null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 19:53:02 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2nyh-1.7-parrot-mrncs/2nyh-1.7-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2nyh-1.7-parrot-mrncs/2nyh-1.7-parrot-mrncs.ins Phases from ./2nyh-1.7-parrot-mrncs/2nyh-1.7-parrot-mrncs.phi Native data from ./2nyh-1.7-parrot-mrncs/2nyh-1.7-parrot-mrncs.hkl Listing output to ./2nyh-1.7-parrot-mrncs/2nyh-1.7-parrot-mrncs.lst Phases output to ./2nyh-1.7-parrot-mrncs/2nyh-1.7-parrot-mrncs.phs Poly-Ala trace output to ./2nyh-1.7-parrot-mrncs/2nyh-1.7-parrot-mrncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: C 2 2 21 Allowed origin shift code: 5 30388 Reflections read from file ./2nyh-1.7-parrot-mrncs/2nyh-1.7-parrot-mrncs.phi 30388 Reflections read from file ./2nyh-1.7-parrot-mrncs/2nyh-1.7-parrot-mrncs.hkl 30388 Unique data, highest resolution = 1.700 Angstroms Anisotropic scaling: intensities multiplied by -0.000039h^2 +0.000105k^2 -0.000054l^2 +0.000000kl +0.000000hl +0.000000hk 389 Reflections with d > 1.900 and 0 in range 1.900 > d > 1.700 added Density sharpening factor set to 1.20 Fourier grid = 128 x 256 x 39 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.675 = 0.300, Contrast = 0.309, Connect. = 0.698 for dens.mod. cycle 1 = 0.300, Contrast = 0.368, Connect. = 0.686 for dens.mod. cycle 2 = 0.300, Contrast = 0.432, Connect. = 0.713 for dens.mod. cycle 3 = 0.300, Contrast = 0.459, Connect. = 0.720 for dens.mod. cycle 4 = 0.300, Contrast = 0.477, Connect. = 0.725 for dens.mod. cycle 5 = 0.300, Contrast = 0.490, Connect. = 0.729 for dens.mod. cycle 6 = 0.300, Contrast = 0.500, Connect. = 0.733 for dens.mod. cycle 7 = 0.300, Contrast = 0.509, Connect. = 0.736 for dens.mod. cycle 8 = 0.300, Contrast = 0.516, Connect. = 0.739 for dens.mod. cycle 9 = 0.300, Contrast = 0.521, Connect. = 0.740 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2318 peaks > 0.5 sigma used to seed fragment search Space for about 305 unique residues taking solvent into account 302 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 6.497 1.671 0.492 0.518 1.000 0.429 CA 0.968 B: 15 9.387 1.768 0.213 0.668 0.929 0.500 CB 1.079 9 residues pruned to eliminate duplicates C: 6 9.371 1.866 0.383 0.837 0.800 0.600 CA 1.519 D: 15 15.267 1.813 0.653 0.638 1.000 0.643 CB 1.197 14 residues pruned to eliminate duplicates E: 9 9.308 1.819 0.437 0.754 1.000 0.750 CB 1.004 9 residues pruned to eliminate duplicates F: 8 13.101 1.808 0.475 0.891 1.000 0.857 CB 1.335 6 residues pruned to eliminate duplicates G: 9 7.468 1.697 0.279 0.710 0.875 0.750 CA 1.149 8 residues pruned to eliminate duplicates H: 6 8.488 1.661 0.326 0.872 1.000 0.800 CB 1.256 I: 16 19.702 1.616 1.007 0.865 0.933 0.600 CB 1.232 J: 8 10.896 1.802 0.334 0.854 1.000 1.000 CB 1.265 8 residues pruned to eliminate duplicates K: 13 10.569 1.672 0.718 0.800 0.917 0.667 CB 0.891 L: 15 10.449 1.716 0.393 0.745 0.929 0.714 CB 1.011 7 residues pruned to eliminate duplicates M: 7 3.456 1.530 0.276 0.356 0.833 0.667 CB 1.013 N: 10 8.461 1.670 0.212 0.778 1.000 0.333 CB 1.090 10 residues pruned to eliminate duplicates O: 14 20.820 1.638 1.109 0.897 0.923 0.846 CB 1.297 14 residues pruned to eliminate duplicates P: 7 3.177 1.776 0.185 0.228 0.667 0.500 CA 1.271 Q: 12 8.520 1.612 0.629 0.811 1.000 0.636 CB 0.747 9 residues pruned to eliminate duplicates R: 6 6.354 1.614 0.606 0.663 0.800 0.800 CB 1.178 S: 9 6.289 1.472 0.494 0.662 1.000 0.375 CB 0.870 9 residues pruned to eliminate duplicates T: 12 10.303 1.787 0.415 0.868 1.000 0.818 CB 0.898 12 residues pruned to eliminate duplicates U: 12 17.109 1.592 0.859 0.869 1.000 0.727 CA 1.273 12 residues pruned to eliminate duplicates V: 16 9.658 1.672 0.455 0.506 1.000 0.600 CB 1.019 W: 8 4.700 1.583 0.403 0.426 0.714 0.429 C 1.209 X: 21 22.279 1.713 0.986 0.704 0.900 0.600 CA 1.351 9 residues pruned to eliminate duplicates Y: 11 11.791 1.719 0.605 0.537 0.900 0.800 CB 1.448 Z: 13 11.570 1.845 0.188 0.826 1.000 0.750 CB 1.149 13 residues pruned to eliminate duplicates Z: 8 6.181 1.638 0.421 0.744 0.714 0.714 CB 1.129 8 residues pruned to eliminate duplicates Z: 9 4.510 1.675 0.196 0.340 0.875 0.500 CA 1.082 Z: 12 11.259 1.669 1.052 0.425 0.818 0.455 CA 1.310 9 residues pruned to eliminate duplicates Z: 15 11.240 1.771 0.495 0.674 0.857 0.643 CB 1.127 7 residues pruned to eliminate duplicates Z: 15 20.292 1.687 1.329 0.813 0.929 0.714 CA 1.132 15 residues pruned to eliminate duplicates Z: 11 15.016 1.720 0.906 0.778 1.000 0.700 CA 1.133 11 residues pruned to eliminate duplicates Z: 11 8.718 1.909 0.342 0.910 1.000 1.000 CB 0.763 11 residues pruned to eliminate duplicates Z: 13 13.383 1.745 0.353 0.854 1.000 0.833 CB 1.209 13 residues pruned to eliminate duplicates Z: 9 9.354 1.743 0.248 0.571 1.000 0.750 CB 1.420 9 residues pruned to eliminate duplicates Z: 8 6.345 1.750 0.162 0.618 0.857 0.571 C 1.230 8 residues pruned to eliminate duplicates Z: 6 3.249 1.537 0.376 0.644 0.800 0.600 CA 0.751 6 residues pruned to eliminate duplicates Z: 6 6.627 1.646 0.466 0.704 1.000 0.600 CA 1.020 Z: 14 13.726 1.655 0.804 0.664 0.846 0.538 CB 1.295 14 residues pruned to eliminate duplicates Z: 18 20.447 1.642 0.716 0.863 1.000 0.765 CB 1.290 27 residues pruned to eliminate duplicates Z: 11 10.588 1.899 0.518 0.814 1.000 0.800 CB 0.884 11 residues pruned to eliminate duplicates Z: 12 7.073 1.612 0.386 0.875 1.000 1.000 CB 0.694 8 residues pruned to eliminate duplicates Z: 9 10.867 1.608 0.710 0.729 1.000 0.750 C 1.136 6 residues pruned to eliminate duplicates Z: 12 9.759 1.651 0.626 0.497 0.909 0.727 CB 1.210 12 residues pruned to eliminate duplicates Z: 6 3.121 1.227 0.663 0.449 1.000 0.800 N 0.721 Z: 7 3.660 1.535 0.099 0.410 1.000 0.500 N 0.973 Z: 12 6.894 1.439 1.028 0.401 0.818 0.545 CA 0.966 12 residues pruned to eliminate duplicates Z: 16 10.865 1.754 0.533 0.503 0.933 0.733 CB 1.114 15 residues pruned to eliminate duplicates Z: 19 11.125 1.654 0.581 0.464 0.889 0.667 CB 1.171 15 residues pruned to eliminate duplicates Z: 16 13.608 1.593 0.356 0.839 1.000 0.800 CB 1.214 16 residues pruned to eliminate duplicates Z: 7 5.420 1.658 0.303 0.798 0.833 0.833 CB 0.947 4 residues pruned to eliminate duplicates Z: 10 11.292 1.723 0.417 0.682 1.000 0.667 CB 1.304 10 residues pruned to eliminate duplicates Z: 7 7.637 1.650 0.904 0.557 1.000 0.500 C 0.939 Z: 13 12.301 1.723 0.576 0.476 0.917 0.667 CA 1.461 16 residues pruned to eliminate duplicates Z: 15 8.800 1.473 0.494 0.796 0.929 0.714 CB 0.888 15 residues pruned to eliminate duplicates Z: 7 4.911 1.414 0.481 0.582 0.833 0.833 O 1.062 8 residues pruned to eliminate duplicates Z: 9 7.488 1.516 0.515 0.792 1.000 0.750 CA 0.892 7 residues pruned to eliminate duplicates Z: 6 6.162 1.520 1.139 0.864 1.000 1.000 CB 0.621 6 residues pruned to eliminate duplicates Z: 10 9.046 1.591 0.549 0.680 1.000 0.778 CB 1.037 10 residues pruned to eliminate duplicates Z: 14 9.955 1.683 0.657 0.607 1.000 0.462 CB 0.894 13 residues pruned to eliminate duplicates Z: 15 11.487 1.774 0.292 0.788 0.929 0.714 CB 1.120 14 residues pruned to eliminate duplicates 6 0.963 1.430 0.151 0.289 0.600 0.400 CA 0.553 ? Z: 6 4.680 1.475 0.493 0.621 1.000 0.800 N 0.848 6 residues pruned to eliminate duplicates Z: 8 8.208 1.838 0.283 0.814 1.000 0.714 CB 1.002 8 residues pruned to eliminate duplicates Z: 18 8.992 1.693 0.328 0.497 0.765 0.588 CB 1.272 17 residues pruned to eliminate duplicates Z: 6 5.730 1.484 0.742 0.741 0.800 0.600 N 0.999 6 residues pruned to eliminate duplicates Z: 14 6.258 1.610 0.340 0.392 0.846 0.538 CB 1.066 7 residues pruned to eliminate duplicates Z: 16 13.978 1.756 0.832 0.840 1.000 0.667 CB 0.837 16 residues pruned to eliminate duplicates Z: 10 6.957 1.608 1.021 0.382 0.889 0.333 CA 0.910 10 residues pruned to eliminate duplicates 7 1.908 1.350 0.157 0.356 1.000 0.500 CB 0.583 ? Z: 6 3.127 1.471 0.482 0.358 0.600 0.200 N 1.246 Z: 12 8.484 1.644 0.656 0.334 0.909 0.636 CA 1.240 12 residues pruned to eliminate duplicates Z: 6 2.982 1.386 0.685 0.583 0.800 0.600 CB 0.660 6 residues pruned to eliminate duplicates Z: 12 6.493 1.536 0.320 0.650 0.909 0.636 CB 0.924 8 residues pruned to eliminate duplicates Z: 7 2.317 1.157 0.233 0.494 0.833 0.667 CA 0.801 Z: 11 11.125 1.597 0.819 0.849 0.900 0.700 CB 0.997 11 residues pruned to eliminate duplicates Z: 14 16.085 1.565 1.108 0.820 1.000 0.692 CA 1.024 14 residues pruned to eliminate duplicates Z: 7 7.779 1.558 0.505 0.873 1.000 0.833 CB 0.987 7 residues pruned to eliminate duplicates Z: 15 11.385 1.786 0.330 0.633 1.000 0.714 CB 1.130 15 residues pruned to eliminate duplicates Z: 9 6.694 1.653 0.260 0.679 0.875 0.625 CB 1.101 8 residues pruned to eliminate duplicates Z: 11 5.853 1.617 0.246 0.465 0.900 0.900 CB 1.058 11 residues pruned to eliminate duplicates Z: 10 2.402 1.312 0.373 0.330 0.778 0.444 CB 0.688 Z: 7 3.307 1.290 1.034 0.464 0.667 0.500 CB 0.801 5 residues pruned to eliminate duplicates Z: 12 14.057 1.866 0.674 0.896 1.000 1.000 CB 0.972 13 residues pruned to eliminate duplicates Z: 13 9.324 1.496 0.624 0.830 0.917 0.833 CB 0.909 13 residues pruned to eliminate duplicates Z: 6 2.085 1.254 0.361 0.644 1.000 0.400 CB 0.478 Z: 6 3.176 1.152 0.641 0.587 1.000 0.600 N 0.691 Z: 11 12.202 1.590 0.730 0.843 0.900 0.600 CB 1.161 11 residues pruned to eliminate duplicates 6 1.874 1.154 0.195 0.327 1.000 0.400 C 0.735 ? Z: 7 4.843 1.790 0.387 0.436 1.000 0.667 CB 0.851 8 residues pruned to eliminate duplicates Z: 15 16.536 1.671 0.724 0.813 0.929 0.571 C 1.259 15 residues pruned to eliminate duplicates Z: 16 11.000 1.603 0.399 0.577 1.000 0.467 CB 1.176 16 residues pruned to eliminate duplicates Z: 9 4.678 1.689 0.294 0.410 0.875 0.500 CB 0.951 9 residues pruned to eliminate duplicates Z: 7 7.603 1.605 0.760 0.744 0.833 0.833 CB 1.060 6 residues pruned to eliminate duplicates 178 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 9 D: 9 E: 12 F: 19 G: 35 H: 9 I: 22 J: 6 K: 35 L: 7 CC for partial structure against native data = 26.43 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.413, Connect. = 0.680 for dens.mod. cycle 1 = 0.300, Contrast = 0.493, Connect. = 0.712 for dens.mod. cycle 2 = 0.300, Contrast = 0.578, Connect. = 0.751 for dens.mod. cycle 3 = 0.300, Contrast = 0.586, Connect. = 0.756 for dens.mod. cycle 4 = 0.300, Contrast = 0.597, Connect. = 0.762 for dens.mod. cycle 5 = 0.300, Contrast = 0.602, Connect. = 0.765 for dens.mod. cycle 6 = 0.300, Contrast = 0.608, Connect. = 0.769 for dens.mod. cycle 7 = 0.300, Contrast = 0.610, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.612, Connect. = 0.774 for dens.mod. cycle 9 = 0.300, Contrast = 0.613, Connect. = 0.776 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1903 peaks > 0.5 sigma used to seed fragment search Space for about 305 unique residues taking solvent into account 333 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 27.061 2.203 0.752 0.793 0.933 0.867 CB 1.500 B: 16 31.181 2.334 0.626 0.764 1.000 0.800 CB 1.679 16 residues pruned to eliminate duplicates C: 14 24.693 2.273 0.398 0.858 0.923 0.692 CA 1.720 D: 21 37.408 2.256 0.694 0.839 1.000 0.750 CA 1.635 E: 16 28.565 2.289 0.549 0.823 1.000 0.867 CB 1.572 16 residues pruned to eliminate duplicates F: 8 16.675 2.181 0.249 0.906 1.000 1.000 CB 1.646 G: 20 38.096 2.318 0.578 0.857 1.000 0.842 CA 1.761 20 residues pruned to eliminate duplicates H: 9 13.579 2.000 0.488 0.791 1.000 0.875 CB 1.250 9 residues pruned to eliminate duplicates I: 42 53.185 2.268 0.864 0.642 0.976 0.610 CB 1.763 21 residues pruned to eliminate duplicates J: 8 10.412 2.075 -0.011 0.892 1.000 1.000 CB 1.377 8 residues pruned to eliminate duplicates K: 21 28.490 2.157 0.285 0.852 1.000 0.850 CB 1.700 14 residues pruned to eliminate duplicates L: 44 46.220 2.274 0.845 0.620 0.930 0.628 CB 1.613 M: 17 23.426 2.152 0.411 0.828 0.938 0.750 CB 1.549 17 residues pruned to eliminate duplicates N: 47 37.864 2.254 0.674 0.563 0.891 0.609 CB 1.562 43 residues pruned to eliminate duplicates O: 21 36.171 2.249 0.617 0.852 1.000 0.800 CA 1.645 21 residues pruned to eliminate duplicates P: 16 22.709 2.109 0.491 0.753 1.000 0.733 CB 1.488 16 residues pruned to eliminate duplicates Q: 21 29.615 2.124 0.417 0.861 0.950 0.750 CB 1.702 22 residues pruned to eliminate duplicates R: 15 21.412 2.117 0.502 0.824 1.000 0.929 CB 1.359 15 residues pruned to eliminate duplicates S: 8 10.587 2.076 0.550 0.621 0.857 0.429 CB 1.294 8 residues pruned to eliminate duplicates T: 17 21.833 2.118 0.163 0.862 1.000 0.812 CA 1.627 17 residues pruned to eliminate duplicates U: 22 34.431 2.181 0.742 0.796 0.905 0.714 CA 1.687 22 residues pruned to eliminate duplicates V: 20 32.570 2.237 0.450 0.870 1.000 0.789 CB 1.682 20 residues pruned to eliminate duplicates W: 23 37.124 2.341 0.883 0.704 0.955 0.682 CB 1.562 16 residues pruned to eliminate duplicates X: 21 38.953 2.134 0.866 0.839 1.000 0.600 CB 1.634 20 residues pruned to eliminate duplicates Y: 42 43.752 2.230 0.683 0.639 0.951 0.634 CA 1.681 42 residues pruned to eliminate duplicates Z: 21 34.293 2.196 0.450 0.844 1.000 0.950 CB 1.792 22 residues pruned to eliminate duplicates Z: 37 36.507 2.115 0.616 0.682 0.944 0.667 CB 1.595 21 residues pruned to eliminate duplicates Z: 17 19.123 2.116 0.448 0.776 1.000 0.562 CB 1.223 17 residues pruned to eliminate duplicates Z: 37 35.387 2.095 0.580 0.677 0.944 0.750 CB 1.603 37 residues pruned to eliminate duplicates Z: 22 31.504 2.100 0.505 0.827 1.000 0.714 CB 1.640 21 residues pruned to eliminate duplicates Z: 53 42.920 2.216 0.703 0.528 0.942 0.577 CB 1.628 53 residues pruned to eliminate duplicates Z: 13 22.536 2.287 0.423 0.779 1.000 0.750 CB 1.563 13 residues pruned to eliminate duplicates Z: 70 49.023 2.191 0.660 0.637 0.928 0.638 CB 1.538 60 residues pruned to eliminate duplicates Z: 20 31.667 2.179 0.633 0.825 0.947 0.789 CB 1.626 20 residues pruned to eliminate duplicates Z: 15 26.650 2.310 0.533 0.837 1.000 0.714 CB 1.504 15 residues pruned to eliminate duplicates Z: 49 40.041 2.189 0.715 0.557 0.896 0.625 CB 1.627 48 residues pruned to eliminate duplicates Z: 22 37.826 2.108 0.814 0.833 0.952 0.810 CB 1.701 22 residues pruned to eliminate duplicates Z: 58 44.087 2.174 0.776 0.572 0.895 0.632 CB 1.577 49 residues pruned to eliminate duplicates Z: 22 36.125 2.114 0.737 0.825 0.952 0.667 CB 1.701 22 residues pruned to eliminate duplicates Z: 21 37.077 2.204 0.620 0.844 1.000 0.700 CB 1.727 21 residues pruned to eliminate duplicates Z: 21 37.684 2.251 0.684 0.864 1.000 0.700 CA 1.629 21 residues pruned to eliminate duplicates Z: 44 52.789 2.221 0.854 0.680 0.953 0.674 CB 1.738 42 residues pruned to eliminate duplicates Z: 48 44.746 2.156 0.753 0.625 0.979 0.532 CB 1.568 48 residues pruned to eliminate duplicates Z: 45 34.420 2.242 0.675 0.589 0.864 0.659 CB 1.470 45 residues pruned to eliminate duplicates Z: 42 43.369 2.246 0.637 0.676 0.927 0.610 CB 1.690 42 residues pruned to eliminate duplicates Z: 9 16.359 2.124 0.800 0.893 0.750 0.750 CA 1.448 9 residues pruned to eliminate duplicates Z: 80 54.067 2.208 0.727 0.615 0.924 0.646 CB 1.549 79 residues pruned to eliminate duplicates Z: 14 18.995 2.010 1.011 0.567 0.923 0.615 CB 1.323 14 residues pruned to eliminate duplicates Z: 58 37.816 2.155 0.615 0.529 0.930 0.737 CB 1.503 58 residues pruned to eliminate duplicates Z: 15 15.636 2.119 0.320 0.819 1.000 0.500 CB 1.133 15 residues pruned to eliminate duplicates Z: 55 40.524 2.203 0.690 0.520 0.944 0.611 CB 1.537 55 residues pruned to eliminate duplicates Z: 20 39.116 2.262 0.774 0.858 0.947 0.526 CA 1.738 20 residues pruned to eliminate duplicates Z: 11 18.796 2.090 0.603 0.827 0.900 0.500 CA 1.486 11 residues pruned to eliminate duplicates Z: 56 39.858 2.176 0.768 0.522 0.891 0.545 CB 1.535 56 residues pruned to eliminate duplicates Z: 13 14.812 1.939 0.811 0.483 0.917 0.583 CB 1.350 13 residues pruned to eliminate duplicates Z: 21 36.499 2.186 0.728 0.859 0.950 0.800 CB 1.673 21 residues pruned to eliminate duplicates Z: 10 19.905 2.106 0.378 0.860 1.000 0.667 CA 1.681 10 residues pruned to eliminate duplicates Z: 16 36.926 2.103 1.011 0.902 1.000 0.533 CB 1.608 16 residues pruned to eliminate duplicates Z: 21 20.661 2.061 0.543 0.725 0.950 0.750 CB 1.249 21 residues pruned to eliminate duplicates Z: 35 46.141 2.222 0.693 0.700 1.000 0.706 CB 1.753 35 residues pruned to eliminate duplicates Z: 21 27.608 2.137 0.384 0.857 0.900 0.850 CB 1.709 21 residues pruned to eliminate duplicates Z: 47 46.470 2.181 0.715 0.639 0.978 0.696 CB 1.644 47 residues pruned to eliminate duplicates Z: 22 36.955 2.108 0.774 0.806 1.000 0.810 CB 1.652 22 residues pruned to eliminate duplicates Z: 8 19.459 2.162 0.569 0.886 1.000 0.571 CB 1.564 8 residues pruned to eliminate duplicates Z: 20 37.842 2.277 0.574 0.861 1.000 0.737 CA 1.780 20 residues pruned to eliminate duplicates Z: 20 35.437 2.294 0.551 0.843 1.000 0.842 CA 1.703 20 residues pruned to eliminate duplicates Z: 21 35.298 2.166 0.606 0.825 1.000 0.800 CB 1.713 21 residues pruned to eliminate duplicates Z: 9 14.674 1.886 0.505 0.859 1.000 0.625 CA 1.345 9 residues pruned to eliminate duplicates Z: 16 14.350 2.102 0.386 0.817 0.867 0.733 CB 1.114 16 residues pruned to eliminate duplicates Z: 54 40.135 2.170 0.606 0.572 0.943 0.604 CB 1.565 54 residues pruned to eliminate duplicates Z: 20 29.749 2.147 0.391 0.807 1.000 0.842 CB 1.749 20 residues pruned to eliminate duplicates Z: 9 12.691 2.021 0.226 0.882 1.000 0.875 CA 1.311 9 residues pruned to eliminate duplicates Z: 20 43.030 2.230 0.820 0.885 1.000 0.632 CB 1.756 20 residues pruned to eliminate duplicates Z: 17 13.077 1.969 0.572 0.400 0.812 0.500 CA 1.445 17 residues pruned to eliminate duplicates Z: 21 38.780 2.253 0.685 0.854 1.000 0.800 CA 1.687 21 residues pruned to eliminate duplicates Z: 15 12.591 2.034 0.596 0.451 0.929 0.500 CB 1.175 Z: 53 43.602 2.201 0.748 0.558 0.923 0.577 CB 1.610 53 residues pruned to eliminate duplicates Z: 14 23.799 2.360 0.494 0.817 0.923 0.846 CB 1.540 14 residues pruned to eliminate duplicates Z: 20 15.765 2.124 0.624 0.530 0.842 0.579 CB 1.209 20 residues pruned to eliminate duplicates Z: 10 25.006 2.178 0.636 0.883 1.000 0.667 CA 1.691 10 residues pruned to eliminate duplicates Z: 26 18.941 2.004 0.597 0.506 0.880 0.480 CB 1.337 26 residues pruned to eliminate duplicates Z: 15 23.307 2.284 0.336 0.858 1.000 0.786 CB 1.504 15 residues pruned to eliminate duplicates Z: 9 17.842 2.034 0.641 0.851 1.000 0.750 CB 1.399 9 residues pruned to eliminate duplicates Z: 20 45.131 2.314 0.925 0.879 1.000 0.842 CA 1.686 20 residues pruned to eliminate duplicates Z: 21 31.031 2.230 0.452 0.847 1.000 0.900 CA 1.592 21 residues pruned to eliminate duplicates Z: 16 21.017 2.224 0.682 0.798 0.933 0.733 CB 1.198 16 residues pruned to eliminate duplicates Z: 22 28.724 2.059 0.476 0.852 0.952 0.857 CB 1.602 22 residues pruned to eliminate duplicates Z: 18 19.589 2.160 0.543 0.704 1.000 0.588 CB 1.183 18 residues pruned to eliminate duplicates Z: 19 42.795 2.275 0.810 0.908 1.000 0.889 CB 1.739 19 residues pruned to eliminate duplicates Z: 20 40.912 2.312 0.938 0.817 0.947 0.579 CA 1.678 20 residues pruned to eliminate duplicates Z: 47 39.827 2.131 0.688 0.621 0.935 0.587 CB 1.559 47 residues pruned to eliminate duplicates Z: 23 29.901 2.266 0.705 0.690 0.955 0.818 CB 1.452 23 residues pruned to eliminate duplicates Z: 21 40.829 2.209 0.738 0.852 1.000 0.900 CB 1.758 21 residues pruned to eliminate duplicates Z: 15 8.642 1.762 0.632 0.242 0.714 0.429 CB 1.516 15 residues pruned to eliminate duplicates Z: 16 23.731 2.228 0.503 0.804 0.933 0.600 CB 1.502 16 residues pruned to eliminate duplicates Z: 9 16.160 2.148 0.242 0.910 1.000 0.875 CB 1.520 8 residues pruned to eliminate duplicates Z: 9 17.267 2.110 0.479 0.875 1.000 0.500 CB 1.422 9 residues pruned to eliminate duplicates Z: 20 39.861 2.219 0.777 0.845 1.000 0.632 CB 1.725 20 residues pruned to eliminate duplicates Z: 17 26.393 2.013 0.665 0.859 1.000 0.812 CB 1.449 17 residues pruned to eliminate duplicates Z: 48 38.555 2.124 0.579 0.640 0.915 0.617 CB 1.608 48 residues pruned to eliminate duplicates Z: 7 7.215 2.012 0.305 0.643 0.667 0.333 N 1.472 7 residues pruned to eliminate duplicates Z: 88 54.957 2.154 0.712 0.584 0.954 0.609 CB 1.546 88 residues pruned to eliminate duplicates Z: 44 45.258 2.189 0.839 0.645 0.930 0.651 CA 