null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 00:48:23 on 15 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./1vr0-2.5-parrot-noncs/1vr0-2.5-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vr0-2.5-parrot-noncs/1vr0-2.5-parrot-noncs.ins Phases from ./1vr0-2.5-parrot-noncs/1vr0-2.5-parrot-noncs.phi Native data from ./1vr0-2.5-parrot-noncs/1vr0-2.5-parrot-noncs.hkl Listing output to ./1vr0-2.5-parrot-noncs/1vr0-2.5-parrot-noncs.lst Phases output to ./1vr0-2.5-parrot-noncs/1vr0-2.5-parrot-noncs.phs Poly-Ala trace output to ./1vr0-2.5-parrot-noncs/1vr0-2.5-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: C 2 2 21 Allowed origin shift code: 5 22751 Reflections read from file ./1vr0-2.5-parrot-noncs/1vr0-2.5-parrot-noncs.phi 22751 Reflections read from file ./1vr0-2.5-parrot-noncs/1vr0-2.5-parrot-noncs.hkl 22751 Unique data, highest resolution = 2.490 Angstroms Anisotropic scaling: intensities multiplied by 0.000354h^2 -0.000048k^2 -0.000002l^2 +0.000000kl +0.000000hl +0.000000hk 788 Reflections with d > 2.690 and 0 in range 2.690 > d > 2.490 added Density sharpening factor set to 0.01 Fourier grid = 64 x 128 x 133 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.768 = 0.300, Contrast = 0.360, Connect. = 0.676 for dens.mod. cycle 1 = 0.300, Contrast = 0.427, Connect. = 0.686 for dens.mod. cycle 2 = 0.300, Contrast = 0.502, Connect. = 0.708 for dens.mod. cycle 3 = 0.300, Contrast = 0.520, Connect. = 0.714 for dens.mod. cycle 4 = 0.300, Contrast = 0.530, Connect. = 0.718 for dens.mod. cycle 5 = 0.300, Contrast = 0.537, Connect. = 0.721 for dens.mod. cycle 6 = 0.300, Contrast = 0.541, Connect. = 0.723 for dens.mod. cycle 7 = 0.300, Contrast = 0.545, Connect. = 0.724 for dens.mod. cycle 8 = 0.300, Contrast = 0.547, Connect. = 0.725 for dens.mod. cycle 9 = 0.300, Contrast = 0.549, Connect. = 0.726 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1860 peaks > 0.5 sigma used to seed fragment search Space for about 805 unique residues taking solvent into account 524 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 22.076 1.836 0.906 0.862 1.000 0.857 CB 1.237 B: 11 12.108 1.736 0.710 0.881 0.900 0.700 CB 1.037 C: 15 9.459 1.686 0.344 0.421 0.857 0.714 CB 1.412 D: 13 11.784 1.700 0.534 0.442 1.000 0.583 N 1.385 13 residues pruned to eliminate duplicates E: 7 4.295 1.557 0.702 0.443 0.833 0.167 CB 0.842 F: 16 11.416 1.696 0.745 0.474 0.800 0.667 CB 1.278 G: 14 15.879 1.781 0.604 0.916 1.000 1.000 CB 1.089 11 residues pruned to eliminate duplicates H: 6 6.086 1.518 0.650 0.602 0.800 0.600 N 1.233 I: 14 16.423 1.667 0.851 0.871 1.000 0.769 CB 1.077 J: 11 12.478 1.774 0.442 0.808 0.900 0.800 CB 1.310 K: 15 8.639 1.803 0.508 0.288 0.857 0.500 CB 1.257 L: 17 14.114 1.740 0.883 0.811 0.938 0.750 CB 0.877 13 residues pruned to eliminate duplicates M: 8 4.998 1.476 0.956 0.364 0.714 0.429 CB 1.061 N: 8 10.437 1.674 0.883 0.837 0.857 0.714 CB 1.092 O: 14 25.364 1.889 1.291 0.928 1.000 0.615 CB 1.138 13 residues pruned to eliminate duplicates P: 10 6.368 1.652 0.621 0.465 0.667 0.444 CB 1.231 8 residues pruned to eliminate duplicates Q: 13 8.052 1.768 0.414 0.364 0.833 0.583 CB 1.292 14 residues pruned to eliminate duplicates R: 18 15.525 1.635 0.522 0.864 0.941 0.882 CB 1.179 S: 19 23.660 1.672 0.929 0.864 0.944 0.778 CB 1.343 18 residues pruned to eliminate duplicates T: 6 7.113 1.410 0.695 0.588 1.000 1.000 C 1.223 6 residues pruned to eliminate duplicates U: 13 20.982 1.949 0.984 0.879 1.000 0.417 CB 1.136 13 residues pruned to eliminate duplicates V: 52 18.880 1.694 0.578 0.549 0.804 0.588 CB 1.173 34 residues pruned to eliminate duplicates W: 15 14.472 1.852 0.557 0.764 0.929 0.786 CB 1.142 15 residues pruned to eliminate duplicates X: 8 9.036 1.760 0.800 0.862 0.571 0.429 CB 1.385 7 residues pruned to eliminate duplicates Y: 13 20.939 1.875 0.953 0.912 1.000 0.833 CB 1.170 13 residues pruned to eliminate duplicates Z: 15 6.459 1.655 0.534 0.218 0.786 0.286 CB 1.205 15 residues pruned to eliminate duplicates Z: 11 17.213 1.681 0.630 0.891 1.000 0.700 O 1.427 Z: 17 6.228 1.591 0.410 0.276 0.812 0.375 CB 1.100 17 residues pruned to eliminate duplicates Z: 6 6.779 1.200 0.927 0.843 1.000 0.800 CB 0.976 Z: 8 6.296 1.586 0.781 0.488 0.714 0.286 N 1.194 Z: 20 15.334 1.788 0.526 0.626 0.842 0.684 CB 1.360 15 residues pruned to eliminate duplicates Z: 16 5.331 1.406 0.670 0.264 0.800 0.467 N 0.959 6 residues pruned to eliminate duplicates Z: 10 13.260 1.751 0.988 0.586 1.000 0.667 CB 1.169 Z: 21 14.297 1.817 0.459 0.568 0.900 0.800 CB 1.254 25 residues pruned to eliminate duplicates Z: 15 6.563 1.624 0.562 0.248 0.714 0.357 N 1.293 Z: 10 9.918 1.638 0.411 0.578 1.000 0.556 CB 1.327 Z: 15 7.992 1.655 0.432 0.312 0.929 0.500 CB 1.195 15 residues pruned to eliminate duplicates Z: 14 26.104 1.905 1.330 0.924 1.000 0.615 CB 1.145 15 residues pruned to eliminate duplicates Z: 11 3.216 1.606 0.405 0.331 0.600 0.300 CB 0.904 Z: 7 3.067 1.635 0.466 0.356 0.500 0.333 N 1.221 Z: 9 4.958 1.478 0.547 0.449 0.750 0.500 O 1.077 Z: 7 4.469 1.656 0.671 0.364 0.667 0.500 CB 1.145 Z: 11 9.140 1.619 0.694 0.545 0.900 0.600 CB 1.121 12 residues pruned to eliminate duplicates Z: 11 7.097 1.476 0.351 0.752 1.000 0.600 CB 0.899 Z: 7 3.625 1.397 0.525 0.402 0.833 0.500 CB 0.924 Z: 10 13.636 1.732 0.588 0.839 0.889 0.889 CB 1.389 Z: 12 6.462 1.542 0.214 0.751 0.909 0.727 O 0.915 12 residues pruned to eliminate duplicates Z: 15 17.824 1.890 0.728 0.813 0.929 0.714 CB 1.196 15 residues pruned to eliminate duplicates Z: 8 10.623 1.780 0.780 0.431 1.000 0.714 CB 1.362 8 residues pruned to eliminate duplicates Z: 14 8.229 1.740 0.383 0.359 0.846 0.769 CB 1.304 14 residues pruned to eliminate duplicates Z: 18 22.021 1.695 0.845 0.866 1.000 0.706 CB 1.251 18 residues pruned to eliminate duplicates Z: 7 3.962 1.638 0.557 0.569 0.833 0.500 CB 0.711 10 residues pruned to eliminate duplicates Z: 7 2.929 1.438 0.697 0.330 0.667 0.500 CB 0.885 Z: 19 10.775 1.635 0.459 0.470 0.833 0.611 CB 1.318 7 1.625 1.633 0.146 0.340 0.333 0.333 O 1.266 ? Z: 10 8.141 1.633 0.532 0.825 0.889 0.889 CB 0.921 12 residues pruned to eliminate duplicates Z: 7 8.048 1.723 0.379 0.684 0.833 0.500 N 1.402 9 residues pruned to eliminate duplicates Z: 19 11.278 1.651 0.558 0.433 0.889 0.611 CB 1.246 19 residues pruned to eliminate duplicates Z: 6 4.123 1.395 0.181 0.610 1.000 0.600 CB 1.009 Z: 14 5.563 1.533 0.597 0.296 0.769 0.231 CB 1.029 Z: 15 7.285 1.525 0.632 0.714 0.929 0.571 CB 0.694 Z: 7 5.097 1.391 0.561 0.567 0.833 0.833 N 1.078 Z: 22 12.917 1.653 0.481 0.561 0.857 0.619 CB 1.265 19 residues pruned to eliminate duplicates Z: 10 11.885 1.661 0.563 0.861 1.000 0.556 CB 1.121 Z: 10 11.184 1.717 0.605 0.705 0.778 0.556 N 1.444 9 residues pruned to eliminate duplicates Z: 14 27.855 1.845 1.173 0.908 1.000 0.462 CB 1.369 14 residues pruned to eliminate duplicates Z: 10 5.839 1.529 0.500 0.448 0.778 0.444 CB 1.151 Z: 13 19.908 1.616 0.942 0.926 1.000 1.000 CA 1.284 11 residues pruned to eliminate duplicates Z: 21 24.275 1.640 1.100 0.835 1.000 0.550 CB 1.181 19 residues pruned to eliminate duplicates Z: 10 21.081 1.768 0.872 0.924 1.000 1.000 CB 1.491 10 residues pruned to eliminate duplicates Z: 16 13.783 1.666 0.871 0.534 0.800 0.667 N 1.380 16 residues pruned to eliminate duplicates Z: 13 13.441 1.631 0.448 0.881 1.000 1.000 CB 1.189 Z: 9 18.303 1.774 0.716 0.915 1.000 1.000 CA 1.502 9 residues pruned to eliminate duplicates Z: 14 10.537 1.547 0.181 0.886 1.000 1.000 CB 1.154 13 residues pruned to eliminate duplicates 6 1.684 1.411 0.352 0.449 0.600 0.600 N 0.693 ? Z: 8 6.695 1.589 0.403 0.468 0.857 0.571 CB 1.368 8 residues pruned to eliminate duplicates Z: 6 3.894 1.530 0.615 0.654 0.800 0.800 CB 0.763 6 residues pruned to eliminate duplicates Z: 6 8.971 1.593 0.501 0.683 1.000 0.800 O 1.418 Z: 18 21.094 1.639 0.981 0.882 1.000 0.412 CB 1.140 18 residues pruned to eliminate duplicates Z: 6 3.383 1.405 0.862 0.434 0.600 0.400 CB 1.032 Z: 11 5.240 1.575 0.463 0.266 0.700 0.500 CB 1.341 11 residues pruned to eliminate duplicates Z: 9 7.740 1.500 0.488 0.768 0.875 0.625 CB 1.105 9 residues pruned to eliminate duplicates Z: 6 5.341 1.581 0.724 0.636 1.000 0.800 CB 0.771 6 residues pruned to eliminate duplicates Z: 12 12.169 1.675 0.234 0.918 1.000 1.000 CB 1.253 12 residues pruned to eliminate duplicates Z: 11 6.655 1.588 0.684 0.435 0.800 0.500 N 1.052 7 residues pruned to eliminate duplicates Z: 8 4.158 1.726 0.759 0.100 0.714 0.286 CB 1.208 7 residues pruned to eliminate duplicates Z: 10 10.003 1.617 0.207 0.875 1.000 0.889 O 1.242 10 residues pruned to eliminate duplicates Z: 15 9.043 1.704 0.185 0.524 0.857 0.571 CB 1.363 15 residues pruned to eliminate duplicates Z: 14 15.595 1.734 1.008 0.755 0.923 0.308 CB 1.072 14 residues pruned to eliminate duplicates Z: 16 19.397 1.672 0.935 0.899 1.000 0.733 CB 1.107 14 residues pruned to eliminate duplicates Z: 21 12.418 1.635 0.690 0.551 0.850 0.750 CB 1.125 Z: 11 13.058 1.648 0.669 0.866 0.900 0.900 O 1.222 10 residues pruned to eliminate duplicates Z: 15 8.458 1.648 0.760 0.753 0.929 0.714 CB 0.670 15 residues pruned to eliminate duplicates Z: 9 7.650 1.572 0.607 0.494 0.875 0.375 CB 1.231 Z: 15 15.032 1.823 0.403 0.791 1.000 0.786 CB 1.216 15 residues pruned to eliminate duplicates Z: 23 19.861 1.849 0.730 0.671 0.864 0.682 CB 1.309 25 residues pruned to eliminate duplicates Z: 16 16.998 1.677 0.832 0.914 1.000 0.733 CB 1.010 16 residues pruned to eliminate duplicates Z: 6 4.200 1.567 0.247 0.713 1.000 1.000 CB 0.793 Z: 12 18.082 1.693 0.706 0.882 1.000 0.818 CB 1.366 12 residues pruned to eliminate duplicates Z: 10 11.879 1.592 0.669 0.842 1.000 0.778 O 1.110 10 residues pruned to eliminate duplicates Z: 6 9.142 1.503 0.745 0.807 1.000 1.000 N 1.192 Z: 7 14.436 1.820 1.096 0.682 1.000 0.833 CB 1.307 Z: 8 4.533 1.378 0.304 0.417 0.857 0.571 CB 1.213 Z: 13 5.523 1.463 0.629 0.392 0.750 0.417 CB 1.000 14 residues pruned to eliminate duplicates Z: 14 9.035 1.722 0.561 0.524 0.692 0.538 N 1.315 10 residues pruned to eliminate duplicates Z: 11 13.669 1.705 0.537 0.867 0.900 0.900 CB 1.341 11 residues pruned to eliminate duplicates Z: 12 14.893 1.630 0.881 0.862 1.000 0.545 CB 1.075 12 residues pruned to eliminate duplicates Z: 9 4.035 1.566 0.440 0.279 0.625 0.375 CB 1.300 Z: 7 3.566 1.500 0.312 0.266 0.833 0.500 CB 1.159 Z: 15 9.867 1.582 0.240 0.862 0.857 0.786 CB 1.151 15 residues pruned to eliminate duplicates Z: 9 2.648 1.401 0.192 0.293 0.625 0.250 CB 1.132 Z: 7 4.548 1.544 0.209 0.537 0.833 0.667 N 1.151 7 residues pruned to eliminate duplicates Z: 6 2.424 1.433 0.563 0.199 0.800 0.400 CB 0.865 Z: 10 9.693 1.719 0.593 0.831 0.889 0.778 CB 0.997 10 residues pruned to eliminate duplicates Z: 12 3.526 1.539 0.491 0.276 0.545 0.364 CB 1.094 20 residues pruned to eliminate duplicates Z: 12 12.690 1.726 0.851 0.889 1.000 0.545 CB 0.862 12 residues pruned to eliminate duplicates Z: 19 18.706 1.634 0.617 0.855 1.000 0.778 CB 1.231 19 residues pruned to eliminate duplicates Z: 17 7.915 1.528 0.492 0.482 0.750 0.562 CB 1.179 8 residues pruned to eliminate duplicates Z: 20 10.767 1.621 0.363 0.472 0.895 0.579 CB 1.286 20 residues pruned to eliminate duplicates Z: 8 4.558 1.625 0.364 0.334 0.714 0.571 N 1.305 Z: 15 7.191 1.547 0.499 0.507 0.714 0.643 CB 1.152 7 residues pruned to eliminate duplicates 6 1.194 1.340 0.273 0.296 0.600 0.400 CB 0.655 ? Z: 6 5.859 1.613 0.161 0.585 1.000 0.800 CB 1.290 6 1.416 1.595 0.381 0.345 1.000 0.400 CB 0.340 ? Z: 15 13.117 1.687 1.001 0.898 1.000 0.786 CB 0.743 15 residues pruned to eliminate duplicates Z: 8 6.441 1.601 0.468 0.899 0.857 0.857 CB 0.864 6 residues pruned to eliminate duplicates Z: 10 2.398 1.307 0.030 0.336 0.778 0.444 N 0.913 Z: 10 13.136 1.637 0.785 0.866 1.000 0.778 CB 1.097 11 residues pruned to eliminate duplicates Z: 6 3.162 1.451 0.128 0.590 0.800 0.800 CB 0.991 Z: 6 4.697 1.532 0.282 0.338 1.000 0.400 N 1.276 Z: 7 6.892 1.499 0.799 0.711 0.833 0.833 N 1.034 8 residues pruned to eliminate duplicates Z: 9 2.448 1.483 0.136 0.374 0.750 0.375 CB 0.784 6 1.265 1.173 0.150 0.299 0.800 0.600 CB 0.657 ? Z: 9 6.740 1.391 0.792 0.691 0.750 0.250 CB 1.070 9 residues pruned to eliminate duplicates Z: 12 3.637 1.590 0.080 0.203 0.727 0.364 CB 1.249 8 residues pruned to eliminate duplicates Z: 14 13.048 1.616 0.828 0.665 0.769 0.769 N 1.366 14 residues pruned to eliminate duplicates Z: 15 6.209 1.692 0.518 0.261 0.714 0.571 CB 1.188 18 residues pruned to eliminate duplicates Z: 12 10.602 1.656 0.670 0.645 0.818 0.545 CB 1.234 12 residues pruned to eliminate duplicates Z: 11 4.633 1.529 0.468 0.458 0.800 0.600 N 0.851 Z: 23 7.632 1.557 0.472 0.290 0.727 0.318 N 1.236 16 residues pruned to eliminate duplicates Z: 11 12.255 1.617 0.671 0.823 0.900 