889 0.481 CB 1.336 28 residues pruned to eliminate duplicates Z: 23 27.703 2.021 0.766 0.702 0.955 0.591 CB 1.443 23 residues pruned to eliminate duplicates Z: 39 25.304 1.936 0.531 0.678 0.868 0.500 CB 1.354 39 residues pruned to eliminate duplicates Z: 40 25.114 1.888 0.647 0.680 0.846 0.410 CB 1.296 40 residues pruned to eliminate duplicates Z: 31 29.572 1.968 0.623 0.787 0.933 0.500 CB 1.408 31 residues pruned to eliminate duplicates Z: 38 25.316 1.881 0.613 0.690 0.946 0.649 CB 1.219 38 residues pruned to eliminate duplicates Z: 31 29.878 1.971 0.786 0.796 0.933 0.467 CB 1.281 31 residues pruned to eliminate duplicates Z: 22 29.475 2.069 0.868 0.754 0.952 0.762 CB 1.394 22 residues pruned to eliminate duplicates Z: 30 32.652 1.963 0.968 0.789 0.931 0.552 CB 1.308 30 residues pruned to eliminate duplicates Z: 30 28.157 1.976 0.773 0.737 0.897 0.655 CB 1.346 30 residues pruned to eliminate duplicates Z: 36 24.848 1.906 0.668 0.714 0.914 0.457 CB 1.190 36 residues pruned to eliminate duplicates Z: 29 26.961 1.987 0.737 0.736 0.893 0.500 CB 1.337 29 residues pruned to eliminate duplicates Z: 29 34.307 1.994 0.919 0.809 0.964 0.679 CB 1.342 29 residues pruned to eliminate duplicates Z: 45 28.482 1.869 0.607 0.687 0.932 0.568 CB 1.293 45 residues pruned to eliminate duplicates Z: 33 32.458 1.949 0.845 0.786 0.938 0.406 CB 1.323 33 residues pruned to eliminate duplicates Z: 32 25.356 1.891 0.837 0.755 0.871 0.484 CB 1.200 32 residues pruned to eliminate duplicates Z: 41 26.517 1.859 0.636 0.663 0.900 0.475 CB 1.317 41 residues pruned to eliminate duplicates Z: 47 26.513 1.821 0.594 0.552 0.935 0.435 CB 1.370 47 residues pruned to eliminate duplicates Z: 10 5.943 1.724 0.156 0.343 0.778 0.444 CB 1.516 Z: 7 4.378 1.598 0.263 0.385 0.833 0.667 CB 1.201 7 residues pruned to eliminate duplicates 226 residues left after pruning, divided into chains as follows: A: 20 B: 21 C: 96 D: 83 E: 6 CC for partial structure against native data = 31.71 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.444, Connect. = 0.696 for dens.mod. cycle 1 = 0.300, Contrast = 0.501, Connect. = 0.714 for dens.mod. cycle 2 = 0.300, Contrast = 0.604, Connect. = 0.753 for dens.mod. cycle 3 = 0.300, Contrast = 0.607, Connect. = 0.755 for dens.mod. cycle 4 = 0.300, Contrast = 0.615, Connect. = 0.758 for dens.mod. cycle 5 = 0.300, Contrast = 0.616, Connect. = 0.759 for dens.mod. cycle 6 = 0.300, Contrast = 0.620, Connect. = 0.762 for dens.mod. cycle 7 = 0.300, Contrast = 0.622, Connect. = 0.763 for dens.mod. cycle 8 = 0.300, Contrast = 0.623, Connect. = 0.764 for dens.mod. cycle 9 = 0.300, Contrast = 0.625, Connect. = 0.765 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1117 peaks > 0.5 sigma used to seed fragment search Space for about 338 unique residues taking solvent into account 280 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 27.840 2.033 0.648 0.902 0.941 0.588 CB 1.528 B: 17 19.701 2.034 0.446 0.811 0.938 0.812 CB 1.363 C: 22 28.527 1.891 0.589 0.907 1.000 0.810 CB 1.473 D: 22 25.942 1.938 0.354 0.908 0.952 0.905 CB 1.609 22 residues pruned to eliminate duplicates E: 19 22.276 1.999 0.325 0.885 0.889 0.778 O 1.610 19 residues pruned to eliminate duplicates F: 19 30.649 2.033 0.713 0.870 0.889 0.500 CB 1.704 18 residues pruned to eliminate duplicates G: 21 26.971 1.968 0.478 0.924 1.000 0.950 CA 1.455 H: 17 21.956 2.076 0.495 0.867 0.812 0.625 CB 1.592 17 residues pruned to eliminate duplicates I: 19 19.197 1.978 0.103 0.855 0.944 0.778 CB 1.621 19 residues pruned to eliminate duplicates J: 15 21.997 1.897 0.761 0.870 1.000 0.571 CA 1.284 K: 20 28.540 1.980 0.652 0.866 0.947 0.789 CB 1.547 20 residues pruned to eliminate duplicates L: 14 18.229 1.939 0.447 0.902 0.923 0.615 CB 1.392 14 residues pruned to eliminate duplicates M: 8 13.737 1.750 0.774 0.791 0.857 0.571 CA 1.512 N: 19 22.395 1.990 0.369 0.899 0.889 0.667 CB 1.558 19 residues pruned to eliminate duplicates O: 14 15.367 1.916 0.405 0.669 0.846 0.615 CB 1.600 P: 10 11.775 1.573 0.484 0.854 1.000 1.000 CB 1.242 Q: 14 16.813 1.896 0.461 0.925 0.923 0.769 CB 1.280 R: 13 13.907 1.877 0.733 0.796 0.833 0.583 CB 1.142 12 residues pruned to eliminate duplicates S: 19 27.276 1.997 0.402 0.913 1.000 0.778 CA 1.626 20 residues pruned to eliminate duplicates T: 21 26.815 1.990 0.586 0.899 0.950 0.750 CB 1.428 21 residues pruned to eliminate duplicates U: 13 15.156 1.831 0.344 0.848 1.000 0.750 CB 1.319 7 residues pruned to eliminate duplicates V: 13 18.600 1.867 0.381 0.875 1.000 0.750 CB 1.515 12 residues pruned to eliminate duplicates W: 23 23.441 1.907 0.470 0.894 0.909 0.636 CB 1.407 23 residues pruned to eliminate duplicates X: 20 26.873 1.978 0.430 0.945 1.000 0.895 CA 1.508 14 residues pruned to eliminate duplicates Y: 14 18.887 1.879 0.517 0.888 0.923 0.615 CA 1.435 15 residues pruned to eliminate duplicates Z: 14 29.090 2.049 1.084 0.882 1.000 0.692 CB 1.367 15 residues pruned to eliminate duplicates Z: 22 11.915 1.855 0.418 0.482 0.810 0.429 CB 1.243 22 residues pruned to eliminate duplicates Z: 20 29.203 2.024 0.402 0.917 1.000 1.000 CB 1.666 20 residues pruned to eliminate duplicates Z: 12 22.712 2.021 0.702 0.926 1.000 1.000 CB 1.396 12 residues pruned to eliminate duplicates Z: 18 30.370 2.070 0.675 0.867 0.882 0.706 CB 1.761 18 residues pruned to eliminate duplicates Z: 20 28.762 2.011 0.482 0.892 1.000 0.684 CB 1.591 21 residues pruned to eliminate duplicates Z: 19 19.726 1.989 0.281 0.821 0.889 0.667 CB 1.554 19 residues pruned to eliminate duplicates Z: 22 25.868 1.921 0.431 0.857 1.000 0.762 CB 1.513 22 residues pruned to eliminate duplicates Z: 11 12.859 1.873 0.210 0.883 1.000 0.800 CB 1.298 Z: 19 17.609 1.814 0.394 0.900 1.000 0.778 CB 1.173 18 residues pruned to eliminate duplicates Z: 6 7.604 1.895 0.288 0.848 1.000 0.800 CB 1.033 Z: 18 28.272 2.102 0.725 0.887 0.824 0.529 CB 1.656 18 residues pruned to eliminate duplicates Z: 13 21.936 1.965 0.747 0.913 0.917 0.833 CB 1.424 13 residues pruned to eliminate duplicates Z: 9 12.109 1.635 0.679 0.835 1.000 0.875 CB 1.169 9 residues pruned to eliminate duplicates Z: 9 10.619 1.827 0.369 0.786 0.875 0.750 CA 1.334 9 residues pruned to eliminate duplicates Z: 7 6.316 1.635 0.235 0.751 0.833 0.500 N 1.224 Z: 14 17.790 1.893 0.572 0.853 0.923 0.615 CB 1.328 14 residues pruned to eliminate duplicates Z: 19 27.930 2.024 0.479 0.893 0.944 0.722 CB 1.671 19 residues pruned to eliminate duplicates Z: 17 19.123 2.080 0.430 0.848 0.938 0.625 CA 1.272 17 residues pruned to eliminate duplicates Z: 21 22.006 1.917 0.620 0.872 0.850 0.600 CA 1.359 19 residues pruned to eliminate duplicates Z: 6 6.611 1.834 0.247 0.747 0.800 0.600 CA 1.296 6 residues pruned to eliminate duplicates Z: 12 12.751 1.692 0.476 0.708 0.909 0.545 CA 1.403 13 residues pruned to eliminate duplicates Z: 26 30.073 1.883 0.809 0.910 0.920 0.560 CB 1.362 23 residues pruned to eliminate duplicates Z: 27 27.216 1.844 0.589 0.912 0.962 0.808 CB 1.342 27 residues pruned to eliminate duplicates Z: 12 12.824 1.814 0.489 0.692 0.909 0.364 CB 1.321 12 residues pruned to eliminate duplicates Z: 28 25.012 1.833 0.416 0.874 0.926 0.815 CA 1.458 27 residues pruned to eliminate duplicates Z: 12 9.238 1.710 0.353 0.858 1.000 0.636 CB 0.886 12 residues pruned to eliminate duplicates Z: 9 13.439 1.796 0.748 0.859 1.000 0.875 CB 1.114 8 residues pruned to eliminate duplicates Z: 21 29.676 1.957 0.665 0.901 1.000 0.850 CB 1.454 20 residues pruned to eliminate duplicates Z: 22 20.777 1.941 0.413 0.875 0.905 0.714 CA 1.328 22 residues pruned to eliminate duplicates Z: 10 12.784 1.784 0.650 0.859 0.889 0.667 N 1.198 10 residues pruned to eliminate duplicates Z: 23 23.048 1.874 0.525 0.837 0.909 0.682 CB 1.415 23 residues pruned to eliminate duplicates Z: 13 16.192 1.757 0.166 0.902 1.000 0.917 O 1.627 13 residues pruned to eliminate duplicates Z: 7 5.020 1.854 0.037 0.818 1.000 1.000 CB 0.809 7 residues pruned to eliminate duplicates Z: 24 22.830 2.014 0.384 0.784 0.957 0.652 CB 1.390 25 residues pruned to eliminate duplicates Z: 14 21.313 1.968 0.566 0.902 0.923 0.923 CA 1.482 14 residues pruned to eliminate duplicates Z: 13 17.695 1.874 0.562 0.833 0.917 0.750 CB 1.428 13 residues pruned to eliminate duplicates Z: 9 12.777 1.640 0.385 0.858 1.000 0.875 CA 1.463 9 residues pruned to eliminate duplicates Z: 13 18.880 1.821 0.581 0.875 1.000 0.833 CB 1.377 13 residues pruned to eliminate duplicates Z: 12 19.036 1.931 0.691 0.906 0.909 0.636 CB 1.375 12 residues pruned to eliminate duplicates Z: 20 31.405 2.029 0.672 0.888 0.947 0.579 CB 1.615 20 residues pruned to eliminate duplicates Z: 12 17.350 1.913 0.755 0.859 0.818 0.727 CB 1.401 12 residues pruned to eliminate duplicates Z: 28 25.433 1.844 0.439 0.861 0.963 0.852 CA 1.407 29 residues pruned to eliminate duplicates Z: 11 14.846 1.711 0.628 0.744 1.000 0.500 CB 1.355 11 residues pruned to eliminate duplicates Z: 23 20.691 1.928 0.521 0.807 0.909 0.636 CB 1.266 23 residues pruned to eliminate duplicates Z: 21 29.008 1.991 0.624 0.876 1.000 0.600 CB 1.458 21 residues pruned to eliminate duplicates Z: 18 22.457 1.951 0.401 0.802 0.882 0.529 CA 1.735 18 residues pruned to eliminate duplicates Z: 15 14.276 1.890 0.409 0.930 1.000 0.571 CB 1.002 6 residues pruned to eliminate duplicates Z: 17 14.614 1.802 0.405 0.915 1.000 0.688 CB 1.020 10 residues pruned to eliminate duplicates