1.610 44 residues pruned to eliminate duplicates Z: 56 45.149 2.184 0.709 0.558 0.982 0.564 CB 1.570 56 residues pruned to eliminate duplicates Z: 8 13.995 2.085 0.415 0.872 0.857 0.714 CB 1.525 8 residues pruned to eliminate duplicates Z: 17 23.784 2.238 0.412 0.804 0.938 0.750 CB 1.540 17 residues pruned to eliminate duplicates Z: 8 17.172 2.183 0.288 0.914 1.000 1.000 CB 1.632 8 residues pruned to eliminate duplicates Z: 48 36.755 2.132 0.634 0.580 0.936 0.617 CB 1.522 48 residues pruned to eliminate duplicates Z: 55 39.737 2.204 0.598 0.518 0.926 0.630 CB 1.629 55 residues pruned to eliminate duplicates Z: 8 14.595 2.048 0.542 0.896 1.000 0.714 CA 1.251 8 residues pruned to eliminate duplicates Z: 16 26.069 2.206 0.563 0.845 1.000 0.667 CB 1.451 16 residues pruned to eliminate duplicates Z: 20 21.870 2.199 0.543 0.670 0.947 0.684 CB 1.334 20 residues pruned to eliminate duplicates Z: 20 45.735 2.303 0.971 0.878 0.947 0.684 CB 1.771 20 residues pruned to eliminate duplicates Z: 8 6.113 1.978 0.315 0.380 0.714 0.571 CA 1.412 8 residues pruned to eliminate duplicates Z: 18 20.357 2.130 0.710 0.757 0.941 0.588 CB 1.146 18 residues pruned to eliminate duplicates Z: 22 7.217 1.903 0.231 0.206 0.810 0.429 CB 1.176 22 residues pruned to eliminate duplicates Z: 16 27.498 2.329 0.531 0.817 0.933 0.800 CB 1.620 16 residues pruned to eliminate duplicates Z: 56 44.875 2.182 0.722 0.548 0.982 0.582 CB 1.565 56 residues pruned to eliminate duplicates Z: 57 31.142 2.102 0.680 0.505 0.875 0.589 CB 1.339 57 residues pruned to eliminate duplicates Z: 43 47.081 2.283 0.766 0.659 0.952 0.643 CB 1.632 43 residues pruned to eliminate duplicates Z: 12 6.511 1.768 0.260 0.529 0.818 0.455 CB 1.047 Z: 41 52.586 2.224 0.823 0.664 1.000 0.700 CA 1.762 41 residues pruned to eliminate duplicates Z: 16 32.296 2.236 0.869 0.848 1.000 0.467 CB 1.481 16 residues pruned to eliminate duplicates Z: 9 2.019 1.282 0.037 0.371 0.625 0.375 CB 0.986 Z: 12 10.791 2.123 0.373 0.356 0.909 0.364 CB 1.435 12 residues pruned to eliminate duplicates Z: 12 11.486 1.779 0.740 0.431 0.909 0.364 CA 1.322 12 residues pruned to eliminate duplicates Z: 50 42.535 2.222 0.723 0.537 0.959 0.592 CB 1.596 50 residues pruned to eliminate duplicates Z: 18 20.679 2.102 0.712 0.712 0.941 0.647 CB 1.221 18 residues pruned to eliminate duplicates Z: 38 35.651 2.073 0.680 0.611 0.946 0.622 CA 1.601 38 residues pruned to eliminate duplicates Z: 6 4.814 1.884 0.280 0.420 0.800 0.600 CB 1.213 5 residues pruned to eliminate duplicates Z: 34 21.650 1.952 0.658 0.547 0.758 0.485 CB 1.468 34 residues pruned to eliminate duplicates Z: 10 15.526 2.054 0.561 0.657 1.000 0.889 CA 1.395 10 residues pruned to eliminate duplicates Z: 14 20.196 2.150 0.780 0.853 0.846 0.385 CB 1.278 14 residues pruned to eliminate duplicates Z: 44 41.124 2.259 0.690 0.584 0.930 0.558 CB 1.629 44 residues pruned to eliminate duplicates Z: 21 30.998 2.153 0.810 0.632 0.950 0.650 CB 1.653 21 residues pruned to eliminate duplicates Z: 6 4.689 1.604 0.212 0.460 0.800 0.600 CA 1.404 Z: 54 41.066 2.197 0.645 0.564 0.906 0.623 CB 1.621 54 residues pruned to eliminate duplicates Z: 7 2.166 1.814 -0.173 0.270 0.833 0.333 CB 0.918 Z: 42 40.746 2.284 0.786 0.616 0.902 0.732 CB 1.549 42 residues pruned to eliminate duplicates Z: 18 9.583 2.120 0.057 0.358 0.765 0.706 CB 1.580 18 residues pruned to eliminate duplicates Z: 14 20.171 2.286 0.385 0.793 0.923 0.538 CB 1.480 14 residues pruned to eliminate duplicates Z: 14 9.933 1.970 0.577 0.425 0.692 0.308 CB 1.385 14 residues pruned to eliminate duplicates Z: 18 26.969 1.983 0.899 0.647 1.000 0.706 CB 1.514 18 residues pruned to eliminate duplicates Z: 37 36.979 2.065 0.700 0.681 0.944 0.750 CB 1.575 37 residues pruned to eliminate duplicates Z: 10 16.611 1.950 0.614 0.856 0.889 0.667 CA 1.459 10 residues pruned to eliminate duplicates Z: 15 19.871 2.134 0.427 0.840 1.000 0.857 CB 1.301 15 residues pruned to eliminate duplicates Z: 14 17.445 2.075 0.852 0.553 0.846 0.769 CB 1.413 14 residues pruned to eliminate duplicates Z: 32 44.261 2.319 0.793 0.684 0.968 0.742 CB 1.668 32 residues pruned to eliminate duplicates Z: 17 17.611 2.103 0.696 0.741 0.938 0.500 CB 1.061 17 residues pruned to eliminate duplicates Z: 24 23.984 2.196 0.556 0.671 0.913 0.652 CB 1.369 24 residues pruned to eliminate duplicates Z: 9 11.040 2.004 0.457 0.711 1.000 0.500 CB 1.104 9 residues pruned to eliminate duplicates Z: 34 46.925 2.160 0.924 0.701 0.970 0.576 CA 1.688 34 residues pruned to eliminate duplicates Z: 17 21.414 2.168 0.052 0.887 1.000 1.000 CA 1.693 17 residues pruned to eliminate duplicates Z: 21 28.358 2.073 0.427 0.838 0.950 0.800 CA 1.687 21 residues pruned to eliminate duplicates Z: 35 35.498 2.177 0.702 0.646 0.941 0.706 CB 1.524 72 residues pruned to eliminate duplicates Z: 46 40.621 2.163 0.624 0.617 0.956 0.667 CB 1.615 46 residues pruned to eliminate duplicates Z: 6 5.255 1.923 0.256 0.692 0.800 0.400 CB 1.020 6 residues pruned to eliminate duplicates Z: 39 37.172 2.176 0.770 0.593 0.921 0.684 CB 1.555 39 residues pruned to eliminate duplicates Z: 22 16.770 1.966 0.766 0.439 0.857 0.571 CB 1.310 Z: 10 7.135 1.463 0.625 0.623 0.889 0.667 CB 1.002 10 residues pruned to eliminate duplicates Z: 10 19.054 2.109 0.742 0.645 1.000 0.889 CB 1.511 Z: 16 8.615 1.843 0.528 0.341 0.733 0.533 CA 1.280 16 residues pruned to eliminate duplicates Z: 31 17.573 1.921 0.456 0.558 0.900 0.567 CB 1.204 30 residues pruned to eliminate duplicates Z: 16 20.075 1.891 0.846 0.676 0.933 0.667 CA 1.352 16 residues pruned to eliminate duplicates Z: 17 23.541 2.088 0.766 0.741 1.000 0.562 CB 1.285 17 residues pruned to eliminate duplicates Z: 43 37.685 2.209 0.709 0.607 0.905 0.595 CB 1.538 43 residues pruned to eliminate duplicates Z: 9 2.491 1.534 0.161 0.310 0.625 0.500 CB 0.977 Z: 8 12.794 1.683 0.775 0.841 1.000 1.000 CA 1.207 8 residues pruned to eliminate duplicates Z: 20 47.546 2.158 1.082 0.898 1.000 0.632 CB 1.737 20 residues pruned to eliminate duplicates Z: 8 5.553 2.040 0.265 0.207 0.857 0.857 CB 1.343 Z: 13 8.606 1.773 0.369 0.536 0.917 0.667 CB 1.078 13 residues pruned to eliminate duplicates Z: 32 35.938 2.216 0.553 0.656 0.935 0.677 CB 1.734 32 residues pruned to eliminate duplicates Z: 6 2.433 1.586 0.004 0.607 1.000 0.800 CB 0.618 Z: 13 6.729 1.916 0.556 0.356 0.833 0.583 CB 0.914 13 residues pruned to eliminate duplicates Z: 10 20.320 2.246 0.654 0.746 0.889 0.556 CB 1.646 10 residues pruned to eliminate duplicates Z: 44 34.548 2.083 0.859 0.535 0.860 0.535 CB 1.528 44 residues pruned to eliminate duplicates Z: 46 48.217 2.123 0.842 0.646 0.978 0.600 CA 1.641 46 residues pruned to eliminate duplicates Z: 65 33.740 2.002 0.638 0.492 0.922 0.547 CB 1.407 65 residues pruned to eliminate duplicates Z: 19 19.803 1.907 0.789 0.589 0.889 0.611 CB 1.413 19 residues pruned to eliminate duplicates Z: 12 11.899 1.939 0.722 0.468 0.818 0.364 CA 1.357 13 residues pruned to eliminate duplicates Z: 49 38.863 2.092 0.637 0.628 0.938 0.604 CB 1.548 49 residues pruned to eliminate duplicates Z: 44 29.806 2.086 0.677 0.621 0.907 0.628 CB 1.278 77 residues pruned to eliminate duplicates Z: 13 13.064 2.105 0.670 0.424 0.833 0.583 CB 1.394 Z: 45 38.269 2.252 0.740 0.537 0.909 0.568 CB 1.561 45 residues pruned to eliminate duplicates Z: 21 17.554 1.901 0.708 0.540 0.900 0.600 CB 1.291 21 residues pruned to eliminate duplicates Z: 11 7.303 1.660 0.769 0.381 0.800 0.500 CB 1.115 11 residues pruned to eliminate duplicates Z: 15 26.039 2.076 0.599 0.875 1.000 0.857 CA 1.525 15 residues pruned to eliminate duplicates Z: 49 46.905 2.143 0.832 0.614 0.938 0.688 CB 1.651 49 residues pruned to eliminate duplicates Z: 20 26.555 2.172 0.623 0.685 0.947 0.474 CB 1.540 20 residues pruned to eliminate duplicates Z: 9 9.976 1.664 0.560 0.736 1.000 0.750 CB 1.099 9 residues pruned to eliminate duplicates Z: 15 31.023 2.325 0.778 0.675 1.000 0.786 CB 1.707 15 residues pruned to eliminate duplicates Z: 6 8.365 1.960 0.103 0.802 1.000 0.600 CA 1.329 6 residues pruned to eliminate duplicates Z: 7 8.107 2.064 0.549 0.455 1.000 0.500 CB 1.084 7 residues pruned to eliminate duplicates Z: 7 3.122 1.577 0.249 0.466 1.000 0.500 CB 0.670 Z: 43 51.734 2.269 0.851 0.646 0.952 0.667 CB 1.742 43 residues pruned to eliminate duplicates Z: 15 24.746 2.219 0.778 0.609 1.000 0.714 CB 1.512 15 residues pruned to eliminate duplicates Z: 9 4.137 1.745 0.190 0.230 0.875 0.625 CB 1.103 7 residues pruned to eliminate duplicates Z: 15 23.982 2.173 0.606 0.676 1.000 0.857 CA 1.563 15 residues pruned to eliminate duplicates Z: 6 2.852 1.527 -0.250 0.626 1.000 0.800 C 0.989 Z: 16 13.598 1.865 0.388 0.539 1.000 0.533 CB 1.305 16 residues pruned to eliminate duplicates Z: 6 3.802 1.404 0.658 0.761 1.000 0.600 CB 0.579 Z: 32 47.885 2.176 0.931 0.701 1.000 0.548 CB 1.704 32 residues pruned to eliminate duplicates Z: 28 41.775 2.190 0.646 0.778 0.963 0.815 CA 1.812 28 residues pruned to eliminate duplicates Z: 10 16.980 2.230 0.646 0.613 0.889 0.778 CA 1.559 10 residues pruned to eliminate duplicates Z: 43 38.310 2.245 0.714 0.575 0.905 0.571 CB 1.580 43 residues pruned to eliminate duplicates Z: 18 20.294 2.006 0.739 0.568 0.882 0.647 CB 1.497 18 residues pruned to eliminate duplicates Z: 11 14.067 2.064 0.605 0.443 0.900 0.800 CB 1.583 Z: 20 13.122 1.890 0.609 0.353 0.842 0.421 CB 1.378 20 residues pruned to eliminate duplicates Z: 40 39.682 2.275 0.814 0.592 0.897 0.692 CB 1.571 40 residues pruned to eliminate duplicates Z: 19 14.255 1.767 0.603 0.504 0.944 0.556 CB 1.251 19 residues pruned to eliminate duplicates Z: 39 35.548 2.076 0.778 0.637 0.895 0.526 CB 1.535 39 residues pruned to eliminate duplicates Z: 10 13.790 1.924 0.644 0.809 0.778 0.667 CA 1.427 10 residues pruned to eliminate duplicates Z: 9 4.299 1.640 0.466 0.424 0.750 0.500 CB 0.912 Z: 11 11.384 1.847 0.756 0.585 0.800 0.700 CA 1.279 11 residues pruned to eliminate duplicates Z: 8 4.291 1.600 0.219 0.266 0.857 0.571 CB 1.267 Z: 11 20.470 2.143 0.884 0.622 0.900 0.700 CA 1.588 11 residues pruned to eliminate duplicates Z: 24 15.587 1.887 0.601 0.440 0.826 0.522 CB 1.385 24 residues pruned to eliminate duplicates Z: 12 11.297 2.084 0.541 0.410 0.727 0.455 CA 1.604 20 residues pruned to eliminate duplicates Z: 31 29.154 2.038 0.734 0.577 0.900 0.733 CB 1.554 31 residues pruned to eliminate duplicates Z: 22 14.506 1.961 0.597 0.525 0.857 0.571 CB 1.150 22 residues pruned to eliminate duplicates Z: 6 2.878 1.356 0.084 0.316 1.000 0.400 C 1.074 Using tripeptides from previous cycle as seeds Z: 11 9.365 2.050 0.369 0.670 0.900 0.600 CB 1.002 12 residues pruned to eliminate duplicates Z: 9 15.829 2.053 0.583 0.779 1.000 0.750 CB 1.347 10 residues pruned to eliminate duplicates Z: 10 13.889 1.907 0.478 0.829 1.000 0.889 CB 1.237 10 residues pruned to eliminate duplicates Z: 9 12.701 2.022 0.484 0.667 1.000 0.625 CB 1.282 9 residues pruned to eliminate duplicates Z: 9 15.766 2.124 0.410 0.885 1.000 0.625 CB 1.344 9 residues pruned to eliminate duplicates Z: 8 21.688 2.168 0.746 0.885 1.000 0.714 CA 1.564 8 residues pruned to eliminate duplicates Z: 57 32.851 2.201 0.622 0.468 0.875 0.571 CB 1.452 65 residues pruned to eliminate duplicates Z: 9 2.395 2.052 -0.211 0.080 0.750 0.500 CB 1.202 Z: 7 4.292 1.720 0.533 0.224 0.833 0.500 C 1.102 7 residues pruned to eliminate duplicates Z: 16 15.789 2.177 0.553 0.336 0.933 0.400 CB 1.547 16 residues pruned to eliminate duplicates Z: 48 41.408 2.152 0.620 0.601 0.979 0.553 CB 1.608 48 residues pruned to eliminate duplicates Z: 11 17.010 2.328 0.707 0.391 0.900 0.500 CB 1.688 11 residues pruned to eliminate duplicates Z: 47 41.488 2.161 0.674 0.624 0.935 0.587 CB 1.609 47 residues pruned to eliminate duplicates Z: 32 37.378 2.287 0.607 0.656 0.935 0.581 CB 1.691 32 residues pruned to eliminate duplicates Z: 11 20.602 2.139 1.002 0.559 1.000 0.700 CB 1.437 13 residues pruned to eliminate duplicates Z: 9 16.332 2.084 0.687 0.876 0.875 0.750 CA 1.364 9 residues pruned to eliminate duplicates Z: 20 17.069 2.048 0.713 0.471 0.789 0.579 CB 1.457 20 residues pruned to eliminate duplicates Z: 13 13.983 2.055 0.621 0.515 0.833 0.583 CB 1.432 13 residues pruned to eliminate duplicates Z: 24 16.675 1.996 0.631 0.400 0.826 0.478 CB 1.437 24 residues pruned to eliminate duplicates Z: 45 42.696 2.261 0.764 0.597 0.909 0.682 CB 1.617 45 residues pruned to eliminate duplicates Z: 14 17.987 2.070 0.641 0.565 0.923 0.615 CB 1.493 14 residues pruned to eliminate duplicates Z: 10 7.524 1.754 0.691 0.436 0.667 0.444 CA 1.356 10 residues pruned to eliminate duplicates Z: 8 7.427 1.855 0.687 0.300 0.714 0.571 CB 1.569 8 residues pruned to eliminate duplicates Z: 14 14.803 2.043 0.419 0.596 0.846 0.538 CB 1.527 14 residues pruned to eliminate duplicates Z: 7 6.731 1.953 0.264 0.445 0.833 0.500 CB 1.413 7 residues pruned to eliminate duplicates Z: 33 37.424 2.221 0.564 0.642 0.969 0.719 CB 1.721 33 residues pruned to eliminate duplicates Z: 37 37.438 2.054 0.768 0.639 0.944 0.583 CB 1.596 37 residues pruned to eliminate duplicates Z: 57 35.317 2.122 0.541 0.512 0.929 0.625 CB 1.535 66 residues pruned to eliminate duplicates Z: 29 29.213 2.101 0.560 0.646 0.964 0.714 CB 1.524 29 residues pruned to eliminate duplicates Z: 41 35.492 1.984 0.786 0.615 0.950 0.600 CB 1.495 41 residues pruned to eliminate duplicates Z: 28 33.060 2.106 0.818 0.656 0.963 0.630 CB 1.493 28 residues pruned to eliminate duplicates Z: 28 36.581 2.127 0.713 0.701 0.963 0.667 CB 1.671 28 residues pruned to eliminate duplicates Z: 32 28.548 2.182 0.616 0.557 0.871 0.548 CA 1.580 32 residues pruned to eliminate duplicates Z: 47 33.634 2.072 0.714 0.572 0.870 0.543 CB 1.499 47 residues pruned to eliminate duplicates Z: 38 37.121 2.073 0.694 0.657 0.973 0.730 CB 1.544 38 residues pruned to eliminate duplicates Z: 20 34.709 2.266 0.592 0.789 0.947 0.684 CB 1.807 20 residues pruned to eliminate duplicates Z: 36 35.829 2.096 0.601 0.698 0.943 0.714 CB 1.597 36 residues pruned to eliminate duplicates Z: 54 39.097 2.158 0.614 0.573 0.943 0.623 CB 1.523 54 residues pruned to eliminate duplicates Z: 22 31.489 2.101 0.791 0.707 0.905 0.524 CA 1.672 22 residues pruned to eliminate duplicates Z: 89 52.944 2.227 0.734 0.545 0.920 0.659 CB 1.519 89 residues pruned to eliminate duplicates Z: 39 32.324 2.144 0.631 0.549 0.921 0.605 CB 1.553 39 residues pruned to eliminate duplicates Z: 55 35.970 2.156 0.552 0.547 0.944 0.574 CB 1.480 55 residues pruned to eliminate duplicates Z: 48 50.402 2.221 0.948 0.605 0.957 0.702 CB 1.607 48 residues pruned to eliminate duplicates Z: 42 46.947 2.276 0.885 0.633 0.951 0.683 CB 1.586 42 residues pruned to eliminate duplicates Z: 44 44.491 2.246 0.736 0.609 0.977 0.558 CB 1.606 44 residues pruned to eliminate duplicates Z: 44 40.830 2.245 0.818 0.583 0.907 0.628 CB 1.553 44 residues pruned to eliminate duplicates Z: 42 39.986 2.275 0.775 0.586 0.902 0.634 CB 1.577 42 residues pruned to eliminate duplicates Z: 41 46.863 2.321 0.802 0.627 0.975 0.675 CB 1.612 41 residues pruned to eliminate duplicates Z: 43 41.602 2.283 0.768 0.600 0.929 0.595 CB 1.557 43 residues pruned to eliminate duplicates Z: 57 44.199 2.241 0.741 0.536 0.911 0.607 CB 1.604 57 residues pruned to eliminate duplicates Z: 47 42.006 2.217 0.832 0.578 0.913 0.674 CB 1.549 47 residues pruned to eliminate duplicates Z: 60 42.463 2.194 0.759 0.553 0.881 0.627 CB 1.544 66 residues pruned to eliminate duplicates Z: 44 40.671 2.254 0.804 0.598 0.884 0.651 CB 1.572 44 residues pruned to eliminate duplicates Z: 30 26.840 2.205 0.548 0.575 0.931 0.621 CB 1.460 30 residues pruned to eliminate duplicates Z: 41 44.280 2.280 0.744 0.613 0.975 0.575 CB 1.622 41 residues pruned to eliminate duplicates Z: 42 41.248 2.269 0.734 0.627 0.902 0.659 CB 1.610 42 residues pruned to eliminate duplicates Z: 43 41.700 2.268 0.803 0.583 0.929 0.619 CB 1.566 43 residues pruned to eliminate duplicates Z: 51 32.632 2.199 0.678 0.502 0.840 0.580 CB 1.486 51 residues pruned to eliminate duplicates Z: 49 39.494 2.170 0.780 0.575 0.875 0.688 CB 1.569 49 residues pruned to eliminate duplicates Z: 45 39.713 2.219 0.753 0.550 0.932 0.659 CB 1.573 45 residues pruned to eliminate duplicates Z: 45 42.814 2.277 0.831 0.573 0.909 0.614 CB 1.587 45 residues pruned to eliminate duplicates Z: 59 44.269 2.212 0.785 0.537 0.914 0.569 CB 1.553 59 residues pruned to eliminate duplicates Z: 45 38.090 2.208 0.679 0.593 0.864 0.523 CB 1.641 45 residues pruned to eliminate duplicates Z: 44 42.942 2.227 0.764 0.599 0.907 0.651 CB 1.672 44 residues pruned to eliminate duplicates Z: 44 41.206 2.269 0.675 0.604 0.930 0.512 CB 1.610 44 residues pruned to eliminate duplicates Z: 47 37.824 2.162 0.733 0.563 0.957 0.630 CB 1.463 47 residues pruned to eliminate duplicates Z: 45 38.015 2.223 0.632 0.605 0.886 0.614 CB 1.614 45 residues pruned to eliminate duplicates Z: 47 40.859 2.230 0.589 0.610 0.935 0.696 CB 1.638 47 residues pruned to eliminate duplicates Z: 42 46.422 2.303 0.815 0.615 0.902 0.659 CB 1.724 42 residues pruned to eliminate duplicates Z: 42 44.284 2.268 0.888 0.617 0.902 0.659 CB 1.603 42 residues pruned to eliminate duplicates Z: 41 47.542 2.315 0.858 0.629 0.950 0.625 CB 1.630 41 residues pruned to eliminate duplicates Z: 43 43.839 2.271 0.740 0.645 0.905 0.643 CB 1.652 43 residues pruned to eliminate duplicates Z: 58 44.374 2.212 0.819 0.535 0.912 0.561 CB 1.547 58 residues pruned to eliminate duplicates Z: 6 4.781 1.535 0.452 0.415 1.000 0.800 CA 1.048 6 residues pruned to eliminate duplicates Z: 22 32.325 2.334 0.646 0.731 0.952 0.571 CB 1.566 22 residues pruned to eliminate duplicates Z: 75 51.315 2.238 0.646 0.609 0.919 0.595 CB 1.590 75 residues pruned to eliminate duplicates Z: 23 25.629 2.286 0.631 0.686 0.818 0.591 CB 1.511 23 residues pruned to eliminate duplicates Z: 22 32.372 2.266 0.751 0.719 0.905 0.476 CB 1.614 22 residues pruned to eliminate duplicates Z: 22 31.266 2.224 0.782 0.716 0.857 0.476 CB 1.652 22 residues pruned to eliminate duplicates Z: 22 31.807 2.274 0.674 0.710 0.952 0.714 CB 1.582 22 residues pruned to eliminate duplicates Z: 22 30.875 2.308 0.778 0.699 0.857 0.667 CB 1.597 22 residues pruned to eliminate duplicates Z: 22 41.914 2.297 0.966 0.730 1.000 0.571 CB 1.647 22 residues pruned to eliminate duplicates Z: 27 25.439 2.166 0.619 0.640 0.923 0.577 CB 1.352 27 residues pruned to eliminate duplicates Z: 23 29.181 2.212 0.732 0.688 0.909 0.591 CB 1.503 23 residues pruned to eliminate duplicates Z: 22 34.859 2.293 0.707 0.736 0.952 0.667 CB 1.651 22 residues pruned to eliminate duplicates Z: 34 36.871 2.290 0.633 0.639 0.970 0.697 CB 1.554 34 residues pruned to eliminate duplicates Z: 35 31.839 2.198 0.596 0.566 0.971 0.588 CB 1.503 55 residues pruned to eliminate duplicates Z: 25 30.574 2.205 0.491 0.656 1.000 0.708 CB 1.642 25 residues pruned to eliminate duplicates Z: 22 28.184 2.304 0.562 0.705 0.905 0.667 CB 1.567 22 residues pruned to eliminate duplicates Z: 24 29.726 2.233 0.679 0.686 0.913 0.609 CB 1.527 24 residues pruned to eliminate duplicates Z: 25 34.120 2.093 0.798 0.720 1.000 0.708 CB 1.517 25 residues pruned to eliminate duplicates 6 1.902 1.398 0.446 0.551 0.800 0.400 N 0.501 ? Z: 38 40.106 2.169 0.745 0.655 0.919 0.568 CA 1.641 38 residues pruned to eliminate duplicates Z: 56 42.413 2.193 0.660 0.564 0.927 0.618 CB 1.593 56 residues pruned to eliminate duplicates Z: 44 49.400 2.230 0.797 0.650 0.953 0.721 CB 1.716 44 residues pruned to eliminate duplicates Z: 36 46.744 2.143 0.813 0.717 0.971 0.714 CA 1.720 36 residues pruned to eliminate duplicates Z: 36 49.971 2.227 0.845 0.690 0.971 0.543 CA 1.778 36 residues pruned to eliminate duplicates Z: 56 43.004 2.187 0.695 0.553 0.945 0.655 CB 1.571 56 residues pruned to eliminate duplicates Z: 36 46.908 2.218 0.895 0.702 0.914 0.629 CB 1.718 36 residues pruned to eliminate duplicates Z: 37 47.950 2.159 0.857 0.678 1.000 0.694 CB 1.692 37 residues pruned to eliminate duplicates Z: 35 47.972 2.225 0.808 0.697 0.971 0.676 CA 1.760 35 residues pruned to eliminate duplicates Z: 56 42.209 2.175 0.629 0.553 0.964 0.618 CB 1.584 56 residues pruned to eliminate duplicates Z: 52 44.868 2.210 0.758 0.544 0.941 0.569 CB 1.646 52 residues pruned to eliminate duplicates Z: 43 53.140 2.255 0.836 0.666 0.976 0.595 CB 1.740 43 residues pruned to eliminate duplicates Z: 36 48.364 2.227 0.839 0.710 0.943 0.714 CA 1.750 