0.600 CB 1.206 11 residues pruned to eliminate duplicates Z: 11 11.934 1.626 0.750 0.741 1.000 0.800 CB 1.069 11 residues pruned to eliminate duplicates Z: 6 2.414 1.595 -0.015 0.454 0.800 0.600 CB 0.901 6 residues pruned to eliminate duplicates Z: 7 3.562 1.633 0.959 0.863 1.000 1.000 CB 0.334 Z: 6 5.330 1.363 0.439 0.693 1.000 0.600 N 1.018 6 residues pruned to eliminate duplicates Z: 8 5.958 1.608 0.271 0.594 0.714 0.286 CB 1.410 7 residues pruned to eliminate duplicates Z: 6 2.160 1.373 0.150 0.250 0.800 0.800 O 1.019 Z: 13 14.546 1.771 0.694 0.810 1.000 0.667 CB 1.069 13 residues pruned to eliminate duplicates Z: 8 2.467 1.399 0.719 0.278 0.571 0.429 N 0.872 Z: 12 11.900 1.607 0.511 0.903 1.000 1.000 CB 1.053 22 residues pruned to eliminate duplicates Z: 9 9.590 1.788 0.546 0.383 1.000 0.750 CB 1.389 9 residues pruned to eliminate duplicates Z: 6 8.006 1.661 0.443 0.872 1.000 0.800 N 1.089 6 residues pruned to eliminate duplicates Z: 14 15.726 1.575 0.651 0.903 1.000 1.000 CB 1.195 12 residues pruned to eliminate duplicates Z: 9 13.863 1.623 0.846 0.870 1.000 0.875 CB 1.194 9 residues pruned to eliminate duplicates Z: 9 3.588 1.244 1.072 0.304 0.750 0.375 CB 0.816 Z: 11 4.842 1.475 0.660 0.376 0.800 0.300 CB 0.892 Z: 14 12.399 1.645 0.723 0.607 0.846 0.615 CB 1.295 13 residues pruned to eliminate duplicates Z: 9 3.571 1.462 0.579 0.188 0.625 0.500 N 1.271 Z: 8 7.539 1.445 0.882 0.826 0.857 0.714 CB 0.922 7 residues pruned to eliminate duplicates Z: 14 21.547 1.882 0.976 0.830 0.923 0.692 CB 1.309 14 residues pruned to eliminate duplicates Z: 11 11.309 1.576 0.442 0.867 1.000 0.700 CB 1.151 10 residues pruned to eliminate duplicates Z: 11 14.958 1.700 0.752 0.698 1.000 0.700 CB 1.326 11 residues pruned to eliminate duplicates Z: 13 11.874 1.547 0.502 0.918 1.000 0.833 CB 1.041 14 residues pruned to eliminate duplicates Z: 14 13.510 1.775 0.371 0.819 1.000 0.846 CB 1.168 14 residues pruned to eliminate duplicates Z: 6 3.880 1.511 0.381 0.741 0.600 0.200 CB 1.116 6 residues pruned to eliminate duplicates Z: 7 4.857 1.568 0.380 0.243 1.000 0.667 O 1.233 7 residues pruned to eliminate duplicates Z: 13 17.575 1.717 0.754 0.769 0.917 0.750 CB 1.448 12 residues pruned to eliminate duplicates Z: 13 9.486 1.655 0.594 0.349 0.917 0.667 CB 1.334 13 residues pruned to eliminate duplicates 8 1.889 1.155 1.163 0.305 0.429 0.143 N 0.829 ? Z: 6 5.033 1.455 0.219 0.550 1.000 0.400 CA 1.209 7 1.593 1.209 0.457 0.249 0.667 0.500 CB 0.739 ? Z: 8 9.241 1.532 1.108 0.849 1.000 0.857 CB 0.802 Z: 10 9.834 1.640 0.631 0.870 0.889 0.778 CB 1.007 10 residues pruned to eliminate duplicates Z: 9 9.974 1.520 0.608 0.841 1.000 0.750 CB 1.076 Z: 6 3.868 1.570 0.143 0.449 0.800 0.400 CB 1.270 6 residues pruned to eliminate duplicates Z: 15 10.857 1.546 0.811 0.597 0.857 0.643 CB 1.101 16 residues pruned to eliminate duplicates Z: 15 15.221 1.782 1.018 0.747 0.929 0.786 CB 0.977 15 residues pruned to eliminate duplicates Z: 7 7.690 1.477 0.818 0.855 0.833 0.500 CB 1.036 6 residues pruned to eliminate duplicates Z: 6 2.696 1.192 0.477 0.375 0.800 0.600 CB 0.978 Z: 9 4.636 1.172 0.302 0.766 1.000 0.750 CB 0.849 6 1.514 1.280 0.019 0.456 0.600 0.400 N 0.905 ? Z: 10 10.238 1.487 0.585 0.901 1.000 0.889 CB 1.034 10 residues pruned to eliminate duplicates Z: 6 3.203 1.402 0.664 0.651 0.800 0.600 N 0.667 6 residues pruned to eliminate duplicates Z: 11 11.955 1.856 0.482 0.907 1.000 1.000 CB 0.977 11 residues pruned to eliminate duplicates Z: 18 18.068 1.646 0.730 0.821 0.941 0.647 CB 1.238 18 residues pruned to eliminate duplicates Z: 9 5.809 1.527 0.482 0.568 0.875 0.625 CB 0.972 5 residues pruned to eliminate duplicates Z: 6 2.317 1.391 0.480 0.254 0.600 0.200 N 1.112 Z: 9 5.465 1.529 0.761 0.814 0.875 0.500 CB 0.624 9 residues pruned to eliminate duplicates Z: 15 16.074 1.698 0.755 0.904 1.000 0.786 CB 1.027 19 residues pruned to eliminate duplicates Z: 12 6.865 1.362 0.538 0.776 0.818 0.636 CB 0.946 10 residues pruned to eliminate duplicates Z: 12 12.905 1.552 0.679 0.885 1.000 0.818 CB 1.078 12 residues pruned to eliminate duplicates Z: 6 4.759 1.522 0.394 0.580 0.800 0.400 N 1.161 Z: 7 8.416 1.662 0.485 0.564 1.000 0.667 CB 1.309 7 residues pruned to eliminate duplicates Z: 13 8.345 1.639 0.488 0.289 1.000 0.333 CB 1.253 Z: 7 2.665 1.599 0.179 0.521 0.667 0.333 CB 0.848 Z: 13 18.770 1.653 1.077 0.875 0.917 0.917 CB 1.252 13 residues pruned to eliminate duplicates Z: 12 12.200 1.700 0.653 0.883 1.000 0.818 CB 0.946 12 residues pruned to eliminate duplicates Z: 10 10.005 1.678 0.589 0.505 0.889 0.556 N 1.399 10 residues pruned to eliminate duplicates Z: 12 10.725 1.586 0.472 0.654 0.909 0.727 O 1.320 11 residues pruned to eliminate duplicates Z: 7 2.579 1.301 0.338 0.465 0.833 0.667 CB 0.752 Z: 11 7.143 1.456 0.713 0.879 0.900 0.600 CB 0.730 11 residues pruned to eliminate duplicates Z: 7 3.650 1.487 0.412 0.383 0.667 0.333 CB 1.206 Z: 7 3.181 1.387 0.323 0.324 0.833 0.667 N 1.031 Z: 11 15.398 1.708 0.803 0.832 1.000 0.700 CB 1.187 11 residues pruned to eliminate duplicates Z: 14 18.044 1.533 1.320 0.911 1.000 0.385 CB 0.998 15 residues pruned to eliminate duplicates Z: 7 7.034 1.686 0.488 0.677 1.000 0.667 CB 0.972 15 residues pruned to eliminate duplicates 7 1.859 1.547 0.326 0.494 1.000 0.667 CB 0.372 ? Z: 10 2.325 1.397 0.194 0.224 0.667 0.444 CB 0.963 Z: 8 2.589 1.567 0.193 0.620 0.714 0.429 CB 0.654 Z: 9 9.444 1.474 0.962 0.874 1.000 0.500 CB 0.840 8 residues pruned to eliminate duplicates Z: 7 2.451 1.534 0.446 0.237 0.500 0.500 CB 1.223 Z: 7 4.288 1.411 0.670 0.856 0.833 0.667 CB 0.658 7 residues pruned to eliminate duplicates Z: 10 4.563 1.506 0.599 0.254 0.778 0.222 CB 1.077 Z: 6 2.219 1.423 -0.106 0.450 0.800 0.400 CB 1.027 Z: 13 4.257 1.413 0.736 0.206 0.750 0.333 CB 0.946 Z: 13 12.241 1.457 0.709 0.765 0.917 0.667 N 1.224 Z: 13 4.108 1.397 0.470 0.487 0.833 0.417 CB 0.702 10 residues pruned to eliminate duplicates Z: 11 9.952 1.553 0.609 0.780 1.000 0.500 CB 0.984 11 residues pruned to eliminate duplicates Z: 7 2.350 1.337 0.126 0.269 1.000 0.333 CB 0.829 Z: 6 5.175 1.413 0.541 0.503 0.800 0.600 CA 1.325 Z: 11 13.621 1.535 0.951 0.872 1.000 0.600 CB 1.048 12 residues pruned to eliminate duplicates Z: 6 5.953 1.339 0.497 0.676 1.000 0.800 N 1.129 Z: 6 4.611 1.144 0.716 0.738 1.000 0.600 N 0.849 Z: 7 6.995 1.581 0.348 0.862 1.000 0.833 CB 0.984 Z: 6 2.544 1.371 0.186 0.723 0.600 0.400 CB 0.953 Z: 11 8.127 1.641 0.620 0.454 0.800 0.600 CB 1.266 11 residues pruned to eliminate duplicates Z: 7 5.780 1.572 0.590 0.887 0.833 0.500 CB 0.817 7 residues pruned to eliminate duplicates Z: 6 4.139 1.257 0.636 0.299 1.000 0.400 CA 1.125 Z: 7 3.793 1.535 0.336 0.393 0.667 0.667 CB 1.268 Z: 9 3.502 1.189 0.435 0.397 0.875 0.500 O 0.924 Z: 12 13.457 1.594 0.784 0.851 1.000 0.545 CB 1.056 12 residues pruned to eliminate duplicates 6 1.145 1.112 0.318 0.467 1.000 0.600 CB 0.361 ? Z: 9 3.658 1.625 0.578 0.267 0.875 0.250 CB 0.751 Z: 7 5.084 1.535 -0.001 0.808 1.000 0.500 O 1.035 6 residues pruned to eliminate duplicates Z: 15 6.644 1.594 0.484 0.337 0.857 0.286 CB 1.046 21 residues pruned to eliminate duplicates Z: 8 2.872 1.305 0.322 0.459 0.857 0.286 CB 0.765 Z: 8 6.728 1.535 0.511 0.559 0.857 0.286 CB 1.208 Z: 14 17.746 1.707 1.016 0.885 1.000 0.692 CB 1.032 17 residues pruned to eliminate duplicates 8 1.977 1.286 0.205 0.232 0.714 0.571 CB 0.922 ? Z: 7 5.073 1.378 0.547 0.848 0.833 0.833 CB 0.865 7 residues pruned to eliminate duplicates Z: 9 3.923 1.401 0.429 0.447 0.875 0.500 N 0.836 8 1.892 1.350 0.067 0.428 0.714 0.429 CB 0.749 ? Z: 30 11.484 1.739 0.501 0.484 0.828 0.621 CB 1.003 30 residues pruned to eliminate duplicates Z: 6 4.220 1.475 0.502 0.439 1.000 0.600 CB 0.907 Z: 6 2.710 0.997 0.624 0.667 1.000 1.000 CA 0.641 Z: 15 6.679 1.523 0.361 0.710 0.857 0.643 CB 0.831 15 residues pruned to eliminate duplicates Z: 8 7.263 1.421 0.835 0.661 0.857 0.714 CB 1.058 8 residues pruned to eliminate duplicates Z: 13 12.988 1.583 0.740 0.725 0.833 0.583 N 1.334 11 residues pruned to eliminate duplicates Z: 7 4.677 1.430 0.630 0.499 0.833 0.500 CB 0.984 6 1.301 1.012 0.435 0.287 0.800 0.200 O 0.636 ? Z: 29 9.133 1.695 0.536 0.322 0.714 0.536 CB 1.129 29 residues pruned to eliminate duplicates Z: 11 3.995 1.578 0.457 0.297 0.600 0.400 CB 1.148 5 residues pruned to eliminate duplicates Z: 9 16.772 1.716 0.814 0.851 1.000 1.000 CB 1.410 9 residues pruned to eliminate duplicates Z: 9 11.400 1.662 0.577 0.836 0.875 0.875 CB 1.316 9 residues pruned to eliminate duplicates Z: 6 3.361 1.493 0.462 0.805 0.800 0.800 CB 0.660 6 residues pruned to eliminate duplicates Z: 9 2.809 1.431 0.243 0.209 0.750 0.375 CB 1.050 Z: 8 2.821 1.316 0.720 0.321 0.714 0.143 N 0.803 Z: 6 4.199 1.182 0.632 0.807 1.000 0.600 O 0.745 Z: 7 3.706 1.437 0.434 0.544 0.833 0.500 CB 0.843 Z: 7 6.574 1.473 0.390 0.607 1.000 0.667 N 1.185 6 residues pruned to eliminate duplicates Z: 14 4.071 1.335 0.724 0.305 0.692 0.308 CB 0.881 Z: 8 3.688 1.499 0.199 0.339 0.857 0.286 CB 1.078 421 residues left after pruning, divided into chains as follows: A: 10 B: 7 C: 6 D: 7 E: 25 F: 27 G: 20 H: 15 I: 40 J: 20 K: 7 L: 9 M: 13 N: 14 O: 20 P: 6 Q: 9 R: 6 S: 13 T: 6 U: 20 V: 8 W: 6 X: 16 Y: 7 Z: 27 Z: 7 Z: 50 CC for partial structure against native data = 32.64 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.406, Connect. = 0.658 for dens.mod. cycle 1 = 0.300, Contrast = 0.477, Connect. = 0.685 for dens.mod. cycle 2 = 0.300, Contrast = 0.557, Connect. = 0.715 for dens.mod. cycle 3 = 0.300, Contrast = 0.565, Connect. = 0.719 for dens.mod. cycle 4 = 0.300, Contrast = 0.573, Connect. = 0.722 for dens.mod. cycle 5 = 0.300, Contrast = 0.576, Connect. = 0.725 for dens.mod. cycle 6 = 0.300, Contrast = 0.579, Connect. = 0.727 for dens.mod. cycle 7 = 0.300, Contrast = 0.580, Connect. = 0.728 for dens.mod. cycle 8 = 0.300, Contrast = 0.581, Connect. = 0.730 for dens.mod. cycle 9 = 0.300, Contrast = 0.580, Connect. = 0.731 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1904 peaks > 0.5 sigma used to seed fragment search Space for about 805 unique residues taking solvent into account 481 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 10.065 1.907 0.303 0.341 0.917 0.583 N 1.516 B: 15 23.851 1.989 0.712 0.843 1.000 0.643 CB 1.393 C: 14 19.364 1.816 0.704 0.777 0.923 0.615 CB 1.473 D: 19 20.983 1.790 0.576 0.884 1.000 0.889 CB 1.267 E: 13 12.559 1.687 0.516 0.729 0.917 0.667 CB 1.258 F: 14 26.967 2.095 0.877 0.910 1.000 0.846 CB 1.349 14 residues pruned to eliminate duplicates G: 12 11.458 1.675 0.471 0.825 1.000 0.818 CB 1.058 12 residues pruned to eliminate duplicates H: 11 12.066 1.839 0.639 0.384 1.000 0.700 CB 1.432 13 residues pruned to eliminate duplicates I: 10 15.582 1.741 0.886 0.787 0.889 0.667 N 1.383 10 residues pruned to eliminate duplicates J: 15 25.290 2.064 1.026 0.804 0.857 0.643 CB 1.447 15 residues pruned to eliminate duplicates K: 12 6.835 1.895 0.443 0.281 0.818 0.636 CB 1.179 12 residues pruned to eliminate duplicates L: 8 11.623 1.801 0.257 0.847 1.000 0.714 CB 1.440 M: 18 17.952 1.903 0.617 0.749 0.941 0.588 CB 1.203 18 residues pruned to eliminate duplicates N: 9 13.075 1.804 0.453 0.857 1.000 1.000 CA 1.301 9 residues pruned to eliminate duplicates O: 12 6.043 1.827 0.369 0.379 0.727 0.636 CB 1.139 P: 15 27.738 2.067 0.932 0.807 0.929 0.643 CB 1.530 15 residues pruned to eliminate duplicates Q: 14 14.706 1.887 0.625 0.804 0.923 0.692 CB 1.105 R: 12 14.672 2.032 0.245 0.900 0.909 0.909 CB 1.374 12 residues pruned to eliminate duplicates S: 12 16.515 1.965 0.726 0.825 0.909 0.818 CB 1.219 14 residues pruned to eliminate duplicates T: 12 11.263 1.698 0.466 0.648 0.909 0.455 N 1.307 U: 7 9.877 1.846 0.259 0.848 1.000 1.000 CA 1.287 V: 18 16.196 1.795 0.412 0.842 1.000 0.882 CB 1.155 21 residues pruned to eliminate duplicates W: 9 11.663 1.822 0.411 0.788 0.875 0.500 N 1.424 7 residues pruned to eliminate duplicates X: 9 13.096 1.882 0.500 0.853 1.000 1.000 CB 1.213 9 residues pruned to eliminate duplicates Y: 8 6.596 1.503 0.240 0.625 1.000 0.571 N 1.189 Z: 12 19.032 1.870 1.086 0.910 0.909 0.545 CB 1.147 Z: 9 9.699 1.760 0.238 0.857 0.875 0.750 CB 1.325 9 residues pruned to eliminate duplicates Z: 13 18.292 1.863 0.586 0.840 1.000 0.833 CB 1.334 14 residues pruned to eliminate duplicates Z: 18 9.909 1.705 0.340 0.499 0.882 0.706 CB 1.192 Z: 11 8.866 1.591 0.089 0.878 1.000 0.800 CB 1.173 Z: 19 10.690 1.695 0.678 0.476 0.889 0.667 CB 1.021 Z: 9 8.294 1.549 0.751 0.432 1.000 0.750 CB 1.159 Z: 14 25.663 2.025 1.177 0.880 0.923 0.615 CB 1.267 14 residues pruned to eliminate duplicates Z: 12 10.728 1.988 0.431 0.759 0.909 0.455 CB 0.993 12 residues pruned to eliminate duplicates Z: 43 32.190 1.921 0.857 0.619 0.929 0.643 CB 1.339 36 residues pruned to eliminate