++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:29:41 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: ./1vp7-3.0-parrot-noncs/1vp7-3.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vp7-3.0-parrot-noncs/1vp7-3.0-parrot-noncs.ins Phases from ./1vp7-3.0-parrot-noncs/1vp7-3.0-parrot-noncs.phi Native data from ./1vp7-3.0-parrot-noncs/1vp7-3.0-parrot-noncs.hkl Listing output to ./1vp7-3.0-parrot-noncs/1vp7-3.0-parrot-noncs.lst Phases output to ./1vp7-3.0-parrot-noncs/1vp7-3.0-parrot-noncs.phs Poly-Ala trace output to ./1vp7-3.0-parrot-noncs/1vp7-3.0-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 6 2 2 Allowed origin shift code: 10 14741 Reflections read from file ./1vp7-3.0-parrot-noncs/1vp7-3.0-parrot-noncs.phi 14741 Reflections read from file ./1vp7-3.0-parrot-noncs/1vp7-3.0-parrot-noncs.hkl 14741 Unique data, highest resolution = 3.000 Angstroms Anisotropic scaling: intensities multiplied by 0.000397h^2 +0.000397k^2 -0.000116l^2 +0.000000kl +0.000000hl +0.000397hk 34 Reflections with d > 3.200 and 0 in range 3.200 > d > 3.000 added Density sharpening factor set to 0.00 Fourier grid = 128 x 128 x 105 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 16 Extra Fourier layers will be generated <|E^2-1|> = 0.784 = 0.287, Contrast = 0.138, Connect. = 0.490 for dens.mod. cycle 1 = 0.300, Contrast = 0.320, Connect. = 0.535 for dens.mod. cycle 2 = 0.300, Contrast = 0.510, Connect. = 0.628 for dens.mod. cycle 3 = 0.300, Contrast = 0.629, Connect. = 0.674 for dens.mod. cycle 4 = 0.300, Contrast = 0.703, Connect. = 0.695 for dens.mod. cycle 5 = 0.300, Contrast = 0.744, Connect. = 0.707 for dens.mod. cycle 6 = 0.300, Contrast = 0.770, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.787, Connect. = 0.721 for dens.mod. cycle 8 = 0.300, Contrast = 0.797, Connect. = 0.725 for dens.mod. cycle 9 = 0.300, Contrast = 0.803, Connect. = 0.727 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1322 peaks > 0.5 sigma used to seed fragment search Space for about 750 unique residues taking solvent into account 292 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 16.381 1.690 0.646 0.860 0.833 0.500 CB 1.061 B: 11 10.985 1.705 0.616 0.727 0.700 0.400 CB 1.468 C: 17 18.562 1.805 0.769 0.864 0.938 0.750 CB 1.137 D: 16 17.983 1.755 0.995 0.894 1.000 0.800 CB 0.952 E: 22 16.261 1.756 0.946 0.908 0.905 0.810 CB 0.815 15 residues pruned to eliminate duplicates F: 19 18.989 1.735 0.655 0.878 1.000 0.778 CB 1.131 G: 12 12.644 1.731 0.728 0.691 0.818 0.636 O 1.308 12 residues pruned to eliminate duplicates H: 12 12.034 1.759 0.481 0.806 0.909 0.818 O 1.173 I: 7 2.257 1.337 0.373 0.346 0.667 0.333 O 0.890 J: 22 22.454 1.793 0.947 0.922 0.905 0.762 CB 1.091 23 residues pruned to eliminate duplicates K: 9 7.345 1.661 0.862 0.605 0.875 0.625 CB 0.868 L: 9 17.733 1.951 0.616 0.807 1.000 0.875 CB 1.521 9 residues pruned to eliminate duplicates M: 8 5.098 1.463 0.443 0.458 0.857 0.286 N 1.112 N: 16 7.671 1.582 0.723 0.629 0.933 0.533 CB 0.689 O: 7 7.623 1.567 0.513 0.520 1.000 0.333 CB 1.287 P: 8 8.005 1.800 0.245 0.577 0.857 0.714 O 1.463 Q: 14 20.710 1.849 0.773 0.880 0.923 0.846 CB 1.375 12 residues pruned to eliminate duplicates R: 12 6.111 1.589 0.506 0.587 0.818 0.636 CB 0.866 S: 19 17.258 1.733 0.588 0.906 0.944 0.667 CB 1.113 T: 12 4.715 1.555 0.825 0.344 0.636 0.455 CB 0.933 7 residues pruned to eliminate duplicates U: 7 5.316 1.610 0.070 0.741 1.000 0.667 CB 1.015 V: 13 5.854 1.637 0.297 0.674 0.750 0.333 CB 0.904 13 residues pruned to eliminate duplicates W: 12 6.052 1.608 0.212 0.392 0.818 0.273 N 1.283 12 residues pruned to eliminate duplicates X: 12 4.668 1.486 0.641 0.311 0.818 0.455 N 0.870 Y: 20 12.488 1.616 0.767 0.735 0.684 0.474 CB 1.187 23 residues pruned to eliminate duplicates Z: 13 5.530 1.584 0.448 0.797 0.750 0.333 CB 0.716 9 residues pruned to eliminate duplicates Z: 14 11.570 1.846 0.426 0.833 0.923 0.769 O 0.991 13 residues pruned to eliminate duplicates Z: 14 17.404 1.792 0.863 0.867 0.923 0.692 CB 1.146 14 residues pruned to eliminate duplicates Z: 15 19.751 1.790 0.615 0.922 1.000 0.929 O 1.284 Z: 7 3.462 1.477 0.268 0.401 0.833 0.667 N 1.005 Z: 22 21.639 1.808 0.789 0.906 0.857 0.476 CB 1.211 22 residues pruned to eliminate duplicates Z: 25 24.922 1.703 0.883 0.922 0.958 0.708 CB 1.164 23 residues pruned to eliminate duplicates Z: 18 7.735 1.519 0.397 0.787 0.706 0.529 CB 0.974 Z: 6 7.313 1.589 0.587 0.707 1.000 0.600 O 1.075 6 residues pruned to eliminate duplicates Z: 17 19.063 1.829 0.620 0.906 1.000 0.875 O 1.145 18 residues pruned to eliminate duplicates Z: 11 18.633 1.718 0.986 0.881 1.000 0.400 CB 1.250 11 residues pruned to eliminate duplicates Z: 10 5.847 1.504 0.576 0.307 0.889 0.667 N 1.146 Z: 16 13.926 1.690 0.700 0.845 0.800 0.533 CB 1.163 16 residues pruned to eliminate duplicates Z: 7 9.745 1.857 0.476 0.814 1.000 0.500 CB 1.104 7 residues pruned to eliminate duplicates Z: 6 2.553 1.581 0.266 0.517 0.600 0.200 CB 0.935 Z: 9 6.887 1.667 0.740 0.798 0.750 0.625 O 0.862 12 residues pruned to eliminate duplicates Z: 12 11.827 1.597 0.452 0.882 1.000 0.818 CB 1.113 Z: 17 19.156 1.650 1.001 0.858 0.938 0.562 CB 1.139 17 residues pruned to eliminate duplicates Z: 13 5.782 1.490 0.627 0.339 0.750 0.500 CB 1.095 Z: 8 5.844 1.559 0.365 0.777 0.857 0.429 CB 0.948 3 residues pruned to eliminate duplicates Z: 29 18.123 1.708 0.771 0.835 0.750 0.500 CB 1.131 29 residues pruned to eliminate duplicates Z: 11 9.532 1.677 0.705 0.822 0.900 0.500 CB 0.886 11 residues pruned to eliminate duplicates Z: 6 7.287 1.750 0.407 0.626 1.000 0.800 N 1.176 Z: 6 4.613 1.407 0.514 0.670 0.800 0.600 CB 1.035 Z: 8 9.674 1.740 0.661 0.863 0.857 0.857 O 1.083 4 residues pruned to eliminate duplicates Z: 11 8.291 1.803 0.398 0.419 0.900 0.700 CB 1.258 Z: 8 5.148 1.619 0.270 0.427 0.857 0.429 CB 1.192 Z: 10 15.572 1.701 1.144 0.850 1.000 0.778 CB 1.054 Z: 11 16.130 1.845 0.672 0.911 1.000 1.000 O 1.171 11 residues pruned to eliminate duplicates Z: 9 3.150 1.373 0.066 0.302 1.000 0.500 C 0.950 Z: 20 15.682 1.606 0.675 0.906 0.895 0.842 CB 1.063 Z: 11 17.134 1.833 0.791 0.897 1.000 0.900 O 1.182 11 residues pruned to eliminate duplicates Z: 9 5.695 1.290 0.670 0.531 0.875 0.750 N 1.036 Z: 11 15.621 1.856 0.603 0.885 1.000 1.000 O 1.199 11 residues pruned to eliminate duplicates Z: 27 22.452 1.652 0.817 0.884 0.846 0.538 CB 1.253 30 residues pruned to eliminate duplicates Z: 12 4.193 1.606 0.316 0.491 0.636 0.364 CB 0.948 12 residues pruned to eliminate duplicates Z: 23 22.967 1.816 0.810 0.834 0.909 0.727 CB 1.228 22 residues pruned to eliminate duplicates Z: 6 2.722 1.506 0.855 0.645 0.600 0.400 N 0.634 Z: 21 16.926 1.706 0.758 0.868 0.900 0.750 CB 1.025 8 residues pruned to eliminate duplicates Z: 6 3.823 1.574 0.106 0.728 0.800 0.600 N 1.000 Z: 11 11.224 1.692 0.704 0.800 0.900 0.600 CB 1.052 10 residues pruned to eliminate duplicates Z: 15 6.104 1.625 0.380 0.373 0.786 0.286 CB 1.061 Z: 9 3.727 1.373 0.593 0.292 0.625 0.250 N 1.217 Z: 14 14.967 1.835 0.696 0.693 0.846 0.846 CB 1.321 14 residues pruned to eliminate duplicates Z: 10 9.992 1.669 0.697 0.906 1.000 0.889 O 0.836 5 residues pruned to eliminate duplicates Z: 9 2.657 1.447 0.269 0.337 0.750 0.250 CB 0.815 Z: 9 6.482 1.435 0.551 0.482 0.875 0.375 C 1.198 Z: 13 16.268 1.670 0.932 0.847 1.000 0.583 CB 1.080 11 residues pruned to eliminate duplicates Z: 9 3.212 1.500 0.481 0.498 0.875 0.625 CB 0.585 Z: 24 24.889 1.817 0.708 0.903 0.957 0.913 CB 1.246 24 residues pruned to eliminate duplicates Z: 16 10.877 1.735 0.550 0.617 0.867 0.333 CB 1.079 18 residues pruned to eliminate duplicates Z: 23 12.621 1.779 0.633 0.589 0.773 0.364 CB 1.101 23 residues pruned to eliminate duplicates Z: 9 7.058 1.571 0.709 0.669 0.750 0.625 N 1.060 9 residues pruned to eliminate duplicates Z: 6 4.325 1.457 0.370 0.559 1.000 1.000 CB 0.914 6 1.520 1.140 0.614 0.279 0.800 0.400 CB 0.593 ? Z: 10 5.886 1.516 0.463 0.590 0.889 0.778 CB 0.913 Z: 9 11.369 1.549 0.752 0.856 1.000 0.750 O 1.092 8 residues pruned to eliminate duplicates Z: 15 9.111 1.410 0.775 0.874 0.929 0.786 CB 0.763 Z: 6 3.226 1.377 0.653 0.471 1.000 0.400 CB 0.653 Z: 16 4.092 1.306 0.533 0.154 0.800 0.333 CB 1.008 13 residues pruned to eliminate duplicates Z: 6 4.317 1.408 0.419 0.451 1.000 1.000 CB 1.016 Z: 9 3.864 1.396 0.582 0.518 0.750 0.500 O 0.810 Z: 6 6.279 1.719 0.622 0.569 0.800 0.600 CB 1.177 5 residues pruned to eliminate duplicates Z: 14 9.046 1.446 0.528 0.826 0.923 0.769 CB 0.928 11 residues pruned to eliminate duplicates 6 1.471 1.514 0.058 0.658 0.800 0.600 CB 0.443 ? Z: 6 3.239 1.352 0.516 0.468 1.000 0.600 CB 0.730 Z: 24 20.432 1.700 0.617 0.844 0.913 0.652 O 1.263 24 residues pruned to eliminate duplicates Z: 9 4.810 1.525 0.600 0.419 0.750 0.625 N 1.012 Z: 7 4.316 1.426 0.767 0.472 0.833 0.333 CB 0.863 Z: 12 5.832 1.517 0.559 0.340 0.727 0.636 CB 1.217 6 residues pruned to eliminate duplicates Z: 18 9.791 1.585 0.427 0.744 0.941 0.412 CB 0.897 30 residues pruned to eliminate duplicates Z: 28 29.800 1.790 0.827 0.930 1.000 0.778 CB 1.226 28 residues pruned to eliminate duplicates Z: 11 3.881 1.368 0.401 0.528 0.900 0.700 N 0.693 Z: 9 3.992 1.564 0.694 0.625 0.500 0.125 CB 0.947 9 residues pruned to eliminate duplicates 7 1.297 1.296 0.267 0.252 0.667 0.333 CB 0.643 ? Z: 12 4.046 1.445 0.896 0.267 0.727 0.182 CB 0.799 Z: 8 2.581 1.256 0.614 0.292 0.714 0.429 C 0.850 Z: 7 3.345 1.516 0.242 0.615 0.833 0.833 CB 0.780 Z: 6 2.748 1.610 0.310 0.456 0.800 0.600 CB 0.762 Z: 10 10.210 1.653 1.017 0.889 0.889 0.889 CB 0.827 10 residues pruned to eliminate duplicates Z: 10 7.672 1.468 0.877 0.774 0.889 0.556 O 0.820 9 residues pruned to eliminate duplicates Z: 13 15.376 1.588 0.839 0.852 1.000 0.667 O 1.124 15 residues pruned to eliminate duplicates Z: 13 14.766 1.619 0.786 0.772 0.917 0.417 CB 1.264 13 residues pruned to eliminate duplicates Z: 14 7.836 1.527 0.885 0.889 0.846 0.769 CB 0.642 11 residues pruned to eliminate duplicates Z: 13 13.805 1.663 0.693 0.793 0.833 0.667 CB 1.314 13 residues pruned to eliminate duplicates Z: 11 9.324 1.613 0.499 0.627 1.000 0.600 O 1.082 9 residues pruned to eliminate duplicates Z: 6 4.155 1.446 0.710 0.486 0.600 0.400 N 1.270 Z: 9 4.996 1.383 0.651 0.399 0.750 0.375 CB 1.148 Z: 9 7.728 1.616 0.146 0.781 1.000 0.875 N 1.152 Z: 14 3.898 1.542 0.234 0.377 0.615 0.308 CB 1.052 Z: 10 4.145 1.459 0.150 0.634 0.667 0.444 CB 1.089 Z: 18 9.259 1.422 0.621 0.798 0.824 0.588 CB 0.911 7 residues pruned to eliminate duplicates Z: 7 2.798 1.327 0.052 0.384 0.833 0.667 C 1.111 Z: 10 14.798 1.807 1.008 0.909 1.000 0.889 CB 0.965 10 residues pruned to eliminate duplicates Z: 11 6.900 1.462 0.850 0.795 0.900 0.900 CB 0.692 7 residues pruned to eliminate duplicates Z: 7 3.872 1.473 0.478 0.364 0.833 0.500 N 1.008 Z: 11 8.510 1.547 0.675 0.808 0.800 0.600 CB 0.993 11 residues pruned to eliminate duplicates Z: 14 20.611 1.811 0.841 0.892 1.000 0.769 O 1.232 14 residues pruned to eliminate duplicates Z: 8 3.666 1.351 0.743 0.570 0.857 0.429 CB 0.642 Z: 7 4.232 1.647 0.677 0.349 0.667 0.333 N 1.105 Z: 6 5.624 1.741 0.862 0.556 1.000 0.600 CB 0.735 Z: 7 2.328 1.632 0.666 0.569 0.833 0.333 CB 0.392 7 residues pruned to eliminate duplicates Z: 14 9.953 1.629 0.868 0.761 0.615 0.308 CB 1.169 14 residues pruned to eliminate duplicates Z: 8 7.709 1.639 0.465 0.763 0.857 0.714 O 1.121 8 residues pruned to eliminate duplicates Z: 7 3.018 1.409 0.472 0.706 0.833 0.833 CB 0.591 7 residues pruned to eliminate duplicates Z: 13 6.289 1.509 0.745 0.704 0.833 0.500 CB 0.687 13 residues pruned to eliminate duplicates Z: 9 4.911 1.378 0.445 0.373 1.000 0.625 CB 0.998 Z: 7 3.919 1.577 0.881 0.678 0.667 0.667 CB 0.687 Z: 10 5.329 1.572 0.100 0.559 0.889 0.444 CB 1.092 31 residues pruned to eliminate duplicates 6 1.895 1.600 -0.123 0.448 0.800 0.600 CB 0.797 ? Z: 19 12.554 1.547 0.552 0.851 0.833 0.611 CB 1.095 26 residues pruned to eliminate duplicates Z: 10 3.744 1.371 0.258 0.347 0.778 0.556 N 1.097 Z: 7 3.198 1.381 0.030 0.530 0.833 0.667 CB 1.069 Z: 18 8.434 1.720 0.428 0.642 0.765 0.647 CB 0.954 19 residues pruned to eliminate duplicates Z: 7 5.772 1.628 0.603 0.685 0.833 0.500 O 0.914 9 residues pruned to eliminate duplicates Z: 9 8.584 1.717 0.473 0.651 0.875 0.625 CB 1.191 9 residues pruned to eliminate duplicates Z: 8 3.920 1.460 0.558 0.774 0.714 0.429 CB 0.716 8 residues pruned to eliminate duplicates Z: 6 2.144 1.432 0.217 0.425 0.800 0.400 N 0.744 303 residues left after pruning, divided into chains as follows: A: 27 B: 9 C: 25 D: 15 E: 6 F: 10 G: 38 H: 10 I: 20 J: 6 K: 13 L: 15 M: 29 N: 41 O: 39 CC for partial structure against native data = 41.46 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.569, Connect. = 0.635 for dens.mod. cycle 1 = 0.300, Contrast = 0.671, Connect. = 0.677 for dens.mod. cycle 2 = 0.300, Contrast = 0.790, Connect. = 0.713 for dens.mod. cycle 3 = 0.300, Contrast = 0.799, Connect. = 0.716 for dens.mod. cycle 4 = 0.300, Contrast = 0.808, Connect. = 0.719 for dens.mod. cycle 5 = 0.300, Contrast = 0.806, Connect. = 0.720 for dens.mod. cycle 6 = 0.300, Contrast = 0.808, Connect. = 0.722 for dens.mod. cycle 7 = 0.300, Contrast = 0.805, Connect. = 0.724 for dens.mod. cycle 8 = 0.300, Contrast = 0.804, Connect. = 0.725 for dens.mod. cycle 9 = 0.300, Contrast = 0.802, Connect. = 0.726 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1351 peaks > 0.5 sigma used to seed fragment search Space for about 750 unique residues taking solvent into account 259 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 21.161 2.020 0.508 0.867 0.941 0.941 CB 1.310 B: 22 10.652 1.914 0.136 0.447 0.857 0.619 CB 1.316 22 residues pruned to eliminate duplicates C: 10 7.521 1.512 0.591 0.897 1.000 0.778 CB 0.746 D: 7 3.840 1.939 -0.187 0.449 0.833 0.833 O 1.258 E: 11 6.564 1.840 0.587 0.401 0.700 0.400 CB 1.127 F: 11 15.056 1.917 0.605 0.876 1.000 0.900 CB 1.124 G: 28 23.625 1.838 0.738 0.909 0.926 0.778 CB 1.091 10 residues pruned to eliminate duplicates H: 8 6.605 1.530 0.612 0.778 1.000 0.714 CB 0.792 8 residues pruned to eliminate duplicates I: 24 8.659 1.708 0.379 0.354 0.826 0.609 CB 1.087 5 residues pruned to eliminate duplicates J: 15 24.144 1.880 0.902 0.902 1.000 1.000 CB 1.288 15 residues pruned to eliminate duplicates K: 13 15.789 1.814 0.491 0.868 1.000 0.667 O 1.232 L: 16 21.220 2.076 0.420 0.927 1.000 1.000 CB 1.302 16 residues pruned to eliminate duplicates M: 10 16.329 1.984 0.709 0.900 0.889 0.778 CB 1.290 N: 6 6.813 2.029 -0.027 0.773 0.800 0.600 O 1.514 6 residues pruned to eliminate duplicates O: 15 19.703 1.798 0.749 0.897 1.000 0.929 CB 1.198 P: 7 5.350 1.463 0.703 0.295 1.000 0.667 CB 1.103 Q: 11 9.183 1.869 0.395 0.742 0.800 0.800 CB 1.120 R: 13 16.090 2.027 0.547 0.800 0.917 0.750 CB 1.243 13 residues pruned to eliminate duplicates S: 16 9.883 1.873 0.103 0.573 0.933 0.733 O 1.233 7 residues pruned to eliminate duplicates T: 26 24.670 1.700 0.812 0.864 0.920 0.760 CB 1.277 U: 14 10.642 1.746 0.227 0.870 1.000 0.769 CB 1.006 14 residues pruned to eliminate duplicates V: 21 21.856 1.816 0.756 0.890 0.950 0.900 CB 1.161 10 residues pruned to eliminate duplicates W: 15 15.666 1.884 0.574 0.767 0.929 0.857 CB 1.200 15 residues pruned to eliminate duplicates X: 24 21.517 1.837 