36 residues pruned to eliminate duplicates Z: 52 49.551 2.202 0.775 0.600 0.961 0.569 CB 1.680 52 residues pruned to eliminate duplicates Z: 43 53.699 2.262 0.841 0.665 0.976 0.595 CB 1.750 43 residues pruned to eliminate duplicates Z: 94 56.051 2.231 0.701 0.550 0.946 0.570 CB 1.542 94 residues pruned to eliminate duplicates Z: 43 50.058 2.252 0.870 0.639 0.952 0.595 CB 1.691 43 residues pruned to eliminate duplicates Z: 76 60.048 2.243 0.828 0.629 0.947 0.653 CB 1.582 76 residues pruned to eliminate duplicates Z: 56 43.390 2.193 0.724 0.547 0.927 0.527 CB 1.595 56 residues pruned to eliminate duplicates Z: 77 55.176 2.232 0.713 0.592 0.961 0.592 CB 1.578 77 residues pruned to eliminate duplicates Z: 46 50.875 2.149 1.019 0.647 0.956 0.622 CB 1.595 46 residues pruned to eliminate duplicates Z: 36 48.868 2.212 0.930 0.700 0.943 0.571 CA 1.709 36 residues pruned to eliminate duplicates Z: 44 51.997 2.257 0.815 0.658 0.977 0.651 CB 1.711 44 residues pruned to eliminate duplicates Z: 46 50.819 2.211 0.865 0.631 0.978 0.622 CB 1.662 46 residues pruned to eliminate duplicates Z: 75 51.614 2.232 0.648 0.571 0.959 0.568 CB 1.588 75 residues pruned to eliminate duplicates Z: 35 50.793 2.245 0.971 0.708 0.941 0.765 CA 1.731 35 residues pruned to eliminate duplicates Z: 42 46.415 2.232 0.683 0.674 0.976 0.683 CB 1.685 42 residues pruned to eliminate duplicates Z: 57 42.469 2.171 0.687 0.555 0.946 0.554 CB 1.552 57 residues pruned to eliminate duplicates Z: 45 45.005 2.182 0.808 0.631 0.955 0.568 CA 1.592 45 residues pruned to eliminate duplicates Z: 76 54.252 2.219 0.783 0.595 0.933 0.573 CB 1.550 77 residues pruned to eliminate duplicates Z: 7 7.859 1.826 0.726 0.382 0.833 0.333 CB 1.385 7 residues pruned to eliminate duplicates Z: 77 51.328 2.205 0.695 0.583 0.947 0.684 CB 1.536 77 residues pruned to eliminate duplicates Z: 41 55.062 2.275 0.929 0.651 0.975 0.575 CA 1.767 41 residues pruned to eliminate duplicates Z: 12 13.059 1.802 0.699 0.590 0.909 0.636 CB 1.298 12 residues pruned to eliminate duplicates Z: 43 33.769 2.156 0.536 0.595 0.881 0.643 CB 1.631 43 residues pruned to eliminate duplicates Z: 18 16.612 2.031 0.571 0.502 0.882 0.529 CA 1.428 18 residues pruned to eliminate duplicates Z: 24 20.873 1.977 0.882 0.520 0.870 0.565 CB 1.319 24 residues pruned to eliminate duplicates Z: 37 33.627 2.083 0.593 0.678 0.944 0.667 CB 1.518 37 residues pruned to eliminate duplicates 183 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 138 D: 31 CC for partial structure against native data = 31.41 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.449, Connect. = 0.698 for dens.mod. cycle 1 = 0.300, Contrast = 0.519, Connect. = 0.728 for dens.mod. cycle 2 = 0.300, Contrast = 0.605, Connect. = 0.763 for dens.mod. cycle 3 = 0.300, Contrast = 0.608, Connect. = 0.766 for dens.mod. cycle 4 = 0.300, Contrast = 0.615, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.618, Connect. = 0.773 for dens.mod. cycle 6 = 0.300, Contrast = 0.621, Connect. = 0.775 for dens.mod. cycle 7 = 0.300, Contrast = 0.622, Connect. = 0.777 for dens.mod. cycle 8 = 0.300, Contrast = 0.623, Connect. = 0.779 for dens.mod. cycle 9 = 0.300, Contrast = 0.623, Connect. = 0.780 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1826 peaks > 0.5 sigma used to seed fragment search Space for about 305 unique residues taking solvent into account 331 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 29.019 2.210 0.483 0.868 1.000 0.929 CA 1.729 B: 9 10.816 2.109 0.395 0.730 0.875 0.625 CB 1.207 C: 20 41.580 2.397 0.694 0.856 0.947 0.632 CB 1.828 D: 16 29.521 2.332 0.482 0.787 1.000 0.733 CB 1.714 E: 20 39.587 2.394 0.718 0.827 0.947 0.737 CA 1.758 21 residues pruned to eliminate duplicates F: 22 37.209 2.284 0.543 0.859 1.000 0.810 CB 1.696 21 residues pruned to eliminate duplicates G: 17 26.234 2.212 0.595 0.727 1.000 0.688 CB 1.516 17 residues pruned to eliminate duplicates H: 21 37.650 2.348 0.564 0.819 1.000 0.750 CB 1.738 21 residues pruned to eliminate duplicates I: 16 24.633 2.213 0.500 0.798 1.000 0.933 CB 1.476 16 residues pruned to eliminate duplicates J: 21 41.419 2.260 0.791 0.854 0.950 0.750 CB 1.779 14 residues pruned to eliminate duplicates K: 10 15.362 2.101 0.509 0.848 0.889 0.667 CA 1.348 L: 21 33.896 2.328 0.426 0.821 1.000 0.700 CB 1.728 21 residues pruned to eliminate duplicates M: 15 29.658 2.292 0.519 0.845 1.000 0.857 CA 1.693 15 residues pruned to eliminate duplicates N: 21 43.535 2.327 0.800 0.854 1.000 0.450 CB 1.716 20 residues pruned to eliminate duplicates O: 21 36.917 2.229 0.622 0.865 1.000 0.850 CB 1.672 21 residues pruned to eliminate duplicates P: 22 38.428 2.208 0.635 0.854 0.952 0.667 CB 1.802 22 residues pruned to eliminate duplicates Q: 16 32.508 2.311 0.744 0.782 1.000 0.667 CB 1.625 16 residues pruned to eliminate duplicates R: 20 40.478 2.364 0.683 0.865 1.000 0.789 CA 1.710 20 residues pruned to eliminate duplicates S: 12 26.337 2.428 0.267 0.853 1.000 0.818 CB 1.907 13 residues pruned to eliminate duplicates T: 21 40.143 2.339 0.596 0.856 1.000 0.850 CA 1.773 21 residues pruned to eliminate duplicates U: 22 33.560 2.196 0.450 0.829 1.000 0.762 CB 1.730 22 residues pruned to eliminate duplicates V: 25 14.424 2.230 0.278 0.282 0.875 0.458 CB 1.510 5 residues pruned to eliminate duplicates W: 21 40.239 2.315 0.585 0.850 1.000 0.750 CA 1.816 21 residues pruned to eliminate duplicates X: 18 31.792 2.149 0.703 0.830 0.941 0.706 CA 1.683 18 residues pruned to eliminate duplicates Y: 52 52.774 2.283 0.969 0.568 0.902 0.549 CB 1.707 19 residues pruned to eliminate duplicates Z: 18 26.917 2.172 0.395 0.847 1.000 0.824 CA 1.600 18 residues pruned to eliminate duplicates Z: 20 43.363 2.382 0.698 0.869 1.000 0.789 CA 1.798 21 residues pruned to eliminate duplicates Z: 21 37.812 2.298 0.491 0.842 1.000 0.850 CA 1.838 21 residues pruned to eliminate duplicates Z: 35 50.576 2.312 0.736 0.729 0.941 0.618 CB 1.868 19 residues pruned to eliminate duplicates Z: 19 15.965 2.102 0.800 0.429 0.778 0.389 CB 1.376 14 residues pruned to eliminate duplicates Z: 23 35.172 2.304 0.764 0.701 0.955 0.636 CB 1.609 16 residues pruned to eliminate duplicates Z: 16 28.246 2.313 0.441 0.821 1.000 0.733 CB 1.656 16 residues pruned to eliminate duplicates Z: 6 8.244 1.930 0.004 0.778 1.000 0.600 CA 1.488 6 residues pruned to eliminate duplicates Z: 18 26.164 2.192 0.648 0.748 1.000 0.471 CB 1.407 18 residues pruned to eliminate duplicates Z: 17 24.983 2.221 0.554 0.747 1.000 0.688 CB 1.451 17 residues pruned to eliminate duplicates Z: 9 22.596 2.145 0.903 0.872 1.000 0.750 CA 1.426 9 residues pruned to eliminate duplicates Z: 21 48.347 2.340 0.910 0.862 1.000 0.650 CB 1.777 21 residues pruned to eliminate duplicates Z: 9 21.699 2.249 0.843 0.839 0.875 0.750 CB 1.580 9 residues pruned to eliminate duplicates Z: 10 15.037 2.082 0.447 0.807 1.000 0.556 CA 1.273 10 residues pruned to eliminate duplicates Z: 17 28.226 2.232 0.545 0.803 1.000 0.875 CB 1.570 17 residues pruned to eliminate duplicates Z: 56 49.907 2.279 0.712 0.572 0.927 0.600 CB 1.736 56 residues pruned to eliminate duplicates Z: 36 52.281 2.351 0.747 0.719 0.943 0.657 CA 1.872 36 residues pruned to eliminate duplicates Z: 21 41.796 2.320 0.571 0.867 1.000 0.950 CB 1.875 21 residues pruned to eliminate duplicates Z: 44 42.481 2.309 0.741 0.608 0.860 0.674 CB 1.691 44 residues pruned to eliminate duplicates Z: 20 40.634 2.419 0.611 0.850 1.000 0.789 CA 1.772 20 residues pruned to eliminate duplicates Z: 21 36.820 2.330 0.597 0.836 0.950 0.550 CB 1.743 21 residues pruned to eliminate duplicates Z: 33 35.095 2.165 0.735 0.650 0.969 0.719 CB 1.482 23 residues pruned to eliminate duplicates Z: 21 34.590 2.323 0.486 0.827 1.000 0.900 CA 1.688 21 residues pruned to eliminate duplicates Z: 21 40.014 2.295 0.825 0.845 0.950 0.500 CB 1.672 21 residues pruned to eliminate duplicates Z: 24 28.182 2.174 0.852 0.634 0.870 0.391 CB 1.479 24 residues pruned to eliminate duplicates Z: 19 40.221 2.360 0.689 0.849 1.000 0.889 CA 1.763 19 residues pruned to eliminate duplicates Z: 14 17.313 2.104 0.705 0.870 0.769 0.769 CB 1.270 14 residues pruned to eliminate duplicates Z: 22 35.309 2.199 0.575 0.791 1.000 0.762 CB 1.722 22 residues pruned to eliminate duplicates Z: 56 48.059 2.324 0.595 0.549 0.945 0.655 CB 1.763 56 residues pruned to eliminate duplicates Z: 51 42.654 2.243 0.587 0.593 0.940 0.620 CB 1.650 21 residues pruned to eliminate duplicates Z: 13 26.730 2.379 0.673 0.822 0.917 0.583 CB 1.600 13 residues pruned to eliminate duplicates Z: 13 23.481 2.318 0.258 0.809 1.000 0.750 CB 1.777 13 residues pruned to eliminate duplicates Z: 17 28.186 2.157 0.807 0.852 0.938 0.750 CB 1.427 17 residues pruned to eliminate duplicates Z: 16 28.785 2.232 0.861 0.801 0.867 0.600 CB 1.586 16 residues pruned to eliminate duplicates Z: 20 43.192 2.372 0.671 0.867 0.947 0.895 CA 1.931 20 residues pruned to eliminate duplicates Z: 57 50.058 2.308 0.758 0.550 0.893 0.589 CB 1.758 57 residues pruned to eliminate duplicates Z: 45 55.278 2.373 0.684 0.665 0.977 0.614 CA 1.833 45 residues pruned to eliminate duplicates Z: 50 48.709 2.267 0.899 0.581 0.898 0.633 CB 1.666 50 residues pruned to eliminate duplicates Z: 14 32.935 2.378 0.488 0.873 1.000 1.000 CA 1.881 14 residues pruned to eliminate duplicates Z: 10 10.019 1.947 0.711 0.431 0.778 0.333 CB 1.384 10 residues pruned to eliminate duplicates Z: 98 56.079 2.198 0.607 0.590 0.948 0.577 CB 1.559 90 residues pruned to eliminate duplicates Z: 29 38.566 2.324 0.681 0.644 0.929 0.714 CB 1.756 32 residues pruned to eliminate duplicates Z: 8 16.860 2.263 0.445 0.852 1.000 0.857 CA 1.442 8 residues pruned to eliminate duplicates Z: 21 43.513 2.298 0.669 0.875 1.000 0.700 CB 1.845 21 residues pruned to eliminate duplicates Z: 19 45.536 2.461 0.713 0.859 1.000 0.889 CA 1.874 19 residues pruned to eliminate duplicates Z: 36 44.324 2.293 0.617 0.694 0.943 0.686 CA 1.796 36 residues pruned to eliminate duplicates Z: 21 40.436 2.335 0.745 0.837 0.950 0.700 CB 1.747 21 residues pruned to eliminate duplicates Z: 15 25.123 2.213 0.611 0.818 0.929 0.786 CB 1.538 15 residues pruned to eliminate duplicates Z: 30 44.325 2.303 0.746 0.691 1.000 0.759 CB 1.719 30 residues pruned to eliminate duplicates Z: 11 15.145 2.092 0.371 0.814 1.000 0.900 CA 1.271 11 residues pruned to eliminate duplicates Z: 22 30.613 2.152 0.504 0.846 0.905 0.762 CA 1.694 22 residues pruned to eliminate duplicates Z: 49 45.760 2.278 0.668 0.571 0.938 0.500 CB 1.731 49 residues pruned to eliminate duplicates Z: 48 46.742 2.292 0.617 0.611 0.936 0.596 CB 1.769 48 residues pruned to eliminate duplicates Z: 39 43.069 2.242 0.623 0.675 0.947 0.711 CB 1.724 39 residues pruned to eliminate duplicates Z: 44 36.201 2.293 0.526 0.521 0.907 0.535 CB 1.704 44 residues pruned to eliminate duplicates Z: 32 45.735 2.315 0.822 0.681 0.968 0.645 CA 1.704 32 residues pruned to eliminate duplicates Z: 56 52.800 2.308 0.863 0.541 0.927 0.582 CB 1.715 54 residues pruned to eliminate duplicates Z: 15 19.239 2.065 0.628 0.791 0.857 0.786 CB 1.382 15 residues pruned to eliminate duplicates Z: 14 11.308 2.185 0.449 0.417 0.846 0.462 CB 1.277 14 residues pruned to eliminate duplicates Z: 15 24.271 2.018 0.830 0.807 0.929 0.786 CB 1.448 15 residues pruned to eliminate duplicates Z: 47 50.295 2.316 0.794 0.608 0.913 0.717 CB 1.764 47 residues pruned to eliminate duplicates Z: 16 20.771 2.254 0.615 0.459 1.000 0.467 CB 1.537 16 residues pruned to eliminate duplicates Z: 23 24.411 2.088 0.711 0.523 0.864 0.545 CB 1.649 23 residues pruned to eliminate duplicates Z: 48 45.573 2.304 0.635 0.628 0.915 0.660 CB 1.709 48 residues pruned to eliminate duplicates Z: 7 8.510 1.971 0.288 0.680 0.833 0.667 CB 1.392 7 residues pruned to eliminate duplicates Z: 53 46.790 2.291 0.648 0.574 0.923 0.635 CB 1.734 53 residues pruned to eliminate duplicates Z: 22 35.730 2.140 0.686 0.829 1.000 0.524 CB 1.626 22 residues pruned to eliminate duplicates Z: 19 34.997 2.311 0.603 0.802 1.000 0.722 CA 1.710 19 residues pruned to eliminate duplicates Z: 21 39.271 2.347 0.598 0.839 1.000 0.750 CA 1.749 21 residues pruned to eliminate duplicates Z: 16 25.988 2.114 0.700 0.849 1.000 0.467 CB 1.384 16 residues pruned to eliminate duplicates Z: 13 24.154 2.288 0.466 0.889 1.000 0.917 CB 1.497 13 residues pruned to eliminate duplicates Z: 23 15.690 1.910 0.505 0.562 0.909 0.727 CB 1.205 9 residues pruned to eliminate duplicates Z: 34 23.642 2.023 0.696 0.420 0.848 0.424 CA 1.536 34 residues pruned to eliminate duplicates Z: 29 40.515 2.282 0.838 0.655 0.929 0.607 CB 1.702 29 residues pruned to eliminate duplicates Z: 37 24.325 2.077 0.858 0.439 0.750 0.472 CB 1.491 37 residues pruned to eliminate duplicates Z: 17 18.326 2.142 0.664 0.503 0.938 0.688 CB 1.367 18 residues pruned to eliminate duplicates Z: 49 37.095 2.186 0.679 0.568 0.854 0.667 CB 1.599 49 residues pruned to eliminate duplicates Z: 17 31.907 2.210 0.723 0.781 1.000 0.625 CB 1.635 17 residues pruned to eliminate duplicates Z: 11 23.417 2.216 0.588 0.920 1.000 1.000 CB 1.482 11 residues pruned to eliminate duplicates Z: 49 41.696 2.290 0.672 0.582 0.875 0.646 CB 1.660 49 residues pruned to eliminate duplicates Z: 15 27.192 2.328 0.532 0.811 0.929 0.500 CB 1.674 15 residues pruned to eliminate duplicates Z: 58 47.582 2.270 0.692 0.536 0.912 0.579 CB 1.736 58 residues pruned to eliminate duplicates Z: 13 18.447 2.027 0.703 0.822 0.917 0.833 CB 1.273 13 residues pruned to eliminate duplicates Z: 11 14.254 2.100 0.448 0.860 0.900 0.900 CB 1.211 11 residues pruned to eliminate duplicates Z: 42 49.510 2.297 0.818 0.637 0.976 0.732 CB 1.668 42 residues pruned to eliminate duplicates Z: 16 33.700 2.329 0.696 0.810 1.000 0.800 CB 1.682 16 residues pruned to eliminate duplicates Z: 8 8.475 2.035 0.281 0.672 0.857 0.857 CA 1.223 8 residues pruned to eliminate duplicates Z: 9 12.868 2.081 0.336 0.788 1.000 0.750 CA 1.270 9 residues pruned to eliminate duplicates Z: 17 20.300 2.133 0.429 0.787 0.938 0.750 CB 1.380 17 residues pruned to eliminate duplicates Z: 10 4.136 1.967 -0.066 0.241 0.889 0.667 CB 1.140 10 residues pruned to eliminate duplicates Z: 17 32.757 2.123 0.741 0.807 1.000 0.812 CB 1.695 17 residues pruned to eliminate duplicates Z: 49 47.366 2.288 0.613 0.650 0.958 0.604 CB 1.681 47 residues pruned to eliminate duplicates Z: 8 14.764 1.864 0.528 0.892 1.000 1.000 CB 1.408 8 residues pruned to eliminate duplicates Z: 6 10.715 1.650 0.643 0.711 1.000 0.400 C 1.459 6 residues pruned to eliminate duplicates Z: 8 15.325 1.881 0.597 0.893 1.000 0.571 CA 1.384 8 residues pruned to eliminate duplicates Z: 13 13.734 2.096 0.535 0.477 0.833 0.667 CB 1.513 13 residues pruned to eliminate duplicates Z: 23 13.075 1.910 0.613 0.425 0.818 0.545 CB 1.195 23 residues pruned to eliminate duplicates Z: 41 42.923 2.270 0.652 0.618 0.925 0.625 CB 1.750 41 residues pruned to eliminate duplicates Z: 6 6.756 2.025 0.289 0.419 0.800 0.600 CB 1.575 6 residues pruned to eliminate duplicates Z: 29 33.565 2.247 0.527 0.670 0.929 0.750 CB 1.702 29 residues pruned to eliminate duplicates Z: 10 8.860 1.692 0.271 0.501 1.000 0.556 CA 1.371 10 residues pruned to eliminate duplicates Z: 8 10.784 2.245 0.243 0.693 0.857 0.857 CA 1.429 8 residues pruned to eliminate duplicates Z: 19 8.167 2.123 0.093 0.216 0.833 0.389 CB 1.390 19 residues pruned to eliminate duplicates Z: 37 48.328 2.314 0.693 0.701 0.972 0.694 CB 1.761 38 residues pruned to eliminate duplicates Z: 20 18.592 2.060 0.656 0.468 0.947 0.632 CB 1.364 20 residues pruned to eliminate duplicates Z: 8 11.525 1.919 0.501 0.873 1.000 1.000 CB 1.102 8 residues pruned to eliminate duplicates Z: 47 48.170 2.251 0.768 0.639 0.935 0.696 CB 1.676 47 residues pruned to eliminate duplicates Z: 7 7.230 1.453 0.710 0.830 1.000 1.000 CA 0.893 7 residues pruned to eliminate duplicates Z: 24 16.503 1.874 0.675 0.494 0.913 0.522 CB 1.208 24 residues pruned to eliminate duplicates Z: 21 44.329 2.256 0.814 0.857 1.000 0.900 CA 1.785 21 residues pruned to eliminate duplicates Z: 56 47.381 2.292 0.655 0.555 0.927 0.564 CB 1.722 56 residues pruned to eliminate duplicates Z: 14 13.313 1.888 0.467 0.632 0.923 0.615 CB 1.275 14 residues pruned to eliminate duplicates Z: 18 18.178 1.988 0.683 0.410 0.882 0.529 CA 1.641 18 residues pruned to eliminate duplicates Z: 44 29.950 2.092 0.581 0.606 0.907 0.651 CB 1.376 44 residues pruned to eliminate duplicates Z: 17 30.376 2.201 0.914 0.829 0.938 0.812 CB 1.447 17 residues pruned to eliminate duplicates Z: 9 18.742 2.125 0.889 0.828 0.875 0.750 CA 1.420 9 residues pruned to eliminate duplicates Z: 37 41.228 2.267 0.579 0.681 0.944 0.722 CB 1.720 37 residues pruned to eliminate duplicates Z: 8 22.922 2.229 0.702 0.894 1.000 0.714 CA 1.638 8 residues pruned to eliminate duplicates Z: 15 17.224 2.011 0.610 0.844 0.929 0.786 CB 1.139 15 residues pruned to eliminate duplicates Z: 60 48.779 2.211 0.726 0.598 0.932 0.610 CB 1.625 60 residues pruned to eliminate duplicates Z: 8 12.463 1.858 0.364 0.899 1.000 1.000 CA 1.328 8 residues pruned to eliminate duplicates Z: 7 7.830 1.657 0.108 0.804 1.000 0.500 CA 1.335 7 residues pruned to eliminate duplicates Z: 39 32.415 2.184 0.590 0.582 0.868 0.684 CB 1.612 39 residues pruned to eliminate duplicates Z: 34 45.050 2.323 0.774 0.655 0.939 0.758 CB 1.755 34 residues pruned to eliminate duplicates Z: 6 6.924 1.852 0.399 0.785 0.800 0.800 CA 1.163 6 residues pruned to eliminate duplicates Z: 10 6.173 1.849 0.236 0.424 0.889 0.333 CB 1.096 10 residues pruned to eliminate duplicates Z: 20 47.632 2.369 0.763 0.872 1.000 0.737 CB 1.908 20 residues pruned to eliminate duplicates Z: 8 8.362 1.620 0.127 0.779 1.000 0.571 CA 1.354 8 residues pruned to eliminate duplicates Z: 24 15.657 1.790 0.547 0.512 0.957 0.478 CB 1.217 24 residues pruned to eliminate duplicates Z: 8 17.491 1.825 0.828 0.835 1.000 0.429 CB 1.485 8 residues pruned to eliminate duplicates Z: 12 10.903 1.983 0.818 0.371 0.727 0.545 CB 1.440 12 residues pruned to eliminate duplicates Z: 7 7.066 1.659 0.244 0.460 1.000 0.667 O 1.456 7 residues pruned to eliminate duplicates Z: 10 9.615 1.829 0.240 0.803 1.000 0.667 CB 1.085 10 residues pruned to eliminate duplicates Z: 16 33.818 2.250 0.822 0.831 1.000 0.667 CB 1.600 16 residues pruned to eliminate duplicates Z: 22 36.874 2.163 0.694 0.824 1.000 0.571 CB 1.658 22 residues pruned to eliminate duplicates Z: 15 16.795 2.161 0.555 0.470 0.857 0.571 CB 1.607 15 residues pruned to eliminate duplicates Z: 20 8.297 1.790 0.267 0.251 0.842 0.421 CB 1.326 20 residues pruned to eliminate duplicates Z: 22 11.519 2.175 0.160 0.347 0.857 0.476 CB 1.371 22 residues pruned to eliminate duplicates Z: 9 9.371 1.947 0.809 0.471 0.750 0.250 CA 1.292 9 residues pruned to eliminate duplicates Z: 8 15.581 2.031 0.590 0.885 1.000 1.000 CB 1.317 8 residues pruned to eliminate duplicates Z: 31 41.576 2.303 0.697 0.691 0.967 0.800 CB 1.686 31 residues pruned to eliminate duplicates Z: 21 45.371 2.316 0.672 0.892 1.000 0.850 CB 1.882 21 residues pruned to eliminate duplicates Z: 33 51.366 2.301 0.811 0.691 1.000 0.719 CA 1.830 34 residues pruned to eliminate duplicates Z: 6 4.106 1.873 -0.189 0.763 0.800 0.600 CB 1.197 6 residues pruned to eliminate duplicates Z: 25 28.041 2.206 0.422 0.693 0.958 0.708 CB 1.597 25 residues pruned to eliminate duplicates Z: 13 12.363 1.933 0.743 0.569 0.833 0.833 CB 1.189 13 residues pruned to eliminate duplicates Z: 16 28.575 2.333 0.548 0.815 0.933 0.733 CB 1.665 16 residues pruned to eliminate duplicates Z: 9 12.400 1.893 0.405 0.900 1.000 0.625 CB 1.178 9 residues pruned to eliminate duplicates Z: 16 22.591 2.071 0.626 0.553 1.000 0.400 CB 1.645 16 residues pruned to eliminate duplicates Z: 9 9.038 1.893 0.899 0.320 0.750 0.500 CB 1.446 9 residues pruned to eliminate duplicates Z: 8 5.546 1.827 0.107 0.398 1.000 0.857 CA 1.155 8 residues pruned to eliminate duplicates Z: 8 14.503 2.130 0.794 0.859 0.857 0.429 CA 1.232 8 residues pruned to eliminate duplicates Z: 47 49.206 2.302 0.626 0.643 0.957 0.543 CB 1.773 47 residues pruned to eliminate duplicates Z: 63 30.487 2.048 0.684 0.428 0.839 0.500 CB 1.442 94 residues pruned to eliminate duplicates Z: 43 24.643 2.008 0.749 0.565 0.905 0.571 CB 1.124 43 residues pruned to eliminate duplicates Z: 9 10.090 1.801 0.380 0.795 1.000 0.750 CB 1.109 9 residues pruned to eliminate duplicates Z: 21 