duplicates Z: 14 15.973 1.836 0.796 0.813 0.846 0.615 CB 1.210 12 residues pruned to eliminate duplicates Z: 10 10.029 1.661 0.367 0.743 0.889 0.667 CB 1.333 Z: 25 8.293 1.740 0.339 0.297 0.833 0.417 CB 1.095 12 residues pruned to eliminate duplicates Z: 9 8.745 1.893 0.572 0.877 1.000 1.000 CB 0.755 Z: 7 3.353 1.539 0.564 0.448 0.667 0.333 CB 0.900 Z: 14 13.725 1.825 0.803 0.761 0.769 0.692 CB 1.192 14 residues pruned to eliminate duplicates Z: 14 27.417 1.978 0.988 0.882 1.000 0.692 CB 1.399 14 residues pruned to eliminate duplicates Z: 9 7.419 1.660 0.533 0.784 0.875 0.875 CB 0.917 Z: 17 10.091 1.634 0.667 0.471 0.812 0.562 CB 1.174 14 residues pruned to eliminate duplicates Z: 15 22.414 1.905 0.477 0.878 1.000 0.786 CB 1.544 15 residues pruned to eliminate duplicates Z: 16 10.805 1.876 0.567 0.327 0.933 0.600 CB 1.229 14 residues pruned to eliminate duplicates Z: 14 16.118 1.740 0.602 0.842 0.923 0.846 CB 1.295 14 residues pruned to eliminate duplicates Z: 16 27.495 2.062 0.887 0.798 1.000 0.733 CB 1.405 15 residues pruned to eliminate duplicates Z: 10 20.029 1.863 0.851 0.875 1.000 0.778 CB 1.408 13 residues pruned to eliminate duplicates Z: 8 10.120 1.589 0.541 0.864 0.857 0.571 CB 1.336 11 residues pruned to eliminate duplicates Z: 11 8.265 1.616 0.638 0.792 0.800 0.500 CB 0.956 7 residues pruned to eliminate duplicates Z: 12 14.204 1.910 0.175 0.883 0.909 0.818 CB 1.517 12 residues pruned to eliminate duplicates Z: 7 3.759 1.452 0.342 0.577 0.667 0.667 CB 1.096 Z: 7 7.620 1.598 0.519 0.715 0.833 0.500 O 1.266 Z: 12 13.282 1.633 0.387 0.866 1.000 0.727 O 1.294 10 residues pruned to eliminate duplicates Z: 7 7.167 1.712 0.279 0.886 1.000 0.500 CB 0.964 Z: 9 9.723 1.563 0.753 0.515 1.000 0.875 CB 1.236 Z: 14 15.438 1.711 0.681 0.820 1.000 0.846 CB 1.128 13 residues pruned to eliminate duplicates Z: 6 4.518 1.746 0.674 0.838 1.000 1.000 CB 0.517 6 1.651 1.730 0.419 0.746 1.000 0.800 CB 0.241 ? Z: 18 5.514 1.485 0.276 0.326 0.824 0.471 CB 1.037 Z: 9 11.981 1.845 0.589 0.824 0.875 0.750 N 1.247 9 residues pruned to eliminate duplicates Z: 11 11.888 1.682 0.641 0.852 0.900 0.700 CB 1.119 14 residues pruned to eliminate duplicates Z: 12 12.918 1.644 0.620 0.925 1.000 0.818 CB 1.026 Z: 10 11.679 1.653 0.564 0.806 0.889 0.778 O 1.298 10 residues pruned to eliminate duplicates Z: 8 4.577 1.645 0.474 0.457 0.714 0.571 N 1.043 Z: 15 18.471 1.694 1.063 0.786 0.857 0.571 CB 1.281 15 residues pruned to eliminate duplicates Z: 8 5.353 1.785 0.339 0.697 1.000 0.857 CB 0.707 Z: 7 4.532 1.661 1.172 0.736 0.833 0.833 CB 0.498 Z: 7 4.583 1.737 0.330 0.848 1.000 0.833 CB 0.601 Z: 13 9.693 1.559 0.092 0.915 1.000 0.833 O 1.161 11 residues pruned to eliminate duplicates Z: 15 10.784 1.845 0.529 0.401 0.929 0.571 CB 1.221 15 residues pruned to eliminate duplicates Z: 19 22.818 1.834 0.829 0.873 0.889 0.556 CB 1.314 19 residues pruned to eliminate duplicates Z: 16 19.793 1.776 0.814 0.896 1.000 0.867 CB 1.137 15 residues pruned to eliminate duplicates Z: 11 12.465 1.708 0.649 0.887 0.900 0.800 CB 1.122 11 residues pruned to eliminate duplicates Z: 8 4.302 1.758 0.407 0.744 0.857 0.857 CB 0.617 8 residues pruned to eliminate duplicates Z: 6 5.777 1.762 0.436 0.352 0.800 0.400 CB 1.497 Z: 6 2.274 1.346 0.298 0.267 0.800 0.600 O 0.948 Z: 11 8.958 1.680 0.196 0.902 1.000 0.900 CB 1.005 9 residues pruned to eliminate duplicates Z: 7 2.793 1.726 0.699 0.711 0.833 0.500 CB 0.386 Z: 15 9.646 1.743 0.180 0.504 0.929 0.714 CB 1.344 15 residues pruned to eliminate duplicates Z: 6 6.189 1.700 0.172 0.825 1.000 0.800 CB 1.049 6 residues pruned to eliminate duplicates Z: 13 9.631 1.523 0.126 0.905 1.000 1.000 O 1.155 13 residues pruned to eliminate duplicates Z: 19 24.207 1.817 0.970 0.864 0.944 0.444 CB 1.237 19 residues pruned to eliminate duplicates Z: 13 15.826 1.588 0.881 0.830 0.917 0.833 CB 1.255 11 residues pruned to eliminate duplicates Z: 12 6.325 1.686 0.608 0.375 0.818 0.636 CB 0.983 8 residues pruned to eliminate duplicates Z: 7 4.836 1.946 0.396 0.383 0.667 0.500 CB 1.235 Z: 6 4.173 1.570 0.774 0.416 0.600 0.400 CB 1.220 5 residues pruned to eliminate duplicates Z: 9 3.887 1.567 0.725 0.277 0.625 0.375 CB 1.047 9 residues pruned to eliminate duplicates Z: 11 16.149 1.746 0.536 0.880 1.000 0.800 CB 1.380 11 residues pruned to eliminate duplicates Z: 17 16.157 1.697 0.888 0.865 0.875 0.500 CB 1.055 13 residues pruned to eliminate duplicates Z: 13 9.235 1.559 0.388 0.786 0.917 0.500 CB 1.045 13 residues pruned to eliminate duplicates Z: 11 7.300 1.848 0.379 0.426 0.700 0.500 CB 1.397 11 residues pruned to eliminate duplicates Z: 13 9.063 1.720 0.771 0.296 0.833 0.417 CB 1.295 10 residues pruned to eliminate duplicates Z: 8 3.161 1.287 0.457 0.357 0.857 0.429 CB 0.867 Z: 13 13.193 1.787 0.463 0.892 0.917 0.750 CB 1.142 13 residues pruned to eliminate duplicates Z: 8 5.163 1.445 0.503 0.600 0.857 0.714 CB 0.953 7 residues pruned to eliminate duplicates Z: 6 2.429 1.476 0.993 0.851 1.000 0.800 CB 0.273 Z: 10 12.754 1.800 0.362 0.841 1.000 0.778 CB 1.293 10 residues pruned to eliminate duplicates Z: 12 9.474 1.645 0.270 0.878 0.909 0.909 CB 1.092 11 residues pruned to eliminate duplicates Z: 7 4.446 1.634 0.250 0.647 1.000 0.667 CB 0.774 Z: 8 5.863 1.537 0.416 0.527 0.857 0.571 CB 1.157 Z: 6 2.814 1.503 0.425 0.423 0.800 0.600 CB 0.796 Z: 9 10.180 1.910 0.590 0.901 1.000 1.000 CB 0.846 9 residues pruned to eliminate duplicates Z: 11 8.301 1.762 0.005 0.748 1.000 0.600 CB 1.188 9 residues pruned to eliminate duplicates Z: 10 3.557 1.530 0.740 0.852 0.889 0.778 CB 0.371 Z: 9 11.519 1.671 0.799 0.860 1.000 0.875 CB 0.997 Z: 7 6.155 1.667 0.776 0.387 0.833 0.333 CB 1.148 7 residues pruned to eliminate duplicates Z: 12 13.205 1.605 0.532 0.903 1.000 0.818 CB 1.154 12 residues pruned to eliminate duplicates Z: 12 4.994 1.629 0.565 0.290 0.636 0.364 CB 1.175 12 residues pruned to eliminate duplicates Z: 7 3.233 1.321 0.470 0.445 1.000 0.500 N 0.719 Z: 10 11.644 1.579 0.904 0.821 1.000 0.667 CB 0.977 10 residues pruned to eliminate duplicates Z: 36 23.911 1.734 0.915 0.605 0.971 0.543 CB 1.133 36 residues pruned to eliminate duplicates Z: 9 11.967 1.893 0.534 0.899 1.000 0.875 CB 1.042 9 residues pruned to eliminate duplicates Z: 9 2.405 1.396 0.568 0.315 0.500 0.375 N 0.954 Z: 10 11.273 1.669 1.063 0.788 0.889 0.333 CB 0.953 18 residues pruned to eliminate duplicates Z: 8 10.325 1.736 0.591 0.881 1.000 0.857 CB 1.023 Z: 13 9.774 1.454 0.670 0.477 1.000 0.500 N 1.190 9 residues pruned to eliminate duplicates Z: 12 6.559 1.553 0.371 0.555 1.000 0.636 CB 0.881 12 residues pruned to eliminate duplicates Z: 9 8.502 1.622 0.613 0.704 0.875 0.375 CB 1.090 8 residues pruned to eliminate duplicates Z: 12 12.574 1.550 0.629 0.868 1.000 0.818 CB 1.097 Z: 12 7.856 1.557 0.314 0.887 0.909 0.727 CB 0.918 11 residues pruned to eliminate duplicates Z: 8 8.456 1.742 0.869 0.587 0.857 0.714 CB 1.054 8 residues pruned to eliminate duplicates Z: 15 17.849 1.881 0.486 0.848 0.929 0.786 CB 1.363 15 residues pruned to eliminate duplicates Z: 9 11.227 1.624 0.747 0.863 1.000 0.750 CB 1.026 9 residues pruned to eliminate duplicates Z: 15 21.684 1.971 1.149 0.846 0.929 0.500 CB 1.095 15 residues pruned to eliminate duplicates 6 1.673 1.501 -0.025 0.293 0.600 0.400 N 1.075 ? Z: 14 7.313 1.642 0.626 0.424 0.769 0.462 CB 1.069 6 residues pruned to eliminate duplicates Z: 7 5.881 1.739 0.429 0.570 0.833 0.667 CB 1.083 Z: 12 10.626 1.551 0.494 0.813 1.000 0.727 CB 1.053 12 residues pruned to eliminate duplicates Z: 6 4.307 1.757 0.268 0.321 0.800 0.400 CB 1.317 6 residues pruned to eliminate duplicates Z: 9 4.227 1.491 0.615 0.371 0.625 0.500 CB 1.140 Z: 10 10.887 1.721 0.598 0.861 0.889 0.889 CB 1.091 10 residues pruned to eliminate duplicates Z: 11 11.180 1.763 0.532 0.758 1.000 0.900 CB 1.041 10 residues pruned to eliminate duplicates Z: 10 9.844 1.729 0.852 0.474 0.889 0.667 CB 1.184 8 residues pruned to eliminate duplicates Z: 7 3.827 1.601 0.400 0.309 0.833 0.500 N 1.034 7 residues pruned to eliminate duplicates Z: 11 4.502 1.658 0.462 0.285 0.600 0.500 CB 1.248 11 residues pruned to eliminate duplicates Z: 6 4.590 1.720 0.035 0.784 1.000 0.800 CB 0.897 6 residues pruned to eliminate duplicates Z: 12 8.041 1.597 0.134 0.585 1.000 0.455 CB 1.233 12 residues pruned to eliminate duplicates Z: 11 4.569 1.364 0.481 0.325 0.800 0.300 CB 1.083 Z: 10 4.158 1.685 0.067 0.392 0.778 0.556 CB 1.110 10 residues pruned to eliminate duplicates Z: 10 3.544 1.314 0.535 0.291 0.778 0.444 CB 0.953 Z: 14 15.223 1.696 0.542 0.838 0.923 0.769 N 1.307 14 residues pruned to eliminate duplicates Z: 10 6.477 1.536 0.840 0.810 0.667 0.222 CB 0.874 Z: 21 11.548 1.599 0.396 0.563 0.950 0.500 CB 1.146 11 residues pruned to eliminate duplicates Z: 10 6.384 1.367 0.229 0.610 1.000 0.444 CB 1.141 Z: 8 7.966 1.729 0.182 0.885 1.000 1.000 CB 1.064 8 residues pruned to eliminate duplicates Z: 6 3.198 1.420 0.425 0.568 0.800 0.600 CB 0.827 6 residues pruned to eliminate duplicates Z: 11 5.490 1.664 0.158 0.431 0.800 0.500 CB 1.209 11 residues pruned to eliminate duplicates Z: 8 3.851 1.702 0.633 0.664 0.857 0.429 CB 0.525 8 residues pruned to eliminate duplicates Z: 22 16.249 1.734 0.656 0.511 0.952 0.762 CB 1.283 15 residues pruned to eliminate duplicates Z: 6 2.996 1.283 0.163 0.438 1.000 0.800 CB 0.957 Z: 11 9.070 1.613 0.455 0.799 0.800 0.700 CB 1.175 11 residues pruned to eliminate duplicates Z: 13 4.328 1.590 0.264 0.227 0.750 0.500 N 1.140 13 residues pruned to eliminate duplicates Z: 13 9.420 1.518 0.579 0.761 0.833 0.583 CB 1.080 13 residues pruned to eliminate duplicates 6 1.851 1.259 0.967 0.294 0.600 0.400 C 0.702 ? Z: 18 13.546 1.674 0.916 0.864 0.882 0.588 CB 0.851 18 residues pruned to eliminate duplicates Z: 7 3.773 1.581 0.454 0.879 1.000 1.000 CB 0.486 Z: 8 6.295 1.744 0.230 0.429 1.000 0.714 CB 1.194 8 residues pruned to eliminate duplicates Z: 7 4.565 1.766 0.202 0.486 0.833 0.500 CB 1.069 7 residues pruned to eliminate duplicates Z: 10 7.979 1.834 0.429 0.880 0.889 0.556 CB 0.827 10 residues pruned to eliminate duplicates Z: 7 8.294 1.927 0.464 0.310 1.000 0.833 CB 1.482 7 residues pruned to eliminate duplicates Z: 10 7.279 1.479 0.613 0.917 1.000 0.889 CB 0.718 Z: 11 5.244 1.516 0.561 0.632 0.900 0.500 CB 0.687 11 residues pruned to eliminate duplicates Z: 8 3.300 1.456 0.040 0.354 0.857 0.429 CB 1.125 8 1.436 1.285 0.128 0.212 0.571 0.429 N 0.920 ? Z: 6 3.690 1.203 0.420 0.766 1.000 0.800 N 0.763 4 residues pruned to eliminate duplicates Z: 18 10.664 1.664 0.667 0.864 0.765 0.412 CB 0.893 18 residues pruned to eliminate duplicates Z: 9 4.296 1.421 0.818 0.394 0.625 0.375 CB 1.052 Z: 13 20.265 1.743 0.910 0.856 1.000 0.917 CB 1.295 13 residues pruned to eliminate duplicates Z: 7 2.564 1.311 0.564 0.244 0.833 0.333 O 0.824 Z: 12 10.561 1.573 0.432 0.885 0.818 0.455 N 1.248 12 residues pruned to eliminate duplicates Z: 10 8.257 1.606 0.755 0.447 0.889 0.444 CB 1.159 11 residues pruned to eliminate duplicates Z: 8 9.622 1.468 0.531 0.835 1.000 0.714 CB 1.212 8 residues pruned to eliminate duplicates Z: 9 5.096 1.377 0.647 0.432 0.875 0.250 CB 0.974 Z: 15 9.014 1.528 0.564 0.412 0.929 0.786 CA 1.191 8 residues pruned to eliminate duplicates Z: 15 11.887 1.640 0.434 0.905 1.000 0.714 CB 0.962 19 residues pruned to eliminate duplicates Z: 11 6.183 1.733 0.446 0.278 0.700 0.400 N 1.433 9 residues pruned to eliminate duplicates Z: 6 4.757 1.765 0.653 0.881 1.000 1.000 CB 0.528 5 residues pruned to eliminate duplicates Z: 6 3.271 1.445 0.425 0.429 0.800 0.600 N 0.956 Z: 6 5.459 1.683 0.178 0.597 0.800 0.800 CB 1.402 6 residues pruned to eliminate duplicates Z: 8 5.527 1.615 0.671 0.423 0.857 0.571 CB 0.979 9 residues pruned to eliminate duplicates Z: 8 7.694 1.642 0.542 0.737 0.857 0.714 CB 1.083 8 residues pruned to eliminate duplicates Z: 10 8.270 1.486 0.567 0.903 1.000 1.000 CB 0.844 10 residues pruned to eliminate duplicates Z: 10 7.774 1.493 0.637 0.735 0.889 0.556 CB 0.966 Z: 8 7.046 1.815 0.365 0.475 1.000 0.714 CB 1.103 9 residues pruned to eliminate duplicates Z: 10 18.938 1.875 0.828 0.844 1.000 0.667 CB 1.371 10 residues pruned to eliminate duplicates Z: 11 7.179 1.532 0.466 0.690 0.900 0.500 CB 0.944 10 residues pruned to eliminate duplicates Z: 7 5.677 1.574 0.563 0.896 1.000 0.833 CB 0.675 Z: 10 19.850 1.823 0.780 0.851 1.000 0.778 CB 1.509 10 residues pruned to eliminate duplicates Z: 8 2.530 1.377 0.950 0.329 1.000 0.429 CB 0.429 Z: 12 8.887 1.479 0.796 0.835 1.000 0.545 CB 0.756 11 residues pruned to eliminate duplicates 6 1.642 1.354 0.328 0.443 0.800 0.400 N 0.542 ? Z: 9 4.284 1.586 0.327 0.283 0.875 0.500 N 1.050 10 residues pruned to eliminate duplicates Z: 15 7.213 1.623 0.398 0.320 0.786 0.357 N 1.319 Z: 28 21.236 1.836 0.628 0.635 0.963 0.778 