Z: 18 12.220 1.768 0.174 0.888 0.941 0.882 CB 1.093 18 residues pruned to eliminate duplicates Z: 20 25.669 2.014 0.513 0.886 1.000 0.842 CB 1.395 20 residues pruned to eliminate duplicates Z: 22 25.803 2.011 0.516 0.823 1.000 0.476 CA 1.396 22 residues pruned to eliminate duplicates Z: 16 20.237 1.959 0.389 0.909 0.933 0.733 CA 1.460 16 residues pruned to eliminate duplicates Z: 9 4.136 1.603 0.197 0.379 0.750 0.500 CB 1.156 Z: 18 23.100 2.033 0.416 0.845 0.882 0.706 CB 1.639 18 residues pruned to eliminate duplicates Z: 12 17.831 1.874 0.778 0.863 1.000 0.545 CB 1.184 12 residues pruned to eliminate duplicates Z: 20 24.528 1.907 0.358 0.937 1.000 0.842 CA 1.513 20 residues pruned to eliminate duplicates Z: 23 30.863 1.942 0.684 0.883 0.955 0.818 CB 1.524 23 residues pruned to eliminate duplicates Z: 21 15.644 1.650 0.419 0.835 0.950 0.600 CB 1.178 21 residues pruned to eliminate duplicates Z: 22 16.507 1.910 0.616 0.715 0.810 0.429 CB 1.187 22 residues pruned to eliminate duplicates Z: 20 27.366 1.960 0.883 0.887 0.947 0.684 CB 1.295 20 residues pruned to eliminate duplicates Z: 22 23.501 1.894 0.675 0.857 1.000 0.619 CB 1.191 22 residues pruned to eliminate duplicates Z: 22 24.962 1.914 0.521 0.907 0.952 0.667 CB 1.397 22 residues pruned to eliminate duplicates Z: 28 21.646 1.934 0.441 0.777 0.815 0.519 CA 1.437 28 residues pruned to eliminate duplicates Z: 9 10.347 1.784 0.620 0.882 0.875 0.750 CB 1.047 11 residues pruned to eliminate duplicates Z: 21 23.849 1.922 0.655 0.834 0.950 0.700 CB 1.323 21 residues pruned to eliminate duplicates Z: 7 7.454 1.720 0.271 0.778 1.000 0.500 CB 1.089 7 residues pruned to eliminate duplicates Z: 22 20.878 1.908 0.552 0.883 0.952 0.762 CB 1.168 22 residues pruned to eliminate duplicates Z: 17 7.579 1.665 0.300 0.488 0.938 0.438 CB 0.945 9 residues pruned to eliminate duplicates Z: 20 20.677 1.916 0.333 0.865 0.895 0.684 CA 1.522 19 residues pruned to eliminate duplicates Z: 28 22.402 1.908 0.476 0.775 0.889 0.593 CB 1.350 28 residues pruned to eliminate duplicates Z: 12 11.368 1.758 0.339 0.700 1.000 0.455 CB 1.213 12 residues pruned to eliminate duplicates Z: 10 10.914 1.615 0.612 0.880 1.000 0.556 CB 1.013 9 residues pruned to eliminate duplicates Z: 6 5.056 1.668 0.393 0.473 0.800 0.600 CB 1.249 5 residues pruned to eliminate duplicates Z: 10 19.709 1.898 0.905 0.871 1.000 0.667 CB 1.325 10 residues pruned to eliminate duplicates Z: 6 4.373 1.721 0.480 0.482 0.600 0.600 CB 1.302 6 residues pruned to eliminate duplicates Z: 23 12.945 1.699 0.488 0.915 1.000 0.818 CB 0.771 18 residues pruned to eliminate duplicates Z: 15 18.394 1.914 0.610 0.874 0.857 0.571 CB 1.355 15 residues pruned to eliminate duplicates Z: 21 19.173 1.703 0.513 0.902 1.000 0.800 CB 1.187 21 residues pruned to eliminate duplicates Z: 20 23.360 1.889 0.426 0.889 1.000 0.789 O 1.432 19 residues pruned to eliminate duplicates Z: 12 15.901 1.997 0.599 0.854 0.818 0.545 CB 1.356 12 residues pruned to eliminate duplicates Z: 21 24.686 1.953 0.520 0.888 1.000 0.700 CB 1.340 21 residues pruned to eliminate duplicates Z: 6 9.738 1.719 0.775 0.851 1.000 0.800 CB 1.056 6 residues pruned to eliminate duplicates Z: 20 28.329 2.016 0.516 0.906 1.000 0.684 CB 1.513 20 residues pruned to eliminate duplicates Z: 17 17.946 1.873 0.681 0.901 0.938 0.688 CB 1.085 17 residues pruned to eliminate duplicates Z: 20 25.174 1.991 0.601 0.886 0.947 0.632 CB 1.379 20 residues pruned to eliminate duplicates Z: 13 14.194 1.828 0.274 0.789 1.000 0.500 N 1.364 13 residues pruned to eliminate duplicates Z: 9 7.427 1.509 0.689 0.769 0.875 0.375 CB 0.928 7 residues pruned to eliminate duplicates Z: 15 19.534 1.876 0.602 0.888 1.000 0.714 CA 1.252 15 residues pruned to eliminate duplicates Z: 9 13.337 1.758 0.597 0.864 0.875 0.625 CA 1.407 9 residues pruned to eliminate duplicates Z: 6 5.581 1.832 0.505 0.792 1.000 0.600 CB 0.701 6 residues pruned to eliminate duplicates Z: 22 20.372 1.846 0.462 0.865 1.000 0.762 CB 1.206 22 residues pruned to eliminate duplicates Z: 11 11.435 1.785 0.540 0.912 1.000 0.900 CB 0.932 11 residues pruned to eliminate duplicates Z: 16 14.690 1.915 0.292 0.744 0.800 0.533 CA 1.540 16 residues pruned to eliminate duplicates Z: 21 22.782 1.957 0.585 0.856 0.850 0.550 CB 1.425 21 residues pruned to eliminate duplicates Z: 21 23.491 2.039 0.464 0.853 0.950 0.700 CA 1.369 21 residues pruned to eliminate duplicates Z: 8 6.164 1.768 1.219 0.831 0.857 0.429 CB 0.520 8 residues pruned to eliminate duplicates Z: 20 21.562 1.955 0.316 0.920 0.947 0.947 CA 1.429 20 residues pruned to eliminate duplicates Z: 21 28.867 2.000 0.753 0.883 0.950 0.800 CB 1.402 21 residues pruned to eliminate duplicates Z: 28 27.404 1.968 0.480 0.797 0.963 0.704 CA 1.451 27 residues pruned to eliminate duplicates Z: 12 12.104 1.857 0.531 0.808 0.818 0.364 CB 1.199 12 residues pruned to eliminate duplicates Z: 6 2.132 1.323 0.282 0.336 0.600 0.400 C 1.121 Z: 27 15.172 1.775 0.545 0.682 0.808 0.538 CB 1.136 27 residues pruned to eliminate duplicates Z: 26 24.765 1.847 0.454 0.879 0.960 0.680 CA 1.393 26 residues pruned to eliminate duplicates Z: 22 15.012 1.805 0.634 0.874 0.905 0.571 CB 0.893 22 residues pruned to eliminate duplicates Z: 13 17.009 1.975 0.731 0.896 0.917 0.417 CB 1.122 13 residues pruned to eliminate duplicates Z: 9 7.990 1.703 0.275 0.674 0.875 0.625 CB 1.267 9 residues pruned to eliminate duplicates Z: 21 12.557 1.584 0.463 0.847 0.850 0.550 CB 1.059 21 residues pruned to eliminate duplicates Z: 7 11.049 1.824 0.756 0.864 0.667 0.667 N 1.548 7 residues pruned to eliminate duplicates Z: 9 12.509 1.818 0.476 0.820 0.875 0.625 CB 1.428 9 residues pruned to eliminate duplicates Z: 21 20.803 1.894 0.539 0.846 0.900 0.600 CA 1.318 21 residues pruned to eliminate duplicates Z: 19 25.245 1.926 0.414 0.907 1.000 0.611 CB 1.554 19 residues pruned to eliminate duplicates Z: 6 3.056 1.305 0.142 0.830 1.000 0.800 CB 0.689 Z: 15 4.301 1.306 0.260 0.431 0.857 0.429 CB 0.875 15 residues pruned to eliminate duplicates Z: 7 7.183 1.589 0.838 0.755 0.833 0.667 CB 0.960 7 residues pruned to eliminate duplicates Z: 18 24.244 1.980 0.430 0.937 1.000 0.824 CA 1.445 18 residues pruned to eliminate duplicates Z: 20 16.669 1.739 0.300 0.904 1.000 0.842 CB 1.205 20 residues pruned to eliminate duplicates Z: 13 13.507 1.829 0.346 0.888 0.917 0.667 CB 1.244 13 residues pruned to eliminate duplicates Z: 22 16.906 1.673 0.280 0.898 1.000 0.762 CB 1.233 22 residues pruned to eliminate duplicates Z: 21 24.799 1.953 0.361 0.899 1.000 0.850 CB 1.490 21 residues pruned to eliminate duplicates Z: 22 17.999 1.834 0.961 0.867 0.905 0.429 CB 0.883 22 residues pruned to eliminate duplicates Z: 10 3.339 1.554 0.718 0.420 0.667 0.444 CB 0.680 10 residues pruned to eliminate duplicates Z: 8 9.257 1.446 0.620 0.834 1.000 0.714 CB 1.119 8 residues pruned to eliminate duplicates Z: 6 7.029 1.618 0.524 0.839 0.800 0.800 O 1.191 6 residues pruned to eliminate duplicates Z: 22 32.260 1.944 0.867 0.848 1.000 0.619 CB 1.439 23 residues pruned to eliminate duplicates Z: 21 29.089 1.868 0.749 0.924 1.000 0.700 CB 1.399 20 residues pruned to eliminate duplicates Z: 28 18.527 1.868 0.402 0.787 0.741 0.407 CA 1.428 28 residues pruned to eliminate duplicates Z: 9 3.308 1.637 0.248 0.539 0.875 0.750 CB 0.630 9 residues pruned to eliminate duplicates Z: 22 25.040 1.887 0.846 0.927 1.000 0.857 CB 1.100 22 residues pruned to eliminate duplicates Z: 11 11.509 1.838 0.599 0.916 0.900 0.800 CB 0.972 11 residues pruned to eliminate duplicates Z: 26 23.786 1.847 0.655 0.891 0.840 0.480 CB 1.333 26 residues pruned to eliminate duplicates Z: 8 4.503 1.543 0.043 0.715 0.714 0.429 CB 1.219 8 residues pruned to eliminate duplicates Z: 17 27.655 2.030 0.643 0.910 0.938 0.500 CB 1.568 17 residues pruned to eliminate duplicates Z: 20 22.380 1.862 0.378 0.911 1.000 0.737 CA 1.418 20 residues pruned to eliminate duplicates Z: 11 13.036 1.669 0.537 0.793 0.900 0.800 N 1.381 11 residues pruned to eliminate duplicates Z: 7 4.209 1.573 0.517 0.404 0.667 0.667 CB 1.194 7 residues pruned to eliminate duplicates Z: 11 10.582 1.577 0.641 0.904 0.900 0.700 CB 1.023 11 residues pruned to eliminate duplicates Z: 8 5.785 1.800 0.311 0.675 0.857 0.429 CB 0.920 8 residues pruned to eliminate duplicates Z: 23 24.013 1.823 0.434 0.891 0.955 0.864 CB 1.475 23 residues pruned to eliminate duplicates Z: 12 13.254 1.690 0.274 0.893 1.000 0.818 O 1.333 12 residues pruned to eliminate duplicates Z: 8 15.724 1.894 0.551 0.844 1.000 1.000 CA 1.505 8 residues pruned to eliminate duplicates Z: 24 30.796 1.886 0.892 0.882 0.913 0.522 CA 1.427 23 residues pruned to eliminate duplicates Z: 18 27.195 1.985 0.846 0.920 1.000 0.941 CB 1.267 18 residues pruned to eliminate duplicates Z: 12 3.995 1.468 0.050 0.388 0.727 0.364 CB 1.209 12 residues pruned to eliminate duplicates Z: 21 23.148 1.940 0.340 0.914 1.000 0.800 CA 1.408 21 residues pruned to eliminate duplicates Z: 23 23.670 1.853 0.654 0.895 0.864 0.591 CB 1.368 23 residues pruned to eliminate duplicates Z: 24 26.551 1.888 0.780 0.837 0.957 0.783 CA 1.288 24 residues pruned to eliminate duplicates Z: 6 3.615 1.571 0.582 0.664 0.800 0.400 CB 0.699 Z: 8 3.652 1.727 -0.087 0.259 1.000 0.571 CB 1.154 Z: 26 20.900 1.927 0.451 0.779 0.920 0.640 CB 1.270 26 residues pruned to eliminate duplicates Z: 14 15.639 1.967 0.197 0.869 1.000 