35.204 2.368 0.753 0.697 0.950 0.650 CB 1.668 21 residues pruned to eliminate duplicates Z: 35 30.165 2.256 0.589 0.509 0.882 0.618 CA 1.621 35 residues pruned to eliminate duplicates Z: 16 16.375 2.096 0.601 0.432 1.000 0.533 CB 1.351 16 residues pruned to eliminate duplicates Z: 11 13.936 2.113 0.450 0.537 1.000 0.500 CB 1.387 11 residues pruned to eliminate duplicates Z: 25 35.536 2.254 0.749 0.589 0.958 0.583 CA 1.762 25 residues pruned to eliminate duplicates Z: 22 33.389 2.284 0.704 0.740 0.952 0.619 CB 1.585 22 residues pruned to eliminate duplicates Z: 16 27.781 2.209 0.813 0.776 0.933 0.400 CB 1.504 16 residues pruned to eliminate duplicates Z: 21 18.539 1.902 0.758 0.497 0.900 0.450 CA 1.382 12 residues pruned to eliminate duplicates 6 1.767 1.906 -0.296 0.231 0.800 0.400 CB 1.007 ? Z: 45 56.282 2.330 0.745 0.692 0.977 0.659 CB 1.790 45 residues pruned to eliminate duplicates Z: 15 19.233 2.091 0.837 0.747 0.857 0.857 CB 1.251 15 residues pruned to eliminate duplicates Z: 10 24.163 2.164 0.706 0.890 1.000 0.889 CA 1.570 10 residues pruned to eliminate duplicates Z: 37 33.358 2.151 0.847 0.469 0.889 0.500 CB 1.625 37 residues pruned to eliminate duplicates Z: 19 19.667 2.028 0.736 0.569 0.889 0.722 CB 1.386 19 residues pruned to eliminate duplicates Z: 20 20.101 2.044 0.560 0.489 1.000 0.579 CB 1.463 20 residues pruned to eliminate duplicates 6 1.994 1.522 0.016 0.259 0.600 0.400 N 1.266 ? Z: 27 27.790 2.122 0.760 0.578 0.885 0.615 CB 1.530 27 residues pruned to eliminate duplicates Z: 49 45.709 2.258 0.774 0.602 0.896 0.583 CB 1.668 49 residues pruned to eliminate duplicates Z: 53 45.521 2.323 0.665 0.535 0.923 0.615 CB 1.708 53 residues pruned to eliminate duplicates Z: 48 49.355 2.280 0.785 0.606 0.936 0.617 CB 1.708 48 residues pruned to eliminate duplicates Z: 12 12.319 1.928 0.212 0.633 1.000 0.636 CB 1.403 12 residues pruned to eliminate duplicates Z: 10 14.054 2.111 0.100 0.678 1.000 0.778 CB 1.712 10 residues pruned to eliminate duplicates Z: 43 41.536 2.180 0.833 0.612 0.905 0.429 CB 1.595 43 residues pruned to eliminate duplicates Z: 7 8.835 2.010 0.974 0.411 0.833 0.667 CA 1.198 Z: 24 29.049 2.182 0.832 0.525 0.913 0.522 CA 1.619 24 residues pruned to eliminate duplicates Z: 45 56.301 2.357 0.774 0.663 0.955 0.659 CA 1.829 45 residues pruned to eliminate duplicates Z: 13 31.152 2.426 0.845 0.619 1.000 0.750 CA 1.796 7 residues pruned to eliminate duplicates Z: 36 53.492 2.331 0.849 0.708 0.971 0.743 CA 1.788 35 residues pruned to eliminate duplicates Z: 8 2.545 1.488 -0.277 0.464 1.000 0.714 C 0.928 Z: 9 8.368 1.987 0.228 0.455 1.000 0.500 CA 1.269 9 residues pruned to eliminate duplicates Z: 6 3.219 1.534 0.020 0.452 0.800 0.400 CA 1.208 6 residues pruned to eliminate duplicates Z: 18 33.103 2.379 0.626 0.704 1.000 0.765 CB 1.723 18 residues pruned to eliminate duplicates Z: 22 22.030 2.069 0.755 0.517 0.810 0.524 CA 1.607 22 residues pruned to eliminate duplicates Z: 44 32.168 2.112 0.653 0.630 0.953 0.674 CB 1.304 44 residues pruned to eliminate duplicates Z: 9 13.126 1.860 0.569 0.891 1.000 0.750 CB 1.143 9 residues pruned to eliminate duplicates Z: 47 43.240 2.349 0.545 0.568 0.913 0.674 CB 1.802 47 residues pruned to eliminate duplicates Z: 30 41.679 2.240 0.791 0.622 0.966 0.517 CB 1.781 30 residues pruned to eliminate duplicates Z: 6 3.001 1.489 0.109 0.419 1.000 0.600 N 0.885 Z: 11 7.983 1.813 0.384 0.316 0.900 0.700 CA 1.370 7 residues pruned to eliminate duplicates Z: 17 22.459 2.203 0.702 0.520 0.875 0.562 CA 1.677 17 residues pruned to eliminate duplicates Z: 11 15.103 2.143 0.296 0.830 0.900 0.900 CB 1.436 11 residues pruned to eliminate duplicates Z: 7 4.278 1.792 0.293 0.244 0.833 0.833 CB 1.216 Z: 6 2.965 1.439 0.115 0.472 0.800 0.400 CA 1.063 Z: 11 16.882 2.155 0.667 0.485 1.000 0.700 CA 1.508 8 residues pruned to eliminate duplicates Z: 17 28.910 2.245 0.783 0.578 0.938 0.688 CB 1.786 17 residues pruned to eliminate duplicates 8 1.921 1.380 0.116 0.428 0.857 0.429 CB 0.593 ? Z: 17 37.646 2.164 0.805 0.955 1.000 0.938 CA 1.656 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds 6 1.019 1.767 -0.052 0.321 0.800 0.600 CB 0.414 ? Z: 6 4.427 1.926 0.065 0.254 1.000 0.400 CB 1.280 6 residues pruned to eliminate duplicates Z: 8 6.509 2.016 0.004 0.584 1.000 0.571 CB 1.122 Z: 6 4.243 1.534 0.258 0.299 1.000 0.600 CA 1.231 7 residues pruned to eliminate duplicates Z: 6 2.456 1.517 0.262 0.295 0.800 0.200 CA 0.903 6 residues pruned to eliminate duplicates Z: 13 11.831 2.022 0.674 0.443 0.833 0.500 CB 1.284 7 residues pruned to eliminate duplicates Z: 6 8.156 1.669 0.230 0.746 1.000 0.600 CA 1.425 6 residues pruned to eliminate duplicates Z: 37 44.292 2.285 0.747 0.680 0.917 0.639 CA 1.710 37 residues pruned to eliminate duplicates Z: 38 44.448 2.285 0.620 0.660 0.946 0.676 CA 1.799 38 residues pruned to eliminate duplicates Z: 37 46.020 2.335 0.700 0.688 0.944 0.694 CA 1.722 37 residues pruned to eliminate duplicates Z: 80 54.244 2.287 0.669 0.550 0.924 0.620 CB 1.647 80 residues pruned to eliminate duplicates Z: 37 50.116 2.291 0.724 0.701 0.972 0.722 CB 1.812 37 residues pruned to eliminate duplicates Z: 58 45.422 2.255 0.677 0.530 0.912 0.596 CB 1.693 58 residues pruned to eliminate duplicates Z: 19 27.237 2.193 0.747 0.618 0.889 0.556 CB 1.686 19 residues pruned to eliminate duplicates Z: 57 46.454 2.302 0.608 0.533 0.929 0.625 CB 1.748 57 residues pruned to eliminate duplicates Z: 39 48.561 2.263 0.718 0.666 0.974 0.684 CB 1.785 39 residues pruned to eliminate duplicates Z: 46 57.802 2.367 0.759 0.660 0.978 0.644 CB 1.825 46 residues pruned to eliminate duplicates Z: 35 54.378 2.363 0.862 0.705 0.971 0.618 CA 1.812 36 residues pruned to eliminate duplicates Z: 22 35.789 2.302 0.575 0.767 0.952 0.619 CA 1.785 22 residues pruned to eliminate duplicates Z: 35 54.584 2.334 0.852 0.681 0.971 0.588 CB 1.890 35 residues pruned to eliminate duplicates Z: 36 52.087 2.332 0.821 0.714 0.943 0.714 CA 1.811 36 residues pruned to eliminate duplicates Z: 77 56.738 2.320 0.604 0.576 0.974 0.579 CB 1.670 77 residues pruned to eliminate duplicates Z: 34 54.594 2.374 0.842 0.709 0.970 0.606 CA 1.854 34 residues pruned to eliminate duplicates Z: 36 48.626 2.309 0.724 0.693 0.971 0.714 CA 1.782 36 residues pruned to eliminate duplicates Z: 59 45.716 2.254 0.563 0.550 0.966 0.517 CB 1.682 59 residues pruned to eliminate duplicates Z: 54 49.467 2.328 0.689 0.539 0.943 0.472 CB 1.763 54 residues pruned to eliminate duplicates Z: 35 48.684 2.348 0.736 0.676 0.941 0.676 CA 1.852 35 residues pruned to eliminate duplicates Z: 21 42.065 2.349 0.677 0.857 1.000 0.750 CB 1.759 21 residues pruned to eliminate duplicates Z: 55 50.640 2.360 0.629 0.534 0.981 0.611 CB 1.766 55 residues pruned to eliminate duplicates Z: 76 62.390 2.326 0.751 0.576 0.973 0.520 CB 1.689 76 residues pruned to eliminate duplicates Z: 56 48.366 2.301 0.705 0.546 0.909 0.545 CB 1.748 56 residues pruned to eliminate duplicates Z: 58 45.122 2.271 0.598 0.530 0.930 0.526 CB 1.719 57 residues pruned to eliminate duplicates Z: 21 45.494 2.338 0.811 0.851 1.000 0.700 CB 1.779 21 residues pruned to eliminate duplicates Z: 36 50.636 2.334 0.775 0.717 0.971 0.714 CA 1.748 36 residues pruned to eliminate duplicates Z: 44 46.101 2.198 0.799 0.622 0.930 0.535 CB 1.703 44 residues pruned to eliminate duplicates Z: 45 52.873 2.331 0.732 0.660 0.977 0.545 CB 1.741 45 residues pruned to eliminate duplicates Z: 45 59.221 2.356 0.820 0.666 0.977 0.500 CB 1.828 45 residues pruned to eliminate duplicates Z: 24 43.092 2.445 0.592 0.786 1.000 0.739 CA 1.794 24 residues pruned to eliminate duplicates Z: 51 49.189 2.374 0.675 0.544 0.940 0.540 CB 1.783 51 residues pruned to eliminate duplicates Z: 58 45.834 2.278 0.629 0.547 0.930 0.596 CB 1.681 58 residues pruned to eliminate duplicates Z: 55 48.444 2.299 0.705 0.543 0.944 0.537 CB 1.707 55 residues pruned to eliminate duplicates Z: 58 41.354 2.329 0.523 0.484 0.895 0.456 CB 1.754 58 residues pruned to eliminate duplicates Z: 57 47.675 2.301 0.652 0.519 0.964 0.607 CB 1.706 57 residues pruned to eliminate duplicates Z: 53 51.676 2.354 0.710 0.567 0.942 0.577 CB 1.770 53 residues pruned to eliminate duplicates Z: 46 56.046 2.321 0.796 0.641 0.978 0.622 CB 1.796 46 residues pruned to eliminate duplicates Z: 68 62.971 2.346 0.753 0.648 0.955 0.552 CB 1.706 68 residues pruned to eliminate duplicates Z: 81 50.477 2.199 0.592 0.587 0.925 0.538 CB 1.602 81 residues pruned to eliminate duplicates Z: 23 33.712 2.322 0.691 0.664 0.955 0.545 CB 1.648 23 residues pruned to eliminate duplicates Z: 23 37.473 2.284 0.830 0.710 0.955 0.545 CB 1.654 23 residues pruned to eliminate duplicates Z: 28 29.073 2.123 0.692 0.613 0.926 0.630 CB 1.512 28 residues pruned to eliminate duplicates Z: 22 38.357 2.387 0.701 0.706 1.000 0.619 CB 1.710 22 residues pruned to eliminate duplicates Z: 21 30.698 2.354 0.663 0.679 0.950 0.600 CB 1.566 21 residues pruned to eliminate duplicates Z: 23 35.017 2.327 0.707 0.683 0.955 0.591 CB 1.664 23 residues pruned to eliminate duplicates Z: 21 37.148 2.365 0.848 0.700 1.000 0.600 CB 1.585 21 residues pruned to eliminate duplicates Z: 23 30.291 2.299 0.709 0.671 0.909 0.636 CB 1.543 23 residues pruned to eliminate duplicates Z: 21 37.498 2.388 0.757 0.738 0.950 0.600 CB 1.699 21 residues pruned to eliminate duplicates Z: 32 33.637 2.194 0.580 0.647 0.968 0.645 CB 1.569 32 residues pruned to eliminate duplicates Z: 33 27.487 2.159 0.606 0.561 0.938 0.750 CB 1.409 33 residues pruned to eliminate duplicates Z: 22 34.628 2.390 0.493 0.717 1.000 0.762 CB 1.740 22 residues pruned to eliminate duplicates Z: 42 26.454 2.102 0.483 0.568 0.902 0.585 CB 1.375 42 residues pruned to eliminate duplicates Z: 42 31.433 2.115 0.588 0.635 0.951 0.683 CB 1.354 42 residues pruned to eliminate duplicates Z: 43 30.115 2.105 0.563 0.616 0.929 0.690 CB 1.363 43 residues pruned to eliminate duplicates Z: 32 29.220 2.174 0.594 0.643 0.935 0.742 CB 1.416 32 residues pruned to eliminate duplicates Z: 34 28.913 2.171 0.665 0.588 0.909 0.667 CB 1.408 34 residues pruned to eliminate duplicates Z: 23 34.446 2.353 0.579 0.720 0.955 0.682 CB 1.697 23 residues pruned to eliminate duplicates Z: 41 32.059 2.136 0.605 0.653 0.950 0.775 CB 1.351 41 residues pruned to eliminate duplicates Z: 28 26.652 2.208 0.373 0.651 0.963 0.741 CB 1.527 28 residues pruned to eliminate duplicates Z: 21 35.489 2.333 0.742 0.746 0.950 0.750 CB 1.649 21 residues pruned to eliminate duplicates Z: 71 55.110 2.274 0.706 0.642 0.914 0.643 CB 1.626 119 residues pruned to eliminate duplicates Z: 31 42.383 2.265 0.785 0.657 0.967 0.667 CB 1.711 Z: 9 6.557 1.702 0.744 0.569 0.750 0.375 CA 0.974 10 residues pruned to eliminate duplicates Z: 7 8.216 1.895 0.660 0.638 0.833 0.667 CA 1.125 7 residues pruned to eliminate duplicates Z: 38 41.701 2.276 0.535 0.673 0.946 0.757 CB 1.768 30 residues pruned to eliminate duplicates Z: 6 6.704 1.829 0.520 0.782 0.800 0.400 CA 1.051 6 residues pruned to eliminate duplicates Z: 48 52.353 2.305 0.717 0.630 1.000 0.638 CB 1.707 38 residues pruned to eliminate duplicates Z: 6 8.807 2.084 0.670 0.495 1.000 0.600 CB 1.138 6 residues pruned to eliminate duplicates Z: 48 47.533 2.309 0.590 0.627 1.000 0.574 CB 1.675 48 residues pruned to eliminate duplicates Z: 41 42.063 2.180 0.713 0.663 0.900 0.700 CB 1.703 41 residues pruned to eliminate duplicates Z: 48 46.495 2.302 0.594 0.619 0.979 0.596 CB 1.688 48 residues pruned to eliminate duplicates Z: 22 36.910 2.338 0.432 0.846 1.000 0.810 CA 1.788 22 residues pruned to eliminate duplicates Z: 49 47.460 2.289 0.644 0.608 0.958 0.688 CB 1.715 49 residues pruned to eliminate duplicates Z: 49 48.134 2.294 0.692 0.606 0.958 0.708 CB 1.688 49 residues pruned to eliminate duplicates Z: 38 46.754 2.276 0.809 0.637 0.946 0.649 CB 1.735 38 residues pruned to eliminate duplicates Z: 49 39.386 2.283 0.573 0.573 0.917 0.604 CB 1.610 49 residues pruned to eliminate duplicates Z: 37 42.501 2.266 0.702 0.666 0.889 0.611 CA 1.772 37 residues pruned to eliminate duplicates Z: 60 36.451 2.223 0.573 0.500 0.864 0.576 CB 1.570 60 residues pruned to eliminate duplicates Z: 39 40.363 2.225 0.762 0.636 0.895 0.684 CB 1.642 39 residues pruned to eliminate duplicates Z: 37 47.981 2.286 0.767 0.669 0.944 0.583 CB 1.794 37 residues pruned to eliminate duplicates Z: 79 46.102 2.244 0.527 0.542 0.949 0.628 CB 1.541 134 residues pruned to eliminate duplicates Z: 33 40.483 2.315 0.713 0.619 0.906 0.469 CB 1.779 Z: 21 44.264 2.312 0.683 0.861 1.000 0.700 CA 1.870 22 residues pruned to eliminate duplicates Z: 21 42.438 2.251 0.692 0.857 1.000 0.900 CB 1.837 21 residues pruned to eliminate duplicates Z: 49 49.279 2.277 0.771 0.622 0.958 0.604 CB 1.641 32 residues pruned to eliminate duplicates Z: 21 43.093 2.311 0.656 0.864 1.000 0.850 CA 1.845 21 residues pruned to eliminate duplicates Z: 48 46.450 2.289 0.754 0.608 0.915 0.638 CB 1.665 48 residues pruned to eliminate duplicates Z: 49 44.759 2.260 0.709 0.571 0.938 0.521 CB 1.666 49 residues pruned to eliminate duplicates Z: 37 49.737 2.281 0.914 0.677 0.917 0.583 CB 1.760 37 residues pruned to eliminate duplicates Z: 48 45.035 2.293 0.676 0.576 0.936 0.489 CB 1.697 49 residues pruned to eliminate duplicates Z: 21 42.376 2.357 0.575 0.819 1.000 0.750 CB 1.935 21 residues pruned to eliminate duplicates Z: 93 53.800 2.283 0.618 0.521 0.913 0.533 CB 1.629 169 residues pruned to eliminate duplicates 6 1.756 1.338 0.357 0.454 1.000 0.600 CB 0.453 ? Z: 6 3.956 1.633 0.241 0.416 1.000 0.600 CB 0.953 6 residues pruned to eliminate duplicates Z: 15 10.999 2.158 0.461 0.242 0.857 0.429 CB 1.464 15 residues pruned to eliminate duplicates Z: 6 7.595 1.811 0.851 0.295 1.000 0.400 CA 1.275 6 residues pruned to eliminate duplicates Z: 49 45.151 2.259 0.769 0.596 0.875 0.500 CB 1.701 49 residues pruned to eliminate duplicates Z: 21 9.406 2.080 0.295 0.206 0.850 0.500 CB 1.302 13 residues pruned to eliminate duplicates Z: 6 3.783 1.833 0.309 0.373 0.800 0.400 CB 1.009 6 residues pruned to eliminate duplicates Z: 44 43.400 2.304 0.755 0.594 0.907 0.628 CB 1.650 16 residues pruned to eliminate duplicates Z: 9 9.217 1.788 0.687 0.448 0.750 0.625 C 1.519 9 residues pruned to eliminate duplicates Z: 48 47.213 2.310 0.790 0.584 0.894 0.638 CB 1.719 44 residues pruned to eliminate duplicates Z: 17 25.630 2.197 0.821 0.747 0.875 0.750 CB 1.468 17 residues pruned to eliminate duplicates Z: 62 39.396 2.213 0.659 0.507 0.869 0.525 CB 1.571 49 residues pruned to eliminate duplicates Z: 17 22.108 2.231 0.688 0.738 0.875 0.812 CB 1.355 17 residues pruned to eliminate duplicates Z: 46 39.354 2.290 0.617 0.575 0.889 0.622 CB 1.658 46 residues pruned to eliminate duplicates Z: 59 51.073 2.274 0.828 0.524 0.948 0.586 CB 1.661 61 residues pruned to eliminate duplicates Z: 14 21.126 2.144 0.766 0.849 0.846 0.846 CB 1.356 14 residues pruned to eliminate duplicates Z: 47 50.979 2.353 0.720 0.608 0.935 0.761 CB 1.794 46 residues pruned to eliminate duplicates Z: 16 23.816 2.194 0.530 0.790 0.933 0.733 CB 1.521 16 residues pruned to eliminate duplicates Z: 57 45.086 2.256 0.753 0.534 0.875 0.607 CB 1.683 57 residues pruned to eliminate duplicates Z: 43 51.013 2.347 0.838 0.634 0.905 0.690 CA 1.779 43 residues pruned to eliminate duplicates Z: 44 47.923 2.328 0.847 0.603 0.884 0.651 CB 1.744 44 residues pruned to eliminate duplicates Z: 48 52.776 2.326 0.794 0.604 0.957 0.638 CA 1.745 48 residues pruned to eliminate duplicates Z: 42 43.913 2.281 0.712 0.595 0.927 0.659 CB 1.731 42 residues pruned to eliminate duplicates Z: 58 49.287 2.300 0.833 0.524 0.877 0.561 CB 1.724 59 residues pruned to eliminate duplicates Z: 20 22.292 2.252 0.485 0.648 0.895 0.632 CB 1.489 20 residues pruned to eliminate duplicates Z: 26 28.901 2.237 0.785 0.555 0.880 0.680 CB 1.560 26 residues pruned to eliminate duplicates Z: 36 40.400 2.288 0.809 0.602 0.886 0.686 CB 1.690 36 residues pruned to eliminate duplicates Z: 58 48.026 2.268 0.804 0.527 0.895 0.561 CB 1.692 58 residues pruned to eliminate duplicates Z: 6 4.899 1.699 0.725 0.273 1.000 0.200 CA 0.967 6 residues pruned to eliminate duplicates Z: 46 55.760 2.360 0.896 0.601 0.933 0.644 CB 1.808 46 residues pruned to eliminate duplicates Z: 60 48.785 2.289 0.753 0.521 0.915 0.593 CB 1.695 60 residues pruned to eliminate duplicates Z: 45 48.148 2.319 0.798 0.598 0.932 0.636 CB 1.701 45 residues pruned to eliminate duplicates Z: 48 44.691 2.260 0.717 0.585 0.957 0.553 CB 1.618 48 residues pruned to eliminate duplicates Z: 48 46.911 2.300 0.779 0.579 0.915 0.681 CB 1.694 48 residues pruned to eliminate duplicates Z: 43 47.078 2.341 0.701 0.618 0.952 0.690 CB 1.713 43 residues pruned to eliminate duplicates Z: 46 48.281 2.355 0.720 0.595 0.889 0.689 CB 1.825 46 residues pruned to eliminate duplicates Z: 35 32.239 2.286 0.731 0.567 0.824 0.588 CB 1.589 35 residues pruned to eliminate duplicates Z: 27 22.204 2.199 0.592 0.408 0.846 0.462 CB 1.619 27 residues pruned to eliminate duplicates Z: 26 17.786 2.101 0.616 0.390 0.760 0.440 CA 1.549 26 residues pruned to eliminate duplicates Z: 47 50.267 2.338 0.753 0.600 0.935 0.696 CB 1.760 47 residues pruned to eliminate duplicates Z: 7 9.419 2.141 0.334 0.411 0.833 0.500 CA 1.773 7 residues pruned to eliminate duplicates Z: 10 10.562 1.959 0.562 0.367 0.889 0.444 CB 1.493 10 residues pruned to eliminate duplicates Z: 9 9.542 2.062 0.540 0.363 0.750 0.375 N 1.643 9 residues pruned to eliminate duplicates Z: 52 44.066 2.230 0.687 0.607 0.922 0.627 CB 1.608 52 residues pruned to eliminate duplicates Z: 47 52.456 2.321 0.834 0.607 0.935 0.717 CB 1.756 47 residues pruned to eliminate duplicates Z: 21 15.208 1.991 0.663 0.396 0.850 0.450 CB 1.348 21 residues pruned to eliminate duplicates Z: 22 18.262 2.128 0.603 0.456 0.810 0.524 CB 1.510 22 residues pruned to eliminate duplicates Z: 55 37.155 2.163 0.749 0.544 0.852 0.648 CB 1.503 55 residues pruned to eliminate duplicates Z: 25 18.671 1.993 0.885 0.385 0.750 0.417 CB 1.529 13 residues pruned to eliminate duplicates Z: 8 11.220 1.947 0.625 0.566 1.000 0.000 CB 1.258 8 residues pruned to eliminate duplicates Z: 12 14.726 2.078 0.903 0.405 0.818 0.273 CA 1.517 12 residues pruned to eliminate duplicates Z: 13 9.752 2.071 0.640 0.345 0.750 0.333 CB 1.308 13 residues pruned to eliminate duplicates Z: 14 8.710 1.920 0.541 0.349 0.692 0.385 CB 1.389 14 residues pruned to eliminate duplicates Z: 12 10.980 2.092 0.633 0.384 0.727 0.455 CA 1.507 12 residues pruned to eliminate duplicates 203 residues left after pruning, divided into chains as follows: A: 13 B: 190 CC for partial structure against native data = 36.20 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.459, Connect. = 0.709 for dens.mod. cycle 1 = 0.300, Contrast = 0.523, Connect. = 0.736 for dens.mod. cycle 2 = 0.300, Contrast = 0.615, Connect. = 0.768 for dens.mod. cycle 3 = 0.300, Contrast = 0.617, Connect. = 0.771 for dens.mod. cycle 4 = 0.300, Contrast = 0.625, Connect. = 0.774 for dens.mod. cycle 5 = 0.300, Contrast = 0.626, Connect. = 0.776 for dens.mod. cycle 6 = 0.300, Contrast = 0.629, Connect. = 0.778 for dens.mod. cycle 7 = 0.300, Contrast = 0.629, Connect. = 0.780 for dens.mod. cycle 8 = 0.300, Contrast = 0.630, Connect. = 0.781 for dens.mod. cycle 9 = 0.300, Contrast = 0.630, Connect. = 0.782 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1798 peaks > 0.5 sigma used to seed fragment search Space for about 305 unique residues taking solvent into account 344 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 42.735 2.321 0.626 0.871 1.000 0.800 CB 1.847 B: 17 26.292 2.216 0.605 0.772 1.000 0.688 CB 1.454 C: 21 40.814 2.362 0.685 0.813 1.000 0.650 CB 1.746 D: 17 26.005 2.140 0.797 0.780 1.000 0.625 CB 1.321 16 residues pruned to eliminate duplicates E: 21 30.117 2.215 0.407 0.847 0.950 0.850 CA 1.688 21 residues pruned to eliminate duplicates F: 14 23.495 2.194 0.494 0.835 0.923 0.769 CB 1.614 G: 21 39.494 2.375 0.549 0.847 1.000 0.800 CA 1.782 21 residues pruned to eliminate duplicates H: 19 31.191 2.192 0.403 0.890 1.000 0.889 CA 1.720 19 residues pruned to eliminate duplicates I: 33 43.347 2.314 0.762 0.619 0.969 0.656 CB 1.734 18 residues pruned to eliminate duplicates J: 16 23.357 2.285 0.389 0.780 0.933 0.800 CB 1.590 14 residues pruned to eliminate duplicates K: 45 43.918 2.290 0.654 0.604 0.955 0.682 CA 1.658 35 residues pruned to