CB 1.251 28 residues pruned to eliminate duplicates Z: 6 3.382 1.513 0.057 0.548 0.800 0.600 CB 1.128 Z: 12 10.385 1.671 0.216 0.831 0.818 0.727 N 1.416 12 residues pruned to eliminate duplicates Z: 11 4.801 1.584 0.262 0.799 0.800 0.400 CB 0.731 11 residues pruned to eliminate duplicates Z: 8 3.556 1.563 -0.153 0.493 0.857 0.571 N 1.193 8 residues pruned to eliminate duplicates Z: 10 9.415 1.518 0.616 0.924 1.000 1.000 CB 0.899 10 residues pruned to eliminate duplicates Z: 7 3.522 1.427 0.508 0.413 0.667 0.500 O 1.098 Z: 6 2.872 1.204 0.314 0.687 0.800 0.600 CB 0.855 Z: 6 7.994 1.613 0.351 0.736 1.000 0.800 N 1.326 Z: 15 6.677 1.518 0.789 0.408 0.786 0.500 CB 0.921 Z: 6 4.022 1.502 0.616 0.788 1.000 0.800 CB 0.576 6 residues pruned to eliminate duplicates Z: 7 4.242 1.590 0.231 0.539 0.833 0.833 CB 1.022 7 residues pruned to eliminate duplicates Z: 21 9.303 1.660 0.360 0.430 0.900 0.700 CB 1.101 21 residues pruned to eliminate duplicates Z: 8 2.804 1.371 -0.007 0.548 0.857 0.714 CB 0.867 Z: 7 10.283 1.640 0.714 0.697 1.000 0.833 CB 1.247 16 residues pruned to eliminate duplicates Z: 6 5.862 1.557 0.551 0.804 1.000 0.800 CB 0.833 5 residues pruned to eliminate duplicates Z: 11 7.097 1.499 0.442 0.784 0.900 0.500 CB 0.899 11 residues pruned to eliminate duplicates Z: 14 3.164 1.622 0.370 0.224 0.538 0.462 N 1.012 Z: 11 7.813 1.467 0.563 0.671 1.000 0.600 CB 0.920 11 residues pruned to eliminate duplicates Z: 22 15.573 1.827 0.644 0.553 0.810 0.571 CB 1.328 14 residues pruned to eliminate duplicates Z: 7 2.174 1.304 0.225 0.194 0.833 0.500 CB 0.960 Z: 10 8.413 1.735 0.355 0.806 0.889 0.889 CB 1.027 9 residues pruned to eliminate duplicates Z: 9 3.784 1.387 0.412 0.298 0.750 0.375 CB 1.142 Z: 8 4.147 1.515 0.132 0.587 0.857 0.714 N 0.981 Z: 40 32.251 1.879 0.976 0.640 0.974 0.641 CB 1.252 39 residues pruned to eliminate duplicates Z: 12 6.134 1.608 0.242 0.531 0.909 0.636 CB 0.988 10 residues pruned to eliminate duplicates Z: 7 5.305 1.607 0.485 0.557 0.833 0.667 CB 1.030 7 residues pruned to eliminate duplicates Z: 9 7.791 1.445 0.913 0.736 0.875 0.875 CB 0.921 9 residues pruned to eliminate duplicates Z: 6 7.150 1.596 0.736 0.613 0.800 0.400 CB 1.296 Z: 6 2.823 1.218 0.342 0.483 1.000 0.800 C 0.786 Z: 8 3.730 1.473 0.452 0.419 0.714 0.571 CB 1.005 Z: 11 7.138 1.707 0.586 0.450 0.800 0.800 CB 1.097 11 residues pruned to eliminate duplicates 7 1.948 1.431 0.469 0.421 0.500 0.500 O 0.821 ? Z: 8 7.935 1.533 0.879 0.474 0.857 0.714 CA 1.248 8 residues pruned to eliminate duplicates Z: 10 9.612 1.838 0.779 0.820 0.889 0.556 CB 0.835 10 residues pruned to eliminate duplicates Z: 6 2.531 1.432 0.380 0.433 0.600 0.600 CB 1.023 Z: 6 7.851 1.394 0.793 0.861 1.000 0.800 CB 1.032 Z: 18 10.587 1.769 0.433 0.512 0.824 0.765 CB 1.215 18 residues pruned to eliminate duplicates Z: 43 21.260 1.774 0.940 0.429 0.833 0.429 CB 1.232 33 residues pruned to eliminate duplicates Z: 7 4.849 1.460 0.401 0.387 1.000 0.667 CB 1.091 6 1.689 1.499 0.363 0.270 0.600 0.400 CB 0.800 ? Z: 14 5.093 1.502 0.478 0.319 0.769 0.538 CB 1.009 14 residues pruned to eliminate duplicates Z: 7 5.235 1.233 0.629 0.544 1.000 0.833 CA 1.019 7 residues pruned to eliminate duplicates Z: 8 4.668 1.416 0.688 0.515 0.857 0.429 CB 0.849 Z: 11 5.566 1.782 0.378 0.374 0.600 0.200 N 1.367 11 residues pruned to eliminate duplicates Z: 10 8.146 1.716 0.670 0.814 0.778 0.778 CB 0.927 10 residues pruned to eliminate duplicates Z: 8 8.185 1.585 0.346 0.686 1.000 0.857 N 1.223 7 residues pruned to eliminate duplicates Z: 8 6.194 1.656 0.661 0.433 0.857 0.429 CB 1.064 Z: 11 14.797 1.533 0.776 0.873 1.000 0.800 CB 1.252 10 residues pruned to eliminate duplicates Z: 9 4.787 1.501 0.489 0.414 0.750 0.250 CB 1.104 Z: 12 13.745 1.832 0.736 0.718 0.818 0.455 CB 1.308 12 residues pruned to eliminate duplicates Z: 13 3.399 1.460 0.762 0.164 0.583 0.333 CB 0.984 Z: 11 4.589 1.349 0.414 0.505 0.800 0.400 CB 0.946 10 residues pruned to eliminate duplicates Z: 6 4.062 1.348 0.392 0.552 0.800 0.400 CB 1.150 Z: 10 2.879 1.540 0.305 0.336 0.556 0.333 CB 1.029 Z: 11 5.557 1.440 0.553 0.510 0.800 0.500 N 0.972 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 5.631 1.569 0.365 0.431 0.875 0.375 N 1.141 5 residues pruned to eliminate duplicates Z: 10 8.039 1.711 0.453 0.696 0.889 0.556 CB 1.014 10 residues pruned to eliminate duplicates Z: 11 7.419 1.669 0.477 0.682 0.900 0.700 CB 0.894 11 residues pruned to eliminate duplicates Z: 23 8.428 1.637 0.493 0.535 0.773 0.545 CB 0.919 23 residues pruned to eliminate duplicates Z: 23 12.155 1.812 0.404 0.637 0.818 0.500 CB 1.095 22 residues pruned to eliminate duplicates Z: 10 8.968 1.712 0.461 0.830 0.889 0.667 CB 1.011 10 residues pruned to eliminate duplicates Z: 9 8.569 1.695 0.661 0.402 1.000 0.375 CB 1.192 9 residues pruned to eliminate duplicates Z: 16 6.608 1.705 0.494 0.556 0.800 0.600 CB 0.792 16 residues pruned to eliminate duplicates Z: 6 7.712 1.773 0.610 0.618 0.800 0.800 CB 1.350 Z: 10 6.367 1.460 0.403 0.719 0.889 0.556 CB 0.956 10 residues pruned to eliminate duplicates Z: 14 5.941 1.331 0.702 0.669 0.692 0.308 CB 0.898 10 residues pruned to eliminate duplicates Z: 11 5.524 1.498 0.376 0.657 0.800 0.600 CB 0.916 11 residues pruned to eliminate duplicates Z: 8 3.601 1.655 0.169 0.495 0.714 0.714 CB 0.990 8 residues pruned to eliminate duplicates Z: 8 7.010 1.678 0.491 0.632 1.000 0.857 CB 0.936 8 residues pruned to eliminate duplicates Z: 11 6.163 1.726 0.783 0.371 0.800 0.400 CB 0.909 11 residues pruned to eliminate duplicates Z: 10 6.527 1.789 1.071 0.545 0.667 0.556 CB 0.843 10 residues pruned to eliminate duplicates Z: 24 13.720 1.758 0.683 0.600 0.826 0.609 CB 1.064 24 residues pruned to eliminate duplicates Z: 32 11.232 1.675 0.484 0.386 0.710 0.452 CB 1.291 32 residues pruned to eliminate duplicates Z: 9 11.377 1.867 0.441 0.664 0.875 0.500 CB 1.468 9 residues pruned to eliminate duplicates Z: 23 14.162 1.759 0.525 0.547 0.909 0.591 CB 1.182 25 residues pruned to eliminate duplicates Z: 9 19.174 1.863 1.202 0.827 1.000 0.625 CB 1.246 9 residues pruned to eliminate duplicates Z: 18 12.322 1.761 0.598 0.541 0.824 0.529 CB 1.239 18 residues pruned to eliminate duplicates Z: 17 8.619 1.555 0.438 0.527 0.875 0.688 CB 1.073 17 residues pruned to eliminate duplicates Z: 12 13.075 1.753 0.871 0.623 0.909 0.545 CB 1.177 12 residues pruned to eliminate duplicates Z: 22 11.896 1.901 0.668 0.367 0.857 0.571 CB 1.101 22 residues pruned to eliminate duplicates Z: 15 9.832 1.810 0.662 0.260 0.929 0.571 CB 1.238 15 residues pruned to eliminate duplicates Z: 12 6.740 1.874 0.460 0.230 0.818 0.636 CB 1.244 12 residues pruned to eliminate duplicates Z: 13 8.918 1.946 0.576 0.205 0.833 0.417 N 1.430 13 residues pruned to eliminate duplicates Z: 14 8.900 1.887 0.504 0.282 0.846 0.462 CB 1.315 14 residues pruned to eliminate duplicates Z: 12 9.885 1.981 0.366 0.314 0.909 0.545 CB 1.489 12 residues pruned to eliminate duplicates Z: 12 8.317 1.911 0.396 0.319 0.818 0.545 CB 1.403 12 residues pruned to eliminate duplicates Z: 24 13.768 1.793 0.904 0.378 0.870 0.478 CB 1.102 24 residues pruned to eliminate duplicates Z: 13 8.048 1.895 0.591 0.286 0.750 0.417 CB 1.308 20 residues pruned to eliminate duplicates Z: 17 8.384 1.848 0.589 0.224 0.812 0.562 CB 1.214 17 residues pruned to eliminate duplicates Z: 21 10.291 1.835 0.633 0.255 0.900 0.450 CB 1.130 20 residues pruned to eliminate duplicates Z: 6 4.185 1.613 0.165 0.431 1.000 0.200 N 1.069 6 residues pruned to eliminate duplicates Z: 8 4.486 1.731 0.741 0.351 0.714 0.429 CB 0.925 6 residues pruned to eliminate duplicates Z: 6 2.723 1.494 0.553 0.292 0.800 0.400 CB 0.828 Z: 8 7.489 1.775 0.633 0.475 0.857 0.429 CB 1.169 8 residues pruned to eliminate duplicates Z: 19 10.630 1.789 0.605 0.264 0.833 0.389 CB 1.370 21 residues pruned to eliminate duplicates Z: 6 5.848 1.580 0.465 0.631 0.800 0.400 O 1.249 6 residues pruned to eliminate duplicates Z: 17 9.331 1.840 0.553 0.298 0.812 0.500 CB 1.259 16 residues pruned to eliminate duplicates Z: 9 6.449 1.908 0.284 0.539 0.750 0.500 CB 1.195 11 residues pruned to eliminate duplicates Z: 8 6.756 1.621 0.317 0.693 0.857 0.429 CB 1.169 5 residues pruned to eliminate duplicates Z: 7 3.224 1.566 0.302 0.390 0.667 0.000 N 1.088 Z: 6 3.098 1.382 0.446 0.543 0.800 0.000 CA 0.831 Z: 7 2.108 1.045 0.343 0.373 1.000 0.333 CB 0.703 Z: 6 2.098 1.146 0.704 0.317 1.000 0.200 N 0.588 6 residues pruned to eliminate duplicates Z: 6 5.189 1.572 0.471 0.443 1.000 0.800 CA 1.065 6 residues pruned to eliminate duplicates Z: 15 10.484 1.763 0.281 0.532 0.929 0.714 CB 1.294 15 residues pruned to eliminate duplicates Z: 22 11.800 1.675 0.418 0.491 0.857 0.476 CB 1.276 23 residues pruned to eliminate duplicates Z: 16 10.216 1.528 0.314 0.737 1.000 0.867 CB 1.062 15 residues pruned to eliminate duplicates Z: 11 7.628 1.660 0.027 0.850 1.000 0.800 CB 1.048 11 residues pruned to eliminate duplicates Z: 19 9.933 1.731 0.290 0.528 0.833 0.500 CB 1.224 19 residues pruned to eliminate duplicates Z: 20 10.939 1.743 0.217 0.483 0.895 0.474 CB 1.345 20 residues pruned to eliminate duplicates Z: 17 13.118 1.810 0.274 0.646 0.938 0.562 CB 1.323 22 residues pruned to eliminate duplicates Z: 13 11.116 1.631 0.394 0.849 1.000 0.667 CB 1.046 13 residues pruned to eliminate duplicates Z: 21 8.769 1.697 0.250 0.557 0.900 0.650 CB 0.972 21 residues pruned to eliminate duplicates Z: 23 10.296 1.738 0.185 0.554 0.818 0.727 CB 1.236 23 residues pruned to eliminate duplicates Z: 18 8.651 1.691 0.154 0.666 0.882 0.824 CB 1.045 18 residues pruned to eliminate duplicates Z: 24 10.159 1.645 0.319 0.523 0.957 0.696 CB 0.997 24 residues pruned to eliminate duplicates Z: 22 10.130 1.724 0.264 0.559 0.905 0.762 CB 1.059 22 residues pruned to eliminate duplicates Z: 9 3.373 1.510 0.461 0.448 0.750 0.375 CB 0.761 Z: 13 13.128 1.690 0.466 0.882 1.000 1.000 CB 1.107 22 residues pruned to eliminate duplicates Z: 6 4.100 1.701 0.023 0.663 1.000 0.600 CB 0.906 6 residues pruned to eliminate duplicates Z: 6 3.376 1.614 0.000 0.713 0.800 0.600 CB 0.963 6 residues pruned to eliminate duplicates Z: 15 12.952 1.645 0.573 0.756 0.929 0.643 CB 1.147 13 residues pruned to eliminate duplicates Z: 11 15.837 1.640 0.823 0.827 1.000 0.800 CB 1.263 11 residues pruned to eliminate duplicates Z: 13 14.766 1.656 0.665 0.778 1.000 0.750 CB 1.209 13 residues pruned to eliminate duplicates Z: 7 13.480 1.844 0.678 0.819 1.000 0.833 CB 1.347 7 residues pruned to eliminate duplicates Z: 8 10.042 1.671 0.534 0.733 1.000 0.429 CB 1.200 8 residues pruned to eliminate duplicates Z: 14 12.635 1.640 0.568 0.804 0.923 0.769 CB 1.132 14 residues pruned to eliminate duplicates Z: 11 11.862 1.632 0.560 0.817 1.000 0.700 CB 1.119 11 residues pruned to eliminate duplicates Z: 13 12.272 1.682 0.776 0.825 0.917 0.750 CB 0.976 13 residues pruned to eliminate duplicates Z: 10 11.800 1.654 0.690 0.781 1.000 0.667 CB 1.098 10 residues pruned to eliminate duplicates Z: 13 9.260 1.699 0.269 0.654 1.000 0.583 CB 1.074 14 residues pruned to eliminate duplicates Z: 10 6.567 1.650 0.296 0.822 0.889 0.556 CB 0.871 10 residues pruned to eliminate duplicates Z: 13 6.621 1.443 0.490 0.541 0.917 0.417 CB 0.932 13 residues pruned to eliminate duplicates Z: 14 6.840 1.750 0.480 0.461 0.923 0.615 CB 0.826 14 residues pruned to eliminate duplicates Z: 18 7.225 1.672 0.585 0.497 0.882 0.529 CB 0.752 18 residues pruned to eliminate duplicates Z: 14 4.380 1.675 0.238 0.392 0.923 0.385 CB 0.712 14 residues pruned to eliminate duplicates Z: 16 7.986 1.720 0.418 0.525 0.867 0.600 CB 0.952 16 residues pruned to eliminate duplicates Z: 12 5.054 1.584 0.312 0.382 0.727 0.636 CB 1.143 12 residues pruned to eliminate duplicates Z: 20 9.978 1.707 0.443 0.597 0.842 0.579 CB 1.006 20 residues pruned to eliminate duplicates 6 1.480 1.615 0.414 0.100 0.400 0.000 N 1.207 ? Z: 11 5.673 1.750 0.367 0.370 0.900 0.500 CB 0.958 11 residues pruned to eliminate duplicates Z: 19 8.020 1.698 0.520 0.490 0.778 0.556 CB 0.951 19 residues pruned to eliminate duplicates Z: 19 9.689 1.792 0.456 0.538 0.944 0.556 CB 0.893 19 residues pruned to eliminate duplicates Z: 31 9.974 1.736 0.256 0.469 0.833 0.467 CB 1.034 16 residues pruned to eliminate duplicates Z: 16 17.962 1.948 0.252 0.858 1.000 0.733 CB 1.401 16 residues pruned to eliminate duplicates Z: 11 10.395 1.899 0.338 0.711 1.000 0.500 CB 1.069 11 residues pruned to eliminate duplicates Z: 22 15.531 1.828 0.660 0.611 0.952 0.667 CB 1.055 38 residues pruned to eliminate duplicates Z: 15 16.356 1.959 0.398 0.839 0.929 0.786 CB 1.284 15 residues pruned to eliminate duplicates Z: 19 13.300 1.819 0.303 0.635 0.889 0.556 CB 1.310 19 residues pruned to eliminate duplicates Z: 10 8.545 1.915 0.359 0.684 0.778 0.444 CB 1.188 10 