0.692 CA 1.346 14 residues pruned to eliminate duplicates Z: 6 4.331 1.666 0.055 0.451 0.800 0.800 N 1.449 6 residues pruned to eliminate duplicates Z: 21 22.198 1.858 0.727 0.855 0.950 0.700 CB 1.202 21 residues pruned to eliminate duplicates Z: 17 25.803 1.953 0.720 0.873 0.938 0.562 CB 1.492 17 residues pruned to eliminate duplicates Z: 14 13.068 1.704 0.548 0.826 0.846 0.615 CB 1.225 14 residues pruned to eliminate duplicates Z: 28 25.776 1.857 0.372 0.902 1.000 0.889 CA 1.389 28 residues pruned to eliminate duplicates Z: 9 12.858 1.656 0.410 0.888 1.000 0.875 O 1.403 9 residues pruned to eliminate duplicates Z: 16 15.717 1.725 0.557 0.884 1.000 0.867 CB 1.092 16 residues pruned to eliminate duplicates Z: 21 25.247 1.960 0.730 0.896 0.950 0.750 CA 1.255 21 residues pruned to eliminate duplicates Z: 20 23.068 1.990 0.739 0.884 0.895 0.684 CB 1.235 20 residues pruned to eliminate duplicates Z: 23 20.604 1.865 0.456 0.854 0.864 0.636 CA 1.384 23 residues pruned to eliminate duplicates Z: 21 24.541 1.999 0.480 0.884 0.950 0.800 CB 1.411 21 residues pruned to eliminate duplicates Z: 20 25.762 1.961 0.700 0.884 1.000 0.737 CB 1.281 20 residues pruned to eliminate duplicates Z: 23 16.519 1.729 0.397 0.832 0.955 0.773 CB 1.147 23 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 21 25.673 1.919 0.448 0.931 1.000 0.900 CA 1.444 21 residues pruned to eliminate duplicates Z: 19 17.681 1.905 0.308 0.751 0.944 0.611 CA 1.416 19 residues pruned to eliminate duplicates Z: 20 27.870 1.986 0.482 0.909 1.000 0.632 CA 1.541 20 residues pruned to eliminate duplicates Z: 21 27.479 1.936 0.536 0.913 1.000 0.700 CA 1.462 21 residues pruned to eliminate duplicates Z: 21 26.975 1.977 0.430 0.886 1.000 0.600 CB 1.540 21 residues pruned to eliminate duplicates Z: 26 23.689 1.902 0.479 0.709 0.960 0.480 CB 1.451 26 residues pruned to eliminate duplicates Z: 21 26.128 1.964 0.403 0.904 1.000 0.500 CB 1.511 21 residues pruned to eliminate duplicates Z: 19 15.654 1.855 0.321 0.657 0.889 0.556 CA 1.463 19 residues pruned to eliminate duplicates Z: 14 18.075 1.974 0.552 0.838 0.846 0.615 CB 1.445 14 residues pruned to eliminate duplicates Z: 14 18.251 1.992 0.559 0.892 0.846 0.769 CA 1.384 14 residues pruned to eliminate duplicates Z: 14 20.854 1.992 0.533 0.844 0.923 0.769 CB 1.526 14 residues pruned to eliminate duplicates Z: 13 18.866 1.990 0.674 0.882 0.833 0.667 CB 1.419 13 residues pruned to eliminate duplicates Z: 56 30.288 1.931 0.458 0.681 0.873 0.473 CB 1.407 63 residues pruned to eliminate duplicates Z: 16 15.308 1.871 0.512 0.822 0.867 0.733 CB 1.220 16 residues pruned to eliminate duplicates Z: 13 21.609 2.035 0.699 0.861 0.917 0.750 CB 1.446 13 residues pruned to eliminate duplicates Z: 14 20.626 1.975 0.645 0.851 0.923 0.692 CB 1.413 14 residues pruned to eliminate duplicates Z: 16 19.373 1.902 0.530 0.776 0.933 0.533 CB 1.444 16 residues pruned to eliminate duplicates Z: 13 19.700 2.020 0.651 0.876 0.917 0.583 CB 1.352 13 residues pruned to eliminate duplicates Z: 10 9.692 1.622 0.303 0.807 1.000 0.889 CB 1.169 10 residues pruned to eliminate duplicates Z: 11 11.340 1.828 0.141 0.919 1.000 1.000 CB 1.212 11 residues pruned to eliminate duplicates Z: 9 10.008 1.952 0.395 0.649 0.875 0.750 CB 1.293 8 residues pruned to eliminate duplicates Z: 8 10.995 1.922 0.368 0.862 0.857 0.857 CB 1.354 8 residues pruned to eliminate duplicates Z: 9 7.910 1.934 0.212 0.665 1.000 0.875 CB 1.024 9 residues pruned to eliminate duplicates Z: 15 12.192 1.772 0.538 0.563 0.857 0.429 CB 1.313 15 residues pruned to eliminate duplicates Z: 12 11.079 1.766 0.336 0.642 1.000 0.909 CB 1.239 12 residues pruned to eliminate duplicates Z: 12 11.738 1.844 0.432 0.716 1.000 0.818 CB 1.103 12 residues pruned to eliminate duplicates Z: 15 9.879 1.803 0.379 0.628 1.000 0.643 CB 0.941 15 residues pruned to eliminate duplicates Z: 16 12.003 1.744 0.411 0.807 0.933 0.733 CB 1.033 16 residues pruned to eliminate duplicates Z: 16 10.189 1.805 0.591 0.678 0.867 0.600 CB 0.897 16 residues pruned to eliminate duplicates Z: 18 17.801 1.848 0.412 0.884 0.941 0.824 CB 1.270 18 residues pruned to eliminate duplicates Z: 7 13.091 1.858 0.391 0.807 1.000 0.500 O 1.582 7 residues pruned to eliminate duplicates Z: 7 11.367 1.765 0.466 0.779 1.000 0.667 CA 1.402 7 residues pruned to eliminate duplicates Z: 8 10.055 1.757 0.312 0.657 1.000 0.429 CA 1.424 8 residues pruned to eliminate duplicates Z: 11 7.998 1.568 0.329 0.511 0.900 0.400 CB 1.334 11 residues pruned to eliminate duplicates Z: 9 7.262 1.726 0.477 0.626 0.875 0.625 CB 1.022 9 residues pruned to eliminate duplicates Z: 9 9.003 1.691 0.543 0.758 0.875 0.500 CB 1.109 9 residues pruned to eliminate duplicates Z: 20 16.775 1.743 0.590 0.895 1.000 0.632 CB 0.995 20 residues pruned to eliminate duplicates Z: 25 15.162 1.870 0.414 0.574 0.833 0.292 CB 1.308 25 residues pruned to eliminate duplicates Z: 11 5.954 1.657 0.407 0.442 0.700 0.400 CB 1.225 Z: 6 8.963 1.817 0.190 0.805 1.000 0.400 CA 1.420 11 residues pruned to eliminate duplicates Z: 28 26.569 1.949 0.444 0.803 0.963 0.667 CB 1.448 34 residues pruned to eliminate duplicates Z: 20 15.573 1.900 0.498 0.629 0.895 0.368 CB 1.243 20 residues pruned to eliminate duplicates Z: 25 18.557 1.964 0.392 0.614 0.875 0.542 CA 1.421 25 residues pruned to eliminate duplicates Z: 18 12.773 1.814 0.359 0.592 0.882 0.529 CB 1.304 18 residues pruned to eliminate duplicates Z: 15 11.689 1.696 0.454 0.546 0.929 0.571 CB 1.304 15 residues pruned to eliminate duplicates Z: 12 11.021 1.821 0.562 0.529 0.909 0.364 CB 1.249 12 residues pruned to eliminate duplicates Z: 9 7.616 1.905 0.331 0.728 0.750 0.375 CA 1.154 9 residues pruned to eliminate duplicates Z: 33 22.047 1.951 0.551 0.650 0.812 0.469 CB 1.379 33 residues pruned to eliminate duplicates Z: 21 20.418 2.012 0.637 0.727 0.850 0.550 CB 1.330 21 residues pruned to eliminate duplicates Z: 17 17.817 2.040 0.636 0.667 0.875 0.562 CA 1.308 17 residues pruned to eliminate duplicates Z: 22 23.133 2.081 0.655 0.791 0.762 0.571 CB 1.490 22 residues pruned to eliminate duplicates Z: 34 28.274 2.035 0.530 0.700 0.879 0.485 CB 1.499 36 residues pruned to eliminate duplicates Z: 21 23.077 2.000 0.543 0.844 0.950 0.600 CA 1.309 21 residues pruned to eliminate duplicates Z: 42 31.120 1.954 0.585 0.714 0.902 0.512 CB 1.433 42 residues pruned to eliminate duplicates Z: 17 20.604 2.117 0.643 0.799 0.875 0.562 CA 1.303 17 residues pruned to eliminate duplicates Z: 32 24.913 1.931 0.628 0.636 0.935 0.355 CB 1.339 32 residues pruned to eliminate duplicates Z: 19 19.477 1.980 0.665 0.707 0.889 0.444 CA 1.299 19 residues pruned to eliminate duplicates Z: 18 20.556 2.079 0.481 0.717 0.941 0.412 CB 1.414 18 residues pruned to eliminate duplicates Z: 13 7.812 1.873 0.743 0.443 0.750 0.250 CB 0.976 13 residues pruned to eliminate duplicates Z: 33 33.651 2.038 0.699 0.747 0.969 0.375 CB 1.422 33 residues pruned to eliminate duplicates Z: 21 21.472 1.986 0.644 0.816 0.850 0.450 CA 1.314 21 residues pruned to eliminate duplicates Z: 35 27.352 1.992 0.636 0.706 0.824 0.529 CB 1.449 35 residues pruned to eliminate duplicates Z: 42 30.915 1.954 0.658 0.714 0.902 0.512 CB 1.360 42 residues pruned to eliminate duplicates Z: 36 26.608 1.957 0.650 0.719 0.857 0.457 CB 1.334 36 residues pruned to eliminate duplicates Z: 14 14.178 1.880 0.573 0.640 0.846 0.538 N 1.379 14 residues pruned to eliminate duplicates Z: 14 12.728 1.822 0.520 0.635 0.846 0.538 CB 1.326 14 residues pruned to eliminate duplicates Z: 40 22.963 1.991 0.427 0.667 0.821 0.487 CB 1.351 40 residues pruned to eliminate duplicates Z: 12 10.055 1.864 0.253 0.611 0.818 0.455 N 1.428 12 residues pruned to eliminate duplicates Z: 18 13.095 1.839 0.525 0.574 0.882 0.588 CB 1.195 14 residues pruned to eliminate duplicates Z: 11 12.647 1.763 0.587 0.838 0.900 0.700 CB 1.187 11 residues pruned to eliminate duplicates Z: 44 23.060 1.854 0.325 0.653 0.884 0.628 CB 1.405 42 residues pruned to eliminate duplicates Z: 12 13.410 1.850 0.328 0.776 1.000 0.455 CB 1.289 12 residues pruned to eliminate duplicates Z: 33 24.128 2.027 0.567 0.754 0.812 0.500 CB 1.318 33 residues pruned to eliminate duplicates Z: 32 30.397 1.974 0.669 0.738 0.903 0.548 CB 1.482 32 residues pruned to eliminate duplicates Z: 16 11.217 1.862 0.630 0.533 0.667 0.333 CB 1.385 16 residues pruned to eliminate duplicates Z: 21 9.096 1.798 0.251 0.517 0.700 0.400 CB 1.271 30 residues pruned to eliminate duplicates Z: 14 13.120 1.870 0.653 0.670 0.769 0.385 CB 1.308 14 residues pruned to eliminate duplicates Z: 22 10.218 1.793 0.446 0.457 0.762 0.286 CB 1.179 22 residues pruned to eliminate duplicates Z: 37 22.338 1.855 0.399 0.619 0.917 0.556 CB 1.399 37 residues pruned to eliminate duplicates Z: 25 13.040 1.773 0.413 0.523 0.875 0.375 CB 1.188 25 residues pruned to eliminate duplicates Z: 20 12.001 1.829 0.645 0.532 0.737 0.316 CB 1.203 20 residues pruned to eliminate duplicates Z: 26 12.822 1.763 0.637 0.536 0.800 0.360 CB 1.073 26 residues pruned to eliminate duplicates Z: 27 21.426 1.951 0.201 0.760 0.923 0.731 CB 1.543 27 residues pruned to eliminate duplicates Z: 60 32.302 1.969 0.391 0.749 0.864 0.508 CB 1.422 60 residues pruned to eliminate duplicates Z: 18 16.981 1.983 0.144 0.702 1.000 0.824 CB 1.510 18 residues pruned to eliminate duplicates Z: 40 25.841 1.904 0.378 0.708 0.897 0.692 CB 1.455 