eliminate duplicates L: 21 35.816 2.273 0.482 0.856 1.000 0.850 CA 1.753 21 residues pruned to eliminate duplicates M: 14 28.837 2.387 0.298 0.853 1.000 0.923 CB 1.906 14 residues pruned to eliminate duplicates N: 21 32.084 2.350 0.350 0.818 1.000 0.750 CA 1.717 21 residues pruned to eliminate duplicates O: 18 29.389 2.200 0.502 0.842 0.941 0.588 CA 1.708 18 residues pruned to eliminate duplicates P: 21 41.324 2.298 0.646 0.859 1.000 1.000 CB 1.798 21 residues pruned to eliminate duplicates Q: 21 38.789 2.366 0.661 0.828 0.950 0.850 CB 1.749 21 residues pruned to eliminate duplicates R: 21 38.627 2.352 0.689 0.827 0.950 0.750 CB 1.725 21 residues pruned to eliminate duplicates S: 22 38.842 2.190 0.692 0.810 0.952 0.762 CB 1.833 22 residues pruned to eliminate duplicates T: 16 38.878 2.372 0.807 0.857 1.000 0.733 CA 1.726 16 residues pruned to eliminate duplicates U: 16 31.496 2.222 0.747 0.789 1.000 0.533 CB 1.625 15 residues pruned to eliminate duplicates V: 9 16.934 1.915 0.834 0.829 1.000 0.625 CA 1.283 9 residues pruned to eliminate duplicates W: 19 36.446 2.463 0.482 0.836 0.944 0.667 CA 1.865 19 residues pruned to eliminate duplicates X: 22 38.100 2.227 0.692 0.818 0.952 0.857 CB 1.757 22 residues pruned to eliminate duplicates Y: 105 64.666 2.315 0.676 0.554 0.913 0.587 CB 1.697 64 residues pruned to eliminate duplicates Z: 17 25.467 2.244 0.541 0.788 0.938 0.562 CB 1.524 17 residues pruned to eliminate duplicates Z: 27 29.067 2.233 0.739 0.465 0.885 0.538 CB 1.720 27 residues pruned to eliminate duplicates Z: 57 41.326 2.292 0.492 0.529 0.946 0.589 CB 1.658 57 residues pruned to eliminate duplicates Z: 14 24.604 2.393 0.150 0.823 1.000 0.846 CB 1.874 14 residues pruned to eliminate duplicates Z: 49 50.505 2.280 0.689 0.628 0.958 0.583 CA 1.751 21 residues pruned to eliminate duplicates Z: 14 30.778 2.360 0.570 0.849 1.000 0.923 CB 1.707 14 residues pruned to eliminate duplicates Z: 28 26.218 2.185 0.696 0.494 0.889 0.519 CB 1.541 27 residues pruned to eliminate duplicates Z: 16 39.725 2.310 0.949 0.855 1.000 0.733 CB 1.681 16 residues pruned to eliminate duplicates Z: 21 33.496 2.287 0.354 0.874 1.000 0.950 CB 1.761 21 residues pruned to eliminate duplicates Z: 9 16.877 2.114 0.807 0.873 1.000 0.625 CA 1.138 9 residues pruned to eliminate duplicates Z: 59 42.124 2.246 0.567 0.508 0.931 0.569 CB 1.674 51 residues pruned to eliminate duplicates Z: 97 56.347 2.198 0.647 0.570 0.948 0.635 CB 1.565 73 residues pruned to eliminate duplicates Z: 53 48.904 2.310 0.735 0.516 0.942 0.615 CB 1.767 58 residues pruned to eliminate duplicates Z: 31 45.885 2.337 0.832 0.675 0.933 0.700 CB 1.784 31 residues pruned to eliminate duplicates Z: 20 34.208 2.377 0.421 0.839 1.000 0.842 CA 1.735 20 residues pruned to eliminate duplicates Z: 21 9.402 2.189 0.106 0.228 0.850 0.400 CB 1.404 21 residues pruned to eliminate duplicates Z: 20 46.044 2.404 0.967 0.830 0.947 0.684 CB 1.772 20 residues pruned to eliminate duplicates Z: 8 13.511 2.194 0.282 0.871 0.857 0.714 CA 1.545 8 residues pruned to eliminate duplicates Z: 21 35.776 2.285 0.470 0.826 1.000 0.900 CA 1.796 21 residues pruned to eliminate duplicates Z: 17 24.340 2.011 0.890 0.754 0.938 0.812 CB 1.361 17 residues pruned to eliminate duplicates Z: 41 48.786 2.385 0.670 0.612 0.975 0.575 CA 1.786 41 residues pruned to eliminate duplicates Z: 21 27.979 2.301 0.260 0.803 1.000 0.700 CA 1.656 21 residues pruned to eliminate duplicates Z: 17 29.637 2.218 0.759 0.790 0.938 0.812 CB 1.570 17 residues pruned to eliminate duplicates Z: 21 40.335 2.354 0.826 0.808 0.950 0.700 CB 1.689 21 residues pruned to eliminate duplicates Z: 23 37.405 2.256 0.857 0.756 0.955 0.818 CB 1.588 23 residues pruned to eliminate duplicates Z: 21 40.840 2.292 0.679 0.865 0.950 0.800 CB 1.830 21 residues pruned to eliminate duplicates Z: 18 18.015 2.089 0.435 0.774 0.882 0.647 CB 1.297 18 residues pruned to eliminate duplicates Z: 116 58.007 2.250 0.636 0.523 0.870 0.609 CB 1.652 106 residues pruned to eliminate duplicates Z: 59 40.644 2.247 0.553 0.530 0.897 0.552 CB 1.656 59 residues pruned to eliminate duplicates Z: 16 26.200 2.177 0.545 0.801 1.000 0.733 CB 1.546 16 residues pruned to eliminate duplicates Z: 27 28.604 2.181 0.952 0.501 0.846 0.577 CB 1.555 27 residues pruned to eliminate duplicates Z: 45 47.281 2.348 0.605 0.657 0.909 0.591 CB 1.797 45 residues pruned to eliminate duplicates Z: 16 24.844 2.228 0.570 0.786 1.000 0.600 CB 1.426 16 residues pruned to eliminate duplicates Z: 18 17.396 2.166 0.496 0.539 0.882 0.647 CB 1.421 18 residues pruned to eliminate duplicates Z: 21 43.495 2.386 0.736 0.829 1.000 0.750 CA 1.767 21 residues pruned to eliminate duplicates Z: 23 14.396 2.214 0.318 0.278 0.864 0.409 CB 1.566 23 residues pruned to eliminate duplicates Z: 48 57.185 2.321 0.817 0.629 0.979 0.574 CB 1.789 49 residues pruned to eliminate duplicates Z: 21 35.795 2.347 0.519 0.812 1.000 0.700 CB 1.711 21 residues pruned to eliminate duplicates Z: 20 37.018 2.297 0.518 0.838 1.000 0.895 CA 1.820 20 residues pruned to eliminate duplicates Z: 16 40.039 2.271 0.911 0.902 1.000 0.867 CB 1.699 16 residues pruned to eliminate duplicates Z: 10 15.232 2.085 0.688 0.811 0.889 0.667 CA 1.238 10 residues pruned to eliminate duplicates Z: 24 30.869 2.280 0.717 0.641 0.870 0.696 CB 1.658 24 residues pruned to eliminate duplicates Z: 99 62.218 2.298 0.685 0.560 0.908 0.694 CB 1.686 99 residues pruned to eliminate duplicates Z: 9 12.104 2.052 0.364 0.719 0.875 0.625 CB 1.433 9 residues pruned to eliminate duplicates Z: 49 52.361 2.322 0.762 0.620 0.938 0.625 CB 1.760 49 residues pruned to eliminate duplicates Z: 17 43.712 2.307 1.032 0.869 0.938 0.688 CA 1.817 17 residues pruned to eliminate duplicates Z: 16 43.504 2.346 0.929 0.905 1.000 0.800 CA 1.767 16 residues pruned to eliminate duplicates Z: 12 18.146 2.059 0.807 0.538 0.909 0.364 CB 1.557 12 residues pruned to eliminate duplicates Z: 59 44.442 2.288 0.602 0.524 0.914 0.603 CB 1.701 59 residues pruned to eliminate duplicates Z: 17 25.349 2.038 0.877 0.766 0.938 0.750 CB 1.396 17 residues pruned to eliminate duplicates Z: 16 8.077 1.764 0.700 0.446 0.733 0.533 CB 1.002 Z: 21 38.079 2.346 0.796 0.836 0.900 0.800 CB 1.681 21 residues pruned to eliminate duplicates Z: 12 11.418 2.070 0.831 0.487 0.818 0.455 CB 1.125 16 residues pruned to eliminate duplicates Z: 9 11.855 2.067 0.260 0.873 1.000 0.750 CA 1.171 9 residues pruned to eliminate duplicates Z: 20 42.318 2.427 0.715 0.835 0.947 0.737 CB 1.844 20 residues pruned to eliminate duplicates Z: 113 76.102 2.300 0.728 0.596 0.973 0.652 CB 1.697 142 residues pruned to eliminate duplicates Z: 17 25.886 2.078 0.857 0.783 1.000 0.750 CB 1.307 17 residues pruned to eliminate duplicates Z: 58 25.386 1.941 0.632 0.476 0.860 0.579 CB 1.264 58 residues pruned to eliminate duplicates Z: 39 45.627 2.267 0.679 0.659 0.947 0.763 CB 1.771 39 residues pruned to eliminate duplicates Z: 16 27.624 2.289 0.644 0.824 0.867 0.800 CB 1.652 16 residues pruned to eliminate duplicates Z: 56 45.990 2.303 0.652 0.535 0.909 0.600 CB 1.732 56 residues pruned to eliminate duplicates Z: 14 30.248 2.289 0.759 0.837 1.000 0.692 CB 1.558 14 residues pruned to eliminate duplicates Z: 11 21.351 2.046 0.654 0.815 1.000 0.800 CB 1.518 11 residues pruned to eliminate duplicates Z: 21 35.581 2.264 0.609 0.844 0.950 0.500 CB 1.711 21 residues pruned to eliminate duplicates Z: 22 34.800 2.158 0.555 0.850 0.952 0.714 CB 1.761 22 residues pruned to eliminate duplicates Z: 46 47.191 2.306 0.775 0.610 0.889 0.644 CB 1.742 46 residues pruned to eliminate duplicates Z: 21 35.615 2.279 0.465 0.853 1.000 0.850 CA 1.763 21 residues pruned to eliminate duplicates Z: 57 41.723 2.321 0.509 0.515 0.929 0.607 CB 1.690 57 residues pruned to eliminate duplicates Z: 17 31.403 2.175 0.685 0.797 1.000 0.500 CB 1.652 17 residues pruned to eliminate duplicates Z: 19 36.596 2.362 0.596 0.826 1.000 0.889 CA 1.725 19 residues pruned to eliminate duplicates Z: 36 38.990 2.298 0.741 0.600 0.886 0.571 CB 1.690 36 residues pruned to eliminate duplicates Z: 24 17.329 1.889 0.544 0.502 0.957 0.652 CB 1.293 12 residues pruned to eliminate duplicates Z: 39 17.484 1.925 0.457 0.429 0.895 0.553 CB 1.217 23 residues pruned to eliminate duplicates Z: 54 49.144 2.338 0.641 0.556 0.943 0.566 CB 1.767 94 residues pruned to eliminate duplicates Z: 11 22.006 2.063 0.740 0.767 1.000 0.600 CA 1.531 11 residues pruned to eliminate duplicates Z: 54 43.286 2.312 0.554 0.541 0.906 0.642 CB 1.755 54 residues pruned to eliminate duplicates Z: 21 15.782 1.972 0.679 0.497 0.800 0.500 CB 1.336 Z: 31 37.801 2.247 0.627 0.654 0.933 0.633 CB 1.754 31 residues pruned to eliminate duplicates Z: 8 9.954 1.954 0.256 0.781 0.857 0.571 CA 1.397 8 residues pruned to eliminate duplicates Z: 21 41.861 2.295 0.639 0.871 1.000 0.900 CB 1.816 21 residues pruned to eliminate duplicates Z: 16 27.969 2.276 0.665 0.770 0.933 0.467 CB 1.609 16 residues pruned to eliminate duplicates Z: 9 15.964 2.123 0.487 0.752 1.000 0.625 CA 1.428 9 residues pruned to eliminate duplicates Z: 14 26.075 2.282 0.465 0.823 1.000 0.769 CB 1.635 14 residues pruned to eliminate duplicates Z: 19 28.604 2.258 0.249 0.850 1.000 0.778 CB 1.770 19 residues pruned to eliminate duplicates Z: 18 23.734 2.167 0.471 0.776 1.000 0.824 CB 1.415 18 residues pruned to eliminate duplicates Z: 14 16.849 2.098 0.602 0.551 0.923 0.538 CB 1.433 13 residues pruned to eliminate duplicates Z: 21 33.312 2.252 0.537 0.828 1.000 0.650 CB 1.620 21 residues pruned to eliminate duplicates Z: 14 22.656 2.063 0.633 0.877 1.000 0.692 CB 1.354 14 residues pruned to eliminate duplicates Z: 8 7.374 1.839 0.533 0.355 1.000 0.571 CB 1.156 8 residues pruned to eliminate duplicates Z: 22 15.492 1.918 0.524 0.535 0.905 0.619 CB 1.235 22 residues pruned to eliminate duplicates Z: 7 10.346 1.525 0.567 0.771 1.000 0.500 C 1.391 8 residues pruned to eliminate duplicates Z: 11 4.047 1.970 -0.145 0.307 0.700 0.500 CB 1.344 Z: 55 46.562 2.281 0.688 0.562 0.926 0.667 CB 1.673 66 residues pruned to eliminate duplicates Z: 14 24.521 2.117 1.036 0.820 1.000 0.769 CB 1.195 14 residues pruned to eliminate duplicates Z: 14 14.548 2.075 0.725 0.395 0.846 0.692 CB 1.489 14 residues pruned to eliminate duplicates Z: 29 44.851 2.344 0.841 0.682 0.964 0.679 CB 1.723 29 residues pruned to eliminate duplicates Z: 8 15.794 2.104 0.559 0.686 1.000 1.000 CA 1.535 8 residues pruned to eliminate duplicates Z: 18 32.821 2.176 0.944 0.752 1.000 0.647 CB 1.503 18 residues pruned to eliminate duplicates Z: 17 25.374 2.071 0.665 0.817 1.000 0.625 CB 1.397 17 residues pruned to eliminate duplicates Z: 19 36.898 2.368 0.634 0.816 1.000 0.778 CA 1.709 19 residues pruned to eliminate duplicates Z: 46 38.482 2.213 0.622 0.557 0.889 0.578 CA 1.701 46 residues pruned to eliminate duplicates Z: 18 15.938 1.984 0.704 0.446 0.824 0.353 CB 1.468 18 residues pruned to eliminate duplicates Z: 6 6.921 1.735 0.579 0.542 0.800 0.400 C 1.355 6 residues pruned to eliminate duplicates Z: 8 18.939 2.266 0.689 0.712 1.000 1.000 CB 1.543 8 residues pruned to eliminate duplicates Z: 8 13.538 1.826 0.541 0.898 1.000 0.571 CB 1.301 8 residues pruned to eliminate duplicates Z: 16 26.929 2.194 0.753 0.804 0.933 0.800 CB 1.486 16 residues pruned to eliminate duplicates Z: 21 31.435 2.245 0.383 0.803 0.950 0.850 CA 1.829 21 residues pruned to eliminate duplicates Z: 23 28.382 2.254 0.622 0.707 0.864 0.682 CB 1.588 23 residues pruned to eliminate duplicates Z: 21 27.539 2.117 0.531 0.828 0.900 0.700 CB 1.589 21 residues pruned to eliminate duplicates Z: 9 19.337 2.141 0.893 0.860 1.000 0.625 CA 1.240 9 residues pruned to eliminate duplicates Z: 17 42.429 2.179 1.028 0.924 0.938 0.562 CA 1.799 17 residues pruned to eliminate duplicates Z: 21 27.673 2.244 0.181 0.861 1.000 0.950 CB 1.715 21 residues pruned to eliminate duplicates Z: 9 11.500 1.645 0.658 0.780 1.000 0.875 CB 1.165 9 residues pruned to eliminate duplicates Z: 10 15.941 1.996 0.718 0.847 1.000 0.667 CA 1.150 10 residues pruned to eliminate duplicates Z: 10 8.557 1.699 0.403 0.635 0.778 0.556 CA 1.355 10 residues pruned to eliminate duplicates Z: 29 53.299 2.357 0.835 0.781 0.964 0.750 CA 1.885 29 residues pruned to eliminate duplicates Z: 59 42.678 2.240 0.633 0.522 0.948 0.603 CB 1.581 59 residues pruned to eliminate duplicates Z: 35 37.465 2.218 0.680 0.579 0.971 0.706 CB 1.647 35 residues pruned to eliminate duplicates Z: 23 28.916 2.149 0.592 0.693 1.000 0.727 CB 1.510 23 residues pruned to eliminate duplicates Z: 11 14.260 1.968 0.847 0.891 1.000 0.800 CB 0.892 11 residues pruned to eliminate duplicates Z: 57 47.873 2.295 0.592 0.551 0.964 0.661 CB 1.728 57 residues pruned to eliminate duplicates Z: 18 27.377 2.072 0.999 0.788 0.941 0.588 CB 1.322 18 residues pruned to eliminate duplicates Z: 21 12.573 2.294 0.192 0.381 0.750 0.450 CB 1.555 21 residues pruned to eliminate duplicates Z: 19 8.801 1.822 0.460 0.295 0.778 0.389 CB 1.261 19 residues pruned to eliminate duplicates Z: 34 45.111 2.315 0.771 0.657 0.970 0.697 CA 1.707 34 residues pruned to eliminate duplicates Z: 37 32.722 2.209 0.866 0.480 0.833 0.528 CB 1.620 37 residues pruned to eliminate duplicates Z: 54 34.581 2.208 0.518 0.531 0.849 0.623 CB 1.619 54 residues pruned to eliminate duplicates Z: 18 20.325 2.108 0.550 0.487 0.941 0.706 CB 1.624 18 residues pruned to eliminate duplicates Z: 6 7.252 1.961 0.189 0.814 0.800 0.400 CB 1.323 6 residues pruned to eliminate duplicates Z: 10 7.386 1.903 0.618 0.437 0.667 0.222 CA 1.280 10 residues pruned to eliminate duplicates Z: 17 10.086 2.102 0.321 0.265 0.875 0.250 CA 1.356 17 residues pruned to eliminate duplicates Z: 18 26.403 2.104 0.880 0.812 0.882 0.588 CB 1.398 18 residues pruned to eliminate duplicates Z: 6 7.655 1.438 0.531 0.826 1.000 0.800 CA 1.173 6 residues pruned to eliminate duplicates Z: 34 30.469 2.105 0.693 0.602 0.970 0.636 CB 1.392 34 residues pruned to eliminate duplicates Z: 50 50.911 2.252 0.681 0.640 0.959 0.714 CB 1.757 50 residues pruned to eliminate duplicates Z: 16 31.326 2.202 0.810 0.797 1.000 0.467 CB 1.564 16 residues pruned to eliminate duplicates Z: 44 56.910 2.371 0.813 0.635 0.977 0.581 CB 1.821 44 residues pruned to eliminate duplicates Z: 9 4.477 1.579 0.515 0.250 0.750 0.250 CB 1.176 9 residues pruned to eliminate duplicates Z: 78 56.122 2.275 0.597 0.590 0.961 0.558 CB 1.680 78 residues pruned to eliminate duplicates Z: 7 4.856 1.756 0.436 0.255 1.000 0.500 CA 1.041 Z: 19 21.459 2.145 0.797 0.518 0.778 0.444 CA 1.656 19 residues pruned to eliminate duplicates Z: 6 4.731 1.395 0.580 0.756 1.000 0.600 CA 0.765 6 residues pruned to eliminate duplicates Z: 48 50.782 2.273 0.733 0.616 0.979 0.596 CB 1.722 48 residues pruned to eliminate duplicates Z: 6 8.699 1.841 0.164 0.832 1.000 0.800 CA 1.363 7 residues pruned to eliminate duplicates Z: 6 4.960 1.926 0.191 0.492 0.800 0.400 CA 1.218 6 residues pruned to eliminate duplicates Z: 42 48.858 2.365 0.807 0.610 0.927 0.707 CB 1.735 42 residues pruned to eliminate duplicates Z: 9 7.488 2.114 0.440 0.258 0.750 0.500 CB 1.531 Z: 14 6.807 1.990 -0.007 0.226 0.923 0.692 CB 1.425 14 residues pruned to eliminate duplicates Z: 14 18.325 2.141 0.623 0.816 0.846 0.846 CB 1.314 14 residues pruned to eliminate duplicates Z: 57 43.560 2.285 0.592 0.540 0.929 0.554 CB 1.657 57 residues pruned to eliminate duplicates Z: 9 11.924 1.802 0.482 0.856 1.000 1.000 CB 1.165 9 residues pruned to eliminate duplicates Z: 15 7.380 2.070 0.109 0.200 0.857 0.286 CB 1.432 15 residues pruned to eliminate duplicates Z: 13 6.868 1.729 0.726 0.479 0.833 0.750 CB 0.815 Z: 44 28.240 1.977 0.757 0.558 0.907 0.512 CB 1.292 44 residues pruned to eliminate duplicates Z: 21 9.939 1.996 0.433 0.207 0.750 0.500 CB 1.464 21 residues pruned to eliminate duplicates Z: 13 13.831 1.897 0.265 0.756 0.833 0.667 N 1.590 13 residues pruned to eliminate duplicates Z: 13 19.476 2.236 0.276 0.838 1.000 0.750 CB 1.473 13 residues pruned to eliminate duplicates Z: 8 13.694 1.982 0.483 0.875 1.000 0.571 CA 1.280 8 residues pruned to eliminate duplicates Z: 59 45.672 2.216 0.727 0.563 0.897 0.603 CB 1.643 59 residues pruned to eliminate duplicates Z: 51 47.115 2.271 0.656 0.598 0.940 0.560 CB 1.717 51 residues pruned to eliminate duplicates Z: 17 22.476 2.211 0.644 0.723 0.875 0.562 CB 1.444 17 residues pruned to eliminate duplicates Z: 14 11.161 1.897 0.801 0.566 0.846 0.615 CB 1.005 14 residues pruned to eliminate duplicates Z: 42 28.075 2.039 0.722 0.607 0.902 0.634 CB 1.250 77 residues pruned to eliminate duplicates Z: 14 6.647 2.050 0.146 0.198 0.846 0.462 CB 1.328 14 residues pruned to eliminate duplicates Z: 58 44.368 2.221 0.693 0.555 0.912 0.632 CB 1.624 58 residues pruned to eliminate duplicates Z: 27 30.882 2.124 0.679 0.558 0.962 0.538 CA 1.669 27 residues pruned to eliminate duplicates Z: 6 9.818 1.846 0.229 0.848 1.000 0.400 CA 1.436 Z: 36 42.095 2.189 0.725 0.638 0.971 0.657 CB 1.705 36 residues pruned to eliminate duplicates Z: 37 42.588 2.216 0.703 0.670 0.944 0.694 CA 1.702 37 residues pruned to eliminate duplicates Z: 9 7.800 1.658 0.483 0.590 0.875 0.625 CB 1.176 8 residues pruned to eliminate duplicates Z: 20 37.226 2.289 0.725 0.820 0.947 0.737 CB 1.729 20 residues pruned to eliminate duplicates Z: 9 7.964 1.780 0.398 0.499 0.875 0.625 C 1.294 9 residues pruned to eliminate duplicates Z: 11 10.235 1.802 0.699 0.433 0.900 0.600 CB 1.259 11 residues pruned to eliminate duplicates Z: 22 28.670 2.205 0.784 0.526 0.952 0.524 CB 1.629 22 residues pruned to eliminate duplicates Z: 8 12.960 2.245 0.289 0.883 1.000 0.857 CB 1.224 8 residues pruned to eliminate duplicates Z: 17 26.331 2.175 0.952 0.795 0.938 0.500 CB 1.277 17 residues pruned to eliminate duplicates Z: 7 4.052 1.623 0.433 0.566 1.000 0.667 CB 0.667 7 residues pruned to eliminate duplicates Z: 9 8.618 1.821 0.477 0.472 0.875 0.625 N 1.331 9 residues pruned to eliminate duplicates Z: 33 33.382 2.122 0.719 0.656 0.969 0.688 CB 1.445 33 residues pruned to eliminate duplicates Z: 7 6.588 1.481 0.123 0.804 1.000 0.667 CA 1.239 7 residues pruned to eliminate duplicates Z: 53 42.004 2.180 0.689 0.585 0.904 0.538 CB 1.612 69 residues pruned to eliminate duplicates Z: 9 3.416 1.503 0.126 0.538 0.875 0.750 CB 0.786 Z: 17 31.239 2.272 0.721 0.776 1.000 0.750 CB 1.565 17 residues pruned to eliminate duplicates Z: 36 48.115 2.324 0.738 0.686 0.943 0.714 CA 1.801 36 residues pruned to eliminate duplicates Z: 7 10.195 2.035 0.359 0.793 0.833 0.833 CB 1.396 Z: 49 43.213 2.258 0.690 0.590 0.917 0.688 CB 1.635 49 residues pruned to eliminate duplicates Z: 51 49.809 2.277 0.694 0.617 0.940 0.600 CB 1.739 51 residues pruned to eliminate duplicates 6 1.131 1.298 0.268 0.424 0.600 0.400 CB 0.554 ? Z: 15 48.269 2.329 1.104 0.858 1.000 0.786 CB 1.939 15 residues pruned to eliminate duplicates Z: 36 40.451 2.257 0.635 0.681 0.914 0.629 CA 1.716 36 residues pruned to eliminate duplicates Z: 10 10.565 1.758 0.974 0.581 0.889 0.667 CB 1.056 Z: 27 42.289 2.338 0.791 0.642 0.962 0.654 CB 1.804 27 residues pruned to eliminate duplicates 6 1.506 1.540 -0.211 0.642 0.800 0.600 CB 0.607 ? Z: 17 8.979 2.154 0.226 0.257 0.938 0.562 CB 1.199 17 residues pruned to eliminate duplicates Z: 20 36.007 2.263 0.581 0.850 1.000 0.684 CB 1.709 20 residues pruned to eliminate duplicates 6 1.575 1.304 0.168 0.294 0.600 0.400 CB 0.971 ? Z: 24 15.523 2.299 0.270 0.341 0.870 0.522 CB 1.516 24 residues pruned to eliminate duplicates Z: 13 15.252 2.120 0.780 0.531 0.917 0.667 CB 1.235 Z: 23 28.924 2.298 0.617 0.532 0.955 0.636 CB 1.686 23 residues pruned to eliminate duplicates Z: 20 22.028 2.147 0.783 0.545 0.842 0.684 CA 1.499 20 residues pruned to eliminate duplicates Z: 33 30.412 2.312 0.575 0.454 0.938 0.625 CB 1.650 33 residues pruned to eliminate duplicates Z: 19 26.077 2.287 0.507 0.646 0.944 0.722 CB 1.647 19 residues pruned to eliminate duplicates Z: 47 45.775 2.262 0.699 0.639 0.913 0.652 CB 1.688 47 residues pruned to eliminate duplicates Z: 44 24.847 2.201 0.558 0.402 0.837 0.674 CB 1.463 44 residues pruned to eliminate duplicates Z: 34 24.532 2.118 0.662 0.423 0.818 0.455 CB 1.606 34 residues pruned to eliminate duplicates Z: 14 7.469 1.996 0.078 0.338 0.923 0.615 CB 1.244 14 residues pruned to eliminate duplicates Z: 13 6.360 1.820 0.289 0.233 0.833 0.333 CA 1.282 Z: 7 5.234 1.640 0.238 0.480 0.833 0.500 C 1.288 7 residues