residues pruned to eliminate duplicates Z: 14 11.781 1.937 0.942 0.622 0.769 0.615 CB 1.006 14 residues pruned to eliminate duplicates Z: 18 13.192 1.919 0.522 0.647 0.824 0.588 CB 1.159 18 residues pruned to eliminate duplicates Z: 19 14.949 1.874 0.399 0.661 0.944 0.667 CB 1.226 19 residues pruned to eliminate duplicates Z: 20 18.886 1.916 0.560 0.664 0.947 0.632 CB 1.315 31 residues pruned to eliminate duplicates Z: 14 19.806 1.899 0.772 0.880 1.000 0.769 CB 1.183 14 residues pruned to eliminate duplicates Z: 22 20.413 1.899 0.615 0.653 1.000 0.714 CB 1.260 22 residues pruned to eliminate duplicates Z: 17 20.540 1.968 0.910 0.739 0.875 0.750 CB 1.260 17 residues pruned to eliminate duplicates Z: 21 20.293 1.863 0.667 0.677 1.000 0.650 CB 1.241 21 residues pruned to eliminate duplicates Z: 23 18.702 1.886 0.708 0.612 0.955 0.636 CB 1.166 23 residues pruned to eliminate duplicates Z: 22 21.086 1.908 0.728 0.604 1.000 0.667 CB 1.264 22 residues pruned to eliminate duplicates Z: 24 18.997 1.861 0.701 0.555 0.913 0.478 CB 1.298 24 residues pruned to eliminate duplicates Z: 17 22.882 1.991 0.926 0.655 1.000 0.625 CB 1.291 17 residues pruned to eliminate duplicates Z: 18 17.752 1.915 0.711 0.646 0.941 0.647 CB 1.218 18 residues pruned to eliminate duplicates Z: 19 14.138 1.797 0.621 0.611 0.889 0.500 CB 1.158 19 residues pruned to eliminate duplicates Z: 21 8.732 1.557 0.354 0.333 0.900 0.450 CB 1.235 21 residues pruned to eliminate duplicates Z: 11 6.185 1.802 -0.081 0.473 0.900 0.600 CB 1.348 11 residues pruned to eliminate duplicates Z: 6 3.677 1.578 0.051 0.421 1.000 1.000 CA 1.077 6 residues pruned to eliminate duplicates Z: 12 6.634 1.768 0.259 0.459 0.818 0.636 CB 1.145 13 residues pruned to eliminate duplicates Z: 9 11.712 1.815 0.354 0.658 1.000 1.000 O 1.455 13 residues pruned to eliminate duplicates Z: 9 8.151 1.756 0.136 0.646 1.000 0.750 O 1.261 9 residues pruned to eliminate duplicates Z: 18 7.493 1.714 0.043 0.500 0.882 0.471 CB 1.152 18 residues pruned to eliminate duplicates Z: 14 9.807 1.807 0.125 0.517 0.923 0.692 CB 1.425 14 residues pruned to eliminate duplicates Z: 16 12.903 1.807 0.276 0.612 1.000 0.733 CB 1.300 15 residues pruned to eliminate duplicates Z: 10 9.732 1.729 0.177 0.871 0.889 0.889 CB 1.309 10 residues pruned to eliminate duplicates Z: 25 10.573 1.713 0.312 0.527 0.833 0.500 CB 1.122 21 residues pruned to eliminate duplicates Z: 11 14.617 1.649 0.453 0.922 1.000 0.800 CB 1.357 11 residues pruned to eliminate duplicates Z: 36 18.338 1.743 0.426 0.546 0.886 0.686 CB 1.346 42 residues pruned to eliminate duplicates Z: 10 11.995 1.731 0.247 0.810 1.000 0.667 N 1.414 10 residues pruned to eliminate duplicates Z: 22 11.883 1.730 0.240 0.508 0.905 0.619 CB 1.325 22 residues pruned to eliminate duplicates Z: 19 15.513 1.772 0.236 0.683 1.000 0.778 CB 1.411 19 residues pruned to eliminate duplicates Z: 13 7.618 1.568 0.449 0.580 0.917 0.500 CB 0.978 7 residues pruned to eliminate duplicates Z: 8 7.343 1.677 0.341 0.812 1.000 0.714 CB 0.941 8 residues pruned to eliminate duplicates Z: 14 5.253 1.560 0.479 0.312 0.692 0.385 CB 1.123 14 residues pruned to eliminate duplicates Z: 8 4.001 1.582 0.275 0.491 0.857 0.714 CB 0.882 8 residues pruned to eliminate duplicates Z: 13 5.061 1.630 0.292 0.354 0.833 0.250 CB 0.975 10 residues pruned to eliminate duplicates Z: 8 6.113 1.325 0.416 0.839 1.000 0.429 CB 0.920 Z: 7 5.529 1.430 0.460 0.756 0.833 0.833 CB 1.033 7 residues pruned to eliminate duplicates Z: 7 4.044 1.334 0.106 0.745 1.000 0.500 CB 0.898 7 residues pruned to eliminate duplicates Z: 8 3.394 1.446 0.053 0.531 0.857 0.286 N 0.953 6 residues pruned to eliminate duplicates Z: 9 4.822 1.362 0.091 0.785 1.000 0.625 N 0.893 9 residues pruned to eliminate duplicates Z: 9 5.002 1.378 0.345 0.675 1.000 0.625 CB 0.812 9 residues pruned to eliminate duplicates Z: 9 5.011 1.347 0.342 0.775 0.875 0.625 CB 0.878 9 residues pruned to eliminate duplicates Z: 24 11.996 1.625 0.494 0.497 0.870 0.435 CB 1.188 24 residues pruned to eliminate duplicates Z: 13 11.261 1.661 0.407 0.867 0.917 0.667 CB 1.110 13 residues pruned to eliminate duplicates Z: 8 14.842 1.824 0.799 0.817 1.000 0.571 CB 1.298 8 residues pruned to eliminate duplicates Z: 17 14.287 1.643 0.530 0.691 0.938 0.625 CB 1.273 17 residues pruned to eliminate duplicates Z: 17 12.513 1.666 0.430 0.615 1.000 0.562 CB 1.177 17 residues pruned to eliminate duplicates Z: 16 10.651 1.662 0.489 0.641 0.933 0.533 CB 1.044 16 residues pruned to eliminate duplicates Z: 12 9.171 1.595 0.770 0.701 0.818 0.364 CB 0.996 12 residues pruned to eliminate duplicates Z: 19 12.391 1.658 0.630 0.616 0.889 0.667 CB 1.089 19 residues pruned to eliminate duplicates Z: 24 11.770 1.616 0.454 0.536 0.913 0.304 CB 1.105 30 residues pruned to eliminate duplicates Z: 14 13.282 1.581 0.845 0.807 0.923 0.615 CB 1.046 13 residues pruned to eliminate duplicates Z: 15 15.236 1.506 0.907 0.811 0.929 0.643 CB 1.165 15 residues pruned to eliminate duplicates Z: 12 15.129 1.846 0.463 0.816 0.909 0.727 CB 1.411 12 residues pruned to eliminate duplicates Z: 14 13.985 1.780 0.288 0.782 1.000 0.615 CB 1.320 14 residues pruned to eliminate duplicates Z: 12 15.483 1.851 0.214 0.891 1.000 0.818 CB 1.493 12 residues pruned to eliminate duplicates Z: 16 10.553 1.778 0.512 0.574 0.733 0.600 CB 1.287 16 residues pruned to eliminate duplicates Z: 15 13.833 1.739 0.667 0.690 0.857 0.643 CB 1.250 15 residues pruned to eliminate duplicates Z: 12 21.853 1.918 0.861 0.873 1.000 0.818 CB 1.345 12 residues pruned to eliminate duplicates Z: 14 18.031 1.834 0.828 0.762 0.846 0.846 CB 1.397 14 residues pruned to eliminate duplicates Z: 13 11.635 1.777 0.693 0.599 0.750 0.583 N 1.354 13 residues pruned to eliminate duplicates Z: 11 23.078 1.930 0.905 0.903 1.000 0.600 CB 1.415 11 residues pruned to eliminate duplicates Z: 15 16.625 1.784 0.677 0.694 1.000 0.571 CB 1.244 15 residues pruned to eliminate duplicates Z: 14 17.032 1.898 0.595 0.750 0.923 0.769 CB 1.353 14 residues pruned to eliminate duplicates Z: 12 23.264 1.911 0.663 0.908 1.000 1.000 CB 1.568 12 residues pruned to eliminate duplicates Z: 11 8.974 1.803 0.276 0.618 0.800 0.600 N 1.379 11 residues pruned to eliminate duplicates Z: 14 10.344 1.768 0.245 0.605 0.846 0.462 CB 1.395 13 residues pruned to eliminate duplicates Z: 8 13.404 1.841 0.411 0.854 1.000 0.571 CB 1.440 8 residues pruned to eliminate duplicates Z: 17 11.915 1.721 0.392 0.694 0.938 0.625 CB 1.110 17 residues pruned to eliminate duplicates Z: 13 11.173 1.837 0.329 0.663 0.833 0.500 CB 1.363 13 residues pruned to eliminate duplicates Z: 13 7.057 1.724 0.341 0.445 0.750 0.583 CB 1.243 13 residues pruned to eliminate duplicates Z: 18 11.540 1.722 0.658 0.629 0.765 0.353 CB 1.135 18 residues pruned to eliminate duplicates Z: 8 10.106 1.738 0.834 0.857 0.857 0.429 CB 1.030 8 residues pruned to eliminate duplicates Z: 12 9.762 1.669 0.784 0.682 0.818 0.000 CB 1.022 12 residues pruned to eliminate duplicates Z: 9 5.079 1.595 0.992 0.617 0.500 0.000 CB 1.011 9 residues pruned to eliminate duplicates Z: 18 12.180 1.620 0.762 0.574 0.824 0.412 CB 1.170 17 residues pruned to eliminate duplicates Z: 14 11.845 1.628 0.895 0.855 0.769 0.385 CB 1.021 14 residues pruned to eliminate duplicates Z: 18 16.327 1.768 0.694 0.710 0.882 0.235 CB 1.238 18 residues pruned to eliminate duplicates Z: 12 7.543 1.520 0.879 0.386 0.818 0.182 CB 1.099 12 residues pruned to eliminate duplicates Z: 8 10.610 1.612 1.224 0.773 0.714 0.571 CB 1.230 8 residues pruned to eliminate duplicates Z: 9 9.438 1.549 0.938 0.873 1.000 0.750 CB 0.810 9 residues pruned to eliminate duplicates 7 1.977 1.644 0.120 0.289 0.667 0.167 CB 0.833 ? Z: 7 2.911 1.661 0.142 0.336 0.833 0.333 CB 0.899 7 residues pruned to eliminate duplicates Z: 9 9.978 1.532 0.723 0.856 1.000 0.500 CB 0.985 10 residues pruned to eliminate duplicates Z: 10 8.879 1.525 0.626 0.886 1.000 0.556 CB 0.861 8 residues pruned to eliminate duplicates Z: 10 8.979 1.455 0.732 0.879 1.000 0.667 CB 0.862 10 residues pruned to eliminate duplicates Z: 10 8.903 1.471 0.827 0.923 1.000 0.889 N 0.776 10 residues pruned to eliminate duplicates Z: 9 8.904 1.504 0.737 0.890 1.000 0.875 N 0.867 9 residues pruned to eliminate duplicates Z: 7 4.043 1.450 0.514 0.312 1.000 0.500 CB 0.926 7 residues pruned to eliminate duplicates Z: 10 9.655 1.485 0.674 0.900 1.000 0.667 N 0.925 10 residues pruned to eliminate duplicates Z: 23 8.734 1.419 0.534 0.433 0.727 0.500 O 1.261 23 residues pruned to eliminate duplicates Z: 12 9.922 1.567 0.544 0.665 0.909 0.455 CB 1.167 12 residues pruned to eliminate duplicates Z: 16 10.479 1.531 0.549 0.663 0.867 0.600 CB 1.133 14 residues pruned to eliminate duplicates Z: 12 12.395 1.532 0.677 0.813 1.000 0.636 CB 1.108 15 residues pruned to eliminate duplicates Z: 12 12.693 1.536 0.605 0.847 1.000 0.727 CB 1.153 12 residues pruned to eliminate duplicates Z: 10 4.306 1.393 0.620 0.406 0.667 0.444 N 1.053 10 residues pruned to eliminate duplicates Z: 9 4.599 1.309 0.487 0.600 0.750 0.625 N 1.012 9 residues pruned to eliminate duplicates Z: 20 8.132 1.594 0.394 0.539 0.789 0.632 CB 1.024 21 residues pruned to eliminate duplicates Z: 13 11.708 1.519 0.511 0.813 0.917 0.750 CB 1.224 13 residues pruned to eliminate duplicates Z: 12 14.189 1.566 0.777 0.869 1.000 0.636 CB 1.123 12 residues pruned to eliminate duplicates Z: 7 4.776 1.560 0.353 0.424 0.833 0.333 CB 1.200 6 residues pruned to eliminate duplicates Z: 6 2.900 1.224 0.209 0.345 1.000 0.600 C 1.037 5 residues pruned to eliminate duplicates Z: 9 8.422 1.696 0.504 0.819 1.000 0.750 CB 0.885 9 residues pruned to eliminate duplicates Z: 11 9.181 1.729 0.578 0.628 0.900 0.700 CB 1.048 11 residues pruned to eliminate duplicates Z: 15 10.541 1.624 0.555 0.553 0.929 0.786 CB 1.142 15 residues pruned to eliminate duplicates Z: 13 9.762 1.701 0.473 0.634 0.917 0.750 CB 1.082 13 residues pruned to eliminate duplicates Z: 16 9.929 1.658 0.593 0.584 0.733 0.600 CB 1.221 16 residues pruned to eliminate duplicates Z: 14 13.506 1.662 0.708 0.609 0.923 0.692 CB 1.289 14 residues pruned to eliminate duplicates Z: 23 10.868 1.607 0.636 0.370 0.818 0.409 CB 1.239 23 residues pruned to eliminate duplicates Z: 25 13.742 1.647 0.555 0.630 0.875 0.625 CB 1.109 27 residues pruned to eliminate duplicates Z: 11 12.028 1.715 0.635 0.757 1.000 0.800 CB 1.079 11 residues pruned to eliminate duplicates Z: 34 15.803 1.692 0.502 0.615 0.879 0.697 CB 1.104 34 residues pruned to eliminate duplicates Z: 26 14.844 1.673 0.539 0.543 0.880 0.640 CB 1.257 26 residues pruned to eliminate duplicates Z: 36 15.233 1.655 0.466 0.610 0.857 0.657 CB 1.116 36 residues pruned to eliminate duplicates Z: 36 15.646 1.649 0.514 0.530 0.886 0.514 CB 1.161 36 residues pruned to eliminate duplicates Z: 9 7.656 1.657 0.383 0.408 1.000 0.625 CB 1.300 9 residues pruned to eliminate duplicates Z: 12 6.167 1.655 0.344 0.245 1.000 0.636 CB 1.123 12 residues pruned to eliminate duplicates Z: 11 6.539 1.574 0.319 0.348 0.900 0.700 CA 1.304 11 residues pruned to eliminate duplicates Z: 19 7.385 1.659 0.474 0.461 0.889 0.667 CB 0.833 19 residues pruned to eliminate duplicates Z: 19 8.426 1.679 0.669 0.477 0.833 0.611 CB 0.871 19 residues pruned to eliminate duplicates Z: 15 8.095 1.640 0.373 0.696 0.929 0.571 CB 0.865 15 residues pruned to eliminate duplicates Z: 7 6.245 1.707 0.219 0.724 1.000 0.833 CB 1.001 7 residues pruned to eliminate duplicates Z: 12 6.781 1.664 0.645 0.692 0.818 0.727 CB 0.766 12 residues pruned to eliminate duplicates Z: 19 10.014 1.659 0.351 0.640 0.889 0.500 CB 1.039 19 residues pruned to eliminate duplicates Z: 6 4.906 1.543 0.700 0.606 0.600 0.400 CB 1.260 Z: 16 15.944 1.787 0.527 0.853 0.933 0.600 CB 1.195 16 residues pruned to eliminate duplicates Z: 10 7.704 1.732 0.599 0.609 0.889 0.667 CB 0.940 10 residues pruned to eliminate duplicates Z: 21 12.724 1.689 0.671 0.581 0.900 0.600 CB 1.036 15 residues pruned to eliminate duplicates Z: 11 12.963 1.764 0.757 0.851 1.000 0.500 CB 0.979 11 residues pruned to eliminate duplicates Z: 17 14.120 1.739 0.712 0.656 0.938 0.750 CB 1.094 17 residues pruned to eliminate duplicates Z: 16 18.493 1.829 0.926 0.671 1.000 0.800 CB 1.158 19 residues pruned to eliminate duplicates Z: 17 16.920 1.760 0.712 0.882 0.938 0.688 CB 1.084 15 residues pruned to eliminate duplicates Z: 16 18.300 1.791 0.888 0.865 0.933 0.533 CB 1.097 17 residues pruned to eliminate duplicates Z: 17 16.536 1.747 0.940 0.806 0.875 0.375 CB 1.067 16 residues pruned to eliminate duplicates Z: 14 15.236 1.802 0.861 0.835 0.846 0.538 CB 1.115 14 residues pruned to eliminate duplicates Z: 8 11.221 1.872 1.150 0.713 0.857 0.429 CB 1.013 8 residues pruned to eliminate duplicates Z: 9 9.873 1.847 1.035 0.721 0.875 