0.611 0.897 0.957 0.739 CB 1.134 22 residues pruned to eliminate duplicates Y: 13 12.995 1.784 0.774 0.868 0.833 0.750 CB 1.040 12 residues pruned to eliminate duplicates Z: 23 19.862 1.763 0.617 0.889 0.955 0.682 CB 1.121 23 residues pruned to eliminate duplicates Z: 8 2.814 1.516 0.319 0.365 0.571 0.571 CB 1.077 Z: 9 3.968 1.595 0.516 0.450 0.625 0.500 CB 0.976 Z: 17 22.299 1.760 0.913 0.893 0.938 0.750 CB 1.267 15 residues pruned to eliminate duplicates Z: 15 17.728 1.814 0.453 0.916 0.929 0.857 O 1.367 20 residues pruned to eliminate duplicates Z: 20 25.474 1.817 0.737 0.928 1.000 0.737 CB 1.297 7 residues pruned to eliminate duplicates Z: 7 3.874 1.683 0.773 0.573 0.500 0.333 O 0.988 Z: 24 15.536 1.736 0.700 0.777 0.826 0.522 CB 1.040 16 residues pruned to eliminate duplicates Z: 17 17.389 2.033 0.370 0.936 1.000 0.938 CB 1.087 17 residues pruned to eliminate duplicates Z: 11 2.363 1.696 0.359 0.256 0.800 0.400 CB 0.536 11 residues pruned to eliminate duplicates Z: 22 13.944 1.672 0.591 0.833 0.952 0.524 CB 0.901 22 residues pruned to eliminate duplicates Z: 6 2.134 1.461 0.552 0.724 1.000 0.800 CB 0.344 Z: 13 11.527 1.654 0.677 0.753 0.833 0.500 CB 1.149 6 residues pruned to eliminate duplicates Z: 17 16.111 1.928 0.528 0.878 0.938 0.750 CB 1.058 17 residues pruned to eliminate duplicates Z: 12 10.456 1.517 1.337 0.861 0.909 0.909 CB 0.719 12 residues pruned to eliminate duplicates 7 1.893 1.555 0.469 0.334 0.833 0.500 CB 0.487 ? Z: 24 21.560 1.758 0.693 0.867 1.000 0.435 CB 1.105 24 residues pruned to eliminate duplicates Z: 8 6.396 1.641 0.680 0.455 1.000 0.571 CB 0.918 Z: 17 17.702 1.761 0.836 0.884 0.938 0.562 CB 1.054 19 residues pruned to eliminate duplicates Z: 15 13.317 1.716 0.572 0.868 0.929 0.571 CB 1.039 15 residues pruned to eliminate duplicates Z: 10 9.152 1.825 0.403 0.848 0.778 0.778 CB 1.136 10 residues pruned to eliminate duplicates Z: 10 11.017 1.828 0.566 0.690 0.889 0.556 CB 1.213 10 residues pruned to eliminate duplicates Z: 10 8.092 1.546 0.700 0.861 1.000 0.778 CB 0.754 Z: 16 15.524 1.758 0.528 0.836 0.933 0.733 CB 1.197 16 residues pruned to eliminate duplicates Z: 8 3.073 1.475 0.345 0.433 0.857 0.571 N 0.732 Z: 15 15.880 1.715 0.814 0.815 0.929 0.714 CB 1.117 15 residues pruned to eliminate duplicates Z: 14 11.288 1.892 0.724 0.800 0.692 0.462 CB 1.067 15 residues pruned to eliminate duplicates Z: 9 6.991 1.554 0.466 0.607 0.875 0.625 CB 1.121 Z: 13 20.761 1.818 0.977 0.886 1.000 1.000 CB 1.203 13 residues pruned to eliminate duplicates Z: 15 21.312 1.903 0.820 0.871 1.000 0.857 CB 1.199 15 residues pruned to eliminate duplicates Z: 6 2.883 1.739 0.203 0.291 0.800 0.800 O 0.974 6 residues pruned to eliminate duplicates Z: 6 3.260 1.550 0.844 0.291 0.600 0.400 N 1.074 Z: 13 6.462 1.573 0.767 0.700 0.667 0.417 CB 0.839 7 residues pruned to eliminate duplicates Z: 7 3.298 1.448 0.136 0.299 0.833 0.167 C 1.229 Z: 21 24.442 1.822 0.894 0.900 0.950 0.450 CB 1.191 25 residues pruned to eliminate duplicates Z: 20 16.229 1.703 0.435 0.895 0.895 0.684 CB 1.220 18 residues pruned to eliminate duplicates Z: 24 23.929 1.770 0.554 0.920 1.000 0.957 CB 1.277 24 residues pruned to eliminate duplicates Z: 6 5.392 1.810 0.393 0.606 0.800 0.800 CB 1.080 Z: 7 6.106 1.487 0.522 0.824 0.833 0.667 CB 0.998 7 residues pruned to eliminate duplicates Z: 8 13.285 1.800 0.835 0.874 1.000 0.714 CB 1.107 8 residues pruned to eliminate duplicates Z: 9 2.945 1.824 0.054 0.884 1.000 0.875 CB 0.391 8 residues pruned to eliminate duplicates Z: 19 16.872 1.959 0.522 0.827 0.889 0.833 CB 1.130 19 residues pruned to eliminate duplicates Z: 10 3.284 1.675 0.455 0.292 0.556 0.444 N 1.021 Z: 27 17.672 1.865 0.695 0.667 0.846 0.577 CB 1.111 27 residues pruned to eliminate duplicates Z: 18 5.088 1.560 0.340 0.388 0.588 0.294 CB 1.130 18 residues pruned to eliminate duplicates Z: 17 10.151 1.610 0.629 0.863 0.875 0.750 CB 0.811 5 residues pruned to eliminate duplicates Z: 6 2.342 1.734 0.031 0.279 0.800 0.800 CB 0.941 Z: 26 27.922 1.832 0.832 0.904 1.000 0.800 CB 1.185 26 residues pruned to eliminate duplicates Z: 19 11.074 1.811 0.338 0.521 0.833 0.556 CB 1.265 19 residues pruned to eliminate duplicates Z: 9 3.773 1.529 0.408 0.333 0.750 0.375 CB 0.991 Z: 10 6.545 1.632 0.552 0.734 0.778 0.333 O 0.898 Z: 7 4.414 1.349 0.459 0.650 0.833 0.500 N 0.955 Z: 11 13.471 1.792 0.682 0.891 0.800 0.800 CB 1.270 7 residues pruned to eliminate duplicates Z: 16 15.135 1.751 0.519 0.837 1.000 0.800 CB 1.099 16 residues pruned to eliminate duplicates Z: 6 4.659 1.465 0.128 0.547 1.000 0.800 C 1.204 Z: 17 13.959 1.650 0.399 0.895 0.938 0.562 CB 1.157 7 residues pruned to eliminate duplicates Z: 7 4.831 1.329 0.898 0.374 0.833 0.500 O 1.074 6 0.914 1.165 -0.025 0.260 0.800 0.600 CB 0.592 ? Z: 9 3.516 1.402 0.221 0.433 0.750 0.500 CB 1.037 7 0.727 1.230 0.491 0.293 1.000 0.500 N 0.204 ? Z: 7 3.830 1.513 0.162 0.532 1.000 0.500 N 0.862 Z: 19 9.118 1.602 0.304 0.751 0.833 0.556 O 0.987 19 residues pruned to eliminate duplicates Z: 8 4.586 1.541 0.211 0.519 0.857 0.286 CB 1.063 Z: 6 3.175 1.337 0.962 0.448 1.000 0.400 CB 0.571 Z: 12 7.901 1.715 0.489 0.846 0.909 0.818 CB 0.762 Z: 32 26.329 1.818 0.942 0.913 0.935 0.548 CB 1.014 32 residues pruned to eliminate duplicates 6 1.744 1.167 0.531 0.300 0.600 0.400 N 0.910 ? Z: 16 10.486 1.623 0.822 0.681 0.800 0.533 N 0.969 13 residues pruned to eliminate duplicates Z: 15 15.213 1.746 0.577 0.893 0.929 0.786 CB 1.142 15 residues pruned to eliminate duplicates Z: 22 9.949 1.473 0.748 0.837 0.810 0.524 CB 0.779 32 residues pruned to eliminate duplicates Z: 9 6.952 1.576 0.291 0.853 1.000 0.875 CB 0.892 Z: 10 8.096 1.511 0.630 0.494 1.000 0.556 CB 1.102 Z: 11 6.339 1.810 0.355 0.244 0.800 0.600 CB 1.373 11 residues pruned to eliminate duplicates Z: 18 16.932 1.882 0.734 0.796 0.824 0.706 CB 1.179 18 residues pruned to eliminate duplicates Z: 8 3.138 1.396 0.251 0.304 0.857 0.143 N 0.985 6 1.460 1.579 0.079 0.383 0.400 0.400 N 1.085 ? Z: 11 10.122 1.594 0.857 0.743 0.900 0.800 CB 0.967 11 residues pruned to eliminate duplicates Z: 28 18.196 1.759 0.537 0.820 0.852 0.370 CB 1.152 28 residues pruned to eliminate duplicates Z: 16 14.291 1.720 0.533 0.807 0.933 0.733 CB 1.148 16 residues pruned to eliminate duplicates Z: 18 17.567 1.848 0.548 0.789 0.941 0.765 CB 1.228 18 residues pruned to eliminate duplicates Z: 9 4.147 1.216 0.732 0.285 0.875 0.500 N 1.014 Z: 17 11.379 1.653 0.203 0.855 1.000 0.625 CB 1.056 17 residues pruned to eliminate duplicates Z: 11 13.732 1.938 0.424 0.700 1.000 0.900 CB 1.312 11 residues pruned to eliminate duplicates Z: 11 11.898 1.679 0.587 0.743 0.900 0.900 CB 1.262 11 residues pruned to eliminate duplicates Z: 10 3.784 1.291 0.497 0.358 0.889 0.333 CB 0.855 Z: 10 2.916 1.410 0.257 0.438 0.778 0.333 CB 0.751 8 residues pruned to eliminate duplicates Z: 7 5.434 1.801 -0.065 0.866 1.000 1.000 O 0.965 7 residues pruned to eliminate duplicates Z: 10 5.651 1.668 0.577 0.894 1.000 0.778 CB 0.514 11 residues pruned to eliminate duplicates Z: 11 6.608 1.545 0.431 0.635 0.900 0.500 CB 0.926 Z: 6 3.239 1.552 0.173 0.390 0.800 0.400 N 1.119 Z: 12 5.567 1.697 0.377 0.526 0.636 0.364 CB 1.100 9 residues pruned to eliminate duplicates Z: 6 3.030 1.412 0.209 0.727 0.800 0.400 CB 0.809 6 1.961 1.411 0.091 0.105 1.000 0.400 N 0.942 ? Z: 26 16.629 1.787 0.818 0.680 0.760 0.520 CB 1.142 26 residues pruned to eliminate duplicates Z: 8 4.482 1.707 0.493 0.530 0.714 0.571 CB 0.903 Z: 12 3.608 1.466 0.423 0.316 0.818 0.273 CB 0.781 6 1.842 1.459 0.072 0.264 0.600 0.400 CB 1.149 ? Z: 15 16.554 1.727 0.574 0.885 1.000 0.786 CB 1.175 15 residues pruned to eliminate duplicates Z: 6 7.762 1.684 0.939 0.859 1.000 1.000 CB 0.782 7 residues pruned to eliminate duplicates Z: 25 22.076 1.782 0.722 0.843 0.917 0.542 CB 1.193 27 residues pruned to eliminate duplicates Z: 11 6.274 1.614 0.538 0.669 0.900 0.300 CB 0.760 9 residues pruned to eliminate duplicates Z: 7 3.737 1.411 0.035 0.476 1.000 0.667 CB 1.069 Z: 7 4.134 1.482 0.434 0.787 0.833 0.667 CB 0.741 7 residues pruned to eliminate duplicates Z: 10 3.831 1.370 0.782 0.307 0.556 0.444 N 1.167 6 1.805 1.348 0.772 0.100 0.600 0.400 CB 0.939 ? Z: 16 7.051 1.492 0.157 0.533 0.867 0.667 N 1.178 9 residues pruned to eliminate duplicates Z: 22 8.535 1.570 0.493 0.496 0.762 0.476 CB 1.047 22 residues pruned to eliminate duplicates Z: 20 11.903 1.682 0.431 0.711 0.842 0.474 CB 1.112 20 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 10.303 1.626 0.506 0.686 0.923 0.308 O 1.066 14 residues pruned to eliminate duplicates Z: 6 6.036 1.606 0.701 0.528 0.800 0.200 N 1.201 6 residues pruned to eliminate duplicates Z: 10 5.495 1.587 0.670 0.532 0.667 0.111 CB 1.005 10 residues pruned to eliminate duplicates Z: 9 6.541 1.667 0.635 0.770 0.750 0.125 CB 0.891 9 residues pruned to eliminate duplicates Z: 19 7.824 1.590 0.414 0.566 0.667 0.167 N 1.154 19 residues pruned to eliminate duplicates Z: 19 16.437 1.712 0.422 0.832 0.889 0.444 CB 1.344 19 residues pruned to eliminate duplicates Z: 25 17.189 1.625 0.558 0.753 0.917 0.458 CB 1.207 25 residues pruned to eliminate duplicates Z: 25 10.988 1.670 0.354 0.680 0.708 0.458 CB 1.187 35 residues pruned to eliminate duplicates Z: 23 15.966 1.711 0.495 0.772 0.818 0.591 CB 1.279 23 residues pruned to eliminate duplicates Z: 16 16.288 1.719 0.496 0.806 0.933 0.600 CB 1.341 16 residues pruned to eliminate duplicates Z: 25 19.087 1.684 0.645 0.765 0.917 0.667 CB 1.213 25 residues pruned to eliminate duplicates Z: 17 16.361 1.722 0.567 0.718 1.000 0.750 CB 1.245 17 residues pruned to eliminate duplicates Z: 24 18.417 1.720 0.637 0.865 0.870 0.565 CB 1.150 24 residues pruned to eliminate duplicates Z: 25 11.410 1.707 0.525 0.559 0.667 0.333 CB 1.268 25 residues pruned to eliminate duplicates Z: 24 14.674 1.659 0.504 0.696 0.826 0.565 CB 1.242 24 residues pruned to eliminate duplicates Z: 20 19.266 1.726 0.657 0.903 0.947 0.789 CB 1.163 20 residues pruned to eliminate duplicates Z: 21 19.422 1.788 0.474 0.831 0.950 0.750 CB 1.303 21 residues pruned to eliminate duplicates Z: 29 16.695 1.724 0.368 0.671 0.893 0.464 CB 1.279 29 residues pruned to eliminate duplicates Z: 29 18.526 1.721 0.558 0.786 0.893 0.679 CB 1.137 29 residues pruned to eliminate duplicates Z: 17 14.823 1.881 0.434 0.849 0.875 0.812 CB 1.164 17 residues pruned to eliminate duplicates Z: 23 21.613 1.783 0.598 0.845 1.000 0.682 CB 1.202 23 residues pruned to eliminate duplicates Z: 26 18.999 1.754 0.596 0.843 0.960 0.640 CB 1.053 26 residues pruned to eliminate duplicates Z: 26 19.518 1.737 0.631 0.826 0.920 0.480 CB 1.130 26 residues pruned to eliminate duplicates Z: 23 17.147 1.777 0.601 0.816 0.818 0.636 CB 1.194 23 residues pruned to eliminate duplicates Z: 6 10.417 1.819 0.648 0.817 1.000 1.000 CB 1.179 6 residues pruned to eliminate duplicates Z: 13 5.654 1.544 0.381 0.416 0.833 0.250 N 1.003 Z: 7 6.383 1.486 0.600 0.715 0.833 0.500 O 1.083 7 residues pruned to eliminate duplicates 7 1.145 1.203 0.517 0.644 0.500 0.500 N 0.448 ? Z: 9 6.660 1.475 0.591 0.620 0.875 0.500 CB 1.024 22 residues pruned to eliminate duplicates Z: 11 8.501 1.517 0.497 0.768 0.900 0.600 N 1.037 12 residues pruned to eliminate duplicates Z: 8 9.938 1.497 0.875 0.908 1.000 0.857 N 0.950 8 residues pruned to eliminate duplicates Z: 17 9.707 1.500 0.842 0.836 0.875 0.562 CB 0.751 17 residues pruned to eliminate duplicates Z: 6 5.927 1.803 0.358 0.505 0.800 0.200 CB 1.347 6 residues pruned to eliminate duplicates Z: 17 16.746 1.964 0.398 0.573 1.000 0.625 CB 1.420 28 residues pruned to eliminate duplicates Z: 18 17.605 1.948 0.440 0.746 1.000 0.824 CB 1.222 18 residues pruned to eliminate duplicates Z: 20 10.774 1.972 0.466 0.526 0.684 0.421 CB 1.217 20 residues pruned to eliminate duplicates Z: 22 19.720 1.990 0.495 0.656 0.952 0.619 CB 1.314 22 residues pruned to eliminate duplicates Z: 14 10.474 1.934 0.344 0.423 0.846 0.462 CB 1.430 14 residues pruned to eliminate duplicates Z: 25 16.637 1.931 0.281 0.507 0.958 0.625 CB 1.423 22 residues pruned to eliminate duplicates Z: 16 20.154 2.071 0.444 0.884 1.000 0.867 CB 1.258 16 residues pruned to eliminate duplicates Z: 21 15.774 2.005 0.398 0.697 0.800 0.550 CB 1.315 21 residues pruned to eliminate duplicates Z: 26 23.914 2.012 0.646 0.691 0.920 0.520 CB 1.318 29 residues pruned to eliminate duplicates Z: 19 26.627 1.987 0.846 0.886 1.000 0.722 CB 1.235 20 residues pruned to eliminate duplicates Z: 19 19.681 1.979 0.605 0.919 0.944 0.833 CB 1.090 19 residues pruned to eliminate duplicates Z: 23 22.154 2.047 0.598 0.707 0.955 0.864 CB 1.253 23 residues pruned to eliminate duplicates Z: 20 21.656 2.000 0.456 0.774 1.000 0.842 CB 1.340 20 residues pruned to eliminate duplicates Z: 30 21.836 1.948 0.571 0.617 0.966 0.724 CB 1.229 30 residues pruned to eliminate duplicates Z: 27 25.202 1.949 0.622 0.677 1.000 0.654 CB 1.328 27 residues pruned to eliminate duplicates Z: 9 16.630 2.123 0.885 0.857 0.875 0.500 CB 1.237 9 residues pruned to eliminate duplicates Z: 22 23.817 2.014 0.619 0.728 1.000 0.476 CB 1.298 22 residues pruned to eliminate duplicates Z: 26 24.530 2.029 0.526 0.691 1.000 0.840 CB 1.331 26 residues pruned to eliminate duplicates Z: 27 24.494 2.028 0.563 0.708 1.000 0.885 CB 1.255 27 residues pruned to eliminate duplicates Z: 27 20.922 1.979 0.392 0.715 0.923 0.769 CB 1.329 27 residues pruned to eliminate duplicates Z: 26 22.025 1.939 0.487 0.757 0.880 0.560 CB 1.381 26 residues pruned to eliminate duplicates Z: 6 7.226 1.725 0.286 0.679 1.000 0.400 CB 1.236 Z: 14 16.274 1.682 0.631 0.869 1.000 0.615 CB 1.201 19 residues pruned to eliminate duplicates Z: 14 14.456 1.690 0.616 0.821 0.923 0.692 CB 1.203 14 residues pruned to eliminate duplicates Z: 13 16.386 1.746 0.633 0.900 1.000 0.833 CB 1.185 13 residues pruned to eliminate duplicates Z: 13 13.099 1.751 0.589 0.799 0.917 0.667 CB 1.141 13 residues pruned to eliminate duplicates Z: 11 7.955 1.663 0.474 0.540 0.900 0.500 CB 1.097 11 residues pruned to eliminate duplicates Z: 15 14.070 1.698 0.494 0.800 0.929 0.643 CB 1.229 15 residues pruned to eliminate duplicates Z: 16 12.984 1.672 0.561 0.697 0.867 0.533 CB 1.238 16 residues pruned to eliminate duplicates Z: 15 11.873 1.647 0.481 0.768 0.857 0.429 CB 1.196 15 residues pruned to eliminate duplicates Z: 7 4.677 1.540 0.814 0.373 0.833 0.333 CB 0.940 7 residues pruned to eliminate duplicates Z: 13 12.887 1.687 0.622 0.793 0.833 0.500 N 1.262 13 residues pruned to eliminate duplicates Z: 13 10.758 1.967 0.140 0.637 0.833 0.667 CB 1.462 13 residues pruned to eliminate duplicates Z: 6 5.569 2.052 -0.039 0.584 0.800 0.800 CB 1.457 6 residues pruned to eliminate duplicates Z: 15 11.776 1.962 0.151 0.590 0.857 0.714 CB 1.492 15 residues pruned to eliminate duplicates Z: 8 7.652 1.893 0.120 0.549 0.857 0.429 O 1.518 8 residues pruned to eliminate duplicates Z: 6 3.313 1.604 0.418 0.595 0.800 0.200 N 0.743 6 residues pruned to eliminate duplicates Z: 11 5.700 1.626 0.353 0.480 0.800 0.200 CB 1.045 11 residues pruned to eliminate duplicates Z: 11 7.023 1.651 0.281 0.552 0.800 0.300 N 1.248 11 residues pruned to eliminate duplicates Z: 8 4.146 1.608 0.374 0.755 0.714 0.429 N 0.791 8 residues pruned to eliminate duplicates Z: 9 4.656 1.642 0.349 0.524 0.750 