pruned to eliminate duplicates Z: 12 7.833 1.727 0.856 0.325 0.636 0.545 CA 1.402 12 residues pruned to eliminate duplicates Z: 11 10.750 1.910 0.782 0.546 0.800 0.600 CB 1.194 11 residues pruned to eliminate duplicates Z: 27 33.295 2.191 0.799 0.573 0.962 0.769 CA 1.606 27 residues pruned to eliminate duplicates Z: 22 27.386 2.154 0.718 0.517 0.952 0.667 CB 1.668 22 residues pruned to eliminate duplicates 6 1.316 1.106 0.427 0.300 1.000 0.400 CB 0.467 ? Z: 34 28.367 2.237 0.438 0.484 0.939 0.576 CB 1.661 47 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 13.071 2.103 0.713 0.478 0.769 0.538 CB 1.338 14 residues pruned to eliminate duplicates Z: 13 14.414 2.156 0.654 0.480 0.833 0.583 CB 1.429 13 residues pruned to eliminate duplicates Z: 6 6.202 1.412 1.111 0.404 1.000 0.800 C 1.030 6 residues pruned to eliminate duplicates Z: 22 13.351 2.020 0.467 0.435 0.810 0.619 CB 1.299 21 residues pruned to eliminate duplicates Z: 6 5.715 1.861 0.538 0.260 0.800 0.600 C 1.469 6 residues pruned to eliminate duplicates Z: 12 11.374 2.131 0.628 0.348 0.727 0.545 CB 1.603 13 residues pruned to eliminate duplicates Z: 6 8.175 1.851 0.156 0.654 1.000 0.200 CB 1.480 6 residues pruned to eliminate duplicates Z: 7 8.814 1.690 0.537 0.575 1.000 0.333 CB 1.288 7 residues pruned to eliminate duplicates Z: 58 45.936 2.241 0.611 0.545 0.982 0.614 CB 1.643 58 residues pruned to eliminate duplicates Z: 36 47.273 2.331 0.683 0.698 0.971 0.743 CA 1.750 36 residues pruned to eliminate duplicates Z: 46 55.919 2.369 0.758 0.621 0.978 0.622 CB 1.826 46 residues pruned to eliminate duplicates Z: 58 45.426 2.265 0.634 0.535 0.930 0.632 CB 1.689 58 residues pruned to eliminate duplicates Z: 37 46.328 2.301 0.718 0.687 0.917 0.667 CB 1.795 37 residues pruned to eliminate duplicates Z: 83 52.326 2.245 0.602 0.547 0.939 0.646 CB 1.634 83 residues pruned to eliminate duplicates Z: 30 46.126 2.389 0.883 0.745 0.897 0.621 CA 1.706 30 residues pruned to eliminate duplicates Z: 53 48.995 2.341 0.638 0.569 0.942 0.654 CB 1.760 53 residues pruned to eliminate duplicates Z: 55 47.947 2.296 0.702 0.537 0.944 0.481 CB 1.704 55 residues pruned to eliminate duplicates Z: 37 47.415 2.293 0.749 0.685 0.944 0.694 CA 1.762 37 residues pruned to eliminate duplicates Z: 35 49.515 2.357 0.809 0.675 0.941 0.735 CA 1.801 35 residues pruned to eliminate duplicates Z: 56 50.899 2.320 0.636 0.560 0.964 0.564 CB 1.770 56 residues pruned to eliminate duplicates Z: 37 44.722 2.288 0.758 0.685 0.917 0.722 CA 1.706 37 residues pruned to eliminate duplicates Z: 76 60.949 2.332 0.656 0.595 0.960 0.613 CB 1.733 76 residues pruned to eliminate duplicates Z: 47 55.527 2.345 0.716 0.632 1.000 0.674 CB 1.797 47 residues pruned to eliminate duplicates Z: 37 44.757 2.285 0.711 0.674 0.944 0.694 CA 1.720 37 residues pruned to eliminate duplicates Z: 36 50.081 2.269 0.874 0.669 0.943 0.686 CB 1.806 36 residues pruned to eliminate duplicates Z: 57 48.769 2.298 0.602 0.543 0.964 0.571 CB 1.760 57 residues pruned to eliminate duplicates Z: 36 50.963 2.332 0.810 0.690 0.971 0.629 CA 1.765 36 residues pruned to eliminate duplicates Z: 20 43.655 2.415 0.795 0.825 1.000 0.789 CA 1.743 20 residues pruned to eliminate duplicates Z: 46 50.534 2.322 0.750 0.637 0.933 0.578 CA 1.747 46 residues pruned to eliminate duplicates Z: 38 49.042 2.241 0.836 0.669 0.973 0.622 CB 1.723 38 residues pruned to eliminate duplicates Z: 76 61.113 2.328 0.697 0.605 0.947 0.600 CB 1.707 76 residues pruned to eliminate duplicates Z: 81 56.792 2.261 0.616 0.575 0.963 0.637 CB 1.680 81 residues pruned to eliminate duplicates Z: 56 47.879 2.313 0.639 0.536 0.964 0.582 CB 1.706 56 residues pruned to eliminate duplicates Z: 37 48.234 2.306 0.792 0.679 0.917 0.694 CB 1.799 37 residues pruned to eliminate duplicates Z: 35 48.741 2.357 0.793 0.669 0.971 0.706 CA 1.743 35 residues pruned to eliminate duplicates Z: 59 46.560 2.280 0.625 0.533 0.948 0.690 CB 1.684 59 residues pruned to eliminate duplicates Z: 54 55.072 2.335 0.762 0.553 0.981 0.547 CB 1.779 54 residues pruned to eliminate duplicates Z: 53 52.996 2.348 0.762 0.536 0.962 0.635 CB 1.784 53 residues pruned to eliminate duplicates Z: 77 54.211 2.307 0.625 0.582 0.934 0.526 CB 1.641 77 residues pruned to eliminate duplicates Z: 44 49.585 2.311 0.735 0.639 0.953 0.605 CA 1.737 44 residues pruned to eliminate duplicates Z: 56 47.228 2.293 0.620 0.535 0.964 0.491 CB 1.719 56 residues pruned to eliminate duplicates Z: 55 51.127 2.327 0.648 0.555 0.981 0.556 CB 1.753 55 residues pruned to eliminate duplicates Z: 81 51.943 2.227 0.700 0.562 0.925 0.588 CB 1.562 81 residues pruned to eliminate duplicates Z: 20 14.459 2.259 0.341 0.267 0.895 0.316 CB 1.595 20 residues pruned to eliminate duplicates Z: 54 46.072 2.315 0.577 0.559 0.943 0.566 CB 1.736 54 residues pruned to eliminate duplicates Z: 55 47.978 2.318 0.657 0.546 0.926 0.556 CB 1.755 55 residues pruned to eliminate duplicates Z: 56 40.643 2.265 0.584 0.530 0.891 0.545 CB 1.664 56 residues pruned to eliminate duplicates Z: 58 44.834 2.245 0.665 0.518 0.930 0.596 CB 1.679 58 residues pruned to eliminate duplicates Z: 54 47.283 2.309 0.628 0.573 0.925 0.585 CB 1.742 54 residues pruned to eliminate duplicates Z: 64 45.821 2.301 0.543 0.553 0.937 0.571 CB 1.649 64 residues pruned to eliminate duplicates Z: 58 48.638 2.258 0.644 0.524 0.965 0.526 CB 1.755 58 residues pruned to eliminate duplicates Z: 96 54.866 2.212 0.640 0.543 0.958 0.621 CB 1.554 96 residues pruned to eliminate duplicates Z: 20 12.691 2.226 0.272 0.340 0.789 0.421 CB 1.550 20 residues pruned to eliminate duplicates Z: 12 5.613 2.001 0.084 0.129 0.909 0.364 CB 1.364 Z: 6 2.892 1.273 0.222 0.517 0.800 0.600 CA 1.022 6 residues pruned to eliminate duplicates Z: 33 26.783 2.143 0.634 0.542 0.906 0.500 CB 1.431 45 residues pruned to eliminate duplicates Z: 23 32.895 2.222 0.750 0.707 1.000 0.545 CB 1.494 23 residues pruned to eliminate duplicates Z: 27 27.376 2.170 0.591 0.579 0.962 0.692 CB 1.499 27 residues pruned to eliminate duplicates Z: 23 26.976 2.328 0.500 0.651 0.909 0.500 CB 1.574 23 residues pruned to eliminate duplicates Z: 22 29.811 2.286 0.659 0.674 0.952 0.571 CB 1.534 22 residues pruned to eliminate duplicates Z: 22 33.886 2.311 0.628 0.732 1.000 0.524 CB 1.595 22 residues pruned to eliminate duplicates Z: 33 33.301 2.128 0.722 0.654 0.969 0.688 CB 1.437 33 residues pruned to eliminate duplicates Z: 38 30.199 2.087 0.688 0.587 0.946 0.676 CB 1.370 38 residues pruned to eliminate duplicates Z: 33 31.915 2.163 0.667 0.654 0.938 0.719 CB 1.447 33 residues pruned to eliminate duplicates Z: 45 29.987 2.045 0.662 0.549 0.955 0.591 CB 1.329 45 residues pruned to eliminate duplicates Z: 28 29.130 2.191 0.737 0.597 0.889 0.704 CB 1.510 28 residues pruned to eliminate duplicates Z: 22 30.347 2.330 0.619 0.678 0.905 0.619 CB 1.646 22 residues pruned to eliminate duplicates Z: 25 31.754 2.268 0.549 0.641 0.958 0.583 CB 1.688 25 residues pruned to eliminate duplicates Z: 29 30.161 2.138 0.611 0.640 0.929 0.607 CB 1.563 29 residues pruned to eliminate duplicates Z: 101 56.005 2.185 0.684 0.552 0.930 0.600 CB 1.555 89 residues pruned to eliminate duplicates Z: 15 27.083 2.223 0.625 0.791 0.929 0.786 CA 1.671 15 residues pruned to eliminate duplicates Z: 22 34.464 2.320 0.607 0.703 1.000 0.810 CB 1.677 22 residues pruned to eliminate duplicates Z: 65 58.930 2.275 0.741 0.641 0.938 0.641 CB 1.739 65 residues pruned to eliminate duplicates Z: 42 30.490 2.087 0.602 0.575 0.951 0.610 CB 1.393 42 residues pruned to eliminate duplicates Z: 21 35.971 2.316 0.839 0.680 0.950 0.650 CB 1.686 21 residues pruned to eliminate duplicates Z: 58 56.651 2.312 0.686 0.671 0.947 0.632 CA 1.736 58 residues pruned to eliminate duplicates Z: 111 75.099 2.353 0.727 0.577 0.955 0.664 CB 1.713 111 residues pruned to eliminate duplicates Z: 57 39.460 2.275 0.578 0.508 0.893 0.607 CB 1.632 57 residues pruned to eliminate duplicates Z: 49 50.831 2.335 0.713 0.615 0.938 0.667 CB 1.755 49 residues pruned to eliminate duplicates Z: 37 44.308 2.286 0.705 0.680 0.917 0.583 CA 1.751 37 residues pruned to eliminate duplicates Z: 58 43.455 2.293 0.544 0.533 0.930 0.614 CB 1.691 58 residues pruned to eliminate duplicates Z: 39 47.842 2.238 0.789 0.659 0.974 0.684 CB 1.718 39 residues pruned to eliminate duplicates Z: 37 52.296 2.284 0.970 0.690 0.944 0.722 CA 1.724 37 residues pruned to eliminate duplicates Z: 30 47.307 2.358 0.774 0.665 1.000 0.793 CA 1.803 30 residues pruned to eliminate duplicates Z: 98 64.668 2.359 0.667 0.559 0.907 0.680 CB 1.738 98 residues pruned to eliminate duplicates Z: 37 44.926 2.308 0.664 0.665 0.944 0.750 CA 1.772 37 residues pruned to eliminate duplicates Z: 29 44.213 2.342 0.774 0.656 0.964 0.500 CB 1.804 29 residues pruned to eliminate duplicates Z: 37 47.344 2.297 0.746 0.669 0.944 0.667 CB 1.782 37 residues pruned to eliminate duplicates Z: 38 45.572 2.284 0.785 0.662 0.892 0.703 CA 1.773 38 residues pruned to eliminate duplicates Z: 26 27.174 2.197 0.607 0.469 0.960 0.560 CB 1.653 26 residues pruned to eliminate duplicates Z: 39 41.509 2.282 0.717 0.637 0.868 0.658 CA 1.741 39 residues pruned to eliminate duplicates Z: 38 40.496 2.283 0.625 0.649 0.892 0.568 CA 1.751 38 residues pruned to eliminate duplicates Z: 30 42.135 2.327 0.680 0.650 0.966 0.690 CB 1.802 30 residues pruned to eliminate duplicates Z: 29 38.905 2.348 0.751 0.616 0.893 0.714 CA 1.794 29 residues pruned to eliminate duplicates Z: 30 39.493 2.315 0.766 0.623 0.931 0.655 CB 1.716 30 residues pruned to eliminate duplicates Z: 39 40.829 2.262 0.592 0.613 0.947 0.579 CB 1.743 39 residues pruned to eliminate duplicates Z: 75 48.132 2.259 0.585 0.545 0.919 0.595 CB 1.627 75 residues pruned to eliminate duplicates Z: 58 41.154 2.313 0.532 0.494 0.912 0.579 CB 1.696 58 residues pruned to eliminate duplicates Z: 48 48.629 2.295 0.739 0.590 0.915 0.660 CA 1.782 48 residues pruned to eliminate duplicates Z: 37 45.720 2.297 0.707 0.661 0.944 0.667 CA 1.772 37 residues pruned to eliminate duplicates Z: 37 46.799 2.292 0.705 0.666 0.972 0.694 CB 1.761 37 residues pruned to eliminate duplicates Z: 48 46.028 2.330 0.629 0.586 0.936 0.617 CB 1.739 48 residues pruned to eliminate duplicates Z: 56 44.259 2.329 0.537 0.535 0.927 0.545 CB 1.737 56 residues pruned to eliminate duplicates Z: 37 50.396 2.331 0.797 0.669 0.944 0.639 CA 1.817 37 residues pruned to eliminate duplicates Z: 37 49.646 2.298 0.821 0.672 0.917 0.722 CA 1.839 37 residues pruned to eliminate duplicates Z: 38 48.907 2.301 0.832 0.633 0.946 0.595 CB 1.780 38 residues pruned to eliminate duplicates Z: 49 53.487 2.329 0.763 0.611 0.958 0.583 CB 1.765 49 residues pruned to eliminate duplicates Z: 38 46.864 2.258 0.927 0.646 0.919 0.541 CB 1.681 38 residues pruned to eliminate duplicates Z: 37 50.125 2.297 0.828 0.656 0.944 0.583 CB 1.821 37 residues pruned to eliminate duplicates Z: 37 51.708 2.304 0.920 0.685 0.917 0.583 CA 1.793 37 residues pruned to eliminate duplicates Z: 52 44.932 2.282 0.659 0.541 0.941 0.588 CB 1.696 52 residues pruned to eliminate duplicates Z: 38 47.256 2.299 0.781 0.646 0.919 0.568 CB 1.802 38 residues pruned to eliminate duplicates Z: 55 46.890 2.319 0.595 0.527 0.963 0.500 CB 1.744 55 residues pruned to eliminate duplicates Z: 57 44.653 2.300 0.537 0.530 0.964 0.625 CB 1.701 57 residues pruned to eliminate duplicates Z: 58 44.020 2.323 0.550 0.502 0.965 0.632 CB 1.676 58 residues pruned to eliminate duplicates Z: 57 47.557 2.322 0.597 0.524 0.964 0.589 CB 1.735 57 residues pruned to eliminate duplicates Z: 78 58.653 2.321 0.687 0.563 0.961 0.545 CB 1.671 78 residues pruned to eliminate duplicates Z: 78 56.749 2.330 0.672 0.549 0.935 0.675 CB 1.693 78 residues pruned to eliminate duplicates Z: 65 39.902 2.225 0.513 0.489 0.938 0.594 CB 1.597 65 residues pruned to eliminate duplicates Z: 58 45.103 2.298 0.597 0.530 0.930 0.632 CB 1.700 58 residues pruned to eliminate duplicates Z: 56 43.229 2.321 0.533 0.531 0.927 0.582 CB 1.713 56 residues pruned to eliminate duplicates Z: 105 65.684 2.312 0.664 0.528 0.952 0.615 CB 1.710 105 residues pruned to eliminate duplicates Z: 17 9.633 2.031 0.163 0.280 0.938 0.688 CB 1.395 17 residues pruned to eliminate duplicates Z: 71 47.719 2.249 0.589 0.510 0.957 0.600 CB 1.652 71 residues pruned to eliminate duplicates Z: 24 12.312 2.257 0.208 0.241 0.826 0.522 CB 1.539 24 residues pruned to eliminate duplicates Z: 44 41.564 2.318 0.611 0.536 0.907 0.581 CB 1.806 44 residues pruned to eliminate duplicates Z: 54 49.272 2.343 0.647 0.562 0.943 0.660 CB 1.750 54 residues pruned to eliminate duplicates Z: 53 46.262 2.350 0.593 0.552 0.923 0.519 CB 1.764 53 residues pruned to eliminate duplicates Z: 76 55.544 2.338 0.645 0.571 0.920 0.613 CB 1.691 76 residues pruned to eliminate duplicates Z: 26 10.976 2.199 0.018 0.318 0.840 0.480 CB 1.427 26 residues pruned to eliminate duplicates Z: 57 41.340 2.298 0.555 0.531 0.893 0.661 CB 1.680 57 residues pruned to eliminate duplicates Z: 19 7.738 2.146 0.259 0.162 0.778 0.333 CB 1.310 19 residues pruned to eliminate duplicates Z: 100 64.846 2.340 0.631 0.557 0.939 0.596 CB 1.720 100 residues pruned to eliminate duplicates Z: 36 45.048 2.361 0.769 0.599 0.943 0.743 CA 1.759 36 residues pruned to eliminate duplicates Z: 60 47.204 2.252 0.750 0.563 0.898 0.627 CB 1.634 60 residues pruned to eliminate duplicates Z: 49 48.161 2.305 0.728 0.611 0.917 0.750 CB 1.713 49 residues pruned to eliminate duplicates Z: 58 50.349 2.335 0.706 0.568 0.912 0.544 CB 1.719 64 residues pruned to eliminate duplicates Z: 21 27.871 2.038 0.703 0.713 1.000 0.700 CA 1.480 21 residues pruned to eliminate duplicates Z: 46 49.328 2.330 0.812 0.607 0.889 0.667 CA 1.770 46 residues pruned to eliminate duplicates Z: 21 34.461 2.325 0.808 0.743 0.900 0.650 CA 1.638 21 residues pruned to eliminate duplicates Z: 33 43.181 2.398 0.656 0.637 0.938 0.750 CB 1.805 33 residues pruned to eliminate duplicates Z: 51 42.159 2.267 0.762 0.551 0.900 0.740 CB 1.578 51 residues pruned to eliminate duplicates Z: 47 47.786 2.304 0.851 0.598 0.870 0.652 CB 1.730 47 residues pruned to eliminate duplicates Z: 41 50.180 2.394 0.782 0.611 0.925 0.675 CA 1.810 41 residues pruned to eliminate duplicates Z: 45 46.825 2.266 0.817 0.597 0.932 0.568 CA 1.677 45 residues pruned to eliminate duplicates Z: 49 43.890 2.290 0.699 0.574 0.896 0.667 CB 1.692 49 residues pruned to eliminate duplicates Z: 34 39.669 2.312 0.688 0.616 0.909 0.758 CA 1.744 34 residues pruned to eliminate duplicates Z: 43 50.475 2.362 0.811 0.594 0.929 0.643 CB 1.791 43 residues pruned to eliminate duplicates Z: 44 51.271 2.303 0.833 0.615 0.977 0.581 CB 1.701 44 residues pruned to eliminate duplicates Z: 33 43.695 2.369 0.744 0.646 0.938 0.719 CA 1.741 33 residues pruned to eliminate duplicates Z: 46 44.308 2.296 0.638 0.626 0.911 0.644 CA 1.712 46 residues pruned to eliminate duplicates Z: 49 49.839 2.286 0.804 0.593 0.958 0.646 CB 1.665 49 residues pruned to eliminate duplicates Z: 24 28.939 2.337 0.593 0.587 0.913 0.652 CB 1.633 24 residues pruned to eliminate duplicates Z: 34 44.066 2.410 0.671 0.629 0.939 0.667 CB 1.797 34 residues pruned to eliminate duplicates Z: 42 51.998 2.391 0.760 0.627 0.951 0.585 CB 1.800 42 residues pruned to eliminate duplicates Z: 30 28.957 2.244 0.762 0.432 0.862 0.552 CB 1.692 30 residues pruned to eliminate duplicates Z: 35 37.588 2.296 0.706 0.581 0.882 0.647 CB 1.726 35 residues pruned to eliminate duplicates Z: 42 48.568 2.325 0.767 0.614 0.927 0.585 CA 1.788 42 residues pruned to eliminate duplicates Z: 35 39.106 2.292 0.742 0.598 0.941 0.676 CB 1.625 35 residues pruned to eliminate duplicates Z: 46 42.576 2.314 0.720 0.568 0.889 0.600 CA 1.680 46 residues pruned to eliminate duplicates Z: 52 44.584 2.273 0.743 0.566 0.882 0.608 CB 1.675 52 residues pruned to eliminate duplicates Z: 48 44.056 2.314 0.676 0.583 0.894 0.574 CB 1.713 48 residues pruned to eliminate duplicates Z: 49 47.091 2.300 0.701 0.567 0.958 0.562 CB 1.699 49 residues pruned to eliminate duplicates Z: 46 49.576 2.358 0.754 0.595 0.911 0.600 CB 1.792 46 residues pruned to eliminate duplicates Z: 47 49.438 2.345 0.782 0.591 0.913 0.674 CA 1.751 47 residues pruned to eliminate duplicates Z: 61 42.237 2.241 0.616 0.520 0.883 0.517 CA 1.671 61 residues pruned to eliminate duplicates Z: 43 44.057 2.307 0.680 0.619 0.929 0.595 CB 1.688 43 residues pruned to eliminate duplicates Z: 115 64.927 2.315 0.679 0.536 0.895 0.596 CB 1.688 114 residues pruned to eliminate duplicates Z: 10 20.690 2.108 0.745 0.804 0.889 0.556 CA 1.618 10 residues pruned to eliminate duplicates Z: 26 23.485 2.115 0.681 0.456 0.880 0.400 CA 1.570 26 residues pruned to eliminate duplicates Z: 47 51.083 2.308 0.868 0.587 0.935 0.630 CB 1.719 47 residues pruned to eliminate duplicates Z: 48 49.197 2.296 0.747 0.614 0.936 0.681 CB 1.716 48 residues pruned to eliminate duplicates Z: 25 23.840 2.016 1.003 0.423 0.875 0.500 CB 1.492 19 residues pruned to eliminate duplicates Z: 10 16.542 2.172 0.554 0.685 0.889 0.333 CA 1.551 10 residues pruned to eliminate duplicates Z: 47 51.323 2.336 0.787 0.612 0.957 0.652 CB 1.703 47 residues pruned to eliminate duplicates Z: 18 15.622 1.992 0.571 0.562 0.882 0.529 CB 1.292 18 residues pruned to eliminate duplicates Z: 49 45.504 2.245 0.738 0.609 0.938 0.604 CB 1.619 49 residues pruned to eliminate duplicates Z: 47 54.914 2.359 0.833 0.617 0.957 0.609 CB 1.753 47 residues pruned to eliminate duplicates Z: 25 27.598 2.233 0.796 0.464 0.875 0.375 CB 1.665 25 residues pruned to eliminate duplicates Z: 22 17.825 2.028 0.781 0.440 0.810 0.429 CB 1.416 22 residues pruned to eliminate duplicates Z: 18 10.311 1.958 0.766 0.297 0.647 0.235 CB 1.403 18 residues pruned to eliminate duplicates Z: 13 12.153 2.019 0.575 0.393 0.833 0.333 CA 1.482 13 residues pruned to eliminate duplicates Z: 37 32.370 2.196 0.779 0.529 0.833 0.500 CA 1.610 37 residues pruned to eliminate duplicates Z: 35 21.448 2.034 0.672 0.428 0.794 0.441 CB 1.468 35 residues pruned to eliminate duplicates Z: 14 9.332 1.876 0.571 0.290 0.769 0.154 CA 1.445 14 residues pruned to eliminate duplicates Z: 14 11.864 1.979 0.714 0.328 0.846 0.154 CA 1.385 14 residues pruned to eliminate duplicates Z: 12 12.384 2.071 0.737 0.339 0.818 0.364 CA 1.513 12 residues pruned to eliminate duplicates Z: 14 13.509 1.931 0.622 0.383 0.923 0.308 CA 1.467 14 residues pruned to eliminate duplicates Z: 15 13.161 1.884 0.591 0.410 0.857 0.357 CB 1.505 15 residues pruned to eliminate duplicates 221 residues left after pruning, divided into chains as follows: A: 10 B: 20 C: 191 CC for partial structure against native data = 39.56 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.453, Connect. = 0.714 for dens.mod. cycle 1 = 0.300, Contrast = 0.514, Connect. = 0.739 for dens.mod. cycle 2 = 0.300, Contrast = 0.613, Connect. = 0.772 for dens.mod. cycle 3 = 0.300, Contrast = 0.615, Connect. = 0.774 for dens.mod. cycle 4 = 0.300, Contrast = 0.624, Connect. = 0.777 for dens.mod. cycle 5 = 0.300, Contrast = 0.625, Connect. = 0.779 for dens.mod. cycle 6 = 0.300, Contrast = 0.629, Connect. = 0.780 for dens.mod. cycle 7 = 0.300, Contrast = 0.630, Connect. = 0.782 for dens.mod. cycle 8 = 0.300, Contrast = 0.631, Connect. = 0.782 for dens.mod. cycle 9 = 0.300, Contrast = 0.630, Connect. = 0.783 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1799 peaks > 0.5 sigma used to seed fragment search Space for about 305 unique residues taking solvent into account 340 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 32.514 2.369 0.569 0.847 1.000 0.846 CB 1.801 B: 17 27.523 2.193 0.755 0.765 0.938 0.688 CB 1.508 C: 16 25.523 2.231 0.648 0.820 1.000 0.600 CB 1.358 D: 13 18.882 2.003 0.389 0.913 0.917 0.917 CA 1.512 13 residues pruned to eliminate duplicates E: 20 39.343 2.362 0.755 0.815 0.947 0.789 CB 1.748 F: 20 32.001 2.284 0.346 0.846 1.000 0.947 CB 1.775 13 residues pruned to eliminate duplicates G: 17 27.429 2.203 0.629 0.796 0.938 0.688 CA 1.574 16 residues pruned to eliminate duplicates H: 21 32.980 2.242 0.390 0.873 1.000 0.900 CA 1.723 21 residues pruned to eliminate duplicates I: 17 29.804 2.202 0.653 0.748 1.000 0.688 CA 1.641 18 residues pruned to eliminate duplicates J: 34 39.811 2.333 0.751 0.599 0.909 0.545 CB 1.699 16 residues pruned to eliminate duplicates K: 35 43.929 2.353 0.713 0.638 0.941 0.765 CB 1.746 34 