40 residues pruned to eliminate duplicates Z: 19 19.692 2.018 0.072 0.906 0.889 0.833 O 1.717 19 residues pruned to eliminate duplicates Z: 19 25.856 2.056 0.332 0.840 0.944 0.778 CA 1.758 19 residues pruned to eliminate duplicates Z: 12 19.313 2.202 0.167 0.837 1.000 0.818 CA 1.695 12 residues pruned to eliminate duplicates Z: 38 23.702 1.912 0.274 0.720 0.892 0.568 CB 1.470 38 residues pruned to eliminate duplicates Z: 19 19.037 1.972 0.235 0.797 0.889 0.611 CA 1.597 19 residues pruned to eliminate duplicates Z: 20 20.246 1.999 0.319 0.740 0.895 0.684 CB 1.588 20 residues pruned to eliminate duplicates Z: 18 27.211 2.072 0.577 0.825 0.882 0.471 CB 1.727 18 residues pruned to eliminate duplicates Z: 19 24.913 2.035 0.613 0.790 0.833 0.556 CB 1.664 19 residues pruned to eliminate duplicates Z: 19 26.635 2.071 0.501 0.757 0.889 0.556 CB 1.808 19 residues pruned to eliminate duplicates Z: 21 18.367 1.833 0.495 0.682 0.800 0.550 CB 1.584 21 residues pruned to eliminate duplicates Z: 41 25.971 1.840 0.489 0.654 0.850 0.475 CB 1.527 41 residues pruned to eliminate duplicates Z: 21 24.345 1.977 0.587 0.721 0.850 0.550 CB 1.672 21 residues pruned to eliminate duplicates Z: 17 27.867 2.100 0.446 0.864 0.938 0.688 O 1.796 17 residues pruned to eliminate duplicates Z: 19 21.651 2.019 0.347 0.815 0.889 0.556 CB 1.606 19 residues pruned to eliminate duplicates Z: 18 16.844 1.847 0.653 0.702 0.882 0.353 CB 1.262 18 residues pruned to eliminate duplicates Z: 18 24.347 1.978 0.503 0.775 0.941 0.588 CB 1.655 18 residues pruned to eliminate duplicates Z: 18 21.028 1.991 0.524 0.670 0.824 0.412 CB 1.744 18 residues pruned to eliminate duplicates Z: 23 21.042 1.900 0.410 0.628 0.955 0.682 CB 1.555 23 residues pruned to eliminate duplicates Z: 37 28.445 1.956 0.536 0.730 0.833 0.472 CB 1.539 37 residues pruned to eliminate duplicates Z: 28 29.469 1.851 0.680 0.888 0.926 0.778 CA 1.419 28 residues pruned to eliminate duplicates Z: 21 27.415 2.041 0.552 0.866 0.950 0.750 CA 1.492 21 residues pruned to eliminate duplicates Z: 23 28.120 1.967 0.602 0.851 1.000 0.636 CA 1.408 23 residues pruned to eliminate duplicates Z: 44 34.848 1.971 0.463 0.740 0.953 0.651 CB 1.558 44 residues pruned to eliminate duplicates Z: 19 25.451 2.033 0.494 0.891 0.944 0.667 CA 1.503 19 residues pruned to eliminate duplicates Z: 19 26.103 2.018 0.581 0.867 0.944 0.500 CA 1.494 19 residues pruned to eliminate duplicates Z: 20 29.914 1.972 0.779 0.882 0.947 0.579 CA 1.494 20 residues pruned to eliminate duplicates Z: 19 27.684 2.051 0.772 0.888 0.889 0.667 CB 1.455 19 residues pruned to eliminate duplicates Z: 25 25.821 1.943 0.643 0.776 0.875 0.542 CB 1.479 25 residues pruned to eliminate duplicates Z: 18 32.027 2.021 1.030 0.899 0.882 0.529 CB 1.534 18 residues pruned to eliminate duplicates Z: 25 30.650 1.945 0.810 0.827 0.917 0.583 CB 1.460 25 residues pruned to eliminate duplicates Z: 40 22.618 1.832 0.714 0.602 0.795 0.359 CB 1.316 40 residues pruned to eliminate duplicates Z: 19 26.293 1.828 0.936 0.794 0.944 0.500 CA 1.433 19 residues pruned to eliminate duplicates Z: 21 20.881 1.798 0.818 0.671 0.950 0.550 CB 1.284 21 residues pruned to eliminate duplicates Z: 23 23.597 1.912 0.873 0.844 0.773 0.455 CB 1.352 23 residues pruned to eliminate duplicates Z: 13 20.964 2.011 0.841 0.853 0.917 0.500 CB 1.318 13 residues pruned to eliminate duplicates Z: 18 19.679 1.841 0.761 0.757 0.941 0.471 CB 1.244 18 residues pruned to eliminate duplicates Z: 16 20.700 1.914 0.941 0.818 0.867 0.200 CB 1.259 16 residues pruned to eliminate duplicates Z: 14 19.319 1.902 1.139 0.724 0.923 0.154 CB 1.165 14 residues pruned to eliminate duplicates Z: 19 25.433 1.839 0.807 0.868 0.944 0.611 CB 1.397 19 residues pruned to eliminate duplicates Z: 23 21.484 1.767 0.998 0.711 0.955 0.545 CB 1.122 23 residues pruned to eliminate duplicates Z: 26 21.881 1.774 0.774 0.698 0.800 0.280 CB 1.452 26 residues pruned to eliminate duplicates Z: 20 20.124 1.713 0.962 0.824 0.947 0.421 CB 1.095 20 residues pruned to eliminate duplicates Z: 6 6.207 1.530 0.716 0.642 0.800 0.600 CB 1.157 7 residues pruned to eliminate duplicates Z: 27 24.164 1.860 0.620 0.888 0.808 0.346 CB 1.403 27 residues pruned to eliminate duplicates Z: 26 26.775 1.883 0.815 0.783 0.880 0.520 CB 1.388 26 residues pruned to eliminate duplicates Z: 7 4.548 1.666 0.410 0.365 0.667 0.667 CB 1.370 7 residues pruned to eliminate duplicates Z: 22 24.436 1.994 0.616 0.804 0.857 0.667 CB 1.481 22 residues pruned to eliminate duplicates Z: 24 22.810 1.939 0.503 0.656 1.000 0.609 CB 1.412 24 residues pruned to eliminate duplicates Z: 24 23.193 1.989 0.466 0.686 0.957 0.565 CB 1.462 24 residues pruned to eliminate duplicates Z: 23 21.548 1.942 0.630 0.764 0.773 0.500 CB 1.486 23 residues pruned to eliminate duplicates Z: 22 24.018 1.962 0.595 0.809 0.905 0.619 CB 1.414 22 residues pruned to eliminate duplicates Z: 25 24.276 1.953 0.494 0.714 0.958 0.667 CB 1.459 25 residues pruned to eliminate duplicates Z: 23 25.207 1.933 0.503 0.838 0.955 0.818 CB 1.449 23 residues pruned to eliminate duplicates Z: 20 28.753 2.045 0.405 0.911 1.000 0.947 CA 1.627 20 residues pruned to eliminate duplicates Z: 22 32.045 1.952 0.605 0.897 1.000 0.714 CB 1.598 22 residues pruned to eliminate duplicates Z: 17 21.677 2.064 0.658 0.639 0.938 0.625 CB 1.483 17 residues pruned to eliminate duplicates Z: 20 28.067 2.022 0.572 0.747 1.000 0.632 CB 1.624 20 residues pruned to eliminate duplicates Z: 21 31.474 1.995 0.597 0.887 1.000 0.800 CA 1.592 21 residues pruned to eliminate duplicates Z: 20 28.358 2.025 0.649 0.877 0.895 0.842 CB 1.581 20 residues pruned to eliminate duplicates Z: 14 25.152 2.167 0.462 0.878 1.000 0.769 CB 1.598 14 residues pruned to eliminate duplicates Z: 21 26.922 1.971 0.494 0.853 0.950 0.700 CB 1.591 21 residues pruned to eliminate duplicates Z: 26 23.016 1.995 0.341 0.712 1.000 0.560 CB 1.419 26 residues pruned to eliminate duplicates Z: 26 24.703 2.006 0.523 0.778 0.960 0.680 CB 1.318 26 residues pruned to eliminate duplicates Z: 30 26.520 1.941 0.681 0.758 0.931 0.586 CB 1.289 29 residues pruned to eliminate duplicates Z: 21 31.964 2.040 0.671 0.904 1.000 0.600 CB 1.494 22 residues pruned to eliminate duplicates Z: 24 25.350 1.992 0.585 0.778 0.957 0.609 CB 1.370 24 residues pruned to eliminate duplicates Z: 9 4.939 1.731 0.785 0.440 0.625 0.375 CB 0.961 Z: 24 26.120 1.962 0.572 0.851 1.000 0.739 CB 1.307 24 residues pruned to eliminate duplicates Z: 13 8.179 1.773 0.475 0.455 1.000 0.250 CB 0.946 13 residues pruned to eliminate duplicates Z: 9 8.582 1.605 0.566 0.761 1.000 0.625 CB 0.958 9 residues pruned to eliminate duplicates Z: 20 9.805 1.639 0.762 0.408 0.895 0.316 CB 0.958 20 residues pruned to eliminate duplicates Z: 12 8.279 1.693 0.439 0.503 1.000 0.727 CB 1.021 12 residues pruned to eliminate duplicates Z: 29 28.430 1.964 0.534 0.796 1.000 0.679 CB 1.376 30 residues pruned to eliminate duplicates Z: 19 21.352 2.012 0.560 0.872 0.889 0.778 CB 1.315 19 residues pruned to eliminate duplicates Z: 38 30.912 1.959 0.753 0.745 0.973 0.676 CB 1.221 41 residues pruned to eliminate duplicates Z: 18 21.550 2.014 0.775 0.860 0.882 0.706 CB 1.218 18 residues pruned to eliminate duplicates Z: 22 22.277 2.016 0.704 0.729 0.905 0.524 CB 1.273 22 residues pruned to eliminate duplicates Z: 9 4.886 1.847 0.487 0.755 0.625 0.250 CB 0.802 9 residues pruned to eliminate duplicates Z: 37 25.428 1.956 0.514 0.640 0.972 0.694 CB 1.291 37 residues pruned to eliminate duplicates Z: 28 31.137 2.027 0.744 0.799 0.963 0.444 CB 1.355 28 residues pruned to eliminate duplicates Z: 21 20.059 1.953 0.807 0.746 0.850 0.500 CB 1.200 21 residues pruned to eliminate duplicates Z: 27 30.329 2.050 0.837 0.771 0.923 0.808 CB 1.346 27 residues pruned to eliminate duplicates Z: 16 20.985 1.972 0.793 0.713 0.933 0.533 CA 1.353 16 residues pruned to eliminate duplicates Z: 32 28.071 1.960 0.816 0.681 0.903 0.548 CB 1.328 32 residues pruned to eliminate duplicates Z: 25 30.816 1.998 0.855 0.756 0.958 0.583 CB 1.410 25 residues pruned to eliminate duplicates Z: 29 26.531 1.944 0.795 0.733 0.893 0.607 CB 1.306 29 residues pruned to eliminate duplicates Z: 28 29.989 1.967 0.741 0.778 0.963 0.630 CB 1.370 28 residues pruned to eliminate duplicates Z: 35 23.968 1.932 0.670 0.620 0.882 0.471 CB 1.288 35 residues pruned to eliminate duplicates Z: 24 27.267 1.913 0.839 0.718 1.000 0.565 CB 1.326 24 residues pruned to eliminate duplicates Z: 30 26.967 1.988 0.639 0.717 0.931 0.552 CB 1.356 30 residues pruned to eliminate duplicates Z: 27 30.930 2.044 0.840 0.760 0.962 0.500 CB 1.331 27 residues pruned to eliminate duplicates Z: 33 22.407 1.960 0.587 0.623 0.844 0.531 CB 1.344 33 residues pruned to eliminate duplicates Z: 30 27.871 1.980 0.769 0.712 0.931 0.517 CB 1.310 30 residues pruned to eliminate duplicates Z: 27 31.628 2.007 0.848 0.783 0.962 0.538 CB 1.356 27 residues pruned to eliminate duplicates Z: 28 33.778 2.029 0.894 0.791 0.963 0.630 CB 1.361 37 residues pruned to eliminate duplicates Z: 7 14.394 2.020 0.471 0.842 1.000 0.833 CA 1.473 7 residues pruned to eliminate duplicates Z: 40 34.636 1.987 0.779 0.755 0.974 0.641 CB 1.283 40 residues pruned to eliminate duplicates Z: 11 9.874 1.887 0.366 0.571 0.800 0.400 CB 1.414 11 residues pruned to eliminate duplicates Z: 37 32.576 1.996 0.794 0.720 0.972 0.583 CB 1.278 37 