0.375 CB 0.968 9 residues pruned to eliminate duplicates Z: 14 9.165 1.580 0.597 0.806 1.000 0.769 CB 0.771 11 residues pruned to eliminate duplicates Z: 15 9.558 1.584 0.571 0.891 0.929 0.786 CB 0.795 13 residues pruned to eliminate duplicates Z: 11 9.664 1.691 0.887 0.901 1.000 0.900 CB 0.684 11 residues pruned to eliminate duplicates Z: 14 13.110 1.928 0.780 0.457 0.769 0.308 N 1.439 11 residues pruned to eliminate duplicates Z: 29 29.894 1.932 0.557 0.912 1.000 0.821 O 1.331 29 residues pruned to eliminate duplicates Z: 37 24.062 1.949 0.640 0.635 0.806 0.417 CB 1.373 37 residues pruned to eliminate duplicates Z: 15 21.324 1.898 0.772 0.919 1.000 1.000 CB 1.194 15 residues pruned to eliminate duplicates Z: 11 8.032 1.854 0.255 0.545 0.800 0.500 CB 1.306 11 residues pruned to eliminate duplicates Z: 45 21.362 1.850 0.568 0.572 0.864 0.500 CB 1.199 45 residues pruned to eliminate duplicates Z: 48 24.828 1.926 0.643 0.602 0.872 0.447 CB 1.191 48 residues pruned to eliminate duplicates Z: 13 21.447 2.008 0.741 0.794 1.000 0.750 CB 1.368 13 residues pruned to eliminate duplicates Z: 16 18.750 1.913 0.769 0.757 0.867 0.733 CB 1.313 16 residues pruned to eliminate duplicates Z: 50 27.381 1.945 0.535 0.634 0.918 0.510 CB 1.259 50 residues pruned to eliminate duplicates Z: 27 12.931 1.765 0.695 0.598 0.692 0.269 CB 1.116 27 residues pruned to eliminate duplicates Z: 22 18.935 1.802 0.638 0.708 0.952 0.714 CB 1.216 22 residues pruned to eliminate duplicates Z: 52 23.240 1.866 0.607 0.608 0.784 0.353 CB 1.249 52 residues pruned to eliminate duplicates Z: 12 5.852 1.725 0.435 0.560 0.545 0.455 CB 1.233 12 residues pruned to eliminate duplicates Z: 12 8.314 1.701 0.562 0.586 0.727 0.273 CB 1.194 12 residues pruned to eliminate duplicates Z: 11 8.971 1.835 0.792 0.754 0.800 0.300 CB 0.860 11 residues pruned to eliminate duplicates Z: 26 18.845 1.869 0.613 0.647 0.800 0.480 CB 1.362 26 residues pruned to eliminate duplicates Z: 25 14.564 1.864 0.540 0.592 0.833 0.500 CB 1.138 25 residues pruned to eliminate duplicates Z: 21 10.108 1.652 0.725 0.635 0.750 0.500 CB 0.932 21 residues pruned to eliminate duplicates Z: 22 17.873 1.780 0.519 0.824 0.905 0.524 CB 1.204 22 residues pruned to eliminate duplicates Z: 14 9.840 1.783 0.608 0.760 0.692 0.462 CB 1.091 14 residues pruned to eliminate duplicates Z: 17 13.927 1.874 0.703 0.736 0.750 0.375 CB 1.177 17 residues pruned to eliminate duplicates Z: 36 20.723 1.818 0.631 0.630 0.857 0.600 CB 1.219 36 residues pruned to eliminate duplicates Z: 62 26.280 1.845 0.576 0.637 0.836 0.541 CB 1.218 62 residues pruned to eliminate duplicates Z: 22 14.566 1.729 0.830 0.559 0.810 0.429 CB 1.172 22 residues pruned to eliminate duplicates Z: 21 14.499 1.643 0.713 0.588 0.900 0.550 CB 1.177 21 residues pruned to eliminate duplicates Z: 21 17.954 1.789 0.773 0.760 0.900 0.600 CB 1.116 21 residues pruned to eliminate duplicates Z: 20 15.208 1.761 0.524 0.650 0.895 0.526 CB 1.263 20 residues pruned to eliminate duplicates Z: 18 15.179 1.751 0.483 0.725 0.882 0.529 CB 1.311 18 residues pruned to eliminate duplicates Z: 19 17.174 1.674 0.702 0.768 0.944 0.667 CB 1.186 17 residues pruned to eliminate duplicates Z: 38 28.183 1.799 0.837 0.898 0.919 0.486 CB 1.092 38 residues pruned to eliminate duplicates Z: 38 27.087 1.850 0.670 0.781 0.919 0.595 CB 1.224 39 residues pruned to eliminate duplicates Z: 28 20.233 1.761 0.828 0.849 0.815 0.519 CB 1.100 28 residues pruned to eliminate duplicates Z: 16 13.971 1.745 0.638 0.737 0.800 0.400 CB 1.275 16 residues pruned to eliminate duplicates Z: 13 12.631 1.740 0.638 0.688 0.833 0.417 CB 1.292 13 residues pruned to eliminate duplicates Z: 14 19.095 1.799 1.026 0.872 0.923 0.462 CB 1.147 14 residues pruned to eliminate duplicates Z: 9 4.936 1.434 0.815 0.456 0.625 0.500 N 1.122 11 residues pruned to eliminate duplicates Z: 15 8.480 1.381 0.655 0.882 1.000 0.643 CB 0.717 Z: 9 5.458 1.542 0.593 0.730 0.750 0.250 CB 0.851 9 residues pruned to eliminate duplicates Z: 6 4.698 1.715 0.086 0.724 0.800 0.000 CB 1.152 6 residues pruned to eliminate duplicates Z: 15 7.492 1.560 0.522 0.639 0.786 0.643 CB 0.942 10 residues pruned to eliminate duplicates Z: 10 9.846 1.620 0.402 0.620 1.000 0.889 N 1.290 Z: 15 18.189 1.742 0.608 0.911 1.000 0.929 O 1.230 20 residues pruned to eliminate duplicates Z: 16 19.936 1.794 0.665 0.947 1.000 1.000 CB 1.191 16 residues pruned to eliminate duplicates Z: 24 16.346 1.755 0.544 0.548 0.913 0.696 CB 1.315 22 residues pruned to eliminate duplicates Z: 8 9.198 1.691 0.877 0.857 0.714 0.714 CB 1.130 8 residues pruned to eliminate duplicates Z: 20 14.345 1.688 0.666 0.497 0.895 0.579 N 1.312 20 residues pruned to eliminate duplicates Z: 20 12.531 1.730 0.526 0.590 0.789 0.579 CB 1.265 21 residues pruned to eliminate duplicates Z: 19 19.859 1.778 0.603 0.859 1.000 0.611 CB 1.208 19 residues pruned to eliminate duplicates Z: 11 8.387 1.751 0.421 0.668 0.800 0.500 CB 1.141 11 residues pruned to eliminate duplicates Z: 21 11.580 1.726 0.554 0.570 0.750 0.700 CB 1.203 21 residues pruned to eliminate duplicates Z: 21 18.595 1.752 0.774 0.728 0.900 0.750 CB 1.211 21 residues pruned to eliminate duplicates Z: 22 19.571 1.811 0.740 0.660 0.952 0.524 CB 1.226 22 residues pruned to eliminate duplicates Z: 22 17.916 1.760 0.673 0.666 0.952 0.667 CB 1.196 22 residues pruned to eliminate duplicates Z: 25 13.343 1.746 0.661 0.433 0.792 0.583 CB 1.271 24 residues pruned to eliminate duplicates Z: 15 17.775 1.809 0.709 0.896 1.000 0.857 CB 1.101 15 residues pruned to eliminate duplicates Z: 16 17.299 1.792 0.686 0.863 0.933 0.733 CB 1.162 16 residues pruned to eliminate duplicates Z: 15 13.738 1.829 0.510 0.850 0.857 0.857 CB 1.149 15 residues pruned to eliminate duplicates Z: 6 2.950 1.127 1.129 0.284 1.000 0.600 N 0.701 Z: 15 10.881 1.544 0.701 0.794 0.929 0.714 CB 0.921 9 residues pruned to eliminate duplicates Z: 10 10.058 1.516 0.755 0.761 0.889 0.556 N 1.124 11 residues pruned to eliminate duplicates Z: 13 11.089 1.648 0.647 0.833 0.917 0.667 CB 0.966 14 residues pruned to eliminate duplicates Z: 10 9.607 1.506 0.600 0.799 0.889 0.667 CB 1.151 10 residues pruned to eliminate duplicates Z: 13 7.502 1.615 0.249 0.745 0.917 0.667 CB 0.940 13 residues pruned to eliminate duplicates Z: 9 4.808 1.604 0.124 0.616 0.875 0.625 CB 0.965 9 residues pruned to eliminate duplicates Z: 10 5.194 1.575 0.623 0.474 0.889 0.778 CB 0.783 10 residues pruned to eliminate duplicates Z: 10 4.263 1.670 0.460 0.562 0.556 0.444 CB 0.988 10 residues pruned to eliminate duplicates Z: 11 6.943 1.634 0.715 0.658 0.800 0.500 CB 0.846 11 residues pruned to eliminate duplicates Z: 10 6.575 1.619 0.499 0.353 0.889 0.667 CB 1.191 10 residues pruned to eliminate duplicates Z: 11 6.697 1.646 0.293 0.567 0.900 0.200 CB 1.036 11 residues pruned to eliminate duplicates Z: 16 16.444 1.927 0.400 0.686 0.933 0.667 O 1.421 18 residues pruned to eliminate duplicates Z: 12 22.398 1.962 0.679 0.917 1.000 0.909 O 1.447 15 residues pruned to eliminate duplicates Z: 16 17.466 1.775 0.526 0.879 1.000 0.867 O 1.208 16 residues pruned to eliminate duplicates Z: 10 8.784 1.777 0.836 0.517 0.778 0.444 CB 1.135 10 residues pruned to eliminate duplicates Z: 12 18.084 1.951 0.571 0.839 0.909 0.818 O 1.461 12 residues pruned to eliminate duplicates Z: 13 22.244 1.926 0.602 0.835 1.000 0.833 O 1.559 13 residues pruned to eliminate duplicates Z: 14 9.632 1.715 0.817 0.420 0.769 0.538 CB 1.211 14 residues pruned to eliminate duplicates Z: 19 14.299 1.920 0.295 0.645 0.833 0.667 CB 1.421 18 residues pruned to eliminate duplicates Z: 13 15.419 1.808 0.522 0.883 1.000 0.917 O 1.169 13 residues pruned to eliminate duplicates Z: 11 17.766 1.899 0.736 0.805 0.900 0.700 CB 1.450 11 residues pruned to eliminate duplicates Z: 25 18.304 1.830 0.386 0.612 0.917 0.583 O 1.445 23 residues pruned to eliminate duplicates Z: 15 20.184 1.740 0.729 0.908 1.000 0.857 O 1.273 12 residues pruned to eliminate duplicates Z: 14 22.016 1.861 0.693 0.890 1.000 0.769 O 1.395 15 residues pruned to eliminate duplicates Z: 9 6.620 1.523 0.878 0.857 0.875 0.750 CB 0.689 Z: 8 9.165 1.555 0.734 0.902 1.000 0.857 CB 0.917 9 residues pruned to eliminate duplicates Z: 11 9.839 1.457 0.642 0.891 1.000 0.600 CB 0.935 8 residues pruned to eliminate duplicates Z: 9 6.580 1.509 0.735 0.823 0.875 0.625 CB 0.768 9 residues pruned to eliminate duplicates Z: 9 6.285 1.472 0.359 0.678 1.000 0.500 N 0.943 9 residues pruned to eliminate duplicates Z: 14 6.300 1.409 0.489 0.806 0.846 0.385 CB 0.753 10 residues pruned to eliminate duplicates Z: 10 3.695 1.514 0.092 0.790 0.667 0.444 CB 0.867 10 residues pruned to eliminate duplicates Z: 8 4.139 1.413 0.084 0.611 0.857 0.714 C 1.072 5 residues pruned to eliminate duplicates Z: 16 11.716 1.622 0.467 0.840 1.000 0.733 CB 0.948 10 residues pruned to eliminate duplicates Z: 16 6.522 1.512 0.571 0.779 0.867 0.800 CB 0.639 16 residues pruned to eliminate duplicates 6 1.952 1.521 0.320 0.339 0.800 0.200 CB 0.647 ? Z: 9 5.996 1.771 0.468 0.580 0.625 0.625 CB 1.208 9 residues pruned to eliminate duplicates Z: 9 5.468 1.576 0.530 0.509 0.750 0.125 CB 1.059 9 residues pruned to eliminate duplicates Z: 11 7.323 1.709 0.466 0.777 0.700 0.400 CB 1.034 11 residues pruned to eliminate duplicates Z: 10 8.601 1.706 0.658 0.797 0.778 0.778 CB 1.005 10 residues pruned to eliminate duplicates Z: 9 7.096 1.676 1.016 0.515 0.875 0.750 CB 0.836 9 residues pruned to eliminate duplicates Z: 10 8.993 1.724 0.631 0.725 0.889 0.667 CB 0.980 10 residues pruned to eliminate duplicates Z: 10 6.514 1.662 0.685 0.549 0.778 0.444 CB 0.950 10 residues pruned to eliminate duplicates Z: 11 8.377 1.613 0.631 0.613 0.800 0.400 N 1.131 10 residues pruned to eliminate duplicates Z: 12 11.411 1.618 0.779 0.868 1.000 0.818 CB 0.873 12 residues pruned to eliminate duplicates 7 1.680 1.390 0.415 0.580 0.500 0.333 CB 0.646 ? Z: 9 6.181 1.659 0.633 0.264 0.875 0.375 CB 1.206 Z: 14 11.510 1.656 0.573 0.803 1.000 0.769 CB 0.941 22 residues pruned to eliminate duplicates Z: 7 8.118 1.582 0.383 0.861 1.000 0.833 O 1.113 Z: 6 8.217 1.697 0.390 0.856 1.000 0.600 CB 1.150 10 residues pruned to eliminate duplicates Z: 7 7.958 1.624 0.542 0.822 1.000 0.833 O 0.981 7 residues pruned to eliminate duplicates Z: 7 11.681 1.717 0.783 0.853 1.000 0.833 O 1.152 7 residues pruned to eliminate duplicates Z: 14 11.601 1.669 0.782 0.821 0.923 0.692 CB 0.887 14 residues pruned to eliminate duplicates Z: 14 6.129 1.640 0.369 0.420 0.769 0.154 CB 1.070 14 residues pruned to eliminate duplicates Z: 9 4.519 1.616 0.604 0.455 0.750 0.500 CB 0.860 9 residues pruned to eliminate duplicates Z: 14 10.802 1.718 0.790 0.469 0.923 0.538 CB 1.089 14 residues pruned to eliminate duplicates Z: 16 13.361 1.715 0.570 0.679 0.867 0.600 CB 1.253 16 residues pruned to eliminate duplicates Z: 13 10.135 1.693 0.786 0.499 0.917 0.417 CB 1.057 13 residues pruned to eliminate duplicates Z: 9 11.772 1.809 0.569 0.661 0.875 0.500 O 1.444 9 residues pruned to eliminate duplicates Z: 21 12.234 1.694 0.613 0.379 0.850 0.300 CB 1.339 21 residues pruned to eliminate duplicates Z: 14 7.091 1.650 0.143 0.679 0.923 0.462 N 0.959 14 residues pruned to eliminate duplicates Z: 16 6.816 1.736 0.541 0.310 0.733 0.333 CB 1.107 Z: 9 6.646 1.806 0.729 0.695 0.625 0.000 CB 1.008 7 residues pruned to eliminate duplicates Z: 12 10.468 1.802 0.782 0.807 0.636 0.636 CB 1.181 30 residues pruned to eliminate duplicates Z: 12 8.924 1.701 0.860 0.827 0.818 0.455 CB 0.783 12 residues pruned to eliminate duplicates Z: 8 6.222 1.760 0.280 0.461 0.857 0.286 CB 1.267 8 residues pruned to eliminate duplicates Z: 12 11.061 1.764 1.080 0.688 0.636 0.273 N 1.203 12 residues pruned to eliminate duplicates Z: 26 13.404 1.736 0.731 0.637 0.680 0.280 CB 1.153 26 residues pruned to eliminate duplicates Z: 16 14.378 1.772 0.619 0.735 0.867 0.533 CB 1.209 18 residues pruned to eliminate duplicates Z: 20 16.485 1.680 0.822 0.779 0.789 0.474 CB 1.223 20 residues pruned to eliminate duplicates Z: 22 14.778 1.797 0.548 0.687 0.762 0.333 N 1.282 22 residues pruned to eliminate duplicates Z: 7 6.953 1.797 0.236 0.774 0.833 0.500 O 1.203 7 residues pruned to eliminate duplicates Z: 23 18.487 1.767 0.594 0.611 0.864 0.545 O 1.459 23 residues pruned to eliminate duplicates Z: 22 12.999 1.714 0.576 0.693 0.810 0.619 O 1.087 22 residues pruned to eliminate duplicates Z: 17 7.231 1.662 0.578 0.444 0.500 0.312 O 1.460 17 residues pruned to eliminate duplicates Z: 7 2.515 1.492 0.298 0.320 0.667 0.333 O 0.970 7 residues pruned to eliminate duplicates Z: 16 8.375 1.543 0.424 0.487 0.867 0.533 O 1.151 16 residues pruned to eliminate duplicates Z: 8 4.972 1.693 0.551 0.365 0.571 0.286 CB 1.448 Z: 18 15.286 1.723 0.570 0.841 0.941 0.529 CB 1.086 26 residues pruned to eliminate duplicates Z: 18 16.330 1.708 0.571 0.866 0.941 0.529 CB 1.147 18 residues pruned to eliminate duplicates Z: 31 19.448 1.750 0.579 0.692 0.833 0.567 CB 1.294 31 residues pruned to eliminate duplicates Z: 15 11.353 1.789 0.450 0.791 0.786 0.500 CB 1.153 15 residues pruned to eliminate duplicates Z: 11 5.102 1.711 0.356 0.442 0.600 0.400 O 1.230 11 residues pruned to eliminate duplicates Z: 23 12.186 1.752 0.572 0.576 0.727 0.455 CB 1.206 23 residues pruned to eliminate duplicates Z: 14 4.542 1.598 0.444 0.343 0.692 0.231 CB 0.935 14 residues pruned to eliminate duplicates Z: 27 18.747 1.775 0.684 0.597 0.808 0.577 CB 1.387 27 residues pruned to eliminate duplicates Z: 28 14.893 1.719 0.694 0.678 0.741 0.519 CB 1.129 28 residues pruned to eliminate duplicates Z: 14 12.671 1.811 0.408 0.546 0.923 0.615 N 1.427 17 residues pruned to eliminate duplicates Z: 15 11.659 1.776 0.890 0.793 0.786 0.643 CB 0.914 14 residues pruned to eliminate duplicates Z: 9 6.749 1.669 0.660 0.676 0.750 0.375 CB 0.977 9 residues pruned to eliminate duplicates Z: 17 9.639 1.846 0.423 0.519 0.812 0.500 CB 1.108 14 residues pruned to eliminate duplicates Z: 35 26.868 1.804 0.707 0.865 0.912 0.735 CB 1.202 35 residues pruned to eliminate duplicates Z: 21 18.800 1.839 0.639 0.818 0.950 0.650 CB 1.114 22 residues pruned to eliminate duplicates Z: 18 22.978 1.861 0.677 0.925 0.941 0.765 CB 1.331 18 residues pruned to eliminate duplicates Z: 18 15.671 1.772 0.674 0.839 0.941 0.588 CB 1.017 18 residues pruned to eliminate duplicates Z: 9 16.599 2.011 1.054 0.909 1.000 0.875 CB 1.008 9 residues pruned to eliminate duplicates Z: 20 20.544 1.825 0.715 0.764 0.895 0.263 CB 1.332 20 residues pruned to eliminate duplicates Z: 14 13.330 1.739 0.779 0.824 0.923 0.615 CB 0.978 14 residues pruned to eliminate duplicates Z: 18 14.317 1.811 0.697 0.802 0.941 0.765 CB 0.922 18 residues pruned to eliminate duplicates Z: 11 16.439 2.007 0.594 0.846 0.900 0.700 CB 1.341 11 residues pruned to eliminate duplicates Z: 14 13.003 1.877 0.569 0.835 0.923 0.769 CB 0.994 14 residues pruned to eliminate duplicates Z: 16 17.294 1.960 0.834 0.841 0.800 0.467 CB 1.158 16 residues pruned to eliminate duplicates Z: 25 13.552 1.692 0.509 0.580 0.833 0.500 N 1.204 25 residues pruned to eliminate duplicates Z: 14 12.533 1.815 0.513 0.691 0.846 0.769 CB 1.256 14 residues pruned to eliminate duplicates Z: 45 17.419 1.705 0.621 0.585 0.773 0.364 CB 1.133 44 residues pruned to