residues pruned to eliminate duplicates L: 20 42.037 2.331 0.686 0.885 1.000 0.842 CB 1.773 20 residues pruned to eliminate duplicates M: 21 34.127 2.338 0.538 0.829 0.950 0.850 CB 1.680 20 residues pruned to eliminate duplicates N: 16 29.838 2.282 0.589 0.786 1.000 0.733 CB 1.653 16 residues pruned to eliminate duplicates O: 20 31.397 2.348 0.438 0.816 0.947 0.789 CA 1.710 21 residues pruned to eliminate duplicates P: 21 42.435 2.351 0.853 0.836 1.000 0.800 CB 1.631 21 residues pruned to eliminate duplicates Q: 21 42.728 2.268 0.774 0.878 1.000 0.800 CB 1.724 21 residues pruned to eliminate duplicates R: 19 40.620 2.371 0.641 0.855 0.944 0.944 CA 1.923 19 residues pruned to eliminate duplicates S: 18 18.433 2.045 0.521 0.776 0.941 0.765 CB 1.197 18 residues pruned to eliminate duplicates T: 48 48.669 2.327 0.713 0.612 0.936 0.660 CB 1.711 34 residues pruned to eliminate duplicates U: 21 34.718 2.275 0.455 0.817 1.000 0.800 CB 1.781 21 residues pruned to eliminate duplicates V: 48 47.477 2.326 0.709 0.603 0.915 0.638 CB 1.728 49 residues pruned to eliminate duplicates W: 77 60.664 2.255 0.793 0.592 0.961 0.618 CB 1.640 38 residues pruned to eliminate duplicates X: 21 31.958 2.245 0.347 0.849 1.000 0.950 CB 1.752 21 residues pruned to eliminate duplicates Y: 15 22.994 2.118 0.560 0.842 0.929 0.857 CB 1.493 15 residues pruned to eliminate duplicates Z: 21 42.285 2.324 0.883 0.857 1.000 0.850 CB 1.593 21 residues pruned to eliminate duplicates Z: 20 40.534 2.326 0.773 0.848 1.000 0.579 CB 1.673 20 residues pruned to eliminate duplicates Z: 19 44.018 2.318 0.804 0.884 1.000 0.667 CB 1.792 19 residues pruned to eliminate duplicates Z: 11 16.470 2.085 0.377 0.762 1.000 0.600 CA 1.437 11 residues pruned to eliminate duplicates Z: 20 43.213 2.292 0.775 0.859 1.000 0.895 CB 1.793 20 residues pruned to eliminate duplicates Z: 22 30.653 2.168 0.847 0.727 0.952 0.762 CB 1.429 22 residues pruned to eliminate duplicates Z: 20 41.639 2.338 0.779 0.852 1.000 0.789 CB 1.699 20 residues pruned to eliminate duplicates Z: 48 50.940 2.339 0.647 0.622 0.979 0.660 CB 1.756 48 residues pruned to eliminate duplicates Z: 16 28.887 2.417 0.211 0.860 1.000 0.800 CA 1.873 16 residues pruned to eliminate duplicates Z: 99 66.123 2.333 0.716 0.572 0.918 0.663 CB 1.695 92 residues pruned to eliminate duplicates Z: 8 11.552 2.066 0.408 0.829 0.857 0.714 CA 1.318 8 residues pruned to eliminate duplicates Z: 15 34.779 2.286 0.801 0.829 1.000 0.500 CB 1.699 15 residues pruned to eliminate duplicates Z: 56 46.969 2.278 0.664 0.544 0.945 0.527 CB 1.693 41 residues pruned to eliminate duplicates Z: 60 42.355 2.250 0.691 0.528 0.864 0.542 CB 1.632 48 residues pruned to eliminate duplicates Z: 20 34.198 2.286 0.407 0.845 1.000 0.842 CB 1.813 20 residues pruned to eliminate duplicates Z: 21 37.043 2.196 0.814 0.859 0.950 0.800 CB 1.610 21 residues pruned to eliminate duplicates Z: 36 46.615 2.278 0.695 0.685 0.971 0.743 CB 1.772 36 residues pruned to eliminate duplicates Z: 16 24.413 2.115 0.506 0.817 1.000 0.800 CB 1.502 16 residues pruned to eliminate duplicates Z: 21 39.356 2.328 0.796 0.841 0.950 0.750 CB 1.653 21 residues pruned to eliminate duplicates Z: 16 32.861 2.295 0.728 0.786 1.000 0.733 CB 1.664 16 residues pruned to eliminate duplicates Z: 36 46.718 2.298 0.688 0.699 0.971 0.771 CA 1.747 36 residues pruned to eliminate duplicates Z: 20 43.274 2.299 0.753 0.847 1.000 0.947 CA 1.829 20 residues pruned to eliminate duplicates Z: 54 50.726 2.315 0.752 0.536 0.943 0.547 CB 1.758 55 residues pruned to eliminate duplicates Z: 46 40.196 2.286 0.650 0.578 0.889 0.556 CB 1.659 46 residues pruned to eliminate duplicates Z: 43 29.017 2.220 0.587 0.485 0.857 0.476 CB 1.506 43 residues pruned to eliminate duplicates Z: 37 45.213 2.299 0.759 0.680 0.917 0.778 CA 1.723 37 residues pruned to eliminate duplicates Z: 38 45.018 2.256 0.701 0.689 0.946 0.730 CA 1.714 38 residues pruned to eliminate duplicates Z: 20 44.158 2.365 0.798 0.851 1.000 0.684 CB 1.763 20 residues pruned to eliminate duplicates Z: 10 19.851 2.147 0.716 0.824 0.889 0.556 CA 1.526 10 residues pruned to eliminate duplicates Z: 37 44.372 2.242 0.794 0.699 0.889 0.694 CB 1.725 37 residues pruned to eliminate duplicates Z: 19 44.649 2.327 1.007 0.866 0.944 0.556 CB 1.747 19 residues pruned to eliminate duplicates Z: 12 5.556 2.162 0.089 0.241 0.727 0.545 CB 1.320 12 residues pruned to eliminate duplicates Z: 58 49.918 2.306 0.759 0.538 0.947 0.632 CB 1.658 58 residues pruned to eliminate duplicates Z: 45 51.010 2.280 0.842 0.630 0.932 0.705 CB 1.739 45 residues pruned to eliminate duplicates Z: 16 19.807 2.137 0.448 0.827 0.933 0.533 CB 1.334 16 residues pruned to eliminate duplicates Z: 9 10.747 1.886 0.333 0.796 0.875 0.500 CA 1.333 Z: 13 9.388 1.958 0.778 0.315 0.750 0.583 CB 1.273 Z: 17 46.510 2.329 1.052 0.923 1.000 0.750 CB 1.710 17 residues pruned to eliminate duplicates Z: 17 22.080 2.200 0.606 0.755 0.875 0.750 CB 1.422 17 residues pruned to eliminate duplicates Z: 15 31.702 2.275 0.651 0.842 1.000 0.857 CB 1.681 15 residues pruned to eliminate duplicates Z: 21 44.555 2.258 0.828 0.860 1.000 0.750 CB 1.774 21 residues pruned to eliminate duplicates Z: 18 22.660 2.106 0.879 0.546 0.941 0.588 CA 1.411 18 residues pruned to eliminate duplicates Z: 17 26.246 2.194 0.733 0.779 1.000 0.812 CB 1.349 17 residues pruned to eliminate duplicates Z: 9 15.455 2.076 0.457 0.865 0.875 0.750 CA 1.512 9 residues pruned to eliminate duplicates Z: 9 18.074 2.116 0.798 0.860 1.000 0.875 CA 1.235 9 residues pruned to eliminate duplicates Z: 55 47.521 2.319 0.668 0.529 0.944 0.556 CB 1.720 55 residues pruned to eliminate duplicates Z: 10 13.949 2.023 0.473 0.849 1.000 1.000 CB 1.156 9 residues pruned to eliminate duplicates Z: 13 12.027 1.991 0.538 0.486 0.833 0.583 CB 1.380 13 residues pruned to eliminate duplicates Z: 21 36.070 2.267 0.700 0.840 0.950 0.650 CB 1.644 21 residues pruned to eliminate duplicates Z: 15 28.457 2.197 0.871 0.794 1.000 0.786 CB 1.429 15 residues pruned to eliminate duplicates Z: 57 46.322 2.331 0.617 0.534 0.982 0.661 CB 1.616 57 residues pruned to eliminate duplicates Z: 16 9.859 1.872 0.504 0.532 0.867 0.467 CB 1.011 16 residues pruned to eliminate duplicates Z: 13 23.285 2.086 0.639 0.861 1.000 0.750 CB 1.446 13 residues pruned to eliminate duplicates Z: 42 44.394 2.339 0.778 0.605 0.878 0.634 CB 1.718 42 residues pruned to eliminate duplicates Z: 78 58.805 2.329 0.659 0.585 0.961 0.727 CB 1.662 78 residues pruned to eliminate duplicates Z: 19 35.806 2.323 0.543 0.834 1.000 0.944 CA 1.766 19 residues pruned to eliminate duplicates Z: 9 15.728 2.018 0.593 0.902 1.000 0.875 CB 1.234 10 residues pruned to eliminate duplicates Z: 6 10.194 1.805 0.670 0.858 1.000 0.600 CA 1.114 6 residues pruned to eliminate duplicates Z: 20 35.671 2.278 0.536 0.839 1.000 0.895 CB 1.746 20 residues pruned to eliminate duplicates Z: 14 12.017 2.102 0.512 0.409 0.769 0.538 CB 1.500 12 residues pruned to eliminate duplicates Z: 45 31.148 2.302 0.450 0.500 0.932 0.659 CB 1.510 45 residues pruned to eliminate duplicates Z: 13 12.941 2.082 0.522 0.520 0.833 0.667 CB 1.387 13 residues pruned to eliminate duplicates Z: 21 16.990 2.010 0.582 0.531 0.900 0.500 CB 1.288 9 residues pruned to eliminate duplicates Z: 9 9.310 2.176 0.386 0.400 0.750 0.375 CB 1.618 9 residues pruned to eliminate duplicates Z: 8 12.924 2.211 0.127 0.849 1.000 0.857 CB 1.454 8 residues pruned to eliminate duplicates Z: 17 24.874 2.123 0.507 0.807 0.938 0.312 CB 1.587 17 residues pruned to eliminate duplicates Z: 14 16.681 2.093 0.859 0.414 0.846 0.538 CB 1.537 15 residues pruned to eliminate duplicates Z: 63 42.212 2.205 0.733 0.544 0.855 0.597 CB 1.573 63 residues pruned to eliminate duplicates Z: 24 20.238 2.326 0.540 0.273 0.913 0.522 CB 1.670 24 residues pruned to eliminate duplicates Z: 12 13.830 2.175 0.391 0.514 0.909 0.818 CB 1.495 12 residues pruned to eliminate duplicates Z: 9 11.924 1.921 0.259 0.881 1.000 1.000 CB 1.262 9 residues pruned to eliminate duplicates Z: 17 16.340 2.012 0.503 0.815 0.812 0.500 CB 1.265 17 residues pruned to eliminate duplicates Z: 26 28.588 2.111 0.811 0.554 0.960 0.640 CB 1.478 26 residues pruned to eliminate duplicates Z: 21 13.599 2.293 0.379 0.234 0.800 0.550 CB 1.638 21 residues pruned to eliminate duplicates Z: 22 17.075 2.062 0.716 0.436 0.810 0.619 CB 1.389 24 residues pruned to eliminate duplicates Z: 44 32.054 2.104 0.645 0.606 0.907 0.558 CB 1.408 77 residues pruned to eliminate duplicates Z: 8 9.005 2.080 0.644 0.434 0.714 0.571 C 1.492 Z: 49 51.774 2.332 0.803 0.612 0.958 0.646 CB 1.668 49 residues pruned to eliminate duplicates Z: 16 30.147 2.264 0.719 0.770 0.933 0.600 CB 1.687 16 residues pruned to eliminate duplicates Z: 17 29.144 2.220 0.522 0.788 1.000 0.812 CA 1.674 17 residues pruned to eliminate duplicates Z: 7 5.971 1.583 0.328 0.656 0.833 0.667 CA 1.204 7 residues pruned to eliminate duplicates Z: 14 11.207 2.009 0.602 0.485 0.846 0.538 CB 1.158 8 residues pruned to eliminate duplicates Z: 16 14.114 2.052 0.667 0.499 0.733 0.267 CB 1.455 16 residues pruned to eliminate duplicates Z: 9 15.537 2.039 0.685 0.795 1.000 0.750 CB 1.235 Z: 23 29.865 2.212 0.773 0.698 0.864 0.636 CB 1.569 23 residues pruned to eliminate duplicates Z: 108 60.090 2.218 0.732 0.547 0.879 0.551 CB 1.645 108 residues pruned to eliminate duplicates Z: 12 4.658 1.967 0.071 0.226 0.636 0.455 CB 1.442 Z: 21 40.131 2.232 0.727 0.850 1.000 0.800 CB 1.726 21 residues pruned to eliminate duplicates Z: 13 27.379 2.256 0.568 0.877 0.917 0.667 CB 1.771 13 residues pruned to eliminate duplicates Z: 16 29.344 2.246 0.628 0.811 0.933 0.733 CB 1.694 16 residues pruned to eliminate duplicates Z: 10 12.956 2.102 0.613 0.530 0.889 0.667 CB 1.391 Z: 63 47.734 2.268 0.728 0.547 0.919 0.597 CB 1.606 63 residues pruned to eliminate duplicates Z: 10 13.472 1.802 0.737 0.837 1.000 0.667 CA 1.073 10 residues pruned to eliminate duplicates Z: 18 25.844 2.145 0.640 0.773 1.000 0.882 CB 1.399 18 residues pruned to eliminate duplicates Z: 115 63.148 2.283 0.666 0.538 0.904 0.649 CB 1.658 115 residues pruned to eliminate duplicates Z: 9 9.453 1.978 0.499 0.532 0.875 0.750 CB 1.248 9 residues pruned to eliminate duplicates Z: 38 47.447 2.247 0.800 0.708 0.946 0.784 CA 1.688 38 residues pruned to eliminate duplicates Z: 21 40.689 2.293 0.652 0.881 1.000 0.850 CB 1.740 21 residues pruned to eliminate duplicates Z: 47 30.740 2.058 0.637 0.570 0.913 0.587 CB 1.377 57 residues pruned to eliminate duplicates Z: 54 43.693 2.314 0.639 0.546 0.906 0.642 CB 1.670 54 residues pruned to eliminate duplicates Z: 53 49.127 2.358 0.669 0.551 0.962 0.615 CB 1.713 53 residues pruned to eliminate duplicates Z: 11 8.115 1.715 0.627 0.439 0.800 0.400 CB 1.224 11 residues pruned to eliminate duplicates Z: 36 39.218 2.233 0.735 0.629 0.914 0.600 CA 1.657 36 residues pruned to eliminate duplicates Z: 51 34.437 2.164 0.622 0.505 0.900 0.580 CB 1.533 51 residues pruned to eliminate duplicates Z: 56 44.847 2.284 0.621 0.536 0.945 0.673 CB 1.668 68 residues pruned to eliminate duplicates Z: 19 39.020 2.353 0.518 0.863 1.000 0.833 CB 1.890 19 residues pruned to eliminate duplicates Z: 76 56.948 2.303 0.672 0.582 0.947 0.547 CB 1.667 76 residues pruned to eliminate duplicates Z: 58 37.200 2.148 0.587 0.597 0.947 0.632 CB 1.391 81 residues pruned to eliminate duplicates Z: 57 44.479 2.293 0.634 0.536 0.929 0.643 CB 1.649 57 residues pruned to eliminate duplicates Z: 58 37.444 2.341 0.481 0.478 0.895 0.614 CB 1.635 58 residues pruned to eliminate duplicates Z: 17 26.339 2.174 0.482 0.803 1.000 0.875 CB 1.568 17 residues pruned to eliminate duplicates Z: 21 29.146 2.262 0.736 0.539 0.900 0.600 CA 1.775 21 residues pruned to eliminate duplicates Z: 7 3.654 1.645 0.327 0.482 0.833 0.667 N 0.835 7 residues pruned to eliminate duplicates Z: 98 58.768 2.250 0.623 0.578 0.948 0.660 CB 1.599 98 residues pruned to eliminate duplicates Z: 76 61.197 2.291 0.733 0.616 0.973 0.573 CB 1.638 76 residues pruned to eliminate duplicates Z: 69 57.114 2.258 0.695 0.647 0.941 0.676 CB 1.676 69 residues pruned to eliminate duplicates Z: 17 20.281 2.169 0.747 0.783 0.875 0.562 CB 1.192 17 residues pruned to eliminate duplicates Z: 11 11.385 1.620 0.904 0.487 1.000 0.400 CB 1.182 10 residues pruned to eliminate duplicates Z: 11 13.447 2.033 0.215 0.898 1.000 1.000 CB 1.231 11 residues pruned to eliminate duplicates Z: 15 30.647 2.276 0.713 0.852 1.000 0.714 CB 1.554 15 residues pruned to eliminate duplicates Z: 56 46.035 2.288 0.633 0.542 0.927 0.564 CB 1.719 56 residues pruned to eliminate duplicates Z: 7 6.033 2.023 0.347 0.246 0.833 0.667 CA 1.454 Z: 8 14.004 2.075 0.314 0.804 1.000 0.714 CB 1.489 Z: 54 44.559 2.275 0.647 0.572 0.925 0.623 CB 1.649 61 residues pruned to eliminate duplicates Z: 6 3.938 1.497 -0.175 0.678 1.000 0.800 CB 1.210 Z: 48 55.702 2.298 0.815 0.643 0.979 0.660 CB 1.742 48 residues pruned to eliminate duplicates Z: 38 27.412 2.055 0.618 0.557 0.865 0.568 CB 1.482 38 residues pruned to eliminate duplicates Z: 18 24.669 2.064 0.775 0.587 0.941 0.647 CB 1.597 18 residues pruned to eliminate duplicates Z: 6 2.817 1.967 -0.055 0.367 1.000 0.400 CB 0.782 6 residues pruned to eliminate duplicates Z: 24 30.839 2.177 0.597 0.677 1.000 0.826 CA 1.572 24 residues pruned to eliminate duplicates Z: 15 8.290 1.916 0.240 0.269 0.929 0.643 CB 1.305 Z: 8 4.639 2.220 -0.014 0.201 0.857 0.714 CB 1.333 8 residues pruned to eliminate duplicates Z: 19 35.731 2.307 0.558 0.872 1.000 0.722 CB 1.707 19 residues pruned to eliminate duplicates Z: 7 5.150 1.461 0.238 0.830 0.833 0.500 C 1.049 9 residues pruned to eliminate duplicates Z: 7 3.621 1.578 0.143 0.552 0.667 0.500 C 1.169 7 residues pruned to eliminate duplicates Z: 38 38.254 2.176 0.719 0.649 0.865 0.649 CB 1.692 38 residues pruned to eliminate duplicates Z: 17 12.872 1.879 0.424 0.483 0.812 0.500 CB 1.506 17 residues pruned to eliminate duplicates Z: 7 5.518 1.610 0.676 0.450 0.833 0.500 CA 1.054 Z: 34 31.818 2.169 0.723 0.637 0.970 0.667 CB 1.345 34 residues pruned to eliminate duplicates Z: 50 51.869 2.290 0.694 0.638 0.980 0.653 CB 1.714 50 residues pruned to eliminate duplicates Z: 9 14.939 1.975 0.461 0.844 1.000 1.000 CA 1.362 8 residues pruned to eliminate duplicates Z: 16 14.238 1.854 0.716 0.780 0.933 0.667 CB 0.968 16 residues pruned to eliminate duplicates Z: 55 45.182 2.267 0.712 0.558 0.889 0.556 CB 1.685 55 residues pruned to eliminate duplicates Z: 10 6.306 2.003 0.285 0.204 0.778 0.333 CB 1.490 10 residues pruned to eliminate duplicates Z: 16 24.499 2.106 0.697 0.797 1.000 0.667 CA 1.365 16 residues pruned to eliminate duplicates Z: 28 18.099 2.059 0.487 0.504 0.778 0.444 CA 1.457 28 residues pruned to eliminate duplicates Z: 19 20.289 2.035 0.660 0.471 0.944 0.667 CA 1.543 19 residues pruned to eliminate duplicates Z: 9 15.279 1.913 0.412 0.899 1.000 1.000 CB 1.430 9 residues pruned to eliminate duplicates Z: 16 34.990 2.268 0.724 0.848 1.000 0.867 CB 1.714 16 residues pruned to eliminate duplicates Z: 15 20.094 2.167 0.643 0.794 0.929 0.857 CB 1.256 15 residues pruned to eliminate duplicates Z: 17 23.845 2.127 0.658 0.647 0.938 0.688 CA 1.572 17 residues pruned to eliminate duplicates Z: 50 45.026 2.189 0.768 0.595 0.918 0.633 CB 1.652 50 residues pruned to eliminate duplicates Z: 6 7.425 1.501 0.816 0.434 1.000 0.200 O 1.304 Z: 6 3.850 1.601 0.609 0.299 0.800 0.400 CB 1.046 Z: 25 33.609 2.156 0.757 0.586 1.000 0.417 CB 1.668 25 residues pruned to eliminate duplicates Z: 22 15.514 1.924 0.473 0.527 0.952 0.619 CB 1.221 9 residues pruned to eliminate duplicates Z: 9 19.906 2.029 0.676 0.916 1.000 1.000 CA 1.462 9 residues pruned to eliminate duplicates Z: 8 5.723 1.908 0.568 0.275 0.857 0.571 CA 1.089 8 residues pruned to eliminate duplicates Z: 9 7.472 1.628 0.644 0.544 0.875 0.500 CB 1.080 8 residues pruned to eliminate duplicates Z: 20 32.087 2.308 0.380 0.846 1.000 0.895 CB 1.718 20 residues pruned to eliminate duplicates Z: 57 36.936 2.250 0.563 0.534 0.893 0.571 CB 1.520 57 residues pruned to eliminate duplicates Z: 14 21.424 2.041 1.008 0.823 0.923 0.769 CB 1.186 14 residues pruned to eliminate duplicates Z: 32 22.358 2.026 0.800 0.557 0.903 0.677 CB 1.153 21 residues pruned to eliminate duplicates Z: 6 9.604 1.526 0.595 0.829 1.000 0.800 CB 1.328 6 residues pruned to eliminate duplicates 6 1.731 1.123 0.627 0.442 0.800 0.400 N 0.562 ? Z: 19 41.292 2.298 0.846 0.850 0.944 0.667 CA 1.800 19 residues pruned to eliminate duplicates Z: 57 41.428 2.290 0.536 0.555 0.946 0.661 CB 1.576 57 residues pruned to eliminate duplicates Z: 6 3.585 1.468 0.286 0.477 1.000 1.000 C 0.869 Z: 26 27.235 2.172 0.715 0.537 0.880 0.560 CB 1.603 32 residues pruned to eliminate duplicates Z: 20 35.439 2.214 0.689 0.873 0.947 0.842 CB 1.671 20 residues pruned to eliminate duplicates 6 1.627 1.422 -0.370 0.643 1.000 1.000 C 0.711 ? Z: 56 50.429 2.322 0.715 0.548 0.964 0.618 CB 1.690 56 residues pruned to eliminate duplicates Z: 60 43.592 2.196 0.751 0.582 0.881 0.678 CB 1.548 60 residues pruned to eliminate duplicates Z: 16 17.242 2.109 0.758 0.434 0.867 0.533 CB 1.485 16 residues pruned to eliminate duplicates Z: 7 9.490 2.080 0.597 0.510 0.833 0.667 CB 1.386 7 residues pruned to eliminate duplicates Z: 12 10.243 1.987 0.572 0.506 0.909 0.636 CB 1.081 14 residues pruned to eliminate duplicates Z: 11 14.142 1.939 0.751 0.637 1.000 0.800 CB 1.159 10 residues pruned to eliminate duplicates Z: 10 3.031 1.593 0.314 0.326 0.778 0.444 CB 0.752 Z: 14 26.524 2.202 0.588 0.791 0.923 0.615 CB 1.765 14 residues pruned to eliminate duplicates Z: 18 8.324 2.143 0.171 0.199 0.941 0.471 CB 1.223 18 residues pruned to eliminate duplicates Z: 7 6.783 1.976 0.251 0.396 0.833 0.667 CB 1.501 7 residues pruned to eliminate duplicates Z: 9 5.885 1.653 0.375 0.489 0.750 0.625 C 1.234 9 residues pruned to eliminate duplicates Z: 15 20.610 2.108 0.578 0.802 0.929 0.786 CA 1.369 15 residues pruned to eliminate duplicates Z: 13 15.101 2.147 0.236 0.668 0.917 0.833 CA 1.535 13 residues pruned to eliminate duplicates Z: 20 17.269 2.033 0.594 0.541 0.947 0.474 CB 1.239 20 residues pruned to eliminate duplicates Z: 40 50.241 2.267 0.800 0.678 0.974 0.692 CB 1.718 40 residues pruned to eliminate duplicates Z: 99 62.648 2.340 0.606 0.559 0.959 0.694 CB 1.657 99 residues pruned to eliminate duplicates Z: 73 56.936 2.290 0.694 0.614 0.958 0.625 CB 1.620 52 residues pruned to eliminate duplicates Z: 6 3.228 1.445 0.617 0.331 0.800 0.400 C 0.929 Z: 9 11.618 1.909 0.513 0.530 0.875 0.500 CB 1.579 9 residues pruned to eliminate duplicates Z: 10 11.647 1.978 0.511 0.690 0.889 0.667 CB 1.228 10 residues pruned to eliminate duplicates Z: 23 27.676 2.136 0.896 0.531 0.864 0.682 CB 1.637 23 residues pruned to eliminate duplicates Z: 33 47.471 2.299 0.778 0.655 1.000 0.688 CB 1.777 33 residues pruned to eliminate duplicates Z: 20 23.773 2.129 0.531 0.699 0.895 0.684 CB 1.561 20 residues pruned to eliminate duplicates Z: 11 3.832 1.746 0.360 0.207 0.600 0.400 CB 1.203 11 residues pruned to eliminate duplicates Z: 10 15.058 2.054 1.058 0.630 0.889 0.889 CB 1.182 10 residues pruned to eliminate duplicates Z: 9 10.325 1.991 -0.055 0.729 1.000 0.875 CA 1.578 9 residues pruned to eliminate duplicates Z: 12 15.005 2.071 0.678 0.600 0.909 0.545 CB 1.302 12 residues pruned to eliminate duplicates Z: 7 2.768 1.623 -0.125 0.465 1.000 0.500 CB 0.825 7 residues pruned to eliminate duplicates Z: 29 39.772 2.262 0.839 0.644 0.929 0.571 CB 1.701 29 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 14.226 2.031 0.919 0.514 0.900 0.600 CB 1.266 11 residues pruned to eliminate duplicates Z: 6 6.788 1.527 1.056 0.353 1.000 0.800 N 1.134 6 residues pruned to eliminate duplicates Z: 33 33.526 2.209 0.634 0.630 0.969 0.625 CB 1.499 33 residues pruned to eliminate duplicates Z: 42 33.321 2.133 0.624 0.611 0.927 0.610 CB 1.459 42 residues pruned to eliminate duplicates Z: 31 32.429 2.206 0.641 0.665 0.967 0.733 CB 1.452 31 residues pruned to eliminate duplicates Z: 38 26.499 2.133 0.532 0.576 0.919 0.541 CB 1.348 38 residues pruned to eliminate duplicates Z: 12 9.952 1.847 0.415 0.527 0.909 0.727 CA 1.230 12 residues pruned to eliminate duplicates Z: 9 14.499 2.095 0.422 0.661 1.000 0.500 CA 1.482 9 residues pruned to eliminate duplicates Z: 15 15.171 1.991 0.638 0.516 0.857 0.571 CB 1.427 15 residues pruned to