0.500 CB 0.869 9 residues pruned to eliminate duplicates Z: 9 14.372 1.861 1.092 0.824 0.875 0.500 CB 1.126 9 residues pruned to eliminate duplicates Z: 13 15.780 1.789 1.087 0.914 0.917 0.583 CB 0.941 13 residues pruned to eliminate duplicates Z: 7 4.125 1.726 0.043 0.447 0.833 0.500 CB 1.185 7 residues pruned to eliminate duplicates Z: 6 6.526 1.771 0.168 0.689 1.000 0.800 CB 1.186 6 residues pruned to eliminate duplicates Z: 6 4.965 1.756 0.195 0.632 0.800 0.400 CB 1.169 6 residues pruned to eliminate duplicates Z: 6 5.555 1.551 0.603 0.589 1.000 0.600 CB 0.917 6 residues pruned to eliminate duplicates Z: 7 6.934 1.667 0.337 0.602 1.000 0.833 CB 1.153 7 residues pruned to eliminate duplicates Z: 8 3.200 1.530 -0.117 0.236 1.000 0.286 CB 1.215 8 residues pruned to eliminate duplicates Z: 14 11.734 1.623 0.408 0.716 0.923 0.692 CB 1.268 14 residues pruned to eliminate duplicates Z: 11 8.717 1.582 0.334 0.605 0.900 0.400 O 1.314 11 residues pruned to eliminate duplicates Z: 12 8.710 1.584 0.437 0.653 0.727 0.455 CB 1.376 12 residues pruned to eliminate duplicates Z: 8 5.480 1.550 0.205 0.665 0.857 0.571 N 1.110 8 residues pruned to eliminate duplicates Z: 11 9.067 1.662 0.194 0.635 1.000 0.700 O 1.273 11 residues pruned to eliminate duplicates Z: 16 13.560 1.661 0.400 0.627 1.000 0.533 CB 1.336 17 residues pruned to eliminate duplicates Z: 13 11.250 1.540 0.382 0.849 1.000 0.667 O 1.130 13 residues pruned to eliminate duplicates Z: 13 13.541 1.601 0.531 0.826 0.917 0.667 O 1.311 13 residues pruned to eliminate duplicates Z: 12 12.357 1.623 0.586 0.596 0.909 0.545 N 1.453 12 residues pruned to eliminate duplicates Z: 11 18.086 1.757 0.681 0.797 1.000 0.900 CB 1.493 11 residues pruned to eliminate duplicates Z: 12 10.976 1.489 0.835 0.789 1.000 0.636 CB 0.939 12 residues pruned to eliminate duplicates Z: 6 6.850 1.556 0.734 0.818 1.000 1.000 CB 0.861 6 residues pruned to eliminate duplicates Z: 13 8.206 1.580 0.568 0.604 0.833 0.667 CB 1.039 15 residues pruned to eliminate duplicates Z: 20 28.407 1.928 0.823 0.832 1.000 0.842 CB 1.392 33 residues pruned to eliminate duplicates Z: 10 14.328 1.906 0.706 0.666 1.000 0.889 CB 1.260 10 residues pruned to eliminate duplicates Z: 12 11.501 1.717 0.580 0.545 1.000 0.727 CB 1.223 12 residues pruned to eliminate duplicates Z: 13 15.951 1.978 0.773 0.543 0.917 0.750 CB 1.373 13 residues pruned to eliminate duplicates Z: 25 23.676 1.852 0.946 0.647 0.875 0.750 CB 1.336 25 residues pruned to eliminate duplicates Z: 22 26.611 1.953 0.891 0.728 0.952 0.667 CB 1.344 22 residues pruned to eliminate duplicates Z: 23 25.854 1.880 0.987 0.709 0.955 0.545 CB 1.279 23 residues pruned to eliminate duplicates Z: 25 25.548 1.856 0.952 0.738 0.958 0.667 CB 1.214 25 residues pruned to eliminate duplicates Z: 25 24.492 1.859 0.870 0.692 0.958 0.542 CB 1.259 25 residues pruned to eliminate duplicates Z: 18 17.765 1.873 0.910 0.550 0.882 0.529 CB 1.300 18 residues pruned to eliminate duplicates Z: 15 15.640 1.715 0.870 0.564 0.929 0.500 CB 1.320 15 residues pruned to eliminate duplicates Z: 25 24.877 1.865 0.951 0.668 0.958 0.708 CB 1.247 25 residues pruned to eliminate duplicates Z: 21 28.716 1.939 1.005 0.786 0.950 0.700 CB 1.353 21 residues pruned to eliminate duplicates Z: 24 28.137 1.883 1.085 0.694 0.957 0.652 CB 1.308 24 residues pruned to eliminate duplicates Z: 23 26.688 1.874 0.968 0.697 0.955 0.500 CB 1.350 23 residues pruned to eliminate duplicates Z: 22 21.248 1.889 0.946 0.709 0.905 0.619 CB 1.153 22 residues pruned to eliminate duplicates Z: 23 19.926 1.876 0.995 0.691 0.818 0.500 CB 1.165 23 residues pruned to eliminate duplicates Z: 39 30.727 1.929 0.839 0.687 0.921 0.684 CB 1.285 39 residues pruned to eliminate duplicates Z: 23 27.371 1.900 1.103 0.716 0.955 0.545 CB 1.259 23 residues pruned to eliminate duplicates Z: 24 22.080 1.851 1.022 0.689 0.826 0.435 CB 1.252 24 residues pruned to eliminate duplicates Z: 15 16.095 1.985 0.452 0.722 1.000 0.786 CB 1.221 15 residues pruned to eliminate duplicates Z: 45 28.150 1.835 0.853 0.613 0.909 0.545 CB 1.233 45 residues pruned to eliminate duplicates Z: 15 17.128 1.993 0.445 0.694 0.929 0.786 CB 1.434 15 residues pruned to eliminate duplicates Z: 36 27.117 1.874 0.697 0.689 0.914 0.657 CB 1.327 36 residues pruned to eliminate duplicates Z: 41 28.986 1.917 0.889 0.634 0.875 0.575 CB 1.275 41 residues pruned to eliminate duplicates Z: 25 15.433 1.808 0.579 0.550 0.833 0.625 CB 1.261 25 residues pruned to eliminate duplicates Z: 44 32.563 1.930 0.914 0.665 0.907 0.605 CB 1.272 40 residues pruned to eliminate duplicates Z: 15 29.374 1.946 0.807 0.913 1.000 1.000 CA 1.581 15 residues pruned to eliminate duplicates Z: 44 39.317 1.962 1.073 0.688 0.953 0.605 CB 1.301 46 residues pruned to eliminate duplicates Z: 14 28.765 2.056 1.093 0.891 1.000 0.769 CB 1.333 14 residues pruned to eliminate duplicates Z: 43 37.731 1.954 1.091 0.679 0.929 0.643 CB 1.301 44 residues pruned to eliminate duplicates Z: 13 26.485 2.066 1.118 0.878 0.917 0.500 CB 1.383 13 residues pruned to eliminate duplicates Z: 45 34.050 1.891 1.044 0.621 0.909 0.409 CB 1.302 45 residues pruned to eliminate duplicates Z: 20 23.046 1.910 1.000 0.687 0.842 0.368 CB 1.384 20 residues pruned to eliminate duplicates Z: 45 37.957 1.912 1.080 0.670 0.932 0.545 CB 1.320 45 residues pruned to eliminate duplicates Z: 28 20.296 1.752 1.019 0.609 0.889 0.481 CB 1.120 28 residues pruned to eliminate duplicates Z: 42 29.479 1.861 1.014 0.570 0.927 0.512 CB 1.238 42 residues pruned to eliminate duplicates 438 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 26 D: 40 E: 27 F: 20 G: 15 H: 41 I: 33 J: 32 K: 20 L: 11 M: 48 N: 23 O: 12 P: 13 Q: 43 R: 19 CC for partial structure against native data = 35.91 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.442, Connect. = 0.668 for dens.mod. cycle 1 = 0.300, Contrast = 0.510, Connect. = 0.694 for dens.mod. cycle 2 = 0.300, Contrast = 0.585, Connect. = 0.722 for dens.mod. cycle 3 = 0.300, Contrast = 0.589, Connect. = 0.725 for dens.mod. cycle 4 = 0.300, Contrast = 0.593, Connect. = 0.727 for dens.mod. cycle 5 = 0.300, Contrast = 0.594, Connect. = 0.729 for dens.mod. cycle 6 = 0.300, Contrast = 0.594, Connect. = 0.730 for dens.mod. cycle 7 = 0.300, Contrast = 0.594, Connect. = 0.732 for dens.mod. cycle 8 = 0.300, Contrast = 0.593, Connect. = 0.733 for dens.mod. cycle 9 = 0.300, Contrast = 0.591, Connect. = 0.734 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1948 peaks > 0.5 sigma used to seed fragment search Space for about 805 unique residues taking solvent into account 472 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 27.063 2.045 0.728 0.898 1.000 0.846 CB 1.520 B: 15 31.393 1.913 1.033 0.870 1.000 0.643 CA 1.575 14 residues pruned to eliminate duplicates C: 11 15.047 1.786 0.695 0.883 1.000 0.900 CB 1.136 D: 16 27.600 2.099 0.971 0.782 0.867 0.733 CB 1.550 15 residues pruned to eliminate duplicates E: 18 18.714 1.797 0.394 0.915 1.000 1.000 CB 1.280 F: 15 22.119 1.797 0.739 0.850 0.929 0.786 O 1.509 16 residues pruned to eliminate duplicates G: 11 9.462 1.940 0.479 0.430 0.800 0.600 CB 1.401 H: 17 22.411 1.958 0.816 0.833 0.875 0.625 CB 1.351 16 residues pruned to eliminate duplicates I: 15 21.123 2.112 0.887 0.842 0.857 0.786 CB 1.231 15 residues pruned to eliminate duplicates J: 16 16.220 1.909 0.631 0.762 0.933 0.600 CB 1.142 K: 9 12.321 1.626 0.692 0.841 1.000 0.750 CB 1.181 L: 10 7.549 1.558 0.549 0.720 0.778 0.556 CB 1.099 M: 13 17.754 1.989 0.583 0.852 0.917 0.750 CB 1.313 14 residues pruned to eliminate duplicates N: 21 21.219 1.991 0.619 0.624 0.950 0.600 CB 1.378 13 residues pruned to eliminate duplicates O: 14 11.994 1.601 0.348 0.818 0.923 0.692 CB 1.266 P: 9 7.991 1.764 0.384 0.880 1.000 0.875 CB 0.838 Q: 14 12.945 1.892 0.340 0.846 1.000 0.615 CB 1.052 14 residues pruned to eliminate duplicates R: 16 28.259 1.845 0.737 0.909 1.000 0.867 N 1.615 17 residues pruned to eliminate duplicates S: 10 10.436 1.607 0.438 0.837 1.000 0.778 CB 1.126 T: 17 23.418 1.740 0.698 0.879 1.000 0.938 O 1.437 17 residues pruned to eliminate duplicates U: 10 2.875 1.471 0.598 0.166 0.667 0.444 N 0.918 V: 10 11.488 1.798 0.353 0.886 1.000 0.778 CB 1.135 W: 12 15.455 1.688 0.568 0.836 1.000 0.636 CB 1.318 13 residues pruned to eliminate duplicates X: 20 26.362 1.717 0.901 0.858 0.947 0.789 N 1.441 16 residues pruned to eliminate duplicates Y: 15 29.001 2.016 0.878 0.838 1.000 0.571 CB 1.530 17 residues pruned to eliminate duplicates Z: 7 7.547 1.784 0.626 0.602 0.833 0.667 N 1.157 7 residues pruned to eliminate duplicates Z: 16 17.785 2.062 0.498 0.659 0.867 0.733 CB 1.480 13 residues pruned to eliminate duplicates 7 1.911 1.543 -0.074 0.896 1.000 1.000 CB 0.391 ? Z: 17 22.609 1.834 0.571 0.853 1.000 0.750 CB 1.449 17 residues pruned to eliminate duplicates Z: 8 3.938 1.587 0.019 0.420 0.714 0.571 CA 1.400 Z: 40 29.276 1.934 0.912 0.636 0.872 0.436 CB 1.280 37 residues pruned to eliminate duplicates Z: 7 10.171 1.777 1.013 0.897 1.000 1.000 CB 0.831 Z: 14 20.048 2.064 0.475 0.859 0.923 0.923 CB 1.457 14 residues pruned to eliminate duplicates Z: 7 2.819 1.637 0.685 0.303 0.667 0.333 CB 0.779 Z: 21 21.132 1.982 0.776 0.634 0.900 0.600 CB 1.315 20 residues pruned to eliminate duplicates Z: 10 7.956 1.742 0.248 0.775 0.889 0.889 CB 1.076 Z: 12 9.230 1.670 0.048 0.892 0.909 0.909 CB 1.257 12 residues pruned to eliminate duplicates Z: 14 12.876 1.835 0.576 0.763 0.923 0.538 CB 1.059 14 residues pruned to eliminate duplicates Z: 16 23.348 2.026 0.833 0.815 0.867 0.400 CB 1.424 16 residues pruned to eliminate duplicates Z: 12 9.039 1.609 0.589 0.752 0.909 0.818 CB 0.936 12 residues pruned to eliminate duplicates Z: 14 14.037 1.733 0.256 0.909 1.000 1.000 O 1.269 14 residues pruned to eliminate duplicates Z: 7 9.266 1.704 0.885 0.665 0.833 0.500 CB 1.213 7 residues pruned to eliminate duplicates Z: 9 9.609 1.738 0.351 0.871 1.000 1.000 CB 1.056 8 residues pruned to eliminate duplicates Z: 13 4.555 1.708 0.399 0.301 0.667 0.500 CB 1.031 Z: 7 2.966 1.696 0.758 0.250 0.500 0.333 CB 1.084 Z: 6 5.557 1.829 0.283 0.494 0.800 0.400 CB 1.332 Z: 13 11.355 1.804 0.503 0.797 0.917 0.667 CB 1.017 12 residues pruned to eliminate duplicates Z: 10 17.723 1.841 0.801 0.847 1.000 0.556 CB 1.323 10 residues pruned to eliminate duplicates Z: 9 8.966 1.582 0.612 0.573 1.000 0.500 CB 1.159 8 residues pruned to eliminate duplicates Z: 7 9.262 1.831 0.922 0.872 1.000 0.500 CB 0.783 8 residues pruned to eliminate duplicates Z: 6 3.303 1.586 0.577 0.338 0.600 0.200 N 1.175 Z: 8 2.646 1.599 0.516 0.574 0.571 0.429 CB 0.672 Z: 7 2.992 1.445 0.280 0.516 0.833 0.333 CB 0.780 Z: 6 6.651 1.833 0.389 0.815 1.000 0.800 CB 0.889 Z: 12 6.513 1.697 0.215 0.463 0.818 0.636 CB 1.209 Z: 19 18.326 1.707 0.492 0.874 1.000 0.722 CB 1.235 19 residues pruned to eliminate duplicates Z: 12 6.133 1.670 0.598 0.477 0.727 0.545 CB 0.974 Z: 13 14.002 1.700 0.577 0.824 1.000 0.583 CB 1.139 10 residues pruned to eliminate duplicates Z: 22 10.706 1.728 0.555 0.373 0.952 0.381 CB 1.045 6 residues pruned to eliminate duplicates Z: 14 6.696 1.506 0.640 0.400 0.769 0.538 CB 1.085 Z: 7 9.759 1.773 0.720 0.804 1.000 0.667 CB 1.002 9 residues pruned to eliminate duplicates Z: 7 7.199 1.807 0.104 0.761 1.000 0.833 CB 1.168 7 residues pruned to eliminate duplicates Z: 12 15.456 1.734 0.522 0.865 1.000 0.545 CB 1.294 12 residues pruned to eliminate duplicates Z: 10 10.179 1.910 0.440 0.504 0.889 0.556 CB 1.382 11 residues pruned to eliminate duplicates Z: 12 9.706 1.621 0.433 0.858 0.909 0.727 CB 1.020 12 residues pruned to eliminate duplicates Z: 10 5.983 1.760 0.511 0.805 0.889 0.889 CB 0.647 Z: 28 9.791 1.688 0.526 0.350 0.778 0.556 CB 1.107 28 residues pruned to eliminate duplicates Z: 6 5.384 1.720 0.690 0.860 1.000 0.800 CB 0.609 Z: 15 26.267 2.091 0.700 0.839 0.929 0.857 CB 1.589 15 residues pruned to eliminate duplicates Z: 11 11.045 1.623 0.535 0.827 0.900 0.600 CA 1.174 11 residues pruned to eliminate duplicates Z: 13 12.141 1.565 0.334 0.805 1.000 0.667 O 1.286 12 residues pruned to eliminate duplicates Z: 6 4.281 1.667 0.189 0.614 0.800 0.600 CB 1.084 8 residues pruned to eliminate duplicates Z: 7 5.082 1.391 0.359 0.544 0.833 0.667 O 1.262 6 residues pruned to eliminate duplicates Z: 18 7.888 1.593 0.047 0.527 0.941 0.706 CB 1.187 Z: 10 3.164 1.615 0.654 0.202 0.556 0.333 CB 1.013 Z: 6 3.748 1.523 1.060 0.296 0.800 0.400 N 0.838 Z: 15 10.224 1.771 0.222 0.784 0.929 0.643 CB 1.059 15 residues pruned to eliminate duplicates Z: 8 4.145 1.621 0.097 0.616 0.714 0.571 CB 1.106 8 residues pruned to eliminate duplicates Z: 7 2.098 1.462 0.193 0.783 0.833 0.500 CB 0.459 Z: 7 6.971 1.698 0.164 0.655 1.000 0.667 O 1.247 Z: 9 10.876 1.822 0.610 0.817 0.875 0.625 CB 1.138 9 