residues pruned to eliminate duplicates Z: 46 28.649 1.917 0.677 0.635 0.956 0.533 CB 1.225 46 residues pruned to eliminate duplicates Z: 34 31.936 2.013 0.658 0.704 1.000 0.758 CB 1.383 34 residues pruned to eliminate duplicates Z: 11 11.541 1.939 0.285 0.704 0.900 0.700 CB 1.352 11 residues pruned to eliminate duplicates Z: 11 10.363 1.896 0.473 0.825 0.800 0.800 CB 1.107 11 residues pruned to eliminate duplicates Z: 35 30.197 1.979 0.784 0.718 0.912 0.588 CB 1.320 35 residues pruned to eliminate duplicates Z: 26 10.059 1.766 0.325 0.461 0.800 0.600 CB 1.119 34 residues pruned to eliminate duplicates Z: 12 10.896 1.829 0.681 0.823 0.909 0.636 CB 0.888 12 residues pruned to eliminate duplicates Z: 13 10.035 1.871 0.455 0.661 0.833 0.583 CB 1.100 13 residues pruned to eliminate duplicates Z: 19 14.457 1.858 0.531 0.719 0.889 0.500 CB 1.106 19 residues pruned to eliminate duplicates Z: 15 14.960 1.948 0.687 0.850 0.929 0.429 CB 0.970 14 residues pruned to eliminate duplicates Z: 17 16.428 1.863 0.461 0.917 1.000 0.562 CB 1.065 16 residues pruned to eliminate duplicates Z: 16 17.068 1.908 0.627 0.908 1.000 0.600 CB 1.008 16 residues pruned to eliminate duplicates Z: 6 6.426 1.948 0.384 0.827 0.800 0.800 CB 1.004 6 residues pruned to eliminate duplicates Z: 8 8.074 1.881 0.552 0.751 0.857 0.857 CB 0.975 8 residues pruned to eliminate duplicates Z: 9 7.660 1.835 0.438 0.650 0.875 0.500 CB 1.020 9 residues pruned to eliminate duplicates Z: 9 8.290 1.841 0.534 0.651 0.875 0.625 CB 1.030 9 residues pruned to eliminate duplicates Z: 8 9.051 1.909 0.454 0.710 1.000 0.714 CB 1.018 8 residues pruned to eliminate duplicates Z: 9 6.956 1.744 0.245 0.377 0.875 0.625 N 1.476 Z: 6 2.581 1.317 0.259 0.432 0.800 0.400 N 0.935 6 residues pruned to eliminate duplicates Z: 10 6.883 1.774 0.349 0.310 0.778 0.667 CA 1.521 9 residues pruned to eliminate duplicates 213 residues left after pruning, divided into chains as follows: A: 21 B: 112 C: 21 D: 6 E: 47 F: 6 CC for partial structure against native data = 30.93 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.475, Connect. = 0.699 for dens.mod. cycle 1 = 0.300, Contrast = 0.533, Connect. = 0.718 for dens.mod. cycle 2 = 0.300, Contrast = 0.626, Connect. = 0.754 for dens.mod. cycle 3 = 0.300, Contrast = 0.626, Connect. = 0.756 for dens.mod. cycle 4 = 0.300, Contrast = 0.630, Connect. = 0.759 for dens.mod. cycle 5 = 0.300, Contrast = 0.630, Connect. = 0.760 for dens.mod. cycle 6 = 0.300, Contrast = 0.632, Connect. = 0.762 for dens.mod. cycle 7 = 0.300, Contrast = 0.633, Connect. = 0.763 for dens.mod. cycle 8 = 0.300, Contrast = 0.633, Connect. = 0.763 for dens.mod. cycle 9 = 0.300, Contrast = 0.634, Connect. = 0.765 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1131 peaks > 0.5 sigma used to seed fragment search Space for about 338 unique residues taking solvent into account 271 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 24.542 2.060 0.385 0.895 0.941 0.765 CB 1.589 B: 22 23.327 1.866 0.384 0.850 0.952 0.905 CA 1.533 C: 16 17.062 1.942 0.598 0.766 0.933 0.800 CA 1.201 D: 16 25.870 2.128 0.746 0.864 0.933 0.533 CB 1.412 15 residues pruned to eliminate duplicates E: 18 24.699 2.018 0.685 0.794 0.882 0.588 CB 1.543 18 residues pruned to eliminate duplicates F: 17 24.319 2.095 0.227 0.860 1.000 0.812 O 1.739 17 residues pruned to eliminate duplicates G: 17 26.935 2.100 0.779 0.829 0.812 0.625 CB 1.670 19 residues pruned to eliminate duplicates H: 21 24.215 1.918 0.380 0.878 0.950 0.900 CB 1.563 22 residues pruned to eliminate duplicates I: 20 25.779 1.947 0.497 0.919 1.000 0.842 CA 1.429 J: 20 27.090 1.952 0.934 0.873 1.000 0.579 CB 1.199 K: 18 22.365 1.968 0.371 0.919 1.000 0.882 CA 1.417 L: 19 25.862 1.973 0.909 0.931 1.000 0.444 CB 1.131 19 residues pruned to eliminate duplicates M: 16 27.302 2.117 0.761 0.821 0.933 0.533 CB 1.533 16 residues pruned to eliminate duplicates N: 22 21.896 1.810 0.356 0.824 0.952 0.571 CA 1.544 22 residues pruned to eliminate duplicates O: 18 17.133 1.951 0.306 0.830 0.882 0.588 CB 1.390 18 residues pruned to eliminate duplicates P: 29 20.922 1.817 0.540 0.722 0.893 0.536 CB 1.295 16 residues pruned to eliminate duplicates Q: 25 30.763 1.892 0.696 0.885 0.917 0.667 CB 1.541 18 residues pruned to eliminate duplicates R: 8 10.252 2.016 0.585 0.672 0.714 0.714 CB 1.449 8 residues pruned to eliminate duplicates S: 20 18.699 1.772 0.239 0.841 1.000 0.789 O 1.457 20 residues pruned to eliminate duplicates T: 21 24.527 1.973 0.478 0.859 1.000 0.800 CA 1.384 21 residues pruned to eliminate duplicates U: 9 13.131 1.789 0.660 0.778 1.000 0.875 CA 1.223 9 residues pruned to eliminate duplicates V: 22 27.456 1.914 0.580 0.849 1.000 0.619 CB 1.468 21 residues pruned to eliminate duplicates W: 28 22.770 1.821 0.409 0.799 0.926 0.481 CA 1.420 28 residues pruned to eliminate duplicates X: 16 20.497 2.157 0.203 0.875 0.933 0.667 CB 1.590 16 residues pruned to eliminate duplicates Y: 27 25.927 1.890 0.407 0.891 0.962 0.769 CA 1.429 27 residues pruned to eliminate duplicates Z: 17 15.060 1.847 0.477 0.818 0.812 0.312 CB 1.288 17 residues pruned to eliminate duplicates Z: 13 16.701 1.849 0.324 0.850 1.000 0.750 CB 1.459 Z: 29 30.864 1.989 0.874 0.758 0.929 0.607 CB 1.340 20 residues pruned to eliminate duplicates Z: 7 11.252 1.837 0.536 0.778 1.000 0.833 CB 1.274 Z: 8 10.742 1.964 0.485 0.779 1.000 0.714 CB 1.088 8 residues pruned to eliminate duplicates Z: 16 23.055 1.918 1.026 0.836 1.000 0.733 CB 1.146 16 residues pruned to eliminate duplicates Z: 16 8.758 1.711 0.378 0.700 0.733 0.467 CB 1.089 16 residues pruned to eliminate duplicates Z: 11 19.471 2.069 0.368 0.868 1.000 0.900 O 1.589 11 residues pruned to eliminate duplicates Z: 20 23.999 1.983 0.701 0.838 0.947 0.684 CA 1.287 20 residues pruned to eliminate duplicates Z: 20 20.504 1.759 0.426 0.904 0.947 0.842 CB 1.410 7 residues pruned to eliminate duplicates Z: 19 20.650 2.012 0.719 0.671 0.944 0.722 CA 1.272 19 residues pruned to eliminate duplicates Z: 34 18.267 1.856 0.360 0.535 0.909 0.576 CB 1.339 26 residues pruned to eliminate duplicates Z: 17 15.683 1.903 0.430 0.801 1.000 0.688 CB 1.108 Z: 22 23.803 1.844 0.706 0.809 0.952 0.524 CB 1.324 22 residues pruned to eliminate duplicates Z: 19 22.917 1.870 0.548 0.863 1.000 0.722 CB 1.369 19 residues pruned to eliminate duplicates Z: 19 15.576 1.916 0.532 0.807 0.722 0.556 CB 1.325 19 residues pruned to eliminate duplicates Z: 11 14.351 1.818 0.640 0.854 0.800 0.400 CB 1.404 11 residues pruned to eliminate duplicates Z: 18 23.631 1.978 0.676 0.880 0.941 0.824 CB 1.331 16 residues pruned to eliminate duplicates Z: 19 28.811 1.942 0.714 0.904 0.944 0.667 CB 1.539 19 residues pruned to eliminate duplicates Z: 9 7.817 1.906 0.428 0.859 0.875 0.500 CB 0.854 9 residues pruned to eliminate duplicates Z: 9 16.552 1.898 0.478 0.881 1.000 0.750 N 1.510 9 residues pruned to eliminate duplicates Z: 22 28.032 1.882 0.620 0.909 1.000 0.667 CA 1.424 22 residues pruned to eliminate duplicates Z: 22 17.514 1.819 0.605 0.842 1.000 0.524 CB 0.975 22 residues pruned to eliminate duplicates Z: 27 26.914 1.843 0.388 0.919 1.000 0.923 CA 1.454 25 residues pruned to eliminate duplicates Z: 15 10.675 1.672 0.263 0.841 0.857 0.571 CB 1.176 15 residues pruned to eliminate duplicates Z: 23 21.832 1.783 0.765 0.756 0.909 0.636 CB 1.295 23 residues pruned to eliminate duplicates Z: 22 24.805 1.885 0.534 0.856 0.952 0.619 CB 1.450 22 residues pruned to eliminate duplicates Z: 22 24.886 1.873 0.383 0.883 1.000 0.810 CB 1.517 21 residues pruned to eliminate duplicates Z: 13 13.047 1.823 0.617 0.744 1.000 0.833 CA 1.027 13 residues pruned to eliminate duplicates Z: 19 20.174 2.005 0.471 0.808 0.833 0.611 CA 1.479 20 residues pruned to eliminate duplicates Z: 9 6.425 1.776 0.145 0.837 0.875 0.625 CB 0.954 9 residues pruned to eliminate duplicates Z: 20 19.240 1.913 0.403 0.896 0.842 0.474 CB 1.398 20 residues pruned to eliminate duplicates Z: 15 19.861 1.941 0.975 0.745 0.786 0.571 CB 1.416 15 residues pruned to eliminate duplicates Z: 22 28.286 1.903 0.589 0.904 0.952 0.762 CB 1.527 23 residues pruned to eliminate duplicates Z: 21 16.921 1.703 0.303 0.885 0.900 0.650 CB 1.368 21 residues pruned to eliminate duplicates Z: 25 31.620 1.893 0.727 0.908 1.000 0.542 CB 1.402 26 residues pruned to eliminate duplicates Z: 8 13.805 1.787 0.705 0.872 1.000 0.286 CB 1.249 8 residues pruned to eliminate duplicates Z: 22 21.051 1.914 0.620 0.785 0.857 0.714 CA 1.346 22 residues pruned to eliminate duplicates Z: 9 9.725 1.999 0.402 0.871 0.875 0.375 CB 1.023 9 residues pruned to eliminate duplicates Z: 9 11.397 1.902 0.222 0.896 1.000 0.875 CB 1.243 9 residues pruned to eliminate duplicates Z: 8 9.598 1.659 0.363 0.815 1.000 0.857 CB 1.221 7 residues pruned to eliminate duplicates Z: 8 3.219 1.581 0.549 0.775 0.429 0.429 N 0.909 8 residues pruned to eliminate duplicates Z: 23 20.272 1.932 0.277 0.847 0.955 0.955 CA 1.363 23 residues pruned to eliminate duplicates Z: 21 21.573 1.950 0.383 0.918 0.900 0.600 CA 1.402 21 residues pruned to eliminate duplicates Z: 10 13.836 1.730 0.539 0.854 1.000 0.778 CA 1.280 10 residues pruned to eliminate duplicates Z: 19 19.941 1.940 0.662 0.914 0.778 0.389 CB 1.326 19 residues pruned to eliminate duplicates Z: 19 22.441 1.849 0.506 0.906 0.944 0.778 CB 1.430 19 residues pruned to eliminate duplicates Z: 6 13.835 