eliminate duplicates Z: 24 26.428 1.878 0.827 0.877 1.000 0.739 CB 1.167 24 residues pruned to eliminate duplicates Z: 33 24.297 1.792 0.766 0.734 0.906 0.531 CB 1.214 33 residues pruned to eliminate duplicates Z: 11 17.565 1.928 0.652 0.788 1.000 0.900 CB 1.354 11 residues pruned to eliminate duplicates Z: 24 25.181 1.899 0.924 0.801 0.870 0.565 CB 1.270 24 residues pruned to eliminate duplicates Z: 25 18.704 1.805 0.785 0.766 0.917 0.542 CB 1.021 25 residues pruned to eliminate duplicates Z: 14 13.577 1.794 0.662 0.695 0.846 0.385 CB 1.249 14 residues pruned to eliminate duplicates Z: 11 8.176 1.693 0.290 0.659 0.800 0.800 O 1.277 11 residues pruned to eliminate duplicates Z: 13 12.917 1.758 0.608 0.668 0.833 0.667 CB 1.355 13 residues pruned to eliminate duplicates Z: 13 11.973 1.836 0.396 0.687 0.833 0.500 CB 1.363 13 residues pruned to eliminate duplicates Z: 32 27.213 1.861 0.745 0.788 0.903 0.645 CB 1.294 32 residues pruned to eliminate duplicates Z: 8 7.938 1.818 0.554 0.637 0.714 0.571 O 1.308 8 residues pruned to eliminate duplicates Z: 32 20.167 1.746 0.520 0.627 0.871 0.677 CB 1.391 32 residues pruned to eliminate duplicates Z: 24 22.670 1.768 0.701 0.761 0.957 0.652 N 1.303 24 residues pruned to eliminate duplicates Z: 16 17.236 1.810 0.533 0.887 0.933 0.600 CB 1.240 16 residues pruned to eliminate duplicates Z: 9 6.832 1.715 0.639 0.603 0.750 0.500 CB 1.039 9 residues pruned to eliminate duplicates Z: 16 14.189 1.762 0.798 0.834 0.800 0.400 CB 1.084 16 residues pruned to eliminate duplicates Z: 8 4.410 1.756 0.656 0.639 0.571 0.286 CB 0.881 8 residues pruned to eliminate duplicates Z: 11 10.235 1.757 0.788 0.829 0.900 0.700 CB 0.861 11 residues pruned to eliminate duplicates 318 residues left after pruning, divided into chains as follows: A: 26 B: 6 C: 14 D: 26 E: 60 F: 13 G: 13 H: 24 I: 9 J: 21 K: 41 L: 65 CC for partial structure against native data = 44.75 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.577, Connect. = 0.640 for dens.mod. cycle 1 = 0.300, Contrast = 0.674, Connect. = 0.682 for dens.mod. cycle 2 = 0.300, Contrast = 0.792, Connect. = 0.714 for dens.mod. cycle 3 = 0.300, Contrast = 0.802, Connect. = 0.719 for dens.mod. cycle 4 = 0.300, Contrast = 0.811, Connect. = 0.722 for dens.mod. cycle 5 = 0.300, Contrast = 0.809, Connect. = 0.724 for dens.mod. cycle 6 = 0.300, Contrast = 0.811, Connect. = 0.726 for dens.mod. cycle 7 = 0.300, Contrast = 0.807, Connect. = 0.727 for dens.mod. cycle 8 = 0.300, Contrast = 0.807, Connect. = 0.728 for dens.mod. cycle 9 = 0.300, Contrast = 0.804, Connect. = 0.729 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1313 peaks > 0.5 sigma used to seed fragment search Space for about 750 unique residues taking solvent into account 246 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 11.452 1.987 0.657 0.850 1.000 0.875 CB 0.911 B: 39 36.195 1.894 0.694 0.934 0.974 0.921 CB 1.311 C: 13 21.128 1.909 0.825 0.898 1.000 0.917 CB 1.253 4 residues pruned to eliminate duplicates D: 25 20.216 1.811 0.580 0.859 0.958 0.667 CB 1.107 9 residues pruned to eliminate duplicates E: 32 23.531 1.821 0.587 0.853 0.935 0.871 CB 1.155 30 residues pruned to eliminate duplicates F: 16 18.668 2.018 0.437 0.901 0.933 0.667 CB 1.271 G: 29 30.649 1.873 0.854 0.887 0.964 0.750 CB 1.247 29 residues pruned to eliminate duplicates H: 10 5.326 1.989 0.347 0.365 0.667 0.444 CB 1.150 I: 6 5.064 1.796 0.875 0.361 0.800 0.800 CB 0.976 J: 21 17.491 1.774 0.523 0.854 0.950 0.750 CB 1.125 K: 17 16.023 1.924 0.326 0.909 0.938 0.750 O 1.189 20 residues pruned to eliminate duplicates L: 6 2.800 1.312 0.538 0.161 1.000 0.400 CB 0.938 M: 27 26.148 1.913 0.639 0.922 0.962 0.769 CB 1.197 27 residues pruned to eliminate duplicates N: 12 7.709 1.750 0.355 0.318 0.909 0.636 CB 1.318 O: 12 13.811 1.661 0.671 0.881 1.000 1.000 CB 1.087 6 1.641 1.623 0.234 0.314 0.600 0.400 CB 0.750 ? P: 27 23.428 1.840 0.634 0.917 0.923 0.692 CB 1.168 27 residues pruned to eliminate duplicates Q: 8 7.580 1.594 0.654 0.812 1.000 0.714 CB 0.828 R: 17 12.706 1.679 0.644 0.672 0.938 0.625 CB 1.047 S: 12 11.391 1.960 0.577 0.653 0.909 0.636 CB 1.060 T: 9 3.545 1.531 0.291 0.324 0.750 0.375 CB 1.025 U: 21 21.366 1.793 0.747 0.895 0.950 0.850 CB 1.151 21 residues pruned to eliminate duplicates V: 30 17.550 1.878 0.484 0.563 0.862 0.655 O 1.277 31 residues pruned to eliminate duplicates W: 8 5.297 1.847 -0.020 0.456 0.857 0.714 O 1.350 X: 11 13.632 1.698 1.062 0.857 1.000 0.800 CB 0.907 Y: 33 16.194 1.860 0.506 0.461 0.812 0.438 CB 1.308 31 residues pruned to eliminate duplicates Z: 8 2.998 1.463 0.463 0.298 0.714 0.286 N 0.929 Z: 6 3.057 1.952 -0.137 0.275 0.800 0.800 O 1.308 8 residues pruned to eliminate duplicates Z: 8 8.326 1.767 0.894 0.826 0.714 0.429 CB 0.993 8 residues pruned to eliminate duplicates Z: 13 15.935 1.951 0.404 0.891 1.000 0.917 O 1.207 12 residues pruned to eliminate duplicates Z: 12 17.995 1.770 0.921 0.796 1.000 0.636 CB 1.232 6 residues pruned to eliminate duplicates 6 1.386 1.603 0.322 0.478 0.600 0.400 CB 0.498 ? Z: 10 16.007 1.681 0.785 0.891 1.000 0.778 O 1.278 11 residues pruned to eliminate duplicates Z: 24 10.286 1.648 0.597 0.587 0.783 0.304 CB 0.958 24 residues pruned to eliminate duplicates Z: 19 18.167 1.677 0.826 0.877 1.000 0.833 CB 1.015 19 residues pruned to eliminate duplicates Z: 11 11.398 1.693 0.359 0.891 1.000 0.900 O 1.126 Z: 6 3.108 1.207 0.963 0.810 0.800 0.800 N 0.560 Z: 17 14.740 1.666 0.823 0.865 0.938 0.562 CB 0.948 17 residues pruned to eliminate duplicates Z: 13 15.856 1.804 0.546 0.919 1.000 1.000 CB 1.157 13 residues pruned to eliminate duplicates Z: 6 3.815 1.574 0.623 0.489 1.000 0.800 CB 0.675 Z: 13 2.884 1.551 0.181 0.293 0.667 0.417 CB 0.860 Z: 10 3.461 1.488 0.280 0.334 0.667 0.444 N 1.090 Z: 10 8.057 1.734 0.695 0.807 0.889 0.778 CB 0.786 5 residues pruned to eliminate duplicates Z: 7 3.411 1.515 0.137 0.507 0.833 0.333 N 0.963 Z: 18 13.896 1.722 0.473 0.858 0.882 0.765 CB 1.109 18 residues pruned to eliminate duplicates Z: 26 23.871 1.823 0.671 0.905 1.000 0.960 CB 1.115 26 residues pruned to eliminate duplicates Z: 7 6.438 1.884 0.000 0.538 1.000 0.833 O 1.344 7 residues pruned to eliminate duplicates Z: 15 11.097 1.824 0.443 0.851 0.786 0.500 CB 1.061 15 residues pruned to eliminate duplicates Z: 15 9.064 1.469 0.694 0.716 0.929 0.429 CB 0.862 Z: 13 10.863 1.723 0.291 0.934 1.000 1.000 CB 0.983 Z: 8 3.463 1.357 0.517 0.378 0.857 0.429 CB 0.846 Z: 6 8.829 1.871 0.271 0.849 1.000 0.600 O 1.231 6 residues pruned to eliminate duplicates Z: 12 10.982 1.754 0.869 0.792 0.636 0.455 CB 1.229 11 residues pruned to eliminate duplicates Z: 13 7.415 1.565 0.287 0.607 1.000 0.833 CB 0.960 Z: 6 3.625 1.744 0.045 0.279 1.000 0.600 CB 1.141 6 residues pruned to eliminate duplicates Z: 6 2.949 1.244 0.130 0.770 1.000 0.600 N 0.739 Z: 10 8.300 1.601 0.560 0.750 0.778 0.444 CB 1.139 8 residues pruned to eliminate duplicates Z: 8 6.378 1.546 0.412 0.776 0.714 0.714 O 1.212 8 residues pruned to eliminate duplicates Z: 6 6.227 1.779 0.489 0.576 1.000 0.600 CB 0.977 Z: 10 3.741 1.417 0.324 0.353 0.667 0.556 CB 1.169 Z: 8 2.946 1.455 0.009 0.225 0.857 0.571 CB 1.220 Z: 7 2.217 1.454 0.242 0.319 0.667 0.333 C 0.918 Z: 10 6.997 1.637 0.130 0.795 0.889 0.444 O 1.096 8 residues pruned to eliminate duplicates Z: 9 2.196 1.467 0.782 0.286 0.500 0.250 CB 0.755 Z: 8 2.482 1.374 0.410 0.281 0.571 0.429 N 1.084 Z: 13 14.043 1.825 0.905 0.839 0.750 0.500 CB 1.161 13 residues pruned to eliminate duplicates Z: 11 12.047 1.862 0.883 0.808 0.800 0.600 CB 1.038 3 residues pruned to eliminate duplicates Z: 10 4.646 1.658 0.538 0.790 0.778 0.556 CB 0.605 Z: 13 14.738 1.746 0.549 0.905 1.000 0.917 CB 1.120 13 residues pruned to eliminate duplicates Z: 6 2.865 1.858 0.307 0.722 0.600 0.600 CB 0.720 Z: 7 2.806 1.575 0.230 0.248 0.667 0.333 O 1.185 Z: 12 5.034 1.647 0.233 0.450 0.636 0.273 CB 1.236 19 residues pruned to eliminate duplicates Z: 16 9.709 1.653 0.485 0.812 0.867 0.533 CB 0.898 10 residues pruned to eliminate duplicates Z: 16 17.637 1.673 0.770 0.814 1.000 0.533 CB 1.170 6 residues pruned to eliminate duplicates Z: 6 2.653 1.323 0.528 0.419 0.800 0.400 CB 0.798 Z: 14 13.204 1.773 0.299 0.906 1.000 0.846 O 1.130 10 residues pruned to eliminate duplicates Z: 16 10.303 1.720 0.588 0.787 0.933 0.533 CB 0.811 16 residues pruned to eliminate duplicates Z: 15 7.546 1.562 0.456 0.772 0.643 0.286 CB 1.084 15 residues pruned to eliminate duplicates Z: 8 5.345 1.839 0.136 0.872 1.000 0.571 CB 0.705 14 residues pruned to eliminate duplicates Z: 8 4.966 1.421 0.590 0.568 0.857 0.571 CB 0.908 Z: 14 7.595 1.706 0.671 0.682 0.692 0.308 CB 0.903 14 residues pruned to eliminate duplicates Z: 16 17.223 1.772 1.019 0.830 0.867 0.533 CB 1.079 16 residues pruned to eliminate duplicates Z: 9 6.082 1.655 0.481 0.430 0.875 0.250 CB 1.079 Z: 6 3.154 1.433 0.324 0.413 0.800 0.600 N 1.018 Z: 8 3.547 1.363 1.069 0.338 0.857 0.286 N 0.662 Z: 11 3.032 1.374 0.320 0.203 0.800 0.500 CB 0.939 Z: 17 6.952 1.474 0.544 0.483 0.875 0.375 CB 0.888 Z: 25 21.177 1.865 0.692 0.867 0.917 0.542 CB 1.093 26 residues pruned to eliminate duplicates Z: 16 14.171 1.719 0.564 0.828 0.933 0.467 CB 1.098 12 residues pruned to eliminate duplicates Z: 9 3.910 1.569 0.210 0.289 0.750 0.250 CB 1.230 Z: 21 5.472 1.416 0.394 0.431 0.800 0.500 CB 0.833 Z: 14 11.895 1.640 0.265 0.932 1.000 0.923 CB 1.111 23 residues pruned to eliminate duplicates Z: 12 3.321 1.529 0.475 0.349 0.727 0.455 CB 0.719 Z: 18 7.812 1.447 0.596 0.620 0.824 0.471 CB 0.889 18 residues pruned to eliminate duplicates Z: 10 3.319 1.327 0.230 0.488 0.778 0.556 N 0.881 Z: 6 4.586 1.550 0.913 0.683 0.600 0.600 O 0.974 Z: 6 7.600 1.396 0.592 0.791 1.000 0.600 N 1.185 Z: 10 3.442 1.671 0.446 0.605 0.333 0.222 CB 1.290 10 residues pruned to eliminate duplicates Z: 9 12.132 1.779 0.389 0.816 1.000 0.875 CB 1.320 9 residues pruned to eliminate duplicates Z: 7 2.305 1.442 1.085 0.278 0.667 0.500 CB 0.603 Z: 13 13.236 1.685 0.678 0.816 0.833 0.500 CB 1.232 13 residues pruned to eliminate duplicates Z: 20 15.809 1.799 0.495 0.790 0.789 0.579 CB 1.324 20 residues pruned to eliminate duplicates Z: 11 12.503 1.662 0.666 0.829 1.000 0.600 CB 1.075 20 residues pruned to eliminate duplicates Z: 24 20.299 1.721 0.571 0.896 0.913 0.783 CB 1.227 25 residues pruned to eliminate duplicates Z: 11 5.321 1.450 0.224 0.472 0.900 0.600 N 1.084 8 1.486 1.378 0.469 0.232 0.571 0.429 CB 0.663 ? Z: 23 19.748 1.708 0.637 0.906 0.955 0.909 O 1.122 16 residues pruned to eliminate duplicates Z: 9 6.195 1.435 0.376 0.485 1.000 0.500 N 1.126 Z: 7 6.471 1.568 0.241 0.823 0.833 0.333 O 1.232 7 residues pruned to eliminate duplicates 6 1.692 1.486 0.246 0.298 0.600 0.400 CB 0.853 ? Z: 9 3.709 1.493 0.396 0.262 0.750 0.500 CB 1.101 Z: 10 6.489 1.564 0.676 0.880 0.889 0.889 CB 0.673 Z: 15 11.117 1.550 0.432 0.862 1.000 0.857 CB 0.982 12 residues pruned to eliminate duplicates Z: 16 10.616 1.748 0.434 0.774 0.867 0.400 CB 0.990 16 residues pruned to eliminate duplicates Z: 6 4.528 1.597 0.524 0.863 1.000 0.800 CB 0.610 Z: 19 12.994 1.748 0.452 0.631 0.833 0.611 CB 1.280 19 residues pruned to eliminate duplicates Z: 14 15.423 1.774 0.516 0.896 0.923 0.692 CB 1.234 14 residues pruned to eliminate duplicates Z: 6 5.061 1.660 1.090 0.759 1.000 0.400 CB 0.518 Z: 6 3.715 1.637 0.396 0.883 1.000 1.000 CB 0.526 Z: 12 12.307 1.756 0.409 0.882 1.000 0.909 CB 1.085 12 residues pruned to eliminate duplicates Z: 15 3.396 1.359 0.372 0.310 0.714 0.357 N 0.841 Z: 6 2.660 1.336 0.038 0.623 0.800 0.800 CB 0.955 Z: 15 16.005 1.746 0.716 0.828 0.857 0.714 CB 1.255 15 residues pruned to eliminate duplicates Z: 7 3.385 1.622 0.393 0.693 0.833 0.500 CB 0.615 4 residues pruned to eliminate duplicates Z: 6 5.081 1.885 0.430 0.594 0.800 0.800 CB 0.963 Z: 24 17.028 1.728 0.383 0.824 0.913 0.696 CB 1.228 24 residues pruned to eliminate duplicates Z: 23 15.661 1.789 0.785 0.704 0.818 0.409 CB 1.062 23 residues pruned to eliminate duplicates Z: 8 3.354 1.351 0.202 0.528 0.857 0.286 N 0.885 Z: 7 4.307 1.410 1.269 0.357 0.667 0.500 CB 0.961 Z: 11 7.218 1.562 0.355 0.763 0.800 0.700 CB 1.067 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 15 8.752 1.545 0.586 0.364 0.929 0.571 CB 1.189 15 residues pruned to eliminate duplicates Z: 27 23.772 1.751 0.610 0.906 0.962 0.885 CB 1.223 27 residues pruned to eliminate duplicates Z: 10 8.573 1.637 0.566 0.785 0.778 0.778 O 1.116 10 residues pruned to eliminate duplicates Z: 11 8.982 1.576 0.825 0.736 0.800 0.700 CB 0.999 11 residues pruned to eliminate duplicates Z: 11 12.481 1.628 0.543 0.716 1.000 0.500 CB 1.293 11 residues pruned to eliminate duplicates Z: 22 9.384 1.500 0.483 0.582 0.762 0.381 CB 1.117 22 residues pruned to eliminate duplicates Z: 11 6.609 1.659 0.617 0.677 0.600 0.300 CB 1.103 11 residues pruned to eliminate duplicates Z: 19 20.149 1.757 0.789 0.788 0.889 0.611 CB 1.320 19 residues pruned to eliminate duplicates Z: 18 18.778 1.801 0.710 0.845 0.882 0.529 CB 1.246 18 residues pruned to eliminate duplicates Z: 21 16.417 1.685 0.695 0.764 0.900 0.550 CB 1.130 21 residues pruned to eliminate duplicates Z: 20 16.156 1.710 0.655 0.805 0.895 0.526 CB 1.121 20 residues pruned to eliminate duplicates Z: 20 17.643 1.739 0.616 0.758 0.895 0.368 CB 1.279 20 residues pruned to eliminate duplicates Z: 14 10.188 1.640 0.544 0.752 0.846 0.538 CB 1.053 14 residues pruned to eliminate duplicates Z: 13 13.080 1.778 0.604 0.612 0.917 0.250 N 1.299 13 residues pruned to eliminate duplicates Z: 25 15.371 1.660 0.471 0.674 0.875 0.250 CB 1.251 25 residues pruned to eliminate duplicates Z: 10 7.618 1.796 0.421 0.696 0.778 0.556 CB 1.070 10 residues pruned to eliminate duplicates Z: 15 12.706 1.838 0.452 0.714 0.857 0.571 CB 1.222 15 residues pruned to eliminate duplicates Z: 21 16.477 1.703 0.652 0.724 0.900 0.700 CB 1.189 21 residues pruned to eliminate duplicates Z: 17 15.642 1.848 0.516 0.785 0.875 0.500 CB 1.241 17 residues pruned to eliminate duplicates Z: 12 13.861 1.831 0.653 0.842 0.909 0.909 CB 1.132 12 residues pruned to eliminate duplicates Z: 24 13.768 1.695 0.506 0.684 0.783 0.478 CB 1.214 24 residues pruned to eliminate duplicates Z: 16 17.128 1.803 0.525 0.785 0.933 0.600 CB 1.342 16 residues pruned to eliminate duplicates Z: 22 16.855 1.781 0.587 0.816 0.810 0.524 CB 1.222 22 residues pruned to eliminate duplicates Z: 25 21.195 1.776 0.477 0.839 0.958 0.750 CB 1.285 25 residues pruned to eliminate duplicates Z: 10 7.894 1.634 0.430 0.685 0.889 0.556 CB 1.069 10 residues pruned to eliminate duplicates Z: 14 10.611 1.548 0.536 0.644 0.846 0.462 N 1.279 14 residues pruned to eliminate duplicates Z: 15 14.416 1.619 0.570 0.845 0.929 0.857 CB 1.214 21 residues pruned to eliminate duplicates Z: 10 10.349 1.682 0.727 0.712 0.778 0.444 CB 1.260 10 residues pruned to eliminate duplicates Z: 18 9.913 1.595 0.361 0.645 0.824 0.529 CB 1.175 18 residues pruned to eliminate duplicates Z: 15 11.144 1.621 0.419 0.718 0.929 0.643 CB 1.145 15 residues pruned to eliminate duplicates Z: 13 11.906 1.736 0.234 0.808 1.000 0.833 CB 1.227 13 residues pruned to eliminate duplicates Z: 19 10.239 1.657 0.311 0.670 0.833 0.722 CB 1.139 19 residues pruned to eliminate duplicates Z: 14 7.149 1.581 0.296 0.369 0.923 0.538 CB 