residues pruned to eliminate duplicates Z: 9 7.363 1.660 0.751 0.499 0.750 0.625 CB 1.195 Z: 10 7.905 1.619 0.238 0.564 1.000 0.444 CA 1.235 8 residues pruned to eliminate duplicates Z: 13 12.488 1.684 0.975 0.895 1.000 0.917 CB 0.777 13 residues pruned to eliminate duplicates Z: 13 13.679 1.639 0.366 0.861 0.917 0.750 CB 1.414 13 residues pruned to eliminate duplicates Z: 9 6.428 1.673 0.448 0.734 0.750 0.375 CB 1.014 Z: 13 12.900 1.734 0.723 0.882 0.833 0.583 CB 1.082 13 residues pruned to eliminate duplicates Z: 8 9.821 1.825 0.986 0.689 0.714 0.429 CB 1.205 Z: 39 21.342 1.899 0.573 0.568 0.947 0.526 CB 1.145 41 residues pruned to eliminate duplicates Z: 9 15.874 1.929 0.841 0.874 1.000 0.750 CB 1.150 9 residues pruned to eliminate duplicates Z: 10 4.730 1.657 0.548 0.875 1.000 0.889 CB 0.447 6 residues pruned to eliminate duplicates Z: 7 5.688 1.708 0.537 0.522 0.833 0.667 N 1.038 Z: 8 4.566 1.658 0.379 0.321 0.857 0.714 N 1.072 Z: 10 4.735 1.343 0.726 0.238 0.889 0.556 N 1.037 Z: 22 28.499 1.987 1.110 0.665 0.952 0.619 CB 1.337 21 residues pruned to eliminate duplicates 6 1.919 1.607 0.342 0.338 0.600 0.600 CB 0.791 ? Z: 9 8.954 1.625 0.692 0.877 1.000 0.625 CB 0.836 Z: 12 15.301 1.895 0.436 0.871 1.000 0.909 CB 1.236 12 residues pruned to eliminate duplicates Z: 13 7.845 1.846 0.239 0.387 0.917 0.750 CB 1.218 15 residues pruned to eliminate duplicates 6 1.557 1.255 0.307 0.577 0.600 0.600 CB 0.657 ? Z: 21 20.349 1.733 1.129 0.562 0.900 0.600 N 1.290 21 residues pruned to eliminate duplicates Z: 7 3.050 1.494 0.317 0.478 0.667 0.667 CB 0.971 Z: 20 7.651 1.670 0.475 0.282 0.842 0.632 CB 1.083 20 residues pruned to eliminate duplicates Z: 12 9.561 1.688 0.531 0.908 1.000 0.909 CB 0.792 12 residues pruned to eliminate duplicates Z: 12 4.521 1.459 0.176 0.659 0.818 0.455 CB 0.838 15 residues pruned to eliminate duplicates Z: 7 7.549 1.773 0.844 0.869 1.000 1.000 CB 0.688 Z: 18 11.660 1.741 0.558 0.515 0.941 0.647 CB 1.091 18 residues pruned to eliminate duplicates Z: 7 3.133 1.190 0.348 0.690 0.833 0.333 CB 0.804 7 residues pruned to eliminate duplicates Z: 10 7.227 1.795 0.607 0.802 1.000 0.889 CB 0.641 8 residues pruned to eliminate duplicates Z: 11 11.527 1.874 0.731 0.918 1.000 0.700 CB 0.792 12 residues pruned to eliminate duplicates Z: 9 10.935 1.847 0.632 0.866 1.000 0.750 CB 0.939 9 residues pruned to eliminate duplicates Z: 23 18.811 1.865 0.700 0.643 0.909 0.545 CB 1.217 23 residues pruned to eliminate duplicates Z: 6 9.498 1.658 0.346 0.820 1.000 0.800 O 1.442 9 residues pruned to eliminate duplicates Z: 8 4.969 1.627 0.337 0.375 0.857 0.429 O 1.152 7 residues pruned to eliminate duplicates Z: 11 6.791 1.541 0.250 0.497 0.900 0.500 N 1.242 12 residues pruned to eliminate duplicates Z: 8 6.152 1.616 0.626 0.292 1.000 0.571 CB 1.117 Z: 14 10.245 1.653 0.485 0.722 0.846 0.538 CB 1.120 14 residues pruned to eliminate duplicates 6 1.593 1.469 0.093 0.466 0.800 0.800 CB 0.574 ? Z: 13 10.357 1.565 0.601 0.747 0.833 0.583 CB 1.149 Z: 6 3.797 1.553 0.279 0.755 1.000 0.200 O 0.681 Z: 6 7.557 1.949 1.234 0.857 1.000 0.800 CB 0.572 6 residues pruned to eliminate duplicates Z: 11 6.565 1.433 0.675 0.481 0.800 0.500 N 1.102 11 residues pruned to eliminate duplicates Z: 6 9.381 1.668 0.505 0.845 1.000 1.000 CB 1.243 Z: 10 5.684 1.522 0.386 0.355 0.889 0.556 CB 1.181 7 residues pruned to eliminate duplicates Z: 6 3.973 1.183 0.848 0.518 0.800 0.600 N 0.997 Z: 10 10.102 1.817 0.352 0.867 1.000 0.778 CB 1.002 10 residues pruned to eliminate duplicates Z: 6 6.069 1.607 0.738 0.785 0.800 0.400 CB 0.945 6 residues pruned to eliminate duplicates Z: 14 14.994 1.672 0.777 0.884 1.000 0.538 CB 1.011 8 residues pruned to eliminate duplicates Z: 20 26.789 1.716 1.157 0.871 1.000 0.632 CB 1.211 20 residues pruned to eliminate duplicates Z: 7 2.069 1.159 0.233 0.517 0.667 0.333 CB 0.872 Z: 10 12.064 1.717 0.658 0.886 1.000 0.889 CB 1.019 15 residues pruned to eliminate duplicates Z: 11 6.608 1.590 0.663 0.502 0.700 0.600 CB 1.126 Z: 12 4.965 1.685 0.203 0.400 0.727 0.545 CB 1.128 12 residues pruned to eliminate duplicates Z: 9 6.376 1.709 0.588 0.752 0.875 0.625 CB 0.758 9 residues pruned to eliminate duplicates Z: 9 3.852 1.564 0.849 0.895 1.000 0.750 CB 0.338 9 residues pruned to eliminate duplicates Z: 6 3.568 1.704 -0.262 0.847 0.800 0.800 O 1.178 Z: 9 5.696 1.685 0.759 0.375 0.750 0.375 N 1.035 Z: 8 5.473 1.572 0.300 0.401 0.857 0.571 CB 1.311 4 residues pruned to eliminate duplicates Z: 7 3.430 1.497 0.387 0.639 0.833 0.667 CB 0.710 Z: 9 10.284 1.517 0.532 0.866 0.875 0.875 CB 1.309 10 residues pruned to eliminate duplicates Z: 11 9.708 1.567 0.449 0.929 1.000 0.900 N 0.946 Z: 9 7.063 1.495 0.835 0.676 1.000 0.500 CB 0.774 9 residues pruned to eliminate duplicates Z: 9 8.429 1.641 0.647 0.847 0.750 0.375 N 1.091 9 residues pruned to eliminate duplicates Z: 7 4.418 1.378 0.550 0.518 0.833 0.833 N 0.995 7 residues pruned to eliminate duplicates Z: 8 3.684 1.575 0.368 0.894 1.000 0.857 CB 0.464 8 residues pruned to eliminate duplicates Z: 9 5.932 1.604 0.419 0.741 0.750 0.500 CB 0.990 9 residues pruned to eliminate duplicates Z: 9 2.828 1.451 0.557 0.188 0.875 0.625 CB 0.735 Z: 10 10.587 1.680 0.321 0.874 0.889 0.889 O 1.303 6 residues pruned to eliminate duplicates Z: 7 5.023 1.593 0.654 0.406 0.833 0.333 CB 1.031 Z: 8 6.509 1.511 0.455 0.809 1.000 1.000 CB 0.855 8 residues pruned to eliminate duplicates Z: 7 7.640 1.731 0.641 0.526 1.000 0.833 CB 1.069 7 residues pruned to eliminate duplicates Z: 13 18.182 1.724 0.908 0.917 1.000 0.917 CB 1.126 13 residues pruned to eliminate duplicates Z: 6 4.031 1.401 0.762 0.295 0.800 0.600 N 1.149 Z: 7 3.596 1.304 0.087 0.585 0.833 0.333 CB 1.145 Z: 7 7.742 1.801 0.168 0.732 1.000 0.667 CB 1.219 7 residues pruned to eliminate duplicates Z: 6 2.747 1.515 -0.145 0.419 0.800 0.200 CB 1.290 6 residues pruned to eliminate duplicates Z: 8 3.362 1.512 0.806 0.345 0.714 0.429 N 0.771 Z: 6 3.772 1.755 0.119 0.393 0.800 0.400 CB 1.202 Z: 7 9.925 1.764 0.345 0.643 1.000 0.500 CB 1.494 Z: 23 14.344 1.617 0.622 0.557 0.818 0.591 CB 1.348 22 residues pruned to eliminate duplicates Z: 7 5.064 1.516 0.647 0.711 1.000 0.667 CB 0.684 5 residues pruned to eliminate duplicates Z: 6 3.268 1.487 -0.337 0.799 1.000 0.800 O 1.142 Z: 9 10.923 1.587 0.843 0.884 1.000 0.875 CB 0.954 11 residues pruned to eliminate duplicates Z: 7 4.840 1.580 0.543 0.672 1.000 0.667 CB 0.692 Z: 7 4.437 1.289 0.483 0.817 0.833 0.500 CB 0.864 Z: 8 5.773 1.636 0.241 0.233 1.000 0.429 CB 1.467 Z: 7 3.076 1.572 0.666 0.440 0.667 0.500 CB 0.765 Z: 6 2.908 1.049 0.490 0.469 1.000 0.600 C 0.858 Z: 7 5.425 1.356 0.772 0.712 0.833 0.667 CB 0.913 7 1.478 1.164 0.301 0.277 0.667 0.500 O 0.770 ? Z: 6 4.189 1.560 0.541 0.815 1.000 0.800 CB 0.593 Z: 11 9.845 1.728 0.826 0.483 1.000 0.700 CB 1.004 11 residues pruned to eliminate duplicates Z: 11 4.880 1.574 0.649 0.452 0.800 0.600 CB 0.781 Z: 9 3.783 1.456 0.232 0.653 0.750 0.500 N 0.862 9 residues pruned to eliminate duplicates Z: 10 7.644 1.618 0.971 0.822 0.889 0.556 CB 0.680 7 residues pruned to eliminate duplicates Z: 6 4.630 1.532 0.674 0.471 0.800 0.600 C 1.039 Z: 9 5.163 1.424 0.384 0.763 0.875 0.625 CB 0.838 9 residues pruned to eliminate duplicates Z: 9 7.022 1.598 0.423 0.685 0.750 0.500 O 1.228 9 residues pruned to eliminate duplicates Z: 13 9.090 1.492 0.529 0.796 0.833 0.667 CB 1.065 13 residues pruned to eliminate duplicates Z: 7 3.376 1.518 0.206 0.566 0.667 0.333 CB 1.059 7 residues pruned to eliminate duplicates Z: 14 14.307 1.643 0.753 0.716 0.846 0.615 CB 1.340 11 residues pruned to eliminate duplicates Z: 10 15.447 1.891 0.748 0.849 1.000 0.778 CB 1.155 10 residues pruned to eliminate duplicates Z: 8 6.510 1.515 0.415 0.573 1.000 0.714 CB 1.070 Z: 7 2.060 1.485 1.020 0.821 0.833 0.667 CB 0.255 Z: 8 2.601 1.570 0.371 0.404 0.857 0.429 CB 0.589 Z: 12 5.391 1.458 0.353 0.437 1.000 0.636 N 0.879 Z: 8 2.919 1.433 0.507 0.241 0.571 0.286 O 1.206 Z: 6 2.829 1.335 0.278 0.365 0.800 0.400 CB 1.072 6 1.938 1.341 0.389 0.669 0.800 0.600 CB 0.497 ? Z: 7 3.567 1.611 0.405 0.419 0.833 0.667 CB 0.840 Z: 9 3.645 1.386 0.505 0.430 0.875 0.625 CB 0.759 Z: 6 3.140 1.478 0.270 0.427 0.800 0.600 CB 1.008 Z: 6 5.716 1.348 0.433 0.761 1.000 0.800 N 1.050 Z: 6 5.888 1.762 0.791 0.875 1.000 1.000 CB 0.607 6 residues pruned to eliminate duplicates Z: 7 3.848 1.331 0.491 0.474 0.833 0.500 CB 0.975 Z: 9 9.905 1.897 0.476 0.513 0.875 0.625 CB 1.412 9 residues pruned to eliminate duplicates Z: 15 14.790 1.862 0.657 0.722 0.857 0.643 CB 1.223 15 residues pruned to eliminate duplicates Z: 7 2.898 1.598 0.041 0.360 0.667 0.500 CB 1.241 Z: 6 4.282 1.256 0.298 0.863 1.000 0.800 CB 0.862 Z: 17 5.492 1.614 0.389 0.274 0.750 0.250 CB 1.056 15 residues pruned to eliminate duplicates Z: 8 7.711 1.575 0.751 0.465 1.000 0.714 N 1.096 5 residues pruned to eliminate duplicates Z: 6 3.100 1.460 0.347 0.435 0.800 0.200 CB 0.942 Z: 20 14.935 1.710 0.736 0.619 0.842 0.421 CB 1.225 21 residues pruned to eliminate duplicates Z: 9 6.865 1.582 0.481 0.839 0.875 0.625 CB 0.884 10 residues pruned to eliminate duplicates Z: 8 3.495 1.552 0.125 0.429 0.714 0.571 C 1.140 Z: 7 3.552 1.470 0.728 0.377 1.000 0.333 N 0.651 Z: 8 6.436 1.717 0.352 0.676 1.000 0.857 CB 0.891 Z: 7 4.166 1.378 0.225 0.495 1.000 0.667 O 1.014 Z: 7 2.909 1.328 0.348 0.373 1.000 0.667 CB 0.760 6 1.383 1.349 0.537 0.617 0.800 0.600 CB 0.334 ? Z: 8 3.609 1.529 0.831 0.402 0.714 0.571 CB 0.757 Z: 14 14.520 1.660 1.023 0.826 0.923 0.769 CB 0.979 14 residues pruned to eliminate duplicates Z: 10 9.627 1.835 0.390 0.888 0.889 0.667 CB 1.020 10 residues pruned to eliminate duplicates Z: 10 6.508 1.547 0.731 0.467 0.889 0.444 CB 0.942 10 residues pruned to eliminate duplicates Z: 9 5.118 1.445 0.104 0.729 1.000 0.625 CB 0.923 Z: 6 3.474 1.300 0.428 0.539 1.000 0.600 CB 0.805 Z: 8 6.486 1.649 0.414 0.833 1.000 0.714 CB 0.789 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 6.543 1.569 0.644 0.434 1.000 0.800 CA 1.215 6 residues pruned to eliminate duplicates Z: 21 10.306 1.744 0.510 0.301 0.900 0.550 CB 1.214 21 residues pruned to eliminate duplicates Z: 31 16.670 1.831 0.784 0.453 0.833 0.633 CB 1.174 31 residues pruned to eliminate duplicates Z: 14 7.676 1.608 0.729 0.301 0.923 0.615 CB 1.036 14 residues pruned to eliminate duplicates Z: 19 7.666 1.596 0.530 0.273 0.889 0.667 CB 1.078 19 residues pruned to eliminate duplicates Z: 30 12.248 1.606 0.659 0.333 0.828 0.448 CB 1.238 29 residues pruned to eliminate duplicates Z: 6 5.495 1.808 0.669 0.540 0.800 0.400 CB 0.978 6 residues pruned to eliminate duplicates Z: 12 11.000 1.754 0.647 0.400 1.000 0.545 CB 1.276 12 residues pruned to eliminate duplicates Z: 25 9.353 1.602 0.658 0.265 0.792 0.542 CB 1.187 25 residues pruned to eliminate duplicates Z: 18 12.360 1.763 0.776 0.314 1.000 0.647 CB 1.176 18 residues pruned to eliminate duplicates Z: 39 17.284 1.867 0.567 0.489 0.895 0.658 CB 1.083 55 residues pruned to eliminate duplicates Z: 6 6.360 1.432 0.888 0.437 1.000 1.000 CA 1.123 8 residues pruned to eliminate duplicates Z: 6 4.704 1.362 0.644 0.779 1.000 0.400 CB 0.734 Z: 18 11.679 1.654 0.455 0.727 0.941 0.765 CB 1.019 24 residues pruned to eliminate duplicates Z: 12 9.463 1.675 0.354 0.746 1.000 0.909 CB 1.009 12 residues pruned to eliminate duplicates Z: 6 2.745 1.769 0.774 0.461 0.400 0.200 CB 1.017 6 residues pruned to eliminate duplicates Z: 20 8.790 1.596 0.490 0.462 0.895 0.421 CB 0.985 14 residues pruned to eliminate duplicates Z: 10 11.152 1.772 0.657 0.833 0.889 0.556 CB 1.068 10 residues pruned to eliminate duplicates Z: 10 8.523 1.638 0.845 0.591 0.889 0.111 CB 0.970 10 residues pruned to eliminate duplicates Z: 19 14.419 1.832 0.573 0.716 0.833 0.667 CB 1.164 25 residues pruned to eliminate duplicates Z: 10 14.360 1.828 0.729 0.917 0.889 0.556 CB 1.203 10 residues pruned to eliminate duplicates Z: 30 10.466 1.748 0.362 0.466 0.724 0.517 CB 1.166 30 residues pruned to eliminate duplicates Z: 12 9.766 1.739 0.583 0.738 0.818 0.545 CB 1.056 12 residues pruned to eliminate duplicates Z: 14 10.088 1.846 0.355 0.499 0.846 0.615 CB 1.322 14 residues pruned to eliminate duplicates Z: 15 9.200 1.842 0.309 0.512 0.929 0.714 CB 1.085 15 residues pruned to eliminate duplicates Z: 18 9.343 1.727 0.485 0.491 0.941 0.706 CB 0.947 18 residues pruned to eliminate duplicates Z: 11 8.734 1.869 0.619 0.691 0.700 0.600 CB 1.095 11 residues pruned to eliminate duplicates Z: 17 10.873 1.738 0.662 0.684 0.812 0.750 CB 0.979 17 residues pruned to eliminate duplicates Z: 14 14.642 1.804 0.643 0.611 0.846 0.692 CB 1.456 14 residues pruned to eliminate duplicates Z: 23 13.997 1.822 0.745 0.617 0.818 0.636 CB 1.027 19 residues pruned to eliminate duplicates Z: 12 13.656 1.702 0.836 0.642 0.818 0.455 N 