2.080 0.567 0.743 1.000 0.800 CA 1.527 6 residues pruned to eliminate duplicates Z: 22 27.337 1.876 0.769 0.867 1.000 0.762 CB 1.315 21 residues pruned to eliminate duplicates Z: 21 19.234 1.890 0.384 0.805 1.000 0.650 CA 1.260 21 residues pruned to eliminate duplicates Z: 23 24.981 1.888 0.587 0.863 0.955 0.591 CB 1.366 23 residues pruned to eliminate duplicates Z: 21 22.101 1.888 0.359 0.904 1.000 0.950 CA 1.371 21 residues pruned to eliminate duplicates Z: 9 11.870 1.810 0.504 0.856 1.000 0.500 CB 1.137 9 residues pruned to eliminate duplicates Z: 35 16.851 1.786 0.450 0.600 0.853 0.618 CB 1.189 44 residues pruned to eliminate duplicates Z: 9 7.764 1.703 0.505 0.549 0.875 0.750 CB 1.167 9 residues pruned to eliminate duplicates Z: 27 25.774 1.850 0.362 0.904 1.000 0.808 CA 1.429 27 residues pruned to eliminate duplicates Z: 8 10.504 1.714 0.742 0.823 0.857 0.857 CA 1.173 8 residues pruned to eliminate duplicates Z: 12 13.630 2.011 0.276 0.813 0.818 0.455 CA 1.490 12 residues pruned to eliminate duplicates Z: 6 3.140 1.453 -0.162 0.757 0.800 0.800 O 1.147 6 residues pruned to eliminate duplicates Z: 7 9.307 1.881 0.228 0.853 1.000 0.833 CB 1.215 7 residues pruned to eliminate duplicates Z: 17 18.876 1.837 0.617 0.862 1.000 0.812 CB 1.167 17 residues pruned to eliminate duplicates Z: 20 23.655 1.991 0.505 0.879 1.000 0.789 CA 1.314 20 residues pruned to eliminate duplicates Z: 7 10.262 1.868 0.091 0.880 1.000 1.000 CB 1.490 7 residues pruned to eliminate duplicates Z: 25 23.905 1.868 0.539 0.836 0.875 0.542 CB 1.452 26 residues pruned to eliminate duplicates Z: 26 27.968 1.841 0.741 0.884 0.880 0.560 CA 1.434 26 residues pruned to eliminate duplicates Z: 10 12.209 1.912 0.205 0.893 1.000 0.667 CB 1.267 10 residues pruned to eliminate duplicates Z: 20 20.826 1.928 0.742 0.837 0.737 0.368 CB 1.444 19 residues pruned to eliminate duplicates Z: 13 14.845 1.841 0.484 0.794 0.833 0.500 CB 1.455 13 residues pruned to eliminate duplicates Z: 26 28.284 1.880 0.535 0.897 0.960 0.720 CB 1.462 26 residues pruned to eliminate duplicates Z: 19 18.826 1.884 0.413 0.859 0.944 0.389 CB 1.299 19 residues pruned to eliminate duplicates Z: 17 17.426 1.803 0.797 0.909 0.938 0.688 CB 1.017 17 residues pruned to eliminate duplicates Z: 26 31.588 1.917 0.602 0.914 0.960 0.720 CB 1.515 25 residues pruned to eliminate duplicates Z: 22 25.435 1.912 0.649 0.797 1.000 0.619 CB 1.358 21 residues pruned to eliminate duplicates Z: 10 6.945 1.725 0.591 0.492 0.889 0.667 CB 0.957 Z: 20 27.862 2.029 0.829 0.821 1.000 0.632 CA 1.304 27 residues pruned to eliminate duplicates Z: 20 25.733 1.799 0.828 0.915 0.947 0.368 CB 1.340 20 residues pruned to eliminate duplicates Z: 16 25.775 2.133 0.647 0.855 0.933 0.800 CB 1.498 16 residues pruned to eliminate duplicates Z: 21 26.327 1.910 0.498 0.870 1.000 0.700 CB 1.501 21 residues pruned to eliminate duplicates Z: 20 23.259 1.940 0.270 0.887 1.000 0.842 CB 1.561 20 residues pruned to eliminate duplicates Z: 13 18.931 1.830 0.478 0.889 1.000 0.583 CB 1.454 13 residues pruned to eliminate duplicates Z: 20 25.803 1.961 0.595 0.889 1.000 0.947 CA 1.363 20 residues pruned to eliminate duplicates Z: 10 11.582 1.749 0.521 0.660 0.889 0.444 CB 1.407 10 residues pruned to eliminate duplicates Z: 9 10.787 1.613 0.301 0.871 1.000 0.875 CA 1.326 9 residues pruned to eliminate duplicates Z: 15 17.013 1.855 0.337 0.883 0.929 0.857 CA 1.427 15 residues pruned to eliminate duplicates Z: 21 20.418 1.751 0.385 0.872 0.950 0.650 CB 1.444 21 residues pruned to eliminate duplicates Z: 21 21.201 1.916 0.452 0.842 0.850 0.550 CB 1.494 21 residues pruned to eliminate duplicates Z: 25 23.875 1.806 0.756 0.819 0.833 0.458 CB 1.398 25 residues pruned to eliminate duplicates Z: 7 7.427 1.601 0.518 0.860 0.833 0.667 N 1.101 8 residues pruned to eliminate duplicates Z: 14 11.522 1.925 0.222 0.841 0.769 0.538 CA 1.317 14 residues pruned to eliminate duplicates Z: 16 15.132 1.828 0.396 0.848 0.867 0.600 CB 1.311 16 residues pruned to eliminate duplicates Z: 27 28.790 1.902 0.514 0.885 0.962 0.885 CA 1.472 27 residues pruned to eliminate duplicates Z: 21 23.958 1.901 0.759 0.865 0.950 0.700 CB 1.236 21 residues pruned to eliminate duplicates Z: 12 16.989 1.871 0.533 0.790 0.909 0.455 CB 1.523 12 residues pruned to eliminate duplicates Z: 19 20.435 1.737 0.797 0.910 0.944 0.722 CB 1.159 19 residues pruned to eliminate duplicates Z: 10 4.347 1.767 0.436 0.434 0.556 0.333 CB 1.100 10 residues pruned to eliminate duplicates Z: 22 24.420 1.891 0.694 0.869 1.000 0.762 CB 1.215 22 residues pruned to eliminate duplicates Z: 12 16.316 1.924 0.379 0.851 0.909 0.636 CB 1.509 12 residues pruned to eliminate duplicates Z: 21 22.295 1.865 0.288 0.906 1.000 0.750 CA 1.477 21 residues pruned to eliminate duplicates Z: 20 22.564 2.000 0.406 0.892 0.842 0.579 CB 1.571 20 residues pruned to eliminate duplicates Z: 33 23.007 1.950 0.398 0.653 0.875 0.594 CB 1.478 32 residues pruned to eliminate duplicates Z: 21 17.451 1.892 0.291 0.837 0.950 0.600 CA 1.258 21 residues pruned to eliminate duplicates Z: 14 14.324 1.744 0.708 0.884 0.769 0.538 N 1.253 14 residues pruned to eliminate duplicates Z: 14 12.528 1.627 0.531 0.770 1.000 0.692 CB 1.098 14 residues pruned to eliminate duplicates Z: 14 21.384 2.127 0.634 0.865 0.846 0.615 CB 1.478 14 residues pruned to eliminate duplicates Z: 12 15.176 2.073 0.309 0.844 0.909 0.455 CA 1.380 12 residues pruned to eliminate duplicates Z: 17 18.069 1.762 0.606 0.838 0.938 0.750 CB 1.273 17 residues pruned to eliminate duplicates Z: 7 10.578 1.819 0.412 0.885 1.000 0.833 CB 1.214 7 residues pruned to eliminate duplicates Z: 20 19.106 1.954 0.670 0.837 0.947 0.579 CB 1.060 20 residues pruned to eliminate duplicates Z: 23 23.169 1.848 0.449 0.908 0.955 0.818 CA 1.372 23 residues pruned to eliminate duplicates Z: 14 4.169 1.525 0.421 0.267 0.692 0.385 CB 1.006 14 residues pruned to eliminate duplicates Z: 7 2.878 1.493 0.036 0.633 0.667 0.667 CB 1.005 Z: 11 10.184 1.754 0.522 0.810 0.800 0.500 CB 1.152 11 residues pruned to eliminate duplicates Z: 8 10.366 1.511 0.855 0.767 0.857 0.571 CA 1.287 8 residues pruned to eliminate duplicates Z: 22 12.764 1.710 0.223 0.744 0.857 0.571 CA 1.248 22 residues pruned to eliminate duplicates Z: 13 19.251 1.858 0.552 0.854 1.000 0.667 CB 1.423 13 residues pruned to eliminate duplicates Z: 8 6.589 1.556 0.310 0.787 1.000 0.429 CB 0.950 8 residues pruned to eliminate duplicates Z: 23 27.523 1.876 0.701 0.898 1.000 0.636 CB 1.315 22 residues pruned to eliminate duplicates Z: 6 4.550 1.665 0.232 0.441 0.800 0.600 O 1.319 6 residues pruned to eliminate duplicates Z: 12 9.711 1.777 0.248 0.587 0.909 0.545 CA 1.336 12 residues pruned to eliminate duplicates Z: 20 16.215 1.753 0.490 0.878 0.895 0.789 CB 1.155 20 residues pruned to eliminate duplicates Z: 11 12.359 1.971 0.199 0.796 0.900 0.800 CA 1.418 11 residues pruned to eliminate duplicates Z: 17 15.479 1.719 0.451 0.626 0.938 0.625 N 1.469 17 residues pruned to eliminate duplicates Z: 18 24.581 2.033 0.306 0.890 0.941 0.882 CB 1.716 18 residues pruned to eliminate duplicates Z: 6 2.665 1.191 0.256 0.445 1.000 0.600 CB 0.844 7 1.082 1.293 0.863 0.253 0.667 0.500 N 0.365 ? Z: 13 11.264 1.949 0.150 0.723 0.833 0.667 CB 1.423 13 residues pruned to eliminate duplicates Z: 6 4.429 1.385 0.504 0.463 0.800 0.400 N 1.235 Z: 20 23.632 1.970 0.332 0.897 1.000 0.789 CB 1.480 20 residues pruned to eliminate duplicates Z: 15 14.638 1.874 0.287 0.909 1.000 0.857 CB 1.152 15 residues pruned to eliminate duplicates Z: 9 8.019 2.001 0.237 0.594 0.750 0.500 CA 1.396 9 residues pruned to eliminate duplicates Z: 21 14.239 1.813 0.352 0.728 0.900 0.550 CA 1.175 21 residues pruned to eliminate duplicates Z: 19 20.277 1.974 0.506 0.834 1.000 0.722 CA 1.205 19 residues pruned to eliminate duplicates Z: 8 4.176 1.474 0.465 0.523 1.000 0.857 CB 0.715 Z: 27 27.035 1.871 0.708 0.919 0.808 0.462 CB 1.447 27 residues pruned to eliminate duplicates Z: 11 5.228 1.495 0.199 0.400 0.800 0.500 CB 1.281 Z: 17 18.384 1.922 0.512 0.689 0.875 0.750 CB 1.521 17 residues pruned to eliminate duplicates Z: 21 23.181 1.879 0.617 0.899 1.000 0.850 CB 1.219 21 residues pruned to eliminate duplicates Z: 12 10.179 1.940 0.620 0.698 0.727 0.455 CB 1.121 12 residues pruned to eliminate duplicates Z: 9 2.992 1.349 0.102 0.448 0.875 0.625 C 0.858 Z: 7 2.389 1.295 0.218 0.402 0.833 0.667 N 0.823 Z: 7 7.070 1.766 0.450 0.750 0.833 0.333 CB 1.082 7 residues pruned to eliminate duplicates Z: 21 26.587 1.982 0.690 0.833 0.950 0.650 CA 1.402 21 residues pruned to eliminate duplicates Z: 6 3.505 1.353 -0.140 0.824 1.000 0.600 C 1.017 Z: 21 8.860 1.750 0.130 0.444 0.800 0.300 CB 1.328 16 residues pruned to eliminate duplicates Z: 8 7.728 1.441 0.587 0.597 1.000 0.571 CB 1.165 Z: 14 15.902 1.987 0.316 0.777 1.000 0.769 CA 1.321 14 residues pruned to eliminate duplicates 7 1.818 1.365 -0.115 0.580 0.833 0.333 CB 0.683 ? Z: 25 15.752 1.888 0.446 0.538 0.833 0.500 CB 1.362 25 residues pruned to eliminate duplicates Z: 11 13.370 1.783 0.516 0.875 1.000 0.800 CA 1.138 11 residues pruned to eliminate duplicates Z: 21 23.053 1.981 0.516 0.836 0.950 0.600 CA 1.352 21 residues pruned to eliminate duplicates Z: 19 20.359 1.781 0.525 0.900 1.000 0.944 CB 1.261 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 11.093 1.816 0.485 0.751 0.857 0.857 CB 1.451 8 