1.206 13 residues pruned to eliminate duplicates Z: 14 14.640 1.635 0.555 0.897 1.000 0.615 CB 1.143 15 residues pruned to eliminate duplicates Z: 15 14.606 1.629 0.616 0.857 0.929 0.929 CB 1.177 15 residues pruned to eliminate duplicates Z: 9 6.322 1.716 0.289 0.709 0.625 0.375 O 1.337 9 residues pruned to eliminate duplicates Z: 11 6.633 1.557 0.393 0.503 0.800 0.200 CB 1.206 Z: 16 16.449 1.723 0.451 0.871 1.000 0.667 CB 1.239 27 residues pruned to eliminate duplicates Z: 18 8.272 1.709 0.278 0.548 0.765 0.529 N 1.147 18 residues pruned to eliminate duplicates Z: 12 9.846 1.623 0.518 0.619 0.909 0.545 O 1.185 12 residues pruned to eliminate duplicates Z: 13 11.005 1.688 0.239 0.746 1.000 0.667 N 1.219 13 residues pruned to eliminate duplicates Z: 13 9.210 1.709 0.596 0.421 0.833 0.333 N 1.270 13 residues pruned to eliminate duplicates Z: 9 6.130 1.656 0.503 0.645 0.750 0.500 CB 1.014 9 residues pruned to eliminate duplicates Z: 13 6.235 1.570 0.473 0.592 0.750 0.500 N 0.950 13 residues pruned to eliminate duplicates Z: 19 13.462 1.663 0.633 0.770 0.889 0.556 CB 1.035 19 residues pruned to eliminate duplicates Z: 18 10.693 1.697 0.454 0.753 0.824 0.412 CB 1.019 18 residues pruned to eliminate duplicates Z: 17 10.101 1.582 0.679 0.664 0.938 0.625 CB 0.871 17 residues pruned to eliminate duplicates Z: 17 11.806 1.712 0.692 0.682 0.812 0.438 CB 1.061 17 residues pruned to eliminate duplicates Z: 12 18.559 1.706 1.077 0.858 0.909 0.727 CB 1.279 14 residues pruned to eliminate duplicates Z: 17 13.384 1.546 0.783 0.829 0.938 0.625 CB 0.975 17 residues pruned to eliminate duplicates Z: 15 12.396 1.622 0.746 0.804 0.857 0.643 CB 1.047 15 residues pruned to eliminate duplicates Z: 7 12.964 1.695 1.000 0.830 0.833 0.500 CB 1.409 7 residues pruned to eliminate duplicates Z: 14 10.873 1.620 0.496 0.610 0.923 0.692 N 1.214 12 residues pruned to eliminate duplicates Z: 16 17.700 1.698 0.588 0.879 1.000 0.733 CB 1.229 16 residues pruned to eliminate duplicates Z: 9 5.221 1.526 0.497 0.462 0.875 0.500 CB 0.960 Z: 17 14.850 1.679 0.904 0.867 0.938 0.750 CB 0.906 26 residues pruned to eliminate duplicates Z: 6 4.075 1.477 0.467 0.549 0.800 0.800 N 1.003 5 residues pruned to eliminate duplicates Z: 17 15.968 1.675 0.647 0.863 1.000 0.625 CB 1.062 17 residues pruned to eliminate duplicates Z: 18 11.344 1.633 0.572 0.625 0.824 0.588 CB 1.157 18 residues pruned to eliminate duplicates Z: 21 7.884 1.686 0.290 0.299 0.800 0.450 N 1.268 21 residues pruned to eliminate duplicates Z: 18 19.078 1.982 0.537 0.881 1.000 0.765 CB 1.100 18 residues pruned to eliminate duplicates Z: 26 16.794 1.850 0.434 0.511 0.920 0.680 CB 1.361 29 residues pruned to eliminate duplicates Z: 9 4.107 1.913 0.585 0.723 0.375 0.250 CB 1.044 9 residues pruned to eliminate duplicates Z: 16 13.085 1.926 0.537 0.555 0.800 0.467 CB 1.353 18 residues pruned to eliminate duplicates Z: 15 14.722 2.003 0.609 0.858 0.929 0.500 CB 0.968 15 residues pruned to eliminate duplicates Z: 19 17.733 1.969 0.561 0.696 1.000 0.444 CB 1.136 19 residues pruned to eliminate duplicates Z: 29 19.832 1.880 0.488 0.638 0.964 0.679 CB 1.220 34 residues pruned to eliminate duplicates Z: 19 13.078 1.919 0.529 0.866 0.778 0.611 CB 0.989 19 residues pruned to eliminate duplicates Z: 28 18.949 1.843 0.524 0.650 0.926 0.481 CB 1.220 24 residues pruned to eliminate duplicates Z: 11 15.545 2.086 0.552 0.870 1.000 0.500 CB 1.108 11 residues pruned to eliminate duplicates Z: 19 25.072 1.932 0.666 0.902 1.000 0.833 CB 1.309 18 residues pruned to eliminate duplicates Z: 19 17.554 1.918 0.682 0.829 0.833 0.278 CB 1.158 19 residues pruned to eliminate duplicates Z: 18 17.547 2.032 0.506 0.793 0.882 0.412 CB 1.218 18 residues pruned to eliminate duplicates Z: 31 22.996 2.018 0.556 0.720 0.900 0.533 CB 1.218 28 residues pruned to eliminate duplicates Z: 16 22.969 2.022 0.915 0.912 1.000 0.733 CB 1.085 16 residues pruned to eliminate duplicates Z: 18 13.036 1.945 0.470 0.548 0.824 0.471 CB 1.282 18 residues pruned to eliminate duplicates Z: 14 10.412 2.049 0.503 0.497 0.615 0.385 CB 1.529 14 residues pruned to eliminate duplicates Z: 39 23.436 1.895 0.544 0.583 0.947 0.605 CB 1.267 39 residues pruned to eliminate duplicates Z: 24 21.291 1.957 0.681 0.713 0.870 0.609 CB 1.279 24 residues pruned to eliminate duplicates Z: 16 10.058 1.849 0.676 0.324 0.800 0.333 CB 1.272 16 residues pruned to eliminate duplicates Z: 42 24.402 1.926 0.623 0.585 0.902 0.463 CB 1.246 43 residues pruned to eliminate duplicates Z: 11 10.784 1.851 0.213 0.824 0.900 0.400 O 1.274 11 residues pruned to eliminate duplicates Z: 50 22.066 1.823 0.508 0.561 0.857 0.469 CB 1.260 50 residues pruned to eliminate duplicates Z: 36 20.522 1.975 0.572 0.603 0.829 0.486 CB 1.222 36 residues pruned to eliminate duplicates Z: 26 21.928 2.046 0.748 0.623 0.800 0.600 CB 1.365 26 residues pruned to eliminate duplicates Z: 15 19.103 1.895 0.760 0.748 0.929 0.643 CB 1.321 15 residues pruned to eliminate duplicates Z: 18 10.578 1.714 0.643 0.615 0.765 0.294 CB 1.068 18 residues pruned to eliminate duplicates Z: 21 12.640 1.729 0.620 0.571 0.750 0.550 CB 1.257 21 residues pruned to eliminate duplicates Z: 26 14.124 1.895 0.481 0.568 0.680 0.640 CB 1.386 26 residues pruned to eliminate duplicates Z: 37 22.273 1.891 0.811 0.712 0.778 0.500 CB 1.150 37 residues pruned to eliminate duplicates Z: 22 10.485 1.695 0.347 0.595 0.905 0.524 CB 1.011 22 residues pruned to eliminate duplicates Z: 48 24.229 1.925 0.494 0.605 0.915 0.489 CB 1.216 48 residues pruned to eliminate duplicates Z: 14 16.243 1.819 0.904 0.772 0.923 0.769 CB 1.108 14 residues pruned to eliminate duplicates Z: 16 14.105 1.822 0.738 0.739 0.933 0.600 CB 0.995 16 residues pruned to eliminate duplicates Z: 53 31.706 1.937 0.651 0.723 0.904 0.654 CB 1.244 53 residues pruned to eliminate duplicates Z: 50 24.584 1.939 0.554 0.599 0.857 0.469 CB 1.238 50 residues pruned to eliminate duplicates Z: 20 10.806 1.731 0.569 0.588 0.737 0.632 CB 1.138 20 residues pruned to eliminate duplicates Z: 18 7.280 1.765 0.321 0.517 0.765 0.588 CB 0.974 18 residues pruned to eliminate duplicates Z: 51 28.976 1.913 0.595 0.715 0.900 0.680 CB 1.228 51 residues pruned to eliminate duplicates Z: 37 22.770 1.855 0.548 0.692 0.889 0.667 CB 1.247 37 residues pruned to eliminate duplicates Z: 14 9.586 1.717 0.788 0.770 0.769 0.077 CB 0.886 14 residues pruned to eliminate duplicates Z: 11 9.748 1.768 0.503 0.685 0.800 0.300 CB 1.223 11 residues pruned to eliminate duplicates Z: 15 9.075 1.698 0.298 0.559 0.857 0.571 CB 1.213 15 residues pruned to eliminate duplicates Z: 18 12.940 1.809 0.568 0.642 0.824 0.529 CB 1.176 18 residues pruned to eliminate duplicates Z: 12 5.737 1.493 0.486 0.451 0.727 0.364 CB 1.126 12 residues pruned to eliminate duplicates Z: 9 7.730 1.505 0.673 0.700 0.750 0.375 CB 1.207 9 residues pruned to eliminate duplicates Z: 14 13.140 1.693 0.675 0.726 0.923 0.692 CB 1.135 14 residues pruned to eliminate duplicates Z: 9 9.369 1.620 0.867 0.709 0.875 0.500 CB 1.035 9 residues pruned to eliminate duplicates Z: 14 13.191 1.723 0.684 0.765 0.846 0.615 CB 1.178 14 residues pruned to eliminate duplicates Z: 67 33.994 1.853 0.647 0.673 0.909 0.742 CB 1.286 67 residues pruned to eliminate duplicates Z: 15 13.492 1.672 0.543 0.822 0.857 0.643 CB 1.234 16 residues pruned to eliminate duplicates Z: 10 11.518 1.744 0.520 0.884 0.889 0.556 O 1.177 10 residues pruned to eliminate duplicates Z: 15 13.744 1.715 0.469 0.791 0.929 0.643 CB 1.216 15 residues pruned to eliminate duplicates Z: 15 14.385 1.745 0.639 0.803 0.786 0.643 CB 1.312 16 residues pruned to eliminate duplicates Z: 15 12.691 1.700 0.593 0.884 0.857 0.429 CB 1.056 15 residues pruned to eliminate duplicates Z: 10 11.380 1.721 0.616 0.710 0.889 0.667 CB 1.268 9 residues pruned to eliminate duplicates Z: 15 16.652 1.741 0.685 0.816 0.929 0.714 CB 1.242 15 residues pruned to eliminate duplicates Z: 11 6.416 1.507 0.566 0.888 0.900 0.600 CB 0.688 9 residues pruned to eliminate duplicates Z: 11 6.595 1.455 0.462 0.682 0.900 0.500 CB 0.922 9 residues pruned to eliminate duplicates Z: 7 4.239 1.546 0.485 0.871 1.000 0.833 CB 0.550 7 residues pruned to eliminate duplicates Z: 10 5.221 1.476 0.292 0.795 0.667 0.222 CB 1.057 10 residues pruned to eliminate duplicates Z: 7 3.398 1.483 0.423 0.638 0.667 0.000 O 0.867 7 residues pruned to eliminate duplicates Z: 11 7.636 1.545 0.409 0.503 1.000 0.400 N 1.105 15 residues pruned to eliminate duplicates Z: 9 5.136 1.480 0.238 0.834 1.000 0.625 CB 0.744 9 residues pruned to eliminate duplicates Z: 12 9.367 1.553 0.767 0.699 0.909 0.545 CB 0.944 26 residues pruned to eliminate duplicates Z: 11 4.429 1.532 0.529 0.833 0.800 0.700 CB 0.561 11 residues pruned to eliminate duplicates Z: 10 4.486 1.589 0.443 0.393 0.667 0.222 N 1.096 Z: 6 6.359 1.716 0.275 0.777 1.000 0.600 CB 1.018 17 residues pruned to eliminate duplicates Z: 7 10.306 1.653 0.549 0.821 1.000 0.833 CB 1.244 7 residues pruned to eliminate duplicates Z: 14 13.110 1.620 0.425 0.900 1.000 0.923 CB 1.126 14 residues pruned to eliminate duplicates Z: 14 12.223 1.637 0.566 0.815 0.923 0.846 CB 1.090 14 residues pruned to eliminate duplicates Z: 10 10.715 1.728 0.392 0.714 1.000 0.778 N 1.223 10 residues pruned to eliminate duplicates Z: 14 9.631 1.691 0.513 0.638 0.769 0.615 CB 1.192 14 residues pruned to eliminate duplicates Z: 18 6.881 1.565 0.362 0.581 0.706 0.412 CB 1.027 18 residues pruned to eliminate duplicates Z: 9 5.882 1.664 0.386 0.549 0.750 0.500 O 1.145 9 residues pruned to eliminate duplicates Z: 10 6.361 1.624 0.512 0.610 0.778 0.556 O 1.000 11 residues pruned to eliminate duplicates Z: 13 9.005 1.617 0.453 0.847 0.833 0.500 CB 0.986 13 residues pruned to eliminate duplicates Z: 6 3.828 1.595 0.211 0.451 1.000 0.800 O 0.933 4 residues pruned to eliminate duplicates Z: 10 10.962 1.824 0.330 0.803 0.889 0.778 O 1.301 8 residues pruned to eliminate duplicates Z: 16 14.419 1.724 0.457 0.814 1.000 0.733 O 1.128 16 residues pruned to eliminate duplicates Z: 16 9.322 1.772 0.309 0.367 0.867 0.333 CB 1.380 16 residues pruned to eliminate duplicates Z: 13 14.269 1.890 0.391 0.838 0.917 0.833 O 1.276 13 residues pruned to eliminate duplicates Z: 11 8.824 1.781 0.453 0.594 0.700 0.400 CB 1.409 11 residues pruned to eliminate duplicates Z: 17 13.786 1.846 0.494 0.619 0.750 0.688 CB 1.489 17 residues pruned to eliminate duplicates Z: 20 15.693 1.855 0.395 0.610 0.842 0.632 O 1.489 22 residues pruned to eliminate duplicates Z: 14 21.689 1.829 0.603 0.919 1.000 0.923 O 1.446 12 residues pruned to eliminate duplicates Z: 14 19.980 1.872 0.535 0.879 0.923 0.769 O 1.515 14 residues pruned to eliminate duplicates Z: 15 18.808 1.768 0.639 0.807 0.929 0.643 O 1.429 15 residues pruned to eliminate duplicates Z: 12 19.060 1.953 0.683 0.842 0.818 0.727 CB 1.593 12 residues pruned to eliminate duplicates Z: 19 12.730 1.855 0.226 0.710 0.778 0.722 O 1.402 19 residues pruned to eliminate duplicates Z: 20 17.232 1.761 0.429 0.716 0.895 0.684 N 1.444 18 residues pruned to eliminate duplicates Z: 14 17.199 1.902 0.391 0.901 0.923 0.923 O 1.394 16 residues pruned to eliminate duplicates Z: 14 19.667 1.860 0.476 0.926 1.000 0.923 O 1.393 14 residues pruned to eliminate duplicates Z: 9 4.228 1.504 0.683 0.681 0.625 0.500 CB 0.800 6 residues pruned to eliminate duplicates Z: 12 6.005 1.499 0.719 0.802 0.818 0.636 CB 0.660 13 residues pruned to eliminate duplicates Z: 8 7.101 1.608 0.838 0.836 1.000 0.571 CB 0.679 8 residues pruned to eliminate duplicates Z: 27 14.175 1.571 0.515 0.847 0.962 0.577 CB 0.901 34 residues pruned to eliminate duplicates Z: 13 7.962 1.455 0.758 0.721 0.833 0.583 CB 0.883 13 residues pruned to eliminate duplicates Z: 11 8.488 1.551 0.616 0.858 0.900 0.700 CB 0.876 11 residues pruned to eliminate duplicates Z: 6 3.881 1.576 0.476 0.399 1.000 0.200 CB 0.830 Z: 8 5.324 1.403 0.662 0.804 0.714 0.286 CB 0.927 14 residues pruned to eliminate duplicates Z: 13 7.125 1.409 0.389 0.723 0.917 0.500 CB 0.937 13 residues pruned to eliminate duplicates Z: 16 5.912 1.495 0.318 0.445 0.867 0.533 CB 0.947 16 residues pruned to eliminate duplicates Z: 9 4.933 1.617 0.026 0.485 0.875 0.625 CB 1.220 9 residues pruned to eliminate duplicates Z: 10 8.149 1.584 0.521 0.622 0.889 0.667 CB 1.130 10 residues pruned to eliminate duplicates Z: 12 9.397 1.720 0.516 0.669 1.000 0.727 CB 0.929 12 residues pruned to eliminate duplicates Z: 12 6.032 1.707 0.248 0.563 0.818 0.727 CB 0.981 12 residues pruned to eliminate duplicates Z: 18 11.891 1.622 0.628 0.676 1.000 0.706 CB 0.928 18 residues pruned to eliminate duplicates Z: 18 7.225 1.641 0.257 0.498 0.941 0.647 CB 0.904 18 residues pruned to eliminate duplicates Z: 13 5.779 1.673 0.506 0.480 0.750 0.500 CB 0.901 13 residues pruned to eliminate duplicates Z: 20 12.646 1.699 0.437 0.629 1.000 0.632 CB 1.052 20 residues pruned to eliminate duplicates Z: 11 8.301 1.656 0.528 0.686 0.800 0.600 CB 1.094 11 residues pruned to eliminate duplicates Z: 9 10.272 1.668 0.857 0.761 0.750 0.500 CB 1.239 9 residues pruned to eliminate duplicates Z: 15 9.516 1.585 0.543 0.721 0.929 0.714 CB 0.918 15 residues pruned to eliminate duplicates Z: 12 8.787 1.585 0.524 0.680 0.909 0.636 CB 1.023 12 residues pruned to eliminate duplicates Z: 16 5.501 1.489 0.410 0.722 0.600 0.333 CB 0.923 15 residues pruned to eliminate duplicates Z: 14 9.109 1.582 0.414 0.755 0.846 0.538 CB 1.063 14 residues pruned to eliminate duplicates Z: 9 7.579 1.724 0.346 0.620 0.875 0.750 CB 1.179 7 residues pruned to eliminate duplicates Z: 12 11.756 1.815 0.369 0.904 1.000 0.909 O 1.016 12 residues pruned to eliminate duplicates Z: 9 6.353 1.596 0.536 0.639 0.875 0.500 CB 0.920 9 residues pruned to eliminate duplicates Z: 13 13.401 1.791 0.535 0.809 1.000 0.750 CB 1.075 13 residues pruned to eliminate duplicates Z: 12 6.874 1.635 0.641 0.732 0.818 0.636 CB 0.766 12 residues pruned to eliminate duplicates Z: 10 11.781 1.697 1.160 0.776 1.000 0.778 CB 0.840 10 residues pruned to eliminate duplicates Z: 7 2.601 1.427 0.467 0.539 0.667 0.333 N 0.733 7 residues pruned to eliminate duplicates Z: 12 11.189 1.803 0.702 0.666 0.818 0.455 CB 1.152 12 residues pruned to eliminate duplicates Z: 13 17.410 1.837 0.729 0.855 1.000 0.667 CB 1.167 13 residues pruned to eliminate duplicates Z: 31 11.640 1.659 0.591 0.511 0.767 0.300 CB 1.039 36 residues pruned to eliminate duplicates Z: 37 27.749 1.772 0.600 0.900 0.972 0.694 CB 1.199 37 residues pruned to eliminate duplicates Z: 16 15.873 1.802 0.656 0.805 0.933 0.733 CB 1.128 16 residues pruned to eliminate duplicates Z: 12 12.150 1.839 0.513 0.763 1.000 0.545 CB 1.043 12 residues pruned to eliminate duplicates Z: 13 12.548 1.830 0.735 0.790 0.833 0.583 CB 1.061 13 residues pruned to eliminate duplicates Z: 19 16.552 1.799 0.762 0.647 0.889 0.556 CB 1.207 19 residues pruned to eliminate duplicates Z: 17 15.589 1.777 0.797 0.696 0.750 0.562 CB 1.361 17 residues pruned to eliminate duplicates Z: 16 14.429 1.759 0.622 0.764 0.867 0.800 CB 1.192 16 residues pruned to eliminate duplicates Z: 9 6.144 1.723 0.811 0.523 0.750 0.250 CB 0.907 9 residues pruned to eliminate duplicates Z: 8 5.640 1.712 0.509 0.652 0.571 0.143 CB 1.253 8 residues pruned to eliminate duplicates Z: 19 