eliminate duplicates Z: 13 7.981 1.800 0.537 0.438 0.833 0.667 CB 1.065 13 residues pruned to eliminate duplicates Z: 9 16.107 2.116 0.492 0.644 1.000 0.750 CB 1.576 9 residues pruned to eliminate duplicates Z: 44 32.884 2.172 0.657 0.580 0.907 0.651 CB 1.422 44 residues pruned to eliminate duplicates Z: 15 14.387 2.000 0.512 0.510 1.000 0.500 CB 1.259 15 residues pruned to eliminate duplicates Z: 29 17.002 2.033 0.584 0.462 0.786 0.464 CB 1.321 29 residues pruned to eliminate duplicates Z: 21 18.165 2.158 0.515 0.462 0.900 0.500 CB 1.434 21 residues pruned to eliminate duplicates Z: 12 15.917 2.221 0.677 0.445 0.818 0.727 CB 1.666 12 residues pruned to eliminate duplicates Z: 15 11.910 2.034 0.702 0.473 0.786 0.571 CB 1.203 15 residues pruned to eliminate duplicates Z: 21 16.742 2.088 0.729 0.483 0.800 0.450 CB 1.319 21 residues pruned to eliminate duplicates Z: 12 16.447 2.222 0.865 0.418 0.818 0.818 CB 1.593 12 residues pruned to eliminate duplicates Z: 22 17.447 2.140 0.566 0.449 0.857 0.524 CB 1.397 22 residues pruned to eliminate duplicates Z: 13 14.139 2.134 0.603 0.452 0.833 0.583 CB 1.505 13 residues pruned to eliminate duplicates Z: 23 18.149 2.101 0.516 0.544 0.864 0.500 CB 1.348 23 residues pruned to eliminate duplicates Z: 8 8.699 2.148 0.618 0.348 0.714 0.429 CB 1.562 8 residues pruned to eliminate duplicates Z: 16 13.303 2.130 0.573 0.313 0.867 0.467 CB 1.455 16 residues pruned to eliminate duplicates Z: 18 25.534 2.179 0.763 0.553 0.941 0.647 CB 1.627 18 residues pruned to eliminate duplicates Z: 38 44.750 2.269 0.757 0.663 0.919 0.703 CB 1.727 38 residues pruned to eliminate duplicates Z: 56 49.415 2.319 0.724 0.539 0.945 0.618 CB 1.697 56 residues pruned to eliminate duplicates Z: 35 48.556 2.324 0.866 0.673 0.912 0.559 CA 1.796 35 residues pruned to eliminate duplicates Z: 58 44.229 2.233 0.723 0.501 0.895 0.579 CB 1.701 58 residues pruned to eliminate duplicates Z: 76 54.879 2.274 0.765 0.575 0.867 0.547 CB 1.695 76 residues pruned to eliminate duplicates Z: 34 44.320 2.328 0.755 0.673 0.909 0.727 CA 1.771 34 residues pruned to eliminate duplicates Z: 58 42.538 2.226 0.623 0.518 0.930 0.614 CB 1.648 58 residues pruned to eliminate duplicates Z: 36 48.978 2.260 0.784 0.699 0.971 0.686 CB 1.763 36 residues pruned to eliminate duplicates Z: 45 55.742 2.326 0.820 0.652 1.000 0.636 CB 1.724 45 residues pruned to eliminate duplicates Z: 55 50.051 2.335 0.722 0.534 0.963 0.630 CB 1.700 55 residues pruned to eliminate duplicates Z: 56 44.453 2.277 0.688 0.530 0.891 0.618 CB 1.699 56 residues pruned to eliminate duplicates Z: 55 50.687 2.328 0.742 0.526 0.981 0.574 CB 1.689 55 residues pruned to eliminate duplicates Z: 54 50.487 2.263 0.681 0.646 0.943 0.698 CA 1.687 54 residues pruned to eliminate duplicates Z: 36 52.097 2.297 0.879 0.696 0.971 0.657 CA 1.756 36 residues pruned to eliminate duplicates Z: 36 50.658 2.301 0.926 0.687 0.914 0.714 CB 1.781 36 residues pruned to eliminate duplicates Z: 60 40.394 2.226 0.559 0.502 0.949 0.525 CB 1.594 60 residues pruned to eliminate duplicates Z: 36 48.436 2.287 0.797 0.671 0.971 0.686 CA 1.752 36 residues pruned to eliminate duplicates Z: 36 50.837 2.325 0.842 0.687 0.943 0.714 CB 1.793 36 residues pruned to eliminate duplicates Z: 35 53.785 2.316 0.847 0.714 1.000 0.676 CB 1.776 35 residues pruned to eliminate duplicates Z: 36 51.193 2.312 0.909 0.683 0.943 0.743 CB 1.757 36 residues pruned to eliminate duplicates Z: 57 51.979 2.284 0.811 0.525 0.964 0.554 CB 1.700 57 residues pruned to eliminate duplicates Z: 35 52.574 2.325 0.889 0.694 0.971 0.676 CB 1.772 35 residues pruned to eliminate duplicates Z: 36 51.658 2.292 0.969 0.691 0.943 0.686 CA 1.723 36 residues pruned to eliminate duplicates Z: 53 48.898 2.319 0.750 0.555 0.923 0.558 CB 1.716 53 residues pruned to eliminate duplicates Z: 55 48.225 2.281 0.722 0.525 0.963 0.537 CB 1.693 55 residues pruned to eliminate duplicates Z: 88 55.222 2.249 0.691 0.540 0.966 0.563 CB 1.550 88 residues pruned to eliminate duplicates Z: 36 48.520 2.297 0.834 0.683 0.943 0.686 CA 1.746 36 residues pruned to eliminate duplicates Z: 37 47.068 2.283 0.843 0.670 0.917 0.722 CB 1.739 37 residues pruned to eliminate duplicates Z: 37 47.072 2.260 0.870 0.677 0.917 0.667 CA 1.720 37 residues pruned to eliminate duplicates Z: 36 49.152 2.294 0.849 0.674 0.943 0.657 CB 1.770 36 residues pruned to eliminate duplicates Z: 57 42.958 2.224 0.684 0.524 0.893 0.571 CB 1.676 57 residues pruned to eliminate duplicates Z: 37 47.289 2.266 0.860 0.690 0.917 0.694 CB 1.714 37 residues pruned to eliminate duplicates Z: 57 49.033 2.282 0.765 0.527 0.929 0.571 CB 1.706 57 residues pruned to eliminate duplicates Z: 58 50.026 2.316 0.735 0.550 0.947 0.632 CB 1.658 58 residues pruned to eliminate duplicates Z: 73 56.251 2.274 0.794 0.553 0.931 0.583 CB 1.658 73 residues pruned to eliminate duplicates Z: 57 48.636 2.275 0.691 0.523 0.964 0.518 CB 1.713 57 residues pruned to eliminate duplicates Z: 100 55.338 2.190 0.667 0.540 0.960 0.545 CB 1.526 100 residues pruned to eliminate duplicates Z: 53 53.357 2.334 0.796 0.555 0.981 0.577 CB 1.707 53 residues pruned to eliminate duplicates Z: 55 49.476 2.340 0.734 0.530 0.926 0.537 CB 1.740 55 residues pruned to eliminate duplicates Z: 57 48.133 2.290 0.760 0.524 0.911 0.589 CB 1.711 57 residues pruned to eliminate duplicates Z: 19 11.189 2.189 0.395 0.279 0.833 0.389 CB 1.331 19 residues pruned to eliminate duplicates Z: 55 51.590 2.322 0.744 0.580 0.926 0.593 CB 1.733 55 residues pruned to eliminate duplicates Z: 58 51.259 2.294 0.749 0.541 0.947 0.561 CB 1.716 58 residues pruned to eliminate duplicates Z: 57 44.776 2.283 0.619 0.545 0.929 0.625 CB 1.669 57 residues pruned to eliminate duplicates Z: 56 54.473 2.318 0.817 0.559 0.964 0.655 CB 1.708 56 residues pruned to eliminate duplicates Z: 19 12.370 1.949 0.390 0.331 0.889 0.500 CB 1.458 15 residues pruned to eliminate duplicates Z: 6 2.193 1.753 0.333 0.345 0.800 0.400 CB 0.620 6 residues pruned to eliminate duplicates Z: 56 49.555 2.304 0.714 0.527 0.964 0.564 CB 1.709 56 residues pruned to eliminate duplicates Z: 14 8.371 2.146 0.449 0.159 0.769 0.154 CB 1.474 14 residues pruned to eliminate duplicates Z: 9 5.586 1.971 0.328 0.421 0.750 0.375 CB 1.092 9 residues pruned to eliminate duplicates Z: 77 55.706 2.311 0.711 0.567 0.908 0.566 CB 1.669 77 residues pruned to eliminate duplicates Z: 43 33.357 2.166 0.658 0.570 0.929 0.595 CB 1.443 43 residues pruned to eliminate duplicates Z: 64 30.796 2.156 0.485 0.477 0.873 0.524 CB 1.421 64 residues pruned to eliminate duplicates Z: 26 25.998 2.183 0.652 0.598 0.920 0.360 CB 1.427 26 residues pruned to eliminate duplicates Z: 28 29.558 2.140 0.653 0.631 0.926 0.444 CB 1.535 28 residues pruned to eliminate duplicates Z: 20 35.453 2.281 0.810 0.746 0.947 0.632 CB 1.668 20 residues pruned to eliminate duplicates Z: 24 31.789 2.131 0.745 0.683 0.957 0.522 CB 1.576 24 residues pruned to eliminate duplicates Z: 22 35.814 2.304 0.713 0.703 1.000 0.619 CB 1.646 22 residues pruned to eliminate duplicates Z: 30 35.261 2.147 0.737 0.659 0.966 0.621 CB 1.570 30 residues pruned to eliminate duplicates Z: 31 33.663 2.234 0.725 0.641 0.933 0.733 CB 1.499 31 residues pruned to eliminate duplicates Z: 27 31.422 2.151 0.728 0.629 0.962 0.654 CB 1.528 27 residues pruned to eliminate duplicates Z: 24 31.921 2.204 0.796 0.654 0.957 0.609 CB 1.523 24 residues pruned to eliminate duplicates Z: 23 34.111 2.262 0.821 0.692 0.955 0.727 CB 1.550 23 residues pruned to eliminate duplicates Z: 23 37.487 2.250 0.721 0.727 1.000 0.682 CB 1.682 23 residues pruned to eliminate duplicates Z: 34 31.163 2.133 0.706 0.587 0.939 0.697 CB 1.459 34 residues pruned to eliminate duplicates Z: 23 33.591 2.257 0.764 0.715 0.909 0.636 CB 1.628 23 residues pruned to eliminate duplicates Z: 57 36.625 2.139 0.698 0.545 0.893 0.679 CB 1.444 57 residues pruned to eliminate duplicates Z: 20 30.871 2.303 0.691 0.675 0.947 0.789 CB 1.633 20 residues pruned to eliminate duplicates Z: 21 33.570 2.324 0.655 0.683 0.950 0.650 CB 1.737 21 residues pruned to eliminate duplicates Z: 21 31.388 2.275 0.785 0.653 0.900 0.600 CB 1.665 21 residues pruned to eliminate duplicates Z: 49 40.733 2.176 0.668 0.556 0.958 0.542 CB 1.601 49 residues pruned to eliminate duplicates Z: 57 58.152 2.299 0.700 0.664 0.964 0.679 CB 1.772 57 residues pruned to eliminate duplicates Z: 38 44.742 2.268 0.700 0.651 0.973 0.595 CA 1.704 38 residues pruned to eliminate duplicates Z: 48 47.431 2.329 0.663 0.611 0.915 0.638 CB 1.757 48 residues pruned to eliminate duplicates Z: 58 41.771 2.277 0.577 0.516 0.912 0.544 CB 1.662 58 residues pruned to eliminate duplicates Z: 38 43.284 2.289 0.666 0.663 0.919 0.703 CB 1.745 38 residues pruned to eliminate duplicates Z: 57 45.496 2.319 0.577 0.518 0.964 0.607 CB 1.695 57 residues pruned to eliminate duplicates Z: 56 45.983 2.327 0.533 0.554 0.964 0.655 CB 1.712 56 residues pruned to eliminate duplicates Z: 49 54.614 2.367 0.735 0.623 0.958 0.771 CB 1.784 49 residues pruned to eliminate duplicates Z: 40 45.230 2.226 0.799 0.642 0.923 0.667 CA 1.716 40 residues pruned to eliminate duplicates Z: 48 52.211 2.327 0.694 0.628 1.000 0.660 CB 1.713 48 residues pruned to eliminate duplicates Z: 48 37.597 2.238 0.599 0.539 0.894 0.596 CB 1.651 48 residues pruned to eliminate duplicates Z: 115 61.267 2.290 0.657 0.514 0.904 0.596 CB 1.652 115 residues pruned to eliminate duplicates Z: 37 41.527 2.275 0.598 0.693 0.944 0.833 CA 1.690 37 residues pruned to eliminate duplicates Z: 38 43.112 2.255 0.743 0.654 0.919 0.703 CA 1.701 38 residues pruned to eliminate duplicates Z: 43 42.462 2.129 0.806 0.610 0.929 0.667 CB 1.654 43 residues pruned to eliminate duplicates Z: 49 51.543 2.265 0.808 0.620 0.938 0.667 CA 1.729 49 residues pruned to eliminate duplicates Z: 103 59.988 2.319 0.591 0.548 0.912 0.647 CB 1.685 103 residues pruned to eliminate duplicates Z: 58 46.948 2.312 0.656 0.524 0.947 0.596 CB 1.675 58 residues pruned to eliminate duplicates Z: 29 47.581 2.381 0.788 0.670 1.000 0.679 CB 1.806 29 residues pruned to eliminate duplicates Z: 29 42.393 2.324 0.775 0.645 0.964 0.714 CA 1.759 29 residues pruned to eliminate duplicates Z: 39 48.577 2.276 0.745 0.657 0.974 0.684 CA 1.761 39 residues pruned to eliminate duplicates Z: 60 42.150 2.308 0.540 0.519 0.932 0.627 CB 1.626 60 residues pruned to eliminate duplicates Z: 48 46.788 2.344 0.595 0.611 0.957 0.638 CB 1.716 48 residues pruned to eliminate duplicates Z: 49 49.121 2.316 0.745 0.584 0.938 0.604 CB 1.726 49 residues pruned to eliminate duplicates Z: 38 44.009 2.251 0.709 0.657 0.946 0.676 CA 1.718 38 residues pruned to eliminate duplicates Z: 103 70.255 2.340 0.723 0.558 0.941 0.686 CB 1.732 103 residues pruned to eliminate duplicates Z: 61 46.540 2.302 0.655 0.523 0.933 0.583 CB 1.651 61 residues pruned to eliminate duplicates Z: 56 45.096 2.309 0.607 0.534 0.945 0.655 CB 1.677 56 residues pruned to eliminate duplicates Z: 37 52.024 2.302 0.919 0.689 0.944 0.778 CA 1.747 37 residues pruned to eliminate duplicates Z: 54 48.079 2.343 0.650 0.546 0.943 0.660 CB 1.731 54 residues pruned to eliminate duplicates Z: 56 48.405 2.337 0.673 0.537 0.945 0.655 CB 1.702 56 residues pruned to eliminate duplicates Z: 57 44.216 2.302 0.615 0.518 0.929 0.643 CB 1.680 57 residues pruned to eliminate duplicates Z: 57 45.429 2.316 0.621 0.526 0.946 0.607 CB 1.665 57 residues pruned to eliminate duplicates Z: 40 43.742 2.232 0.775 0.627 0.923 0.564 CA 1.699 40 residues pruned to eliminate duplicates Z: 49 45.637 2.322 0.682 0.592 0.896 0.667 CB 1.725 49 residues pruned to eliminate duplicates Z: 151 81.964 2.314 0.679 0.592 0.967 0.633 CB 1.633 151 residues pruned to eliminate duplicates Z: 48 50.339 2.336 0.759 0.613 0.915 0.660 CB 1.755 48 residues pruned to eliminate duplicates Z: 48 51.066 2.353 0.724 0.598 0.957 0.617 CB 1.747 48 residues pruned to eliminate duplicates Z: 48 50.051 2.322 0.749 0.598 0.957 0.638 CB 1.711 48 residues pruned to eliminate duplicates Z: 57 44.404 2.322 0.615 0.509 0.946 0.607 CB 1.657 57 residues pruned to eliminate duplicates Z: 57 43.704 2.341 0.528 0.524 0.964 0.607 CB 1.654 57 residues pruned to eliminate duplicates Z: 75 55.948 2.306 0.660 0.573 0.919 0.622 CB 1.723 75 residues pruned to eliminate duplicates Z: 20 10.184 2.064 0.238 0.278 0.895 0.421 CB 1.314 20 residues pruned to eliminate duplicates Z: 56 47.986 2.346 0.611 0.549 0.945 0.655 CB 1.725 56 residues pruned to eliminate duplicates Z: 78 52.924 2.314 0.598 0.568 0.948 0.597 CB 1.610 78 residues pruned to eliminate duplicates Z: 57 46.286 2.319 0.668 0.532 0.946 0.679 CB 1.637 57 residues pruned to eliminate duplicates Z: 56 46.877 2.342 0.588 0.533 0.964 0.618 CB 1.707 56 residues pruned to eliminate duplicates Z: 55 46.476 2.360 0.592 0.557 0.944 0.685 CB 1.685 55 residues pruned to eliminate duplicates Z: 56 41.499 2.326 0.502 0.541 0.927 0.655 CB 1.660 56 residues pruned to eliminate duplicates Z: 57 39.185 2.287 0.586 0.504 0.875 0.643 CB 1.643 57 residues pruned to eliminate duplicates Z: 103 62.996 2.303 0.693 0.536 0.941 0.618 CB 1.640 103 residues pruned to eliminate duplicates Z: 57 43.176 2.295 0.638 0.547 0.911 0.643 CB 1.609 57 residues pruned to eliminate duplicates Z: 99 62.493 2.312 0.689 0.564 0.918 0.633 CB 1.653 99 residues pruned to eliminate duplicates Z: 77 55.335 2.328 0.643 0.563 0.934 0.711 CB 1.672 77 residues pruned to eliminate duplicates Z: 7 5.228 2.229 0.008 0.169 0.833 0.667 CB 1.706 7 residues pruned to eliminate duplicates Z: 31 30.597 2.310 0.669 0.545 0.900 0.767 CB 1.541 31 residues pruned to eliminate duplicates Z: 64 38.568 2.173 0.649 0.490 0.889 0.587 CB 1.541 64 residues pruned to eliminate duplicates Z: 23 33.184 2.247 0.868 0.685 0.909 0.818 CB 1.565 23 residues pruned to eliminate duplicates Z: 35 41.927 2.373 0.616 0.628 0.941 0.824 CB 1.766 35 residues pruned to eliminate duplicates Z: 23 35.381 2.281 0.899 0.711 0.955 0.773 CB 1.507 23 residues pruned to eliminate duplicates Z: 22 35.167 2.291 0.816 0.709 0.905 0.762 CA 1.687 22 residues pruned to eliminate duplicates Z: 48 44.614 2.250 0.692 0.620 0.936 0.617 CB 1.630 48 residues pruned to eliminate duplicates Z: 82 69.610 2.324 0.804 0.617 0.938 0.691 CB 1.760 82 residues pruned to eliminate duplicates Z: 45 46.869 2.286 0.845 0.590 0.909 0.614 CA 1.691 45 residues pruned to eliminate duplicates Z: 58 45.929 2.301 0.670 0.558 0.877 0.561 CB 1.705 58 residues pruned to eliminate duplicates Z: 48 38.531 2.183 0.763 0.565 0.894 0.660 CB 1.534 48 residues pruned to eliminate duplicates Z: 45 46.184 2.298 0.834 0.597 0.864 0.727 CA 1.744 45 residues pruned to eliminate duplicates Z: 34 44.728 2.359 0.820 0.627 0.939 0.727 CB 1.713 34 residues pruned to eliminate duplicates Z: 47 41.732 2.181 0.783 0.592 0.935 0.609 CB 1.550 47 residues pruned to eliminate duplicates Z: 21 36.689 2.310 0.723 0.738 1.000 0.800 CA 1.665 21 residues pruned to eliminate duplicates Z: 48 42.960 2.263 0.676 0.575 0.894 0.660 CB 1.720 48 residues pruned to eliminate duplicates Z: 42 42.886 2.305 0.732 0.581 0.902 0.585 CB 1.719 42 residues pruned to eliminate duplicates Z: 47 44.078 2.305 0.743 0.590 0.870 0.739 CA 1.707 47 residues pruned to eliminate duplicates Z: 42 45.309 2.354 0.700 0.625 0.902 0.634 CA 1.741 42 residues pruned to eliminate duplicates Z: 47 46.987 2.299 0.737 0.593 0.913 0.609 CB 1.739 47 residues pruned to eliminate duplicates Z: 58 45.147 2.287 0.689 0.548 0.860 0.579 CB 1.718 58 residues pruned to eliminate duplicates Z: 54 50.012 2.339 0.761 0.553 0.906 0.547 CB 1.750 54 residues pruned to eliminate duplicates Z: 62 41.659 2.230 0.736 0.504 0.836 0.541 CB 1.642 62 residues pruned to eliminate duplicates Z: 42 48.916 2.351 0.786 0.638 0.927 0.659 CB 1.725 42 residues pruned to eliminate duplicates Z: 42 45.599 2.363 0.694 0.606 0.927 0.512 CB 1.735 42 residues pruned to eliminate duplicates Z: 61 41.100 2.141 0.694 0.528 0.883 0.683 CB 1.611 61 residues pruned to eliminate duplicates Z: 58 46.181 2.303 0.709 0.552 0.877 0.649 CB 1.684 58 residues pruned to eliminate duplicates Z: 47 43.060 2.301 0.667 0.568 0.935 0.609 CB 1.658 47 residues pruned to eliminate duplicates Z: 60 47.893 2.292 0.706 0.547 0.881 0.508 CB 1.728 60 residues pruned to eliminate duplicates Z: 58 50.280 2.292 0.749 0.583 0.895 0.579 CB 1.715 57 residues pruned to eliminate duplicates Z: 6 6.945 1.767 0.606 0.407 0.800 0.800 C 1.509 6 residues pruned to eliminate duplicates Z: 37 41.358 2.322 0.783 0.562 0.944 0.639 CA 1.660 37 residues pruned to eliminate duplicates Z: 58 52.126 2.303 0.822 0.560 0.930 0.614 CB 1.669 58 residues pruned to eliminate duplicates Z: 11 11.232 2.209 0.320 0.553 0.800 0.300 CA 1.445 11 residues pruned to eliminate duplicates Z: 39 37.496 2.248 0.799 0.557 0.868 0.658 CB 1.639 39 residues pruned to eliminate duplicates Z: 44 43.237 2.289 0.645 0.587 0.930 0.698 CB 1.731 44 residues pruned to eliminate duplicates Z: 43 43.313 2.315 0.784 0.602 0.881 0.619 CB 1.666 43 residues pruned to eliminate duplicates Z: 14 23.270 2.122 0.804 0.558 1.000 0.615 CA 1.594 14 residues pruned to eliminate duplicates Z: 16 19.377 2.058 0.778 0.552 1.000 0.467 CB 1.300 16 residues pruned to eliminate duplicates Z: 15 19.682 2.181 0.579 0.556 0.929 0.714 CA 1.558 15 residues pruned to eliminate duplicates Z: 23 22.870 2.129 0.836 0.433 0.864 0.545 CA 1.548 23 residues pruned to eliminate duplicates Z: 57 51.032 2.312 0.775 0.542 0.929 0.625 CB 1.718 57 residues pruned to eliminate duplicates Z: 47 49.852 2.322 0.790 0.604 0.957 0.587 CB 1.675 47 residues pruned to eliminate duplicates Z: 60 51.067 2.278 0.860 0.582 0.898 0.627 CB 1.615 60 residues pruned to eliminate duplicates Z: 27 29.965 2.164 0.755 0.543 0.923 0.654 CB 1.608 27 residues pruned to eliminate duplicates Z: 19 16.091 2.114 0.670 0.400 0.778 0.389 CB 1.535 19 residues pruned to eliminate duplicates Z: 59 44.401 2.277 0.642 0.567 0.897 0.603 CB 1.631 59 residues pruned to eliminate duplicates Z: 20 20.581 2.139 0.769 0.471 0.842 0.316 CB 1.527 20 residues pruned to eliminate duplicates Z: 23 17.550 2.146 0.605 0.406 0.773 0.364 CB 1.553 24 residues pruned to eliminate duplicates Z: 9 7.294 1.711 0.765 0.512 0.625 0.500 CA 1.350 9 residues pruned to eliminate duplicates Z: 18 13.838 2.007 0.692 0.333 0.765 0.294 CB 1.551 18 residues pruned to eliminate duplicates Z: 21 15.608 1.978 0.691 0.433 0.800 0.400 CB 1.398 21 residues pruned to eliminate duplicates Z: 53 38.774 2.169 0.789 0.487 0.923 0.596 CB 1.521 39 residues pruned to eliminate duplicates 222 residues left after pruning, divided into chains as follows: A: 32 B: 179 C: 11 CC for partial structure against native data = 38.85 % ------------------------------------------------------------------------------ Global autotracing cycle 6 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.458, Connect. = 0.713 for dens.mod. cycle 1 = 0.303, Contrast = 0.520, Connect. = 0.741 for dens.mod. cycle 2 = 0.303, Contrast = 0.625, Connect. = 0.774 for dens.mod. cycle 3 = 0.303, Contrast = 0.626, Connect. = 0.776 for dens.mod. cycle 4 = 0.303, Contrast = 0.635, Connect. = 0.778 for dens.mod. cycle 5 = 0.303, Contrast = 0.636, Connect. = 0.780 for dens.mod. cycle 6 = 0.303, Contrast = 0.640, Connect. = 0.782 for dens.mod. cycle 7 = 0.303, Contrast = 0.639, Connect. = 0.783 for dens.mod. cycle 8 = 0.303, Contrast = 0.641, Connect. = 0.784 for dens.mod. cycle 9 = 0.303, Contrast = 0.640, Connect. = 0.784 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.73 - 2.95 - 2.57 - 2.33 - 2.16 - 2.03 - 1.92 - 1.84 - 1.77 - 1.70 0.667 0.698 0.706 0.730 0.719 0.700 0.663 0.637 0.581 0.544 0.833 0.854 0.867 0.888 0.866 0.830 0.796 0.758 0.697 0.650 N 3044 3042 3053 3064 3043 3053 3302 2869 2979 2939 Estimated mean FOM = 0.665 Pseudo-free CC = 68.15 % Best trace (cycle 4 with CC 39.56%) was saved as ./2nyh-1.7-parrot-mrncs/2nyh-1.7-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.6 - Setup, data input and phasing 5.0 - FFTs and peak-searches 13.3 - Sphere of influence 0.4 - Rest of density modification 0.0 - Alpha-helix search 1413.6 - Tripeptide search 7434.5 - Chain tracing 0.0 - NCS analysis 14.5 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 22:21:45 Total time: 8882.13 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 148.72 Used memory is bytes: 20165064