residues pruned to eliminate duplicates Z: 8 9.564 1.897 0.260 0.609 1.000 0.857 CB 1.364 8 residues pruned to eliminate duplicates Z: 9 10.058 1.991 0.234 0.680 1.000 0.875 CB 1.227 9 residues pruned to eliminate duplicates Z: 15 9.164 1.756 0.374 0.442 0.857 0.714 CB 1.257 15 residues pruned to eliminate duplicates Z: 8 8.775 1.868 0.349 0.627 1.000 0.571 CB 1.169 8 residues pruned to eliminate duplicates Z: 9 12.331 1.842 0.575 0.884 0.750 0.750 N 1.448 9 residues pruned to eliminate duplicates Z: 12 12.723 1.795 0.359 0.833 0.909 0.909 N 1.297 12 residues pruned to eliminate duplicates Z: 14 11.246 1.705 0.348 0.725 0.846 0.615 N 1.309 14 residues pruned to eliminate duplicates Z: 20 20.004 1.654 0.525 0.899 1.000 0.789 CB 1.301 20 residues pruned to eliminate duplicates Z: 14 12.137 1.716 0.358 0.869 0.923 0.692 CB 1.143 14 residues pruned to eliminate duplicates Z: 11 2.541 1.505 0.162 0.333 0.600 0.400 CB 0.920 11 residues pruned to eliminate duplicates Z: 10 8.308 1.634 0.153 0.779 1.000 0.778 CB 1.149 10 residues pruned to eliminate duplicates Z: 9 10.315 1.612 0.495 0.710 1.000 0.750 CA 1.251 9 residues pruned to eliminate duplicates Z: 6 8.674 1.809 0.168 0.846 1.000 1.000 CA 1.364 6 residues pruned to eliminate duplicates Z: 10 7.458 1.535 0.551 0.618 0.778 0.556 CB 1.201 10 residues pruned to eliminate duplicates Z: 9 9.732 1.734 0.466 0.739 1.000 0.500 CB 1.092 9 residues pruned to eliminate duplicates Z: 9 11.103 1.618 0.822 0.593 1.000 0.250 CB 1.218 9 residues pruned to eliminate duplicates Z: 13 7.964 1.594 0.327 0.486 0.833 0.417 N 1.323 13 residues pruned to eliminate duplicates Z: 9 8.291 1.504 0.399 0.705 1.000 0.500 CA 1.156 9 residues pruned to eliminate duplicates Z: 8 8.341 1.984 0.520 0.665 0.714 0.143 CB 1.256 8 residues pruned to eliminate duplicates Z: 7 7.474 2.046 0.118 0.713 0.833 0.500 CB 1.319 7 residues pruned to eliminate duplicates Z: 8 10.269 1.914 0.427 0.617 1.000 0.571 CA 1.273 8 residues pruned to eliminate duplicates Z: 14 20.495 1.971 0.685 0.801 0.923 0.462 CA 1.425 14 residues pruned to eliminate duplicates Z: 15 20.847 2.093 0.525 0.764 0.857 0.357 CA 1.610 15 residues pruned to eliminate duplicates Z: 16 19.735 2.041 0.543 0.760 0.867 0.400 CA 1.482 16 residues pruned to eliminate duplicates Z: 14 17.841 1.976 0.538 0.813 0.846 0.538 CA 1.466 14 residues pruned to eliminate duplicates Z: 11 7.940 2.104 0.102 0.559 0.700 0.400 CA 1.461 11 residues pruned to eliminate duplicates Z: 9 8.911 2.098 0.332 0.593 0.750 0.375 CA 1.375 9 residues pruned to eliminate duplicates Z: 13 8.816 1.956 0.216 0.540 0.750 0.417 CA 1.372 13 residues pruned to eliminate duplicates Z: 14 17.777 2.027 0.301 0.780 0.923 0.615 CA 1.583 14 residues pruned to eliminate duplicates Z: 22 19.891 1.950 0.392 0.763 0.810 0.429 CB 1.563 22 residues pruned to eliminate duplicates Z: 22 16.934 1.876 0.412 0.594 0.857 0.524 CB 1.488 22 residues pruned to eliminate duplicates Z: 30 16.557 1.911 0.383 0.546 0.793 0.552 CB 1.402 30 residues pruned to eliminate duplicates Z: 13 14.327 2.029 0.319 0.790 0.750 0.417 CA 1.596 13 residues pruned to eliminate duplicates Z: 9 6.547 1.813 0.096 0.413 0.875 0.250 CB 1.458 9 residues pruned to eliminate duplicates Z: 18 11.910 1.933 0.145 0.654 0.765 0.353 CB 1.480 18 residues pruned to eliminate duplicates Z: 31 16.609 1.824 0.508 0.523 0.767 0.300 CB 1.406 31 residues pruned to eliminate duplicates Z: 13 7.424 1.600 0.435 0.389 0.833 0.333 CB 1.261 13 residues pruned to eliminate duplicates Z: 21 12.480 1.909 0.442 0.530 0.650 0.400 CB 1.515 21 residues pruned to eliminate duplicates Z: 20 9.415 1.692 0.396 0.351 0.789 0.211 N 1.361 20 residues pruned to eliminate duplicates Z: 35 16.033 1.902 0.276 0.506 0.794 0.324 CA 1.418 35 residues pruned to eliminate duplicates Z: 35 18.869 1.987 0.289 0.570 0.794 0.441 CB 1.487 35 residues pruned to eliminate duplicates Z: 27 12.308 1.746 0.353 0.421 0.846 0.231 CB 1.311 27 residues pruned to eliminate duplicates Z: 45 19.100 1.848 0.394 0.530 0.886 0.409 CB 1.224 45 residues pruned to eliminate duplicates Z: 28 15.166 1.891 0.298 0.443 0.889 0.444 CA 1.419 28 residues pruned to eliminate duplicates Z: 21 20.103 2.066 0.435 0.712 0.900 0.500 CA 1.389 21 residues pruned to eliminate duplicates Z: 37 23.535 1.967 0.442 0.589 0.861 0.611 CB 1.476 37 residues pruned to eliminate duplicates Z: 24 13.698 2.014 0.091 0.540 0.826 0.348 CB 1.513 24 residues pruned to eliminate duplicates Z: 18 15.871 2.024 0.259 0.656 0.941 0.529 CB 1.388 18 residues pruned to eliminate duplicates Z: 31 22.389 1.923 0.590 0.592 0.900 0.467 CB 1.360 31 residues pruned to eliminate duplicates Z: 35 22.151 1.884 0.579 0.610 0.912 0.441 CB 1.262 35 residues pruned to eliminate duplicates Z: 19 13.013 1.974 0.359 0.597 0.889 0.500 CB 1.173 19 residues pruned to eliminate duplicates Z: 39 23.222 1.928 0.467 0.597 0.868 0.553 CB 1.398 39 residues pruned to eliminate duplicates Z: 30 26.969 2.047 0.449 0.742 0.897 0.655 CB 1.516 30 residues pruned to eliminate duplicates Z: 42 29.133 1.945 0.364 0.682 0.976 0.537 CB 1.488 42 residues pruned to eliminate duplicates Z: 21 20.936 1.938 0.455 0.817 0.900 0.600 CA 1.400 21 residues pruned to eliminate duplicates Z: 32 26.437 2.032 0.483 0.689 0.903 0.548 CB 1.468 32 residues pruned to eliminate duplicates Z: 48 28.953 1.914 0.571 0.629 0.851 0.511 CB 1.462 48 residues pruned to eliminate duplicates Z: 52 31.110 1.966 0.543 0.641 0.843 0.569 CB 1.492 59 residues pruned to eliminate duplicates Z: 21 30.531 1.990 0.784 0.876 0.950 0.650 CB 1.471 21 residues pruned to eliminate duplicates Z: 30 27.352 2.035 0.670 0.718 0.828 0.345 CB 1.482 30 residues pruned to eliminate duplicates Z: 31 26.826 2.027 0.637 0.710 0.833 0.533 CB 1.465 31 residues pruned to eliminate duplicates Z: 34 20.282 1.935 0.476 0.532 0.848 0.424 CB 1.411 34 residues pruned to eliminate duplicates Z: 38 28.118 1.982 0.491 0.669 0.919 0.459 CB 1.457 38 residues pruned to eliminate duplicates Z: 14 14.568 1.912 0.657 0.598 0.846 0.462 CB 1.373 14 residues pruned to eliminate duplicates Z: 11 14.099 1.894 0.673 0.656 0.900 0.600 CB 1.352 11 residues pruned to eliminate duplicates Z: 33 24.386 1.933 0.676 0.620 0.844 0.375 CB 1.408 33 residues pruned to eliminate duplicates Z: 11 18.326 1.916 0.873 0.737 0.900 0.400 CB 1.451 11 residues pruned to eliminate duplicates Z: 36 25.881 1.974 0.695 0.650 0.829 0.486 CB 1.373 36 residues pruned to eliminate duplicates Z: 15 15.540 1.927 0.612 0.703 0.857 0.500 CB 1.297 15 residues pruned to eliminate duplicates Z: 31 24.486 1.971 0.631 0.644 0.867 0.433 CB 1.404 31 residues pruned to eliminate duplicates Z: 11 14.849 1.952 0.743 0.706 0.900 0.300 CB 1.272 11 residues pruned to eliminate duplicates Z: 43 22.936 1.916 0.560 0.635 0.881 0.429 CB 1.184 43 residues pruned to eliminate duplicates Z: 15 13.265 1.826 0.501 0.728 1.000 0.643 CB 1.053 15 residues pruned to eliminate duplicates Z: 38 20.690 1.876 0.644 0.545 0.811 0.432 CB 1.301 38 residues pruned to eliminate duplicates Z: 20 11.345 1.812 0.488 0.516 0.895 0.316 CB 1.062 20 residues pruned to eliminate duplicates Z: 12 3.944 1.672 0.128 0.301 0.818 0.455 CB 0.962 Z: 23 26.184 1.932 0.475 0.863 0.955 0.818 CB 1.505 23 residues pruned to eliminate duplicates 7 1.254 1.553 -0.226 0.388 0.833 0.333 CB 0.576 ? Z: 17 8.737 1.852 0.115 0.538 0.875 0.625 CB 1.165 29 residues pruned to eliminate duplicates Z: 15 17.087 2.045 0.039 0.891 0.929 0.857 O 1.665 15 residues pruned to eliminate duplicates Z: 41 25.255 1.910 0.587 0.669 0.800 0.500 CB 1.410 41 residues pruned to eliminate duplicates Z: 23 24.258 1.982 0.442 0.708 0.955 0.773 CB 1.570 23 residues pruned to eliminate duplicates Z: 9 10.818 2.074 0.269 0.669 1.000 0.875 CB 1.243 9 residues pruned to eliminate duplicates Z: 13 16.206 2.094 0.482 0.764 0.833 0.667 CB 1.431 13 residues pruned to eliminate duplicates Z: 13 25.228 2.147 0.566 0.755 1.000 0.583 CA 1.726 13 residues pruned to eliminate duplicates Z: 15 22.053 2.088 0.410 0.721 1.000 0.643 CA 1.640 15 residues pruned to eliminate duplicates Z: 25 20.780 1.819 0.563 0.640 0.875 0.625 CB 1.495 20 residues pruned to eliminate duplicates Z: 19 27.621 1.974 0.520 0.865 1.000 0.611 CB 1.589 19 residues pruned to eliminate duplicates Z: 18 23.257 2.108 0.375 0.752 0.941 0.588 CB 1.652 18 residues pruned to eliminate duplicates Z: 17 20.718 2.110 0.524 0.741 0.812 0.562 CB 1.598 17 residues pruned to eliminate duplicates Z: 14 24.689 2.085 0.950 0.818 0.769 0.462 CB 1.660 14 residues pruned to eliminate duplicates Z: 17 27.124 2.101 0.770 0.827 0.812 0.438 CB 1.691 17 residues pruned to eliminate duplicates Z: 18 16.311 2.063 0.547 0.693 0.647 0.235 CB 1.606 18 residues pruned to eliminate duplicates Z: 40 38.221 2.021 0.533 0.787 0.949 0.692 CB 1.618 45 residues pruned to eliminate duplicates Z: 18 27.578 2.021 0.655 0.779 0.941 0.647 CB 1.660 18 residues pruned to eliminate duplicates Z: 42 34.307 1.986 0.508 0.723 0.878 0.561 CA 1.665 42 residues pruned to eliminate duplicates Z: 44 35.679 1.980 0.508 0.705 0.930 0.581 CA 1.625 44 residues pruned to eliminate duplicates Z: 30 24.353 1.962 0.565 0.629 0.828 0.517 CB 1.576 30 residues pruned to eliminate duplicates Z: 11 12.342 1.941 0.338 0.640 1.000 0.600 CA 1.318 11 residues pruned to eliminate duplicates Z: 22 25.717 2.057 0.457 0.847 0.952 0.810 CA 