14.632 1.677 0.834 0.732 0.889 0.444 CB 1.024 19 residues pruned to eliminate duplicates Z: 21 14.857 1.661 0.701 0.578 0.900 0.650 CB 1.211 21 residues pruned to eliminate duplicates Z: 19 13.145 1.666 0.778 0.768 0.778 0.222 CB 1.060 19 residues pruned to eliminate duplicates Z: 12 8.395 1.687 0.264 0.662 0.818 0.455 CB 1.249 12 residues pruned to eliminate duplicates Z: 13 9.410 1.545 0.603 0.508 0.833 0.667 N 1.306 13 residues pruned to eliminate duplicates Z: 29 13.353 1.682 0.593 0.495 0.786 0.393 CB 1.205 29 residues pruned to eliminate duplicates Z: 15 8.054 1.673 0.295 0.531 0.786 0.357 CB 1.227 15 residues pruned to eliminate duplicates Z: 8 9.549 1.780 0.578 0.772 0.857 0.429 N 1.178 8 residues pruned to eliminate duplicates Z: 13 9.272 1.737 0.552 0.414 0.833 0.417 N 1.303 13 residues pruned to eliminate duplicates Z: 10 9.840 1.811 0.493 0.722 0.889 0.667 N 1.117 10 residues pruned to eliminate duplicates Z: 19 20.004 1.790 0.639 0.814 0.944 0.611 CB 1.295 19 residues pruned to eliminate duplicates Z: 17 9.674 1.689 0.762 0.679 0.688 0.500 CB 1.003 17 residues pruned to eliminate duplicates Z: 16 16.540 1.805 0.638 0.883 1.000 0.600 CB 1.044 17 residues pruned to eliminate duplicates Z: 26 13.594 1.674 0.530 0.790 0.800 0.400 CB 1.028 26 residues pruned to eliminate duplicates Z: 16 12.121 1.784 0.653 0.657 0.933 0.600 CB 0.983 16 residues pruned to eliminate duplicates Z: 9 6.498 1.849 0.319 0.573 0.750 0.500 CB 1.171 9 residues pruned to eliminate duplicates Z: 6 4.487 1.749 0.415 0.433 0.600 0.000 N 1.448 6 residues pruned to eliminate duplicates Z: 19 15.466 1.760 0.714 0.806 0.889 0.389 CB 1.041 18 residues pruned to eliminate duplicates Z: 10 6.486 1.678 0.513 0.660 0.667 0.556 CB 1.101 10 residues pruned to eliminate duplicates Z: 23 17.027 1.711 0.554 0.815 0.955 0.545 CB 1.088 23 residues pruned to eliminate duplicates Z: 8 4.154 1.825 0.508 0.160 0.571 0.429 CB 1.513 8 residues pruned to eliminate duplicates Z: 6 5.797 1.694 0.558 0.238 1.000 0.400 N 1.332 7 residues pruned to eliminate duplicates Z: 15 17.191 1.828 0.773 0.765 0.929 0.643 CB 1.207 15 residues pruned to eliminate duplicates Z: 18 13.727 1.832 0.548 0.580 0.882 0.588 CB 1.232 17 residues pruned to eliminate duplicates Z: 16 13.561 1.744 0.598 0.879 0.933 0.800 CB 0.976 16 residues pruned to eliminate duplicates Z: 17 11.901 1.815 0.526 0.598 0.875 0.688 CB 1.118 17 residues pruned to eliminate duplicates Z: 8 6.777 1.614 0.484 0.805 1.000 0.571 CB 0.820 8 residues pruned to eliminate duplicates Z: 14 15.468 1.765 1.002 0.626 0.846 0.462 CB 1.274 14 residues pruned to eliminate duplicates Z: 12 15.634 1.774 0.853 0.675 0.909 0.545 N 1.342 12 residues pruned to eliminate duplicates Z: 12 10.579 1.718 0.834 0.875 0.818 0.545 CB 0.900 12 residues pruned to eliminate duplicates Z: 11 10.129 1.553 0.844 0.697 0.900 0.700 CB 1.039 11 residues pruned to eliminate duplicates Z: 25 14.641 1.711 0.583 0.645 0.792 0.542 CB 1.217 24 residues pruned to eliminate duplicates Z: 17 24.141 1.849 0.778 0.887 1.000 0.688 CB 1.323 18 residues pruned to eliminate duplicates Z: 17 21.546 1.824 0.669 0.928 1.000 0.875 CB 1.239 17 residues pruned to eliminate duplicates Z: 11 17.877 1.847 0.725 0.924 1.000 0.700 CB 1.247 11 residues pruned to eliminate duplicates Z: 19 16.518 1.848 0.586 0.769 0.833 0.611 CB 1.256 19 residues pruned to eliminate duplicates Z: 22 20.201 1.811 0.704 0.670 0.905 0.619 CB 1.350 23 residues pruned to eliminate duplicates Z: 12 14.553 1.803 0.913 0.814 0.818 0.273 CB 1.183 12 residues pruned to eliminate duplicates Z: 15 15.463 1.926 0.757 0.617 0.786 0.357 CB 1.391 15 residues pruned to eliminate duplicates Z: 18 12.070 1.816 0.666 0.630 0.824 0.353 CB 1.040 18 residues pruned to eliminate duplicates Z: 14 14.739 1.916 0.486 0.505 0.923 0.538 CB 1.548 15 residues pruned to eliminate duplicates Z: 12 8.432 1.628 0.488 0.488 0.909 0.636 O 1.168 12 residues pruned to eliminate duplicates Z: 15 7.632 1.806 0.410 0.522 0.571 0.286 CB 1.372 15 residues pruned to eliminate duplicates Z: 26 13.240 1.859 0.476 0.559 0.800 0.480 CB 1.139 26 residues pruned to eliminate duplicates Z: 20 13.492 1.772 0.743 0.494 0.737 0.368 N 1.369 20 residues pruned to eliminate duplicates Z: 19 13.424 1.675 0.378 0.671 0.944 0.556 CB 1.240 19 residues pruned to eliminate duplicates Z: 10 5.765 1.714 0.285 0.728 0.667 0.222 CB 1.065 10 residues pruned to eliminate duplicates Z: 32 19.787 1.836 0.629 0.751 0.871 0.452 CB 1.091 32 residues pruned to eliminate duplicates Z: 29 23.398 1.830 0.769 0.716 0.857 0.464 CB 1.311 29 residues pruned to eliminate duplicates Z: 37 21.960 1.789 0.722 0.722 0.861 0.472 CB 1.128 37 residues pruned to eliminate duplicates Z: 37 15.448 1.730 0.421 0.578 0.722 0.528 N 1.345 37 residues pruned to eliminate duplicates Z: 18 10.873 1.716 0.424 0.500 0.882 0.412 N 1.223 18 residues pruned to eliminate duplicates Z: 33 22.808 1.844 0.788 0.701 0.906 0.531 CB 1.124 33 residues pruned to eliminate duplicates Z: 34 18.625 1.823 0.586 0.661 0.758 0.515 CB 1.274 34 residues pruned to eliminate duplicates Z: 14 13.748 1.924 0.674 0.688 0.923 0.846 CB 1.080 14 residues pruned to eliminate duplicates Z: 22 20.854 1.890 0.669 0.747 0.905 0.619 CB 1.279 22 residues pruned to eliminate duplicates Z: 19 21.785 1.954 0.787 0.853 0.944 0.833 CB 1.151 19 residues pruned to eliminate duplicates Z: 17 9.673 1.717 0.768 0.577 0.750 0.562 N 0.986 17 residues pruned to eliminate duplicates Z: 12 11.204 1.897 1.406 0.701 0.818 0.273 CB 0.753 12 residues pruned to eliminate duplicates Z: 15 12.527 1.915 0.818 0.548 0.857 0.429 CB 1.071 15 residues pruned to eliminate duplicates Z: 11 12.058 1.856 0.817 0.798 0.900 0.300 CB 0.968 11 residues pruned to eliminate duplicates Z: 16 13.955 1.825 1.048 0.779 0.733 0.333 CB 1.028 16 residues pruned to eliminate duplicates Z: 15 18.718 1.931 1.064 0.820 0.929 0.071 CB 1.024 15 residues pruned to eliminate duplicates Z: 21 19.402 1.817 0.659 0.692 0.900 0.450 CB 1.341 21 residues pruned to eliminate duplicates Z: 18 15.758 1.799 0.794 0.764 0.941 0.529 CB 0.995 18 residues pruned to eliminate duplicates Z: 27 21.636 1.828 0.653 0.784 0.846 0.462 CB 1.293 27 residues pruned to eliminate duplicates Z: 13 12.359 1.645 0.698 0.767 0.833 0.250 N 1.209 13 residues pruned to eliminate duplicates Z: 18 16.372 1.788 0.623 0.705 0.882 0.353 CB 1.288 18 residues pruned to eliminate duplicates Z: 13 17.643 1.820 0.659 0.816 0.917 0.500 CB 1.398 13 residues pruned to eliminate duplicates Z: 16 11.774 1.670 0.489 0.583 0.867 0.667 O 1.303 16 residues pruned to eliminate duplicates Z: 13 10.888 1.797 0.501 0.708 0.750 0.333 N 1.286 13 residues pruned to eliminate duplicates Z: 42 26.291 1.852 0.639 0.800 0.878 0.512 CB 1.185 42 residues pruned to eliminate duplicates Z: 16 9.123 1.755 0.332 0.655 0.667 0.333 CB 1.308 16 residues pruned to eliminate duplicates Z: 16 18.430 1.728 0.792 0.779 0.933 0.733 N 1.288 16 residues pruned to eliminate duplicates Z: 14 11.819 1.733 0.639 0.641 0.846 0.538 CB 1.195 14 residues pruned to eliminate duplicates Z: 16 11.167 1.767 0.573 0.538 0.800 0.267 CB 1.250 16 residues pruned to eliminate duplicates Z: 13 13.663 1.838 0.672 0.733 0.833 0.167 CB 1.249 13 residues pruned to eliminate duplicates Z: 26 20.356 1.874 0.761 0.676 0.760 0.400 CB 1.381 26 residues pruned to eliminate duplicates Z: 20 14.738 1.793 0.716 0.838 0.684 0.211 CB 1.200 20 residues pruned to eliminate duplicates Z: 12 11.126 1.813 0.507 0.873 0.727 0.636 CB 1.229 12 residues pruned to eliminate duplicates 316 residues left after pruning, divided into chains as follows: A: 27 B: 13 C: 25 D: 8 E: 58 F: 11 G: 13 H: 24 I: 70 J: 67 CC for partial structure against native data = 45.69 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.592, Connect. = 0.646 for dens.mod. cycle 1 = 0.300, Contrast = 0.689, Connect. = 0.685 for dens.mod. cycle 2 = 0.300, Contrast = 0.803, Connect. = 0.715 for dens.mod. cycle 3 = 0.300, Contrast = 0.811, Connect. = 0.719 for dens.mod. cycle 4 = 0.300, Contrast = 0.816, Connect. = 0.721 for dens.mod. cycle 5 = 0.300, Contrast = 0.813, Connect. = 0.723 for dens.mod. cycle 6 = 0.300, Contrast = 0.811, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.809, Connect. = 0.726 for dens.mod. cycle 8 = 0.300, Contrast = 0.807, Connect. = 0.727 for dens.mod. cycle 9 = 0.300, Contrast = 0.804, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1334 peaks > 0.5 sigma used to seed fragment search Space for about 750 unique residues taking solvent into account 272 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 17.455 1.887 0.411 0.931 1.000 0.833 CB 1.323 B: 17 11.718 1.936 0.277 0.525 0.812 0.625 CB 1.424 C: 26 20.064 1.737 0.541 0.877 0.920 0.600 CB 1.184 D: 19 12.582 1.811 0.430 0.662 0.778 0.556 O 1.267 E: 18 14.545 1.807 0.370 0.811 0.824 0.765 O 1.320 F: 32 30.577 1.877 0.656 0.879 0.968 0.774 O 1.324 29 residues pruned to eliminate duplicates G: 17 14.729 1.768 0.514 0.889 0.875 0.625 CB 1.132 6 residues pruned to eliminate duplicates H: 17 19.098 1.790 0.611 0.922 0.938 0.750 CB 1.242 I: 19 10.895 1.765 0.357 0.781 0.833 0.556 CB 1.004 19 residues pruned to eliminate duplicates J: 14 16.625 1.834 0.589 0.897 1.000 0.846 CB 1.132 14 residues pruned to eliminate duplicates K: 16 21.570 1.964 0.523 0.926 1.000 0.933 CB 1.305 11 residues pruned to eliminate duplicates L: 7 11.494 1.956 0.710 0.416 1.000 0.667 CB 1.532 M: 24 11.996 1.867 0.426 0.480 0.739 0.609 CB 1.297 18 residues pruned to eliminate duplicates N: 32 24.982 1.853 0.550 0.932 0.935 0.806 O 1.166 22 residues pruned to eliminate duplicates O: 15 16.698 1.830 0.715 0.898 0.929 0.714 CB 1.095 P: 26 25.516 1.944 0.554 0.902 0.960 0.840 CB 1.256 26 residues pruned to eliminate duplicates Q: 12 13.293 1.735 0.464 0.918 1.000 1.000 O 1.113 12 residues pruned to eliminate duplicates R: 14 15.833 1.833 0.332 0.880 0.923 0.846 O 1.412 S: 21 6.991 1.641 0.363 0.246 0.750 0.250 O 1.249 8 residues pruned to eliminate duplicates T: 15 10.421 1.834 0.599 0.297 0.857 0.429 CB 1.391 15 residues pruned to eliminate duplicates U: 7 3.981 1.614 1.087 0.728 0.667 0.500 CB 0.590 V: 25 12.736 1.575 0.614 0.860 0.917 0.750 CB 0.820 W: 32 31.946 1.892 0.740 0.928 1.000 0.903 CB 1.221 33 residues pruned to eliminate duplicates X: 27 25.173 1.758 0.663 0.910 1.000 0.962 CB 1.198 24 residues pruned to eliminate duplicates Y: 28 23.187 1.741 0.696 0.915 1.000 0.667 CB 1.068 15 residues pruned to eliminate duplicates Z: 15 13.635 1.692 0.561 0.805 0.929 0.714 O 1.139 15 residues pruned to eliminate duplicates Z: 7 2.019 1.560 0.525 0.240 0.500 0.333 CB 0.936 Z: 7 2.551 1.956 0.336 0.378 0.500 0.333 CB 0.908 Z: 15 11.219 1.591 0.488 0.882 0.929 0.857 CB 0.987 Z: 10 8.001 1.467 0.744 0.716 0.889 0.556 CB 0.964 10 residues pruned to eliminate duplicates Z: 7 2.951 1.697 0.314 0.553 0.667 0.500 CB 0.770 Z: 18 20.379 1.832 0.623 0.921 1.000 0.824 CB 1.170 17 residues pruned to eliminate duplicates Z: 14 18.401 1.909 0.656 0.870 1.000 0.615 CB 1.178 14 residues pruned to eliminate duplicates Z: 18 13.557 1.726 0.309 0.870 0.941 0.941 O 1.128 Z: 9 3.994 1.781 0.081 0.245 0.750 0.625 CB 1.312 Z: 24 19.188 1.676 0.735 0.841 0.913 0.522 CB 1.124 23 residues pruned to eliminate duplicates Z: 10 3.697 1.531 0.641 0.726 0.889 0.444 CB 0.450 10 residues pruned to eliminate duplicates Z: 7 4.347 1.541 0.692 0.515 0.833 0.667 CB 0.805 Z: 12 11.906 1.862 0.825 0.348 0.909 0.818 CB 1.370 12 residues pruned to eliminate duplicates Z: 12 13.754 1.791 0.470 0.842 1.000 0.818 CB 1.174 11 residues pruned to eliminate duplicates Z: 17 18.683 1.793 0.688 0.921 1.000 0.625 CB 1.087 17 residues pruned to eliminate duplicates Z: 15 10.248 1.541 0.833 0.872 0.929 0.643 CB 0.761 Z: 9 12.192 1.671 0.738 0.888 1.000 0.875 CB 1.069 10 residues pruned to eliminate duplicates Z: 9 7.333 1.837 0.438 0.872 1.000 0.875 CB 0.715 Z: 9 5.333 1.664 0.976 0.300 0.625 0.500 CB 1.148 Z: 23 16.094 1.775 0.525 0.844 0.955 0.727 O 0.987 23 residues pruned to eliminate duplicates Z: 45 22.827 1.930 0.495 0.644 0.864 0.614 CB 1.207 55 residues pruned to eliminate duplicates Z: 19 5.020 1.648 0.167 0.283 0.778 0.333 CB 1.011 18 residues pruned to eliminate duplicates Z: 13 14.686 1.667 0.487 0.905 1.000 0.917 O 1.217 13 residues pruned to eliminate duplicates Z: 30 25.897 1.870 0.587 0.932 1.000 0.931 CB 1.132 30 residues pruned to eliminate duplicates Z: 7 2.594 1.686 -0.097 0.247 0.833 0.500 O 1.118 Z: 10 12.213 1.703 0.457 0.870 1.000 0.889 O 1.198 10 residues pruned to eliminate duplicates Z: 6 3.169 1.913 0.291 0.831 0.800 0.600 CB 0.539 Z: 17 21.665 1.929 0.549 0.924 1.000 0.938 CB 1.273 17 residues pruned to eliminate duplicates Z: 28 27.025 1.792 0.749 0.933 1.000 0.852 CB 1.158 28 residues pruned to eliminate duplicates Z: 25 25.688 1.871 0.866 0.904 0.958 0.667 CB 1.116 25 residues pruned to eliminate duplicates 7 1.504 1.390 0.510 0.284 0.667 0.500 CB 0.559 ? Z: 7 2.098 1.438 0.088 0.351 0.667 0.500 O 0.966 Z: 15 15.970 1.701 0.531 0.900 0.929 0.643 CB 1.261 15 residues pruned to eliminate duplicates Z: 16 6.104 1.663 0.269 0.316 0.733 0.400 CB 1.248 7 residues pruned to eliminate duplicates Z: 16 13.632 1.684 0.463 0.901 0.933 0.733 O 1.093 26 residues pruned to eliminate duplicates Z: 14 11.923 1.700 0.415 0.922 1.000 0.846 CB 0.967 14 residues pruned to eliminate duplicates Z: 15 8.748 1.653 0.301 0.825 0.929 0.714 CB 0.883 Z: 6 3.033 1.711 -0.209 0.766 1.000 0.800 CB 0.792 Z: 12 8.817 1.594 0.703 0.567 0.818 0.636 CB 1.122 12 residues pruned to eliminate duplicates Z: 7 2.971 1.603 0.318 0.312 0.667 0.333 CB 1.061 Z: 12 9.721 1.718 0.616 0.705 0.818 0.455 O 1.071 12 residues pruned to eliminate duplicates Z: 11 7.599 1.708 0.454 0.861 1.000 0.700 CB 0.711 9 residues pruned to eliminate duplicates Z: 9 3.425 1.429 0.488 0.389 0.750 0.250 N 0.854 Z: 12 16.669 1.924 0.648 0.913 1.000 0.909 CB 1.121 12 residues pruned to eliminate duplicates Z: 9 8.056 1.550 0.617 0.502 1.000 0.500 CB 1.134 8 residues pruned to eliminate duplicates Z: 8 6.653 1.810 0.393 0.881 1.000 0.857 CB 0.722 Z: 14 20.064 1.803 0.572 0.910 1.000 0.923 O 1.393 14 residues pruned to eliminate duplicates Z: 10 5.570 1.696 0.303 0.695 0.667 0.667 CB 1.054 26 residues pruned to eliminate duplicates Z: 14 16.901 1.792 0.474 0.927 1.000 0.923 O 1.244 14 residues pruned to eliminate duplicates Z: 9 4.338 1.440 0.518 0.554 0.750 0.625 N 0.888 9 residues pruned to eliminate duplicates Z: 6 2.263 1.612 0.539 0.209 0.600 0.200 CB 0.959 Z: 7 2.594 1.645 0.430 0.285 0.500 0.333 O 1.147 Z: 21 11.324 1.548 0.526 0.873 0.900 0.700 CB 0.868 16 residues pruned to eliminate duplicates Z: 10 13.787 1.677 0.727 0.846 1.000 0.556 CB 1.179 10 residues pruned to eliminate duplicates Z: 7 3.242 1.447 0.149 0.338 0.833 0.500 CB 1.140 7 residues pruned to eliminate duplicates Z: 39 19.778 1.883 0.509 0.501 0.895 0.553 CB 1.262 39 residues pruned to eliminate duplicates Z: 9 4.775 1.573 0.560 0.720 0.875 0.375 CB 0.645 9 residues pruned to eliminate duplicates Z: 12 17.753 1.959 0.753 0.834 0.909 0.364 CB 1.286 12 residues pruned to eliminate duplicates Z: 6 5.508 1.697 0.463 0.586 0.800 0.800 CB 1.143 Z: 10 8.992 1.613 0.482 0.788 1.000 0.889 CB 0.974 10 residues pruned to eliminate duplicates Z: 8 3.509 1.492 0.094 0.514 0.857 0.429 CB 0.935 Z: 19 14.497 1.654 0.467 0.868 1.000 0.889 CB 1.029 19 residues pruned to eliminate duplicates Z: 8 7.871 1.622 0.602 0.829 1.000 0.571 CB 0.861 8 residues pruned to eliminate duplicates Z: 8 9.641 1.641 0.857 0.546 1.000 0.714 CB 1.144 Z: 14 17.012 1.776 0.827 0.889 0.923 0.462 CB 1.134 12 residues pruned to eliminate duplicates Z: 14 17.590 1.886 0.427 0.896 1.000 0.923 CB 1.299 14 residues pruned to eliminate duplicates Z: 6 2.402 1.266 0.832 0.479 0.800 0.600 CB 0.591 Z: 15 13.847 1.768 0.382 0.915 1.000 0.929 O 1.070 15 residues pruned to eliminate duplicates Z: 8 5.283 1.614 0.329 0.655 0.714 0.429 N 1.128 8 residues pruned to eliminate duplicates Z: 20 22.708 1.873 0.699 0.901 1.000 0.789 CB 1.168 20 residues pruned to eliminate duplicates Z: 27 17.026 1.711 0.617 0.810 0.885 0.385 CB 1.042 27 residues pruned to eliminate duplicates Z: 14 12.586 1.692 0.466 0.843 1.000 0.846 CB 1.049 Z: 23 24.216 1.813 0.581 0.917 1.000 0.909 CB 1.271 23 residues pruned to eliminate duplicates 7 1.666 1.397 -0.010 0.326 0.833 0.667 CB 0.714 ? Z: 16 8.351 1.602 0.729 0.770 0.800 0.333 CB 0.766 Z: 13 16.122 1.746 0.672 0.847 0.917 0.917 CB 1.291 13 residues pruned to eliminate duplicates Z: 9 4.036 1.230 0.791 0.444 0.750 0.500 O 0.915 Z: 19 17.712 1.874 0.341 0.903 1.000 0.833 O 1.184 19 residues pruned to eliminate duplicates Z: 8 8.927 1.620 0.716 0.875 1.000 0.857 CB 0.883 8 residues pruned to eliminate duplicates Z: 13 12.215 1.829 0.657 0.822 0.917 0.750 CB 0.961 13 residues pruned to eliminate duplicates Z: 15 21.507 1.790 0.832 0.932 1.000 0.714 CB 1.224 15 residues pruned to eliminate duplicates Z: 10 6.735 1.767 0.409 0.834 1.000 0.778 CB 0.676 4 residues pruned to eliminate duplicates Z: 15 17.958 1.728 0.645 0.884 0.929 0.714 CB 1.314 15 residues pruned to eliminate duplicates Z: 6 3.821 1.649 0.854 0.299 0.800 0.800 CB 0.875 Z: 17 11.209 1.687 0.532 0.797 0.875 0.562 CB 0.955 16 residues pruned to eliminate duplicates Z: 16 13.886 1.929 0.328 0.813 0.933 0.800 CB 1.142 16 residues pruned to eliminate duplicates Z: 15 17.515 1.772 0.521 0.869 1.000 0.571 CB 1.268 13 residues pruned to eliminate duplicates Z: 20 14.963 1.738 0.608 0.688 0.895 0.211 CB 1.155 20 residues pruned to eliminate duplicates Z: 7 2.703 1.349 0.780 0.361 0.500 0.333 CB 1.068 Z: 8 3.443 1.446 0.171 0.386 0.714 0.571 N 1.214 Z: 8 4.733 1.503 0.269 0.613 0.857 0.429 N 0.983 Z: 10 9.532 1.536 0.709 0.645 0.889 0.556 CB 1.190 10 residues pruned to eliminate duplicates Z: 6 3.325 1.436 0.180 0.880 1.000 0.800 CB 0.636 Z: 8 5.589 1.312 0.548 0.596 1.000 0.714 N 0.949 Z: 11 7.181 1.592 0.405 0.911 0.900 0.700 CB 0.800 6 residues pruned to eliminate duplicates Z: 13 10.341 1.542 0.743 0.733 0.917 0.333 CB 0.982 13 residues pruned to eliminate duplicates Z: 7 2.554 1.409 -0.002 0.502 1.000 0.500 CB 0.740 Z: 10 5.514 1.573 0.452 0.683 0.667 0.222 CB 1.020 10 residues pruned to eliminate duplicates Z: 21 20.637 1.777 1.022 0.788 0.800 0.500 N 1.246 21 residues pruned to eliminate duplicates Z: 10 6.846 1.631 0.619 0.491 0.667 0.444 CB 1.308 10 residues pruned to eliminate duplicates Z: 10 5.054 1.602 0.109 0.497 0.889 0.667 CB 1.071 Z: 7 4.208 1.617 0.325 0.638 1.000 0.667 CB 0.705 7 residues pruned to eliminate duplicates Z: 11 4.349 1.500 0.799 0.751 0.700 0.400 CB 0.582 Z: 8 3.825 1.246 0.847 0.254 0.857 0.286 O 0.972 Z: 9 5.376 1.520 0.296 0.530 0.875 0.500 N 1.071 9 residues pruned to eliminate duplicates Z: 11 10.789 1.640 0.705 0.729 1.000 0.500 CB 0.993 22 residues pruned to eliminate duplicates Z: 8 4.696 1.665 0.399 0.813 0.857 0.714 CB 0.677 Z: 15 12.334 1.553 0.708 0.734 0.929 0.500 O 1.084 15 residues pruned to eliminate duplicates Z: 14 9.945 1.573 0.816 0.639 0.923 0.692 CB 0.918 14 residues pruned to eliminate duplicates Z: 14 9.393 1.682 0.382 0.817 0.923 0.769 O 0.922 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 17 12.734 1.689 0.674 0.661 0.812 0.562 N 1.194 10 residues pruned to eliminate duplicates Z: 24 20.895 1.781 0.445 0.902 0.957 0.826 O 1.263 24 residues pruned to eliminate duplicates Z: 12 13.401 1.701 0.791 0.702 0.909 0.636 CB 1.214 12 residues pruned to eliminate duplicates Z: 9 12.298 1.762 0.437 0.788 1.000 0.625 N 1.333 9 residues pruned to eliminate duplicates Z: 15 12.208 1.695 0.702 0.601 0.857 0.571 N 1.198 15 residues pruned to eliminate duplicates Z: 13 8.136 1.666 0.570 0.551 0.750 0.333 CB 1.139 13 residues pruned to eliminate duplicates Z: 22 13.036 1.617 0.506 0.594 0.810 0.476 O 1.320 22 residues pruned to eliminate duplicates Z: 12 16.043 1.768 0.673 0.718 0.909 0.545 CB 1.477 12 residues pruned to eliminate duplicates Z: 23 20.989 1.774 0.465 0.841 0.955 0.591 O 1.346 23 residues pruned to eliminate duplicates Z: 11 10.869 1.806 0.401 0.775 0.900 0.700 O 1.184 11 residues pruned to eliminate duplicates Z: 20 19.845 1.787 0.487 0.801 0.947 0.684 O 1.390 20 residues pruned to eliminate duplicates Z: 15 10.982 1.623 0.350 0.799 0.929 0.643 O 1.110 15 residues pruned to eliminate duplicates Z: 24 21.659 1.758 0.658 0.806 1.000 0.739 CB 1.187 24 residues pruned to eliminate duplicates Z: 23 19.624 1.670 0.542 0.852 0.955 0.545 CB 1.260 23 residues pruned to eliminate duplicates Z: 15 15.048 1.831 0.254 0.899 0.929 0.786 CB 1.348 15 residues pruned to eliminate duplicates Z: 19 16.940 1.783 0.538 0.815 0.889 0.667 CB 1.246 19 residues pruned to eliminate duplicates Z: 16 14.657 1.786 0.460 0.713 0.933 0.600 CB 1.282 16 residues pruned to eliminate duplicates Z: 20 14.681 1.773 0.481 0.694 0.842 0.421 CB 1.275 20 residues pruned to eliminate duplicates Z: 13 11.669 1.725 0.494 0.654 1.000 0.583 CB 1.133 13 residues pruned to eliminate duplicates Z: 23 18.217 1.786 0.562 0.728 0.955 0.591 CB 1.188 23 residues pruned to eliminate duplicates Z: 24 18.637 1.762 0.626 0.735 0.957 0.783 CB 1.148 24 residues pruned to eliminate duplicates Z: 15 12.473 1.815 0.459 0.726 0.929 0.857 CB 1.105 15 residues pruned to eliminate duplicates Z: 14 14.728 1.840 0.412 0.799 1.000 0.769 CB 1.210 14 residues pruned to eliminate duplicates Z: 25 18.656 1.756 0.440 0.839 0.917 0.583 CB 1.227 25 residues pruned to eliminate duplicates Z: 33 12.582 1.699 0.430 0.517 0.781 0.438 CB 1.153 33 residues pruned to eliminate duplicates Z: 7 9.693 1.905 0.631 0.709 1.000 0.833 CB 1.053 7 residues pruned to eliminate duplicates Z: 13 17.191 1.733 0.620 0.912 1.000 1.000 CB 1.251 13 residues pruned to eliminate duplicates Z: 14 11.797 1.654 0.602 0.874 1.000 0.692 CB 0.898 14 residues pruned to eliminate duplicates Z: 8 7.482 1.744 0.497 0.585 0.857 0.714 N 1.165 8 residues pruned to eliminate duplicates Z: 12 7.749 1.702 0.492 0.521 0.909 0.545 CB 0.991 12 residues pruned to eliminate duplicates Z: 12 6.868 1.698 0.388 0.591 0.727 0.727 CB 1.107 12 residues pruned to eliminate duplicates Z: 11 8.120 1.728 0.494 0.622 0.700 0.600 CB 1.267 11 residues pruned to eliminate duplicates Z: 15 11.570 1.689 0.532 0.707 0.857 0.714 CB 1.154 15 residues pruned to eliminate duplicates Z: 13 13.391 1.741 0.471 0.829 1.000 0.917 CB 1.136 13 residues pruned to eliminate duplicates Z: 12 6.983 1.729 0.512 0.456 0.818 0.727 CB 1.029 12 residues pruned to eliminate duplicates Z: 10 8.126 1.834 0.656 0.466 0.667 0.444 CB 1.385 10 residues pruned to eliminate duplicates Z: 9 6.758 1.559 0.511 0.573 0.750 0.375 CB 1.261 8 residues pruned to eliminate duplicates Z: 13 8.959 1.580 0.444 0.782 0.833 0.500 O 1.061 13 residues pruned to eliminate duplicates Z: 13 8.973 1.543 0.518 0.673 0.833 0.417 CB 1.131 13 residues pruned to eliminate duplicates Z: 12 12.946 1.777 0.305 0.724 1.000 0.727 N 1.376 12 residues pruned to eliminate duplicates Z: 12 13.600 1.739 0.451 0.724 1.000 0.455 N 1.328 12 residues pruned to eliminate duplicates Z: 10 10.439 1.719 0.413 0.901 0.889 0.889 O 1.150 10 residues pruned to eliminate duplicates Z: 8 9.429 1.760 0.786 0.730 0.857 0.714 N 1.076 8 residues pruned to eliminate duplicates Z: 16 11.107 1.662 0.436 0.628 0.867 0.333 N 1.229 16 residues pruned to eliminate duplicates Z: 11 12.438 1.661 0.743 0.731 0.900 0.600 CB 1.226 11 residues pruned to eliminate duplicates 7 1.622 1.449 0.576 0.485 0.500 0.000 CB 0.589 ? Z: 23 13.343 1.569 0.698 0.700 0.909 0.591 CB 0.978 23 residues pruned to eliminate duplicates Z: 8 2.362 1.404 0.532 0.579 0.857 0.286 CB 0.449 8 residues pruned to eliminate duplicates Z: 16 7.490 1.525 0.604 0.598 0.800 0.667 CB 0.900 16 residues pruned to eliminate duplicates Z: 8 4.913 1.618 0.413 0.536 0.714 0.286 CB 1.097 8 residues pruned to eliminate duplicates Z: 17 10.567 1.615 0.623 0.762 0.750 0.375 CB 1.065 17 residues pruned to eliminate duplicates Z: 12 9.600 1.559 1.009 0.723 0.818 0.455 CB 0.924 12 residues pruned to eliminate duplicates Z: 18 17.024 1.618 0.876 0.824 0.941 0.529 CB 1.091 19 residues pruned to eliminate duplicates Z: 12 12.848 1.612 0.928 0.835 0.909 0.636 CB 1.027 12 residues pruned to eliminate duplicates Z: 16 15.807 1.620 0.767 0.853 0.933 0.667 CB 1.129 16 residues pruned to eliminate duplicates Z: 12 10.541 1.597 0.557 0.472 1.000 0.364 N 1.315 9 residues pruned to eliminate duplicates Z: 20 13.922 1.445 0.634 0.745 1.000 0.526 O 1.087 15 residues pruned to eliminate duplicates Z: 15 15.149 1.555 0.850 0.754 1.000 0.714 CB 1.122 15 residues pruned to eliminate duplicates Z: 18 9.058 1.541 0.625 0.626 0.882 0.353 CB 0.883 18 residues pruned to eliminate duplicates Z: 9 8.095 1.809 0.276 0.432 1.000 0.750 O 1.331 9 residues pruned to eliminate duplicates Z: 13 14.207 1.873 0.645 0.812 1.000 0.750 CB 1.014 13 residues pruned to eliminate duplicates Z: 24 9.646 1.894 0.272 0.320 0.826 0.478 CB 1.232 45 residues pruned to eliminate duplicates Z: 19 12.153 1.861 0.467 0.438 0.833 0.667 CB 1.343 7 residues pruned to eliminate duplicates Z: 17 16.961 1.953 0.586 0.875 0.938 0.688 CB 1.062 17 residues pruned to eliminate duplicates Z: 16 17.936 1.866 0.694 0.747 0.933 0.400 CB 1.259 16 residues pruned to eliminate duplicates Z: 26 17.137 1.890 0.476 0.501 0.840 0.480 CB 1.462 26 residues pruned to eliminate duplicates Z: 18 20.659 1.854 0.746 0.840 1.000 0.471 CB 1.155 18 residues pruned to eliminate duplicates Z: 25 15.293 1.845 0.485 0.520 0.875 0.542 CB 1.277 25 residues pruned to eliminate duplicates Z: 30 15.006 1.878 0.416 0.510 0.793 0.552 CB 1.308 30 residues pruned to eliminate duplicates Z: 14 10.281 1.933 0.493 0.660 0.769 0.385 CB 1.107 14 residues pruned to eliminate duplicates Z: 13 12.447 1.882 0.607 0.604 0.833 0.250 CB 1.291 13 residues pruned to eliminate duplicates Z: 23 19.687 1.979 0.566 0.680 0.955 0.500 CB 1.202 23 residues pruned to eliminate duplicates Z: 11 15.291 2.047 0.535 0.761 1.000 0.600 CB 1.221 11 residues pruned to eliminate duplicates Z: 26 16.699 1.968 0.454 0.564 0.840 0.320 CB 1.305 26 residues pruned to eliminate duplicates Z: 15 10.234 2.002 0.733 0.588 0.714 0.143 CB 1.014 15 residues pruned to eliminate duplicates Z: 15 18.758 2.070 0.834 0.684 0.929 0.571 CB 1.201 15 residues pruned to eliminate duplicates Z: 26 17.041 1.952 0.539 0.585 0.800 0.560 CB 1.307 26 residues pruned to eliminate duplicates Z: 37 21.493 2.004 0.438 0.566 0.861 0.639 CB 1.355 37 residues pruned to eliminate duplicates Z: 27 19.622 1.950 0.718 0.663 0.808 0.346 CB 1.223 27 residues pruned to eliminate duplicates Z: 32 19.758 1.985 0.590 0.625 0.806 0.548 CB 1.239 32 residues pruned to eliminate duplicates Z: 31 23.697 2.019 0.542 0.607 0.933 0.667 CB 1.345 31 residues pruned to eliminate duplicates Z: 17 14.392 1.908 0.425 0.552 0.875 0.375 CB 1.438 17 residues pruned to eliminate duplicates Z: 15 14.706 1.992 0.681 0.533 0.786 0.571 CB 1.446 15 residues pruned to eliminate duplicates Z: 44 26.555 1.950 0.521 0.561 0.884 0.581 CB 1.457 44 residues pruned to eliminate duplicates Z: 19 7.519 1.765 0.767 0.401 0.611 0.444 N 1.032 19 residues pruned to eliminate duplicates Z: 30 22.913 1.969 0.595 0.639 0.897 0.483 CB 1.327 30 residues pruned to eliminate duplicates Z: 30 22.102 2.022 0.601 0.672 0.828 0.655 CB 1.308 30 residues pruned to eliminate duplicates Z: 27 19.049 1.927 0.694 0.662 0.808 0.462 CB 1.219 27 residues pruned to eliminate duplicates Z: 19 12.612 1.899 0.416 0.704 0.889 0.722 CB 1.033 19 residues pruned to eliminate duplicates Z: 18 25.010 1.956 0.749 0.731 0.941 0.647 CB 1.531 18 residues pruned to eliminate duplicates Z: 44 25.834 1.899 0.605 0.571 0.884 0.535 CB 1.366 44 residues pruned to eliminate duplicates Z: 55 19.732 1.819 0.523 0.518 0.759 0.444 CB 1.253 55 residues pruned to eliminate duplicates Z: 18 20.519 1.998 0.869 0.857 0.941 0.529 CB 1.044 18 residues pruned to eliminate duplicates Z: 40 21.137 1.863 0.779 0.583 0.821 0.436 CB 1.149 40 residues pruned to eliminate duplicates Z: 13 10.637 1.829 0.796 0.645 0.750 0.417 CB 1.089 13 residues pruned to eliminate duplicates Z: 22 11.012 1.597 0.747 0.415 0.810 0.524 CB 1.163 22 residues pruned to eliminate duplicates Z: 8 6.552 1.918 0.552 0.603 0.714 0.571 CB 1.056 8 residues pruned to eliminate duplicates Z: 17 9.542 1.770 0.556 0.485 0.750 0.312 CB 1.173 17 residues pruned to eliminate duplicates Z: 23 13.996 1.753 0.462 0.728 0.818 0.545 CB 1.159 23 residues pruned to eliminate duplicates Z: 21 14.807 1.753 0.652 0.690 0.800 0.550 CB 1.200 21 residues pruned to eliminate duplicates Z: 18 15.896 1.849 0.606 0.815 0.941 0.588 CB 1.048 18 residues pruned to eliminate duplicates Z: 13 7.583 1.730 0.651 0.425 0.667 0.417 CB 1.243 13 residues pruned to eliminate duplicates Z: 37 22.273 1.873 0.661 0.759 0.833 0.611 CB 1.138 37 residues pruned to eliminate duplicates Z: 21 13.814 1.754 0.259 0.674 0.950 0.550 CB 1.254 21 residues pruned to eliminate duplicates Z: 32 21.473 1.807 0.698 0.767 0.806 0.419 CB 1.230 32 residues pruned to eliminate duplicates Z: 17 13.152 1.755 0.799 0.759 0.750 0.438 CB 1.103 17 residues pruned to eliminate duplicates Z: 13 12.886 1.730 0.596 0.737 0.833 0.750 CB 1.307 13 residues pruned to eliminate duplicates Z: 23 18.683 1.829 0.701 0.845 0.773 0.682 CB 1.232 23 residues pruned to eliminate duplicates Z: 25 18.356 1.704 0.728 0.872 0.875 0.542 CB 1.060 25 residues pruned to eliminate duplicates Z: 34 18.259 1.827 0.613 0.815 0.818 0.455 CB 1.003 34 residues pruned to eliminate duplicates Z: 34 27.367 1.838 0.798 0.897 0.939 0.697 CB 1.098 34 residues pruned to eliminate duplicates Z: 20 21.172 1.766 0.691 0.834 0.947 0.789 CB 1.287 19 residues pruned to eliminate duplicates Z: 12 7.451 1.548 0.519 0.674 0.818 0.545 CB 0.995 10 residues pruned to eliminate duplicates Z: 12 13.803 1.703 0.523 0.857 0.909 0.909 O 1.300 13 residues pruned to eliminate duplicates Z: 11 8.047 1.652 0.449 0.760 0.800 0.600 CB 1.055 11 residues pruned to eliminate duplicates Z: 50 24.060 1.783 0.717 0.662 0.857 0.531 CB 1.128 50 residues pruned to eliminate duplicates Z: 10 5.077 1.352 0.496 0.468 0.889 0.444 CB 0.973 Z: 9 4.632 1.466 0.673 0.754 0.625 0.625 CB 0.852 10 residues pruned to eliminate duplicates Z: 8 6.340 1.576 0.541 0.777 1.000 0.714 CB 0.772 14 residues pruned to eliminate duplicates Z: 11 6.474 1.497 0.552 0.831 1.000 0.700 CB 0.662 9 residues pruned to eliminate duplicates Z: 9 5.322 1.431 0.404 0.800 