1.459 22 residues pruned to eliminate duplicates Z: 40 37.023 2.002 0.480 0.792 0.949 0.846 CA 1.632 40 residues pruned to eliminate duplicates Z: 23 17.725 1.879 0.438 0.596 0.909 0.455 CA 1.404 23 residues pruned to eliminate duplicates Z: 26 21.165 1.904 0.380 0.759 0.880 0.600 CA 1.454 26 residues pruned to eliminate duplicates Z: 26 28.479 1.942 0.602 0.780 0.920 0.520 CB 1.555 26 residues pruned to eliminate duplicates Z: 14 16.929 1.909 0.665 0.805 0.769 0.385 CA 1.471 14 residues pruned to eliminate duplicates Z: 21 28.901 2.013 0.678 0.859 0.900 0.450 CA 1.564 21 residues pruned to eliminate duplicates Z: 20 28.222 2.011 0.640 0.913 0.895 0.421 CA 1.553 20 residues pruned to eliminate duplicates Z: 14 19.594 2.025 0.632 0.775 0.923 0.615 CA 1.397 14 residues pruned to eliminate duplicates Z: 13 21.948 2.006 0.738 0.828 0.917 0.667 CA 1.493 13 residues pruned to eliminate duplicates Z: 17 17.695 1.922 0.532 0.782 0.812 0.625 CB 1.442 17 residues pruned to eliminate duplicates Z: 19 19.743 1.903 0.578 0.695 0.944 0.333 CA 1.373 19 residues pruned to eliminate duplicates Z: 18 20.482 1.987 0.674 0.800 0.765 0.588 CA 1.502 18 residues pruned to eliminate duplicates Z: 12 21.135 2.082 0.444 0.901 1.000 0.909 CA 1.513 12 residues pruned to eliminate duplicates Z: 11 22.151 2.072 0.598 0.874 1.000 0.700 CB 1.540 11 residues pruned to eliminate duplicates Z: 17 18.887 1.869 0.708 0.749 0.938 0.500 CB 1.263 17 residues pruned to eliminate duplicates Z: 13 18.994 2.065 0.599 0.845 0.833 0.583 CB 1.482 13 residues pruned to eliminate duplicates Z: 13 20.986 2.054 0.531 0.860 0.917 0.750 CB 1.545 13 residues pruned to eliminate duplicates Z: 26 22.272 1.812 0.744 0.733 0.800 0.400 CB 1.429 26 residues pruned to eliminate duplicates Z: 19 25.477 1.871 0.761 0.861 0.889 0.444 CA 1.507 19 residues pruned to eliminate duplicates Z: 27 33.305 1.909 0.773 0.879 0.923 0.538 CB 1.516 27 residues pruned to eliminate duplicates Z: 20 22.860 1.861 0.659 0.814 0.947 0.526 CB 1.365 19 residues pruned to eliminate duplicates Z: 28 29.429 1.868 0.651 0.914 0.926 0.519 CB 1.403 28 residues pruned to eliminate duplicates Z: 20 20.917 1.756 0.832 0.848 0.842 0.316 CB 1.314 20 residues pruned to eliminate duplicates Z: 25 16.556 1.716 0.699 0.661 0.750 0.500 CB 1.331 25 residues pruned to eliminate duplicates Z: 21 27.546 1.972 0.620 0.858 0.950 0.700 CB 1.494 21 residues pruned to eliminate duplicates Z: 9 5.219 1.428 0.529 0.560 0.750 0.375 CB 1.063 9 residues pruned to eliminate duplicates Z: 20 27.774 1.997 0.533 0.890 1.000 0.737 CB 1.497 20 residues pruned to eliminate duplicates Z: 20 29.365 2.004 0.492 0.902 1.000 0.842 CB 1.607 20 residues pruned to eliminate duplicates Z: 20 30.006 2.004 0.532 0.906 1.000 0.789 CB 1.595 20 residues pruned to eliminate duplicates Z: 21 24.937 1.952 0.586 0.835 0.900 0.750 CB 1.499 21 residues pruned to eliminate duplicates Z: 20 28.967 2.000 0.484 0.898 1.000 0.895 CB 1.602 21 residues pruned to eliminate duplicates Z: 20 26.537 1.982 0.477 0.885 1.000 0.684 CB 1.502 20 residues pruned to eliminate duplicates Z: 23 24.183 1.936 0.414 0.771 1.000 0.864 CB 1.481 23 residues pruned to eliminate duplicates Z: 21 22.999 1.965 0.357 0.837 0.950 0.700 CB 1.519 21 residues pruned to eliminate duplicates Z: 22 21.557 1.948 0.313 0.787 0.905 0.571 CB 1.580 22 residues pruned to eliminate duplicates Z: 21 28.499 1.976 0.660 0.842 0.950 0.750 CB 1.524 21 residues pruned to eliminate duplicates Z: 19 28.024 2.019 0.535 0.891 1.000 0.667 CB 1.532 19 residues pruned to eliminate duplicates Z: 22 22.112 1.994 0.446 0.782 0.905 0.714 CB 1.441 22 residues pruned to eliminate duplicates Z: 31 20.600 1.811 0.513 0.641 0.900 0.567 CB 1.336 31 residues pruned to eliminate duplicates Z: 25 22.118 1.862 0.530 0.704 0.917 0.583 CB 1.437 25 residues pruned to eliminate duplicates Z: 18 17.575 1.979 0.468 0.780 0.882 0.471 CB 1.299 18 residues pruned to eliminate duplicates Z: 22 24.991 1.957 0.475 0.860 0.952 0.619 CB 1.458 22 residues pruned to eliminate duplicates Z: 19 20.763 1.907 0.752 0.645 0.889 0.611 CB 1.439 19 residues pruned to eliminate duplicates Z: 8 4.558 1.608 0.381 0.340 1.000 0.571 N 0.924 8 residues pruned to eliminate duplicates Z: 8 6.338 1.740 0.644 0.478 0.857 0.571 N 0.999 8 residues pruned to eliminate duplicates Z: 8 5.544 1.848 0.707 0.478 0.714 0.286 CB 0.951 8 residues pruned to eliminate duplicates Z: 9 3.065 1.609 0.298 0.369 0.625 0.250 CB 0.955 9 residues pruned to eliminate duplicates Z: 12 12.141 1.741 0.794 0.688 0.909 0.545 CB 1.086 12 residues pruned to eliminate duplicates Z: 42 31.486 1.928 0.601 0.762 0.976 0.512 CB 1.294 42 residues pruned to eliminate duplicates Z: 22 27.372 1.961 0.819 0.759 1.000 0.667 CA 1.331 22 residues pruned to eliminate duplicates Z: 28 30.059 1.992 0.880 0.779 0.963 0.593 CB 1.255 28 residues pruned to eliminate duplicates Z: 22 20.569 2.007 0.837 0.711 0.905 0.619 CB 1.112 22 residues pruned to eliminate duplicates Z: 21 25.065 1.985 0.838 0.759 0.900 0.500 CB 1.355 21 residues pruned to eliminate duplicates Z: 27 27.026 2.026 0.780 0.773 0.923 0.500 CB 1.251 27 residues pruned to eliminate duplicates Z: 28 29.245 2.002 0.834 0.731 0.963 0.519 CB 1.292 28 residues pruned to eliminate duplicates Z: 28 26.845 1.984 0.789 0.769 0.926 0.519 CB 1.239 28 residues pruned to eliminate duplicates Z: 29 26.838 1.993 0.733 0.742 0.929 0.464 CB 1.273 28 residues pruned to eliminate duplicates Z: 21 27.682 1.939 1.062 0.856 0.950 0.450 CB 1.202 20 residues pruned to eliminate duplicates Z: 21 25.872 1.949 0.942 0.880 1.000 0.650 CB 1.108 22 residues pruned to eliminate duplicates Z: 20 30.868 2.042 0.997 0.920 1.000 0.684 CB 1.222 20 residues pruned to eliminate duplicates Z: 21 21.980 2.002 0.910 0.815 0.900 0.650 CB 1.086 21 residues pruned to eliminate duplicates Z: 27 29.673 2.014 0.885 0.745 0.923 0.385 CB 1.335 27 residues pruned to eliminate duplicates Z: 21 28.791 2.028 1.102 0.823 0.950 0.700 CB 1.202 21 residues pruned to eliminate duplicates Z: 19 22.420 1.995 0.748 0.692 1.000 0.833 CA 1.271 19 residues pruned to eliminate duplicates Z: 18 16.128 1.998 0.678 0.538 0.824 0.412 CA 1.365 18 residues pruned to eliminate duplicates Z: 29 29.193 1.984 0.790 0.766 0.964 0.750 CB 1.273 29 residues pruned to eliminate duplicates Z: 19 21.069 2.030 0.681 0.638 0.889 0.611 CA 1.439 19 residues pruned to eliminate duplicates Z: 19 25.202 2.097 0.849 0.656 0.944 0.667 CA 1.403 19 residues pruned to eliminate duplicates Z: 19 20.143 2.005 0.829 0.611 0.889 0.611 CA 1.312 19 residues pruned to eliminate duplicates Z: 30 26.576 1.952 0.861 0.736 0.897 0.621 CB 1.226 30 residues pruned to eliminate duplicates Z: 34 16.957 1.880 0.545 0.502 0.818 0.576 CB 1.240 34 residues pruned to eliminate duplicates Z: 21 22.340 1.946 0.686 0.621 0.950 0.650 CB 1.429 21 residues pruned to eliminate duplicates Z: 20 22.556 2.032 0.739 0.622 0.895 0.684 CB 1.458 20 residues pruned to eliminate duplicates Z: 26 25.179 1.943 0.881 0.607 0.960 0.480 CB 1.297 26 residues pruned to eliminate duplicates Z: 31 24.869 1.955 0.654 0.640 0.933 0.667 CB 1.320 31 residues pruned to eliminate duplicates Z: 41 19.211 1.862 0.671 0.524 0.825 0.525 CB 1.156 41 residues pruned to eliminate duplicates Z: 13 10.363 1.910 0.493 0.594 0.750 0.333 CB 1.278 13 residues pruned to eliminate duplicates Z: 11 11.154 1.940 0.460 0.767 0.800 0.700 CB 1.228 11 residues pruned to eliminate duplicates Z: 11 13.457 1.887 0.788 0.822 0.900 0.600 CB 1.059 11 residues pruned to eliminate duplicates Z: 9 13.523 1.970 0.583 0.753 0.875 0.875 CB 1.398 9 residues pruned to eliminate duplicates Z: 17 17.315 1.852 0.516 0.783 0.938 0.625 CB 1.283 17 residues pruned to eliminate duplicates Z: 9 15.335 2.063 0.565 0.726 1.000 0.750 CB 1.370 9 residues pruned to eliminate duplicates Z: 14 12.755 1.801 0.455 0.589 0.923 0.692 CA 1.343 14 residues pruned to eliminate duplicates Z: 21 9.277 1.829 0.510 0.491 0.700 0.500 CB 1.082 21 residues pruned to eliminate duplicates Z: 17 13.643 1.943 0.280 0.801 0.938 0.500 CB 1.125 17 residues pruned to eliminate duplicates Z: 17 8.360 1.769 0.096 0.585 0.750 0.375 CB 1.325 17 residues pruned to eliminate duplicates Z: 7 9.180 1.893 0.207 0.858 1.000 0.667 CB 1.208 7 residues pruned to eliminate duplicates Z: 13 7.482 1.819 0.150 0.698 0.917 0.417 CB 0.940 13 residues pruned to eliminate duplicates Z: 12 6.833 1.773 0.250 0.634 0.727 0.545 CB 1.127 12 residues pruned to eliminate duplicates Z: 15 16.384 1.990 0.295 0.909 1.000 0.857 CB 1.205 15 residues pruned to eliminate duplicates Z: 12 12.415 1.920 0.329 0.834 0.909 0.455 CB 1.210 12 residues pruned to eliminate duplicates Z: 10 9.644 1.606 0.619 0.744 0.889 0.444 CB 1.117 10 residues pruned to eliminate duplicates Z: 16 6.686 1.537 0.319 0.370 0.867 0.533 CB 1.131 11 residues pruned to eliminate duplicates Z: 6 3.394 1.512 -0.050 0.335 1.000 0.800 N 1.264 6 residues pruned to eliminate duplicates 215 residues left after pruning, divided into chains as follows: A: 8 B: 21 C: 109 D: 22 E: 46 F: 9 CC for partial structure against native data = 30.10 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.452, Connect. = 0.699 for dens.mod. cycle 1 = 0.301, Contrast = 0.509, Connect. = 0.718 for dens.mod. cycle 2 = 0.301, Contrast = 0.619, Connect. = 0.757 for dens.mod. cycle 3 TimeTaking 40.93