1.000 0.500 CB 0.720 9 residues pruned to eliminate duplicates Z: 15 6.824 1.460 0.168 0.580 0.929 0.643 N 1.066 15 residues pruned to eliminate duplicates Z: 16 8.918 1.551 0.516 0.671 0.733 0.200 N 1.141 Z: 39 21.470 1.670 0.390 0.870 0.947 0.868 CB 1.156 55 residues pruned to eliminate duplicates Z: 11 7.945 1.728 0.380 0.707 0.900 0.800 CB 0.970 11 residues pruned to eliminate duplicates Z: 11 12.301 1.734 0.265 0.870 1.000 0.800 CB 1.294 11 residues pruned to eliminate duplicates Z: 15 13.094 1.638 0.549 0.810 1.000 0.929 CB 1.053 15 residues pruned to eliminate duplicates Z: 13 14.298 1.657 0.572 0.848 1.000 0.833 CB 1.175 13 residues pruned to eliminate duplicates Z: 11 13.313 1.746 0.578 0.726 1.000 0.700 CB 1.247 11 residues pruned to eliminate duplicates Z: 14 11.339 1.682 0.490 0.707 0.923 0.846 CB 1.126 13 residues pruned to eliminate duplicates Z: 15 14.507 1.674 0.434 0.854 1.000 0.714 CB 1.193 15 residues pruned to eliminate duplicates Z: 13 9.722 1.681 0.439 0.818 0.750 0.583 CB 1.173 13 residues pruned to eliminate duplicates Z: 21 13.212 1.625 0.558 0.596 0.850 0.600 CB 1.253 15 residues pruned to eliminate duplicates Z: 14 12.554 1.665 0.410 0.841 0.923 0.462 CB 1.198 14 residues pruned to eliminate duplicates Z: 14 9.141 1.624 0.568 0.843 0.846 0.385 CB 0.876 14 residues pruned to eliminate duplicates Z: 7 2.701 1.359 0.662 0.208 0.833 0.167 CB 0.827 Z: 6 3.431 1.504 -0.011 0.461 1.000 1.000 N 1.073 6 residues pruned to eliminate duplicates Z: 9 5.108 1.714 0.116 0.410 1.000 0.500 N 1.039 19 residues pruned to eliminate duplicates Z: 14 18.914 1.834 0.711 0.846 1.000 0.846 O 1.241 14 residues pruned to eliminate duplicates Z: 12 11.113 1.900 0.321 0.540 0.909 0.636 CB 1.413 12 residues pruned to eliminate duplicates Z: 15 10.127 1.815 0.274 0.481 0.857 0.643 CB 1.392 15 residues pruned to eliminate duplicates Z: 24 14.212 1.758 0.324 0.669 0.913 0.609 O 1.192 23 residues pruned to eliminate duplicates Z: 14 16.737 1.698 0.516 0.887 1.000 0.846 O 1.300 14 residues pruned to eliminate duplicates Z: 10 15.821 1.883 0.708 0.763 0.889 0.667 CB 1.460 10 residues pruned to eliminate duplicates Z: 21 15.809 1.854 0.450 0.562 0.850 0.600 CB 1.458 21 residues pruned to eliminate duplicates Z: 16 19.537 1.780 0.453 0.886 1.000 1.000 CB 1.407 16 residues pruned to eliminate duplicates Z: 17 17.757 1.892 0.387 0.682 0.938 0.750 O 1.526 17 residues pruned to eliminate duplicates Z: 17 16.450 1.890 0.457 0.612 0.938 0.500 CB 1.432 17 residues pruned to eliminate duplicates Z: 20 16.048 1.775 0.499 0.659 0.895 0.579 O 1.335 20 residues pruned to eliminate duplicates Z: 21 12.248 1.817 0.358 0.572 0.850 0.550 O 1.218 21 residues pruned to eliminate duplicates Z: 23 14.212 1.770 0.331 0.705 0.864 0.773 O 1.236 23 residues pruned to eliminate duplicates Z: 15 17.521 1.757 0.443 0.883 0.929 0.857 O 1.439 15 residues pruned to eliminate duplicates Z: 16 16.070 1.709 0.492 0.860 0.867 0.800 CB 1.380 16 residues pruned to eliminate duplicates 6 0.726 1.426 0.368 0.312 0.400 0.400 CB 0.512 ? Z: 7 5.038 1.501 0.482 0.489 0.833 0.167 CB 1.123 6 residues pruned to eliminate duplicates Z: 12 10.362 1.571 0.633 0.814 0.909 0.727 CB 1.019 12 residues pruned to eliminate duplicates Z: 24 10.555 1.569 0.302 0.596 0.826 0.478 CB 1.190 24 residues pruned to eliminate duplicates Z: 14 12.827 1.626 0.642 0.886 1.000 0.923 CB 0.961 14 residues pruned to eliminate duplicates Z: 9 8.785 1.632 0.519 0.639 0.875 0.875 CB 1.256 9 residues pruned to eliminate duplicates Z: 20 14.074 1.619 0.493 0.627 0.947 0.579 CB 1.251 22 residues pruned to eliminate duplicates Z: 21 14.136 1.591 0.565 0.858 0.950 0.750 CB 0.984 20 residues pruned to eliminate duplicates Z: 19 11.680 1.604 0.355 0.889 0.889 0.722 CB 1.026 19 residues pruned to eliminate duplicates Z: 18 8.470 1.575 0.578 0.608 0.706 0.529 CB 1.057 18 residues pruned to eliminate duplicates Z: 18 7.225 1.512 0.472 0.679 0.824 0.588 CB 0.811 18 residues pruned to eliminate duplicates Z: 12 8.628 1.628 0.435 0.701 1.000 0.636 CB 0.927 12 residues pruned to eliminate duplicates Z: 19 11.062 1.548 0.460 0.682 0.889 0.611 CB 1.098 19 residues pruned to eliminate duplicates Z: 9 4.949 1.508 0.548 0.508 0.875 0.625 N 0.850 9 residues pruned to eliminate duplicates Z: 8 6.822 1.611 0.600 0.656 0.857 0.429 N 1.010 8 residues pruned to eliminate duplicates Z: 18 10.676 1.653 0.393 0.873 0.882 0.765 CB 0.928 18 residues pruned to eliminate duplicates Z: 21 11.039 1.567 0.622 0.618 0.800 0.450 CB 1.086 21 residues pruned to eliminate duplicates Z: 11 10.240 1.604 0.766 0.873 0.900 0.700 CB 0.925 11 residues pruned to eliminate duplicates Z: 22 11.604 1.535 0.566 0.638 0.810 0.429 CB 1.144 22 residues pruned to eliminate duplicates Z: 26 8.730 1.604 0.498 0.520 0.720 0.360 CB 0.990 25 residues pruned to eliminate duplicates Z: 22 10.399 1.535 0.821 0.817 0.810 0.476 CB 0.762 22 residues pruned to eliminate duplicates Z: 7 10.415 1.824 0.429 0.817 1.000 0.667 CB 1.239 7 residues pruned to eliminate duplicates Z: 10 6.940 1.760 0.201 0.645 0.889 0.556 CB 1.075 10 residues pruned to eliminate duplicates Z: 11 6.286 1.632 0.550 0.489 0.800 0.400 CB 0.993 11 residues pruned to eliminate duplicates Z: 11 5.340 1.648 0.562 0.629 0.700 0.500 CB 0.829 11 residues pruned to eliminate duplicates Z: 18 7.870 1.542 0.554 0.476 0.765 0.294 CB 1.067 18 residues pruned to eliminate duplicates Z: 14 6.081 1.504 0.603 0.424 0.769 0.231 N 0.984 14 residues pruned to eliminate duplicates Z: 12 6.796 1.727 0.254 0.703 1.000 0.545 CB 0.787 12 residues pruned to eliminate duplicates Z: 6 2.601 1.832 0.494 0.613 0.400 0.200 CB 0.955 6 residues pruned to eliminate duplicates Z: 11 4.700 1.793 0.156 0.645 0.700 0.400 CB 0.895 11 residues pruned to eliminate duplicates Z: 8 4.068 1.809 -0.012 0.659 0.714 0.286 CB 1.039 8 residues pruned to eliminate duplicates Z: 12 6.199 1.788 0.241 0.584 0.818 0.273 CB 0.949 19 residues pruned to eliminate duplicates Z: 13 6.648 1.774 0.160 0.589 0.833 0.417 CB 1.028 13 residues pruned to eliminate duplicates Z: 19 14.889 1.804 0.474 0.664 0.944 0.722 CB 1.201 19 residues pruned to eliminate duplicates Z: 21 15.397 1.787 0.581 0.677 0.900 0.700 CB 1.150 21 residues pruned to eliminate duplicates Z: 9 4.233 1.807 0.361 0.690 0.500 0.250 CB 1.023 9 residues pruned to eliminate duplicates Z: 17 15.912 1.834 0.426 0.669 1.000 0.688 CB 1.301 17 residues pruned to eliminate duplicates Z: 17 13.964 1.792 0.595 0.655 0.938 0.312 CB 1.128 17 residues pruned to eliminate duplicates Z: 20 16.057 1.836 0.509 0.720 0.947 0.316 CB 1.150 20 residues pruned to eliminate duplicates Z: 26 15.694 1.705 0.448 0.613 0.880 0.520 CB 1.297 26 residues pruned to eliminate duplicates Z: 20 14.679 1.821 0.608 0.686 0.895 0.737 CB 1.084 20 residues pruned to eliminate duplicates Z: 25 13.571 1.753 0.433 0.566 0.875 0.583 CB 1.182 25 residues pruned to eliminate duplicates Z: 20 16.065 1.829 0.484 0.731 0.895 0.632 CB 1.233 20 residues pruned to eliminate duplicates Z: 30 15.725 1.782 0.402 0.643 0.793 0.517 CB 1.289 30 residues pruned to eliminate duplicates Z: 23 16.459 1.798 0.395 0.761 0.955 0.682 CB 1.162 23 residues pruned to eliminate duplicates Z: 23 25.215 1.878 0.614 0.847 1.000 0.818 CB 1.317 23 residues pruned to eliminate duplicates Z: 25 20.159 1.827 0.586 0.712 0.917 0.625 CB 1.278 25 residues pruned to eliminate duplicates Z: 29 16.434 1.714 0.607 0.635 0.786 0.536 CB 1.264 29 residues pruned to eliminate duplicates Z: 12 8.220 1.723 0.205 0.378 1.000 0.455 CB 1.359 Z: 10 16.323 1.811 0.608 0.877 1.000 0.444 O 1.357 22 residues pruned to eliminate duplicates Z: 10 9.312 1.806 0.328 0.727 1.000 0.889 CB 1.055 10 residues pruned to eliminate duplicates Z: 19 12.394 1.782 0.273 0.685 0.833 0.556 CB 1.304 37 residues pruned to eliminate duplicates Z: 21 16.081 1.745 0.469 0.824 0.950 0.750 CB 1.116 19 residues pruned to eliminate duplicates Z: 19 16.287 1.718 0.652 0.842 0.944 0.667 CB 1.067 20 residues pruned to eliminate duplicates Z: 21 15.696 1.697 0.502 0.850 0.900 0.750 CB 1.133 21 residues pruned to eliminate duplicates Z: 16 14.676 1.737 0.527 0.760 0.867 0.533 CB 1.308 16 residues pruned to eliminate duplicates Z: 11 9.604 1.679 0.577 0.638 0.800 0.600 CB 1.260 11 residues pruned to eliminate duplicates Z: 10 6.144 1.731 0.297 0.752 0.778 0.444 CB 0.936 10 residues pruned to eliminate duplicates Z: 8 8.093 1.742 0.517 0.590 0.857 0.857 CB 1.240 7 residues pruned to eliminate duplicates Z: 18 12.976 1.653 0.526 0.818 0.824 0.529 CB 1.149 17 residues pruned to eliminate duplicates Z: 25 20.084 1.740 0.760 0.904 0.875 0.583 CB 1.090 26 residues pruned to eliminate duplicates Z: 17 14.205 1.818 0.342 0.816 0.875 0.688 CB 1.265 17 residues pruned to eliminate duplicates Z: 9 4.107 1.878 0.249 0.265 0.625 0.375 CB 1.295 10 residues pruned to eliminate duplicates Z: 8 3.873 1.800 0.142 0.575 0.714 0.286 CB 0.927 8 residues pruned to eliminate duplicates Z: 19 14.321 1.798 0.430 0.635 0.944 0.722 CB 1.225 19 residues pruned to eliminate duplicates Z: 16 13.192 1.809 0.577 0.767 0.867 0.533 CB 1.087 16 residues pruned to eliminate duplicates Z: 19 14.965 1.842 0.599 0.573 0.889 0.500 CB 1.255 19 residues pruned to eliminate duplicates Z: 12 8.975 1.774 0.517 0.486 0.909 0.636 CB 1.122 12 residues pruned to eliminate duplicates Z: 20 12.147 1.844 0.387 0.555 0.789 0.474 CB 1.309 20 residues pruned to eliminate duplicates Z: 13 11.002 1.795 0.610 0.797 0.750 0.500 CB 1.130 13 residues pruned to eliminate duplicates Z: 19 14.579 1.874 0.564 0.606 0.833 0.444 CB 1.272 19 residues pruned to eliminate duplicates Z: 22 15.399 1.849 0.565 0.568 0.857 0.476 CB 1.269 22 residues pruned to eliminate duplicates Z: 17 13.908 1.852 0.572 0.672 0.875 0.562 CB 1.164 17 residues pruned to eliminate duplicates Z: 9 4.957 1.660 0.764 0.437 0.625 0.125 N 1.022 9 residues pruned to eliminate duplicates Z: 9 8.598 1.827 0.695 0.552 0.750 0.625 CB 1.244 9 residues pruned to eliminate duplicates Z: 16 16.261 1.817 0.767 0.822 0.933 0.600 CB 1.060 16 residues pruned to eliminate duplicates Z: 14 10.410 1.681 0.833 0.731 0.846 0.538 CB 0.899 14 residues pruned to eliminate duplicates Z: 21 9.710 1.727 0.758 0.433 0.700 0.100 N 1.095 21 residues pruned to eliminate duplicates Z: 7 2.959 1.368 0.675 0.557 0.667 0.333 N 0.748 7 residues pruned to eliminate duplicates Z: 24 10.251 1.723 0.587 0.409 0.783 0.478 CB 1.099 24 residues pruned to eliminate duplicates Z: 30 14.652 1.817 0.512 0.465 0.793 0.586 CB 1.293 30 residues pruned to eliminate duplicates Z: 25 10.321 1.837 0.360 0.460 0.833 0.625 CB 1.055 25 residues pruned to eliminate duplicates Z: 15 9.049 1.782 0.513 0.552 0.714 0.571 CB 1.194 15 residues pruned to eliminate duplicates Z: 19 14.786 1.929 0.451 0.651 0.889 0.722 CB 1.217 19 residues pruned to eliminate duplicates Z: 14 11.480 1.942 0.401 0.475 0.846 0.385 CB 1.418 14 residues pruned to eliminate duplicates Z: 11 11.864 1.837 0.524 0.508 0.900 0.500 CB 1.476 11 residues pruned to eliminate duplicates Z: 32 11.119 1.808 0.540 0.473 0.710 0.419 CB 1.039 32 residues pruned to eliminate duplicates Z: 14 10.318 1.789 0.696 0.570 0.692 0.615 O 1.273 14 residues pruned to eliminate duplicates Z: 13 12.453 1.791 0.816 0.642 0.833 0.583 CB 1.162 13 residues pruned to eliminate duplicates Z: 26 16.227 1.951 0.527 0.641 0.760 0.480 CB 1.256 26 residues pruned to eliminate duplicates Z: 23 13.718 1.865 0.627 0.664 0.909 0.409 CB 0.911 23 residues pruned to eliminate duplicates Z: 22 14.286 1.806 0.754 0.617 0.762 0.476 CB 1.156 22 residues pruned to eliminate duplicates Z: 23 14.972 1.884 0.469 0.755 0.864 0.545 CB 1.064 23 residues pruned to eliminate duplicates Z: 19 19.644 1.937 0.724 0.767 0.944 0.778 CB 1.159 19 residues pruned to eliminate duplicates Z: 12 8.368 1.920 0.625 0.784 0.818 0.727 CB 0.770 12 residues pruned to eliminate duplicates Z: 17 16.354 1.950 0.669 0.890 0.812 0.750 CB 1.113 17 residues pruned to eliminate duplicates Z: 29 13.864 1.840 0.508 0.574 0.750 0.536 CB 1.172 29 residues pruned to eliminate duplicates Z: 43 19.548 1.812 0.605 0.636 0.833 0.548 CB 1.096 43 residues pruned to eliminate duplicates Z: 26 19.592 1.877 0.638 0.684 0.960 0.560 CB 1.121 26 residues pruned to eliminate duplicates Z: 45 22.165 1.811 0.686 0.659 0.864 0.523 CB 1.094 45 residues pruned to eliminate duplicates Z: 23 21.593 1.821 0.860 0.773 0.818 0.682 CB 1.305 23 residues pruned to eliminate duplicates Z: 13 19.671 2.045 0.793 0.803 0.917 0.583 CB 1.297 13 residues pruned to eliminate duplicates Z: 29 21.836 1.821 0.622 0.848 0.857 0.679 CB 1.209 29 residues pruned to eliminate duplicates Z: 43 19.489 1.840 0.566 0.676 0.786 0.500 CB 1.130 43 residues pruned to eliminate duplicates Z: 33 22.452 1.837 0.724 0.722 0.906 0.531 CB 1.131 33 residues pruned to eliminate duplicates Z: 24 20.809 1.787 0.674 0.749 0.957 0.565 CB 1.214 24 residues pruned to eliminate duplicates Z: 30 16.001 1.760 0.677 0.665 0.759 0.414 CB 1.140 30 residues pruned to eliminate duplicates Z: 30 25.949 1.833 0.938 0.842 0.931 0.690 CB 1.085 30 residues pruned to eliminate duplicates Z: 25 27.318 1.899 0.840 0.876 0.917 0.542 CB 1.265 25 residues pruned to eliminate duplicates Z: 31 20.215 1.867 0.717 0.666 0.800 0.500 CB 1.234 31 residues pruned to eliminate duplicates Z: 27 30.350 1.863 0.848 0.837 0.962 0.654 CB 1.345 27 residues pruned to eliminate duplicates Z: 23 21.238 1.897 0.752 0.850 0.818 0.409 CB 1.233 23 residues pruned to eliminate duplicates Z: 26 24.972 1.898 0.629 0.897 0.960 0.560 CB 1.204 26 residues pruned to eliminate duplicates Z: 14 16.119 1.767 0.570 0.743 0.923 0.769 CB 1.404 Z: 22 21.062 1.804 0.678 0.879 0.857 0.619 CB 1.286 36 residues pruned to eliminate duplicates Z: 25 21.931 1.779 0.720 0.915 0.917 0.792 CB 1.128 23 residues pruned to eliminate duplicates Z: 15 14.201 1.786 0.479 0.877 0.857 0.786 CB 1.217 18 residues pruned to eliminate duplicates Z: 22 21.422 1.757 0.762 0.905 0.905 0.524 CB 1.187 22 residues pruned to eliminate duplicates Z: 16 16.709 1.828 0.835 0.844 0.800 0.600 CB 1.197 16 residues pruned to eliminate duplicates Z: 20 18.982 1.786 0.855 0.916 0.842 0.526 CB 1.102 20 residues pruned to eliminate duplicates Z: 36 24.805 1.852 0.765 0.781 0.857 0.400 CB 1.168 36 residues pruned to eliminate duplicates Z: 17 17.265 1.811 0.619 0.868 0.875 0.500 CB 1.230 15 residues pruned to eliminate duplicates Z: 15 6.911 1.622 0.364 0.807 0.643 0.000 CB 0.993 14 residues pruned to eliminate duplicates 330 residues left after pruning, divided into chains as follows: A: 14 B: 31 C: 69 D: 39 E: 20 F: 23 G: 31 H: 37 I: 66 CC for partial structure against native data = 47.41 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.592, Connect. = 0.648 for dens.mod. cycle 1 = 0.300, Contrast = 0.685, Connect. = 0.686 for dens.mod. cycle 2 = 0.300, Contrast = 0.800, Connect. = 0.717 for dens.mod. cycle 3 = 0.300, Contrast = 0.811, Connect. = 0.720 for dens.mod. cycle 4 = 0.300, Contrast = 0.819, Connect. = 0.722 for dens.mod. cycle 5 = 0.300, Contrast = 0.818, Connect. = 0.724 for dens.mod. cycle 6 = 0.300, Contrast = 0.818, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.817, Connect. = 0.727 for dens.mod. cycle 8 TimeTaking 34.9