1.410 16 residues pruned to eliminate duplicates Z: 9 13.483 1.835 0.855 0.847 0.875 0.500 CB 1.188 9 residues pruned to eliminate duplicates Z: 19 11.664 1.753 0.574 0.580 0.833 0.667 CB 1.107 16 residues pruned to eliminate duplicates Z: 13 14.796 1.745 0.920 0.667 0.917 0.583 CB 1.192 13 residues pruned to eliminate duplicates Z: 19 14.460 1.813 0.619 0.597 1.000 0.833 CB 1.059 20 residues pruned to eliminate duplicates Z: 6 3.438 1.356 0.429 0.430 1.000 0.400 N 0.852 5 residues pruned to eliminate duplicates Z: 6 2.597 1.377 0.903 0.276 0.800 0.400 CB 0.713 5 residues pruned to eliminate duplicates Z: 7 5.199 1.558 0.734 0.366 0.833 0.167 N 1.089 7 residues pruned to eliminate duplicates Z: 16 7.750 1.782 0.440 0.306 0.867 0.533 CB 1.117 24 residues pruned to eliminate duplicates Z: 8 4.681 1.731 0.443 0.501 0.714 0.429 CB 0.990 8 residues pruned to eliminate duplicates Z: 13 6.817 1.796 0.464 0.266 0.750 0.250 CB 1.304 13 residues pruned to eliminate duplicates Z: 18 6.647 1.735 0.403 0.266 0.765 0.412 CB 1.130 18 residues pruned to eliminate duplicates Z: 17 7.284 1.827 0.520 0.248 0.750 0.500 CB 1.169 19 residues pruned to eliminate duplicates Z: 6 4.100 1.770 0.502 0.266 0.800 0.400 CB 1.125 6 residues pruned to eliminate duplicates Z: 10 7.092 1.840 0.380 0.345 0.889 0.667 CB 1.239 10 residues pruned to eliminate duplicates Z: 18 8.203 1.772 0.342 0.316 0.824 0.471 CB 1.245 18 residues pruned to eliminate duplicates Z: 15 6.610 1.798 0.287 0.340 0.857 0.500 CB 1.060 15 residues pruned to eliminate duplicates Z: 15 7.329 1.803 0.354 0.276 0.786 0.571 CB 1.316 15 residues pruned to eliminate duplicates Z: 17 7.826 1.756 0.528 0.332 0.812 0.688 CB 1.078 17 residues pruned to eliminate duplicates Z: 15 7.246 1.726 0.265 0.430 0.929 0.571 CB 1.027 15 residues pruned to eliminate duplicates Z: 7 6.583 1.497 0.254 0.725 1.000 0.667 O 1.169 7 residues pruned to eliminate duplicates Z: 13 6.186 1.630 0.105 0.308 1.000 0.750 CB 1.227 13 residues pruned to eliminate duplicates Z: 19 8.816 1.644 0.170 0.506 0.889 0.500 CB 1.208 19 residues pruned to eliminate duplicates Z: 11 5.860 1.632 0.020 0.351 1.000 0.500 CB 1.307 11 residues pruned to eliminate duplicates Z: 17 7.946 1.656 0.048 0.566 0.938 0.812 CB 1.145 17 residues pruned to eliminate duplicates Z: 16 6.961 1.619 0.470 0.315 0.867 0.667 CB 1.068 16 residues pruned to eliminate duplicates Z: 13 9.962 1.693 0.496 0.378 1.000 1.000 CB 1.294 13 residues pruned to eliminate duplicates Z: 26 12.278 1.627 0.335 0.515 0.920 0.680 CB 1.210 25 residues pruned to eliminate duplicates Z: 9 5.522 1.552 0.090 0.748 1.000 0.875 CB 0.924 9 residues pruned to eliminate duplicates Z: 26 11.603 1.670 0.426 0.476 0.840 0.680 CB 1.188 26 residues pruned to eliminate duplicates Z: 9 4.335 1.316 0.514 0.531 1.000 0.750 CB 0.746 9 residues pruned to eliminate duplicates Z: 16 7.629 1.639 0.527 0.463 0.933 0.867 CB 0.875 16 residues pruned to eliminate duplicates Z: 11 6.609 1.690 0.144 0.583 0.900 0.800 CB 1.110 11 residues pruned to eliminate duplicates Z: 20 9.090 1.618 0.349 0.481 0.947 0.632 CB 1.029 20 residues pruned to eliminate duplicates Z: 33 15.658 1.613 0.588 0.504 0.906 0.656 CB 1.187 39 residues pruned to eliminate duplicates Z: 9 6.125 1.550 0.204 0.825 1.000 1.000 CB 0.876 Z: 7 3.994 1.344 0.332 0.703 0.833 0.500 CB 0.908 16 residues pruned to eliminate duplicates Z: 18 11.488 1.625 0.310 0.585 1.000 0.706 CB 1.206 22 residues pruned to eliminate duplicates Z: 7 3.882 1.473 0.461 0.477 0.833 0.500 CB 0.905 Z: 12 10.743 1.628 0.446 0.882 1.000 0.909 CB 0.995 11 residues pruned to eliminate duplicates Z: 10 7.992 1.567 0.363 0.873 0.889 0.889 CB 1.022 10 residues pruned to eliminate duplicates Z: 8 14.123 1.569 0.853 0.906 1.000 1.000 O 1.306 10 residues pruned to eliminate duplicates Z: 10 10.292 1.548 0.565 0.807 1.000 0.889 CB 1.084 10 residues pruned to eliminate duplicates Z: 8 6.200 1.484 0.803 0.391 0.857 0.429 CB 1.146 8 residues pruned to eliminate duplicates Z: 11 8.383 1.556 0.516 0.537 0.900 0.500 CB 1.204 11 residues pruned to eliminate duplicates Z: 11 10.476 1.486 0.907 0.662 1.000 0.600 N 1.006 8 residues pruned to eliminate duplicates Z: 9 11.001 1.550 1.196 0.795 1.000 0.750 CB 0.882 10 residues pruned to eliminate duplicates Z: 10 10.914 1.505 0.686 0.852 1.000 0.889 CB 1.061 9 residues pruned to eliminate duplicates Z: 11 12.532 1.515 0.750 0.887 1.000 1.000 CB 1.078 11 residues pruned to eliminate duplicates Z: 11 12.468 1.504 0.748 0.786 1.000 0.700 CB 1.166 11 residues pruned to eliminate duplicates Z: 11 8.805 1.740 0.461 0.576 0.900 0.500 CB 1.131 10 residues pruned to eliminate duplicates Z: 9 8.984 1.660 0.632 0.734 0.875 0.625 CB 1.086 9 residues pruned to eliminate duplicates Z: 18 10.489 1.942 0.478 0.439 0.765 0.412 CB 1.234 18 residues pruned to eliminate duplicates Z: 15 13.011 1.873 0.591 0.438 0.929 0.429 CB 1.340 15 residues pruned to eliminate duplicates Z: 17 13.629 1.894 0.580 0.569 0.938 0.438 CB 1.137 17 residues pruned to eliminate duplicates Z: 16 11.420 1.761 0.724 0.512 0.933 0.667 CB 1.028 16 residues pruned to eliminate duplicates Z: 17 13.726 1.830 0.453 0.626 0.938 0.562 CB 1.223 18 residues pruned to eliminate duplicates Z: 9 7.319 1.736 0.342 0.674 0.875 0.500 CB 1.081 9 residues pruned to eliminate duplicates Z: 17 13.408 1.888 0.692 0.566 0.938 0.625 CB 1.050 17 residues pruned to eliminate duplicates Z: 16 15.699 1.880 0.837 0.519 1.000 0.533 CB 1.152 16 residues pruned to eliminate duplicates Z: 16 12.099 1.895 0.554 0.552 0.933 0.600 CB 1.080 16 residues pruned to eliminate duplicates Z: 13 8.460 1.928 0.651 0.351 0.833 0.417 CB 1.082 13 residues pruned to eliminate duplicates Z: 13 7.270 1.866 0.483 0.420 0.833 0.333 CB 0.989 13 residues pruned to eliminate duplicates Z: 27 14.266 1.888 0.481 0.512 0.885 0.538 CB 1.117 27 residues pruned to eliminate duplicates Z: 30 17.237 1.884 0.444 0.609 0.897 0.621 CB 1.183 30 residues pruned to eliminate duplicates Z: 9 6.590 1.928 0.439 0.301 1.000 0.625 CB 1.049 9 residues pruned to eliminate duplicates Z: 26 16.838 1.945 0.528 0.636 1.000 0.720 CB 0.997 26 residues pruned to eliminate duplicates Z: 13 9.521 1.927 0.492 0.412 1.000 0.667 CB 1.048 13 residues pruned to eliminate duplicates Z: 13 8.361 1.955 0.303 0.366 1.000 0.750 CB 1.094 13 residues pruned to eliminate duplicates Z: 30 15.829 1.941 0.433 0.607 0.931 0.586 CB 1.025 30 residues pruned to eliminate duplicates Z: 22 8.753 1.720 0.525 0.417 0.810 0.333 CB 0.981 22 residues pruned to eliminate duplicates Z: 22 19.407 1.922 0.576 0.653 0.905 0.667 CB 1.340 22 residues pruned to eliminate duplicates Z: 17 13.913 1.920 0.663 0.690 0.812 0.562 CB 1.127 17 residues pruned to eliminate duplicates Z: 33 21.552 1.975 0.523 0.530 0.969 0.469 CB 1.269 33 residues pruned to eliminate duplicates Z: 34 19.167 1.960 0.460 0.528 0.879 0.576 CB 1.291 34 residues pruned to eliminate duplicates Z: 43 23.186 1.910 0.622 0.590 0.881 0.667 CB 1.203 43 residues pruned to eliminate duplicates Z: 36 20.417 1.894 0.603 0.540 0.943 0.600 CB 1.160 36 residues pruned to eliminate duplicates Z: 20 12.658 1.920 0.406 0.571 0.842 0.579 CB 1.193 20 residues pruned to eliminate duplicates Z: 22 20.183 1.961 0.598 0.691 0.905 0.810 CB 1.305 22 residues pruned to eliminate duplicates Z: 22 24.538 1.958 0.644 0.680 1.000 0.619 CB 1.409 22 residues pruned to eliminate duplicates Z: 34 23.065 1.985 0.600 0.547 0.939 0.697 CB 1.286 34 residues pruned to eliminate duplicates Z: 24 21.619 1.930 0.597 0.597 1.000 0.652 CB 1.333 24 residues pruned to eliminate duplicates Z: 23 20.948 1.953 0.701 0.625 0.909 0.545 CB 1.315 23 residues pruned to eliminate duplicates Z: 24 23.063 1.944 0.694 0.665 0.957 0.609 CB 1.311 24 residues pruned to eliminate duplicates Z: 21 23.988 2.004 0.707 0.712 0.950 0.700 CB 1.362 21 residues pruned to eliminate duplicates Z: 35 22.751 1.956 0.665 0.558 0.882 0.647 CB 1.284 35 residues pruned to eliminate duplicates Z: 26 20.471 1.984 0.520 0.604 0.960 0.680 CB 1.281 26 residues pruned to eliminate duplicates Z: 13 12.266 1.785 1.058 0.352 0.750 0.333 CB 1.508 13 residues pruned to eliminate duplicates Z: 6 5.967 1.901 0.119 0.477 1.000 0.400 CB 1.284 6 residues pruned to eliminate duplicates Z: 11 11.979 1.708 0.571 0.682 0.900 0.600 N 1.327 11 residues pruned to eliminate duplicates Z: 12 8.512 1.483 0.283 0.725 0.909 0.636 O 1.211 11 residues pruned to eliminate duplicates Z: 13 16.362 1.615 0.714 0.847 0.917 0.750 CB 1.381 15 residues pruned to eliminate duplicates Z: 12 13.948 1.651 0.664 0.856 0.909 0.727 CB 1.242 12 residues pruned to eliminate duplicates Z: 11 9.413 1.612 0.336 0.774 0.900 0.800 O 1.205 11 residues pruned to eliminate duplicates Z: 20 10.609 1.727 0.328 0.575 0.895 0.579 CB 1.104 18 residues pruned to eliminate duplicates Z: 10 9.085 1.680 0.368 0.761 0.778 0.556 N 1.344 12 residues pruned to eliminate duplicates Z: 7 2.916 1.260 0.455 0.317 1.000 0.833 CB 0.794 Z: 9 8.683 1.887 0.223 0.624 0.875 0.625 CB 1.352 19 residues pruned to eliminate duplicates Z: 14 12.078 1.541 0.480 0.768 0.923 0.692 O 1.255 12 residues pruned to eliminate duplicates Z: 9 9.411 1.587 0.179 0.856 1.000 0.750 O 1.311 9 residues pruned to eliminate duplicates Z: 18 10.594 1.726 0.177 0.608 0.941 0.647 CB 1.213 18 residues pruned to eliminate duplicates Z: 14 13.346 1.845 0.236 0.622 1.000 0.769 CB 1.447 14 residues pruned to eliminate duplicates Z: 18 15.165 1.782 0.400 0.703 0.941 0.765 CB 1.303 26 residues pruned to eliminate duplicates Z: 12 14.224 1.631 0.399 0.878 1.000 0.818 N 1.364 12 residues pruned to eliminate duplicates Z: 18 15.854 1.764 0.599 0.663 0.941 0.882 CB 1.245 19 residues pruned to eliminate duplicates Z: 12 14.020 1.583 0.751 0.870 0.909 0.545 CB 1.225 12 residues pruned to eliminate duplicates Z: 21 10.458 1.660 0.402 0.572 0.850 0.650 CB 1.103 21 residues pruned to eliminate duplicates Z: 7 5.193 1.513 0.285 0.867 0.833 0.667 N 0.958 5 residues pruned to eliminate duplicates Z: 12 12.534 1.524 0.532 0.861 1.000 0.727 CB 1.189 12 residues pruned to eliminate duplicates Z: 12 10.878 1.648 0.281 0.800 1.000 0.818 CB 1.196 13 residues pruned to eliminate duplicates Z: 12 11.683 1.649 0.464 0.872 1.000 0.909 CB 1.063 12 residues pruned to eliminate duplicates Z: 10 12.423 1.618 0.608 0.862 1.000 0.667 CB 1.168 10 residues pruned to eliminate duplicates Z: 15 9.136 1.552 0.560 0.571 0.857 0.500 CB 1.099 12 residues pruned to eliminate duplicates Z: 10 9.564 1.718 0.442 0.733 0.889 0.444 CB 1.174 10 residues pruned to eliminate duplicates Z: 12 7.909 1.642 0.200 0.695 0.818 0.545 CB 1.239 12 residues pruned to eliminate duplicates Z: 18 8.524 1.674 0.311 0.507 0.765 0.529 CB 1.223 18 residues pruned to eliminate duplicates Z: 12 11.049 1.648 0.387 0.766 1.000 0.636 CB 1.150 12 residues pruned to eliminate duplicates Z: 11 9.534 1.657 0.550 0.756 0.900 0.500 CB 1.038 11 residues pruned to eliminate duplicates Z: 19 10.875 1.682 0.451 0.584 0.889 0.556 CB 1.090 19 residues pruned to eliminate duplicates Z: 17 10.198 1.661 0.452 0.566 0.875 0.562 CB 1.133 17 residues pruned to eliminate duplicates Z: 20 9.663 1.658 0.547 0.608 0.789 0.421 CB 0.988 20 residues pruned to eliminate duplicates Z: 18 13.658 1.668 0.620 0.620 1.000 0.588 CB 1.094 18 residues pruned to eliminate duplicates Z: 19 12.825 1.702 0.525 0.615 0.944 0.500 CB 1.106 19 residues pruned to eliminate duplicates Z: 34 9.852 1.548 0.369 0.479 0.758 0.485 CB 1.091 34 residues pruned to eliminate duplicates Z: 21 10.867 1.701 0.297 0.623 0.900 0.500 CB 1.089 21 residues pruned to eliminate duplicates Z: 21 11.710 1.623 0.410 0.537 0.900 0.500 CB 1.227 21 residues pruned to eliminate duplicates 6 1.662 1.602 0.232 0.221 0.400 0.200 CB 1.306 ? Z: 10 4.636 1.553 0.449 0.486 0.778 0.444 CB 0.895 Z: 8 3.260 1.495 0.316 0.435 0.857 0.429 CB 0.782 7 residues pruned to eliminate duplicates Z: 6 4.974 1.506 0.647 0.606 0.800 0.800 CB 1.014 8 residues pruned to eliminate duplicates Z: 6 6.188 1.675 0.475 0.663 1.000 0.600 CB 0.963 6 residues pruned to eliminate duplicates Z: 12 5.225 1.512 0.789 0.711 0.727 0.364 CB 0.661 9 residues pruned to eliminate duplicates Z: 11 6.643 1.777 0.248 0.653 0.800 0.700 CB 1.026 8 residues pruned to eliminate duplicates Z: 10 7.585 1.755 0.127 0.719 0.889 0.889 CB 1.179 10 residues pruned to eliminate duplicates Z: 11 7.388 1.744 -0.050 0.697 1.000 0.500 CB 1.178 11 residues pruned to eliminate duplicates Z: 13 7.074 1.703 0.160 0.551 0.833 0.667 CB 1.180 11 residues pruned to eliminate duplicates Z: 17 16.410 1.636 0.635 0.850 1.000 0.750 CB 1.136 20 residues pruned to eliminate duplicates Z: 13 13.855 1.719 0.914 0.868 1.000 0.750 CB 0.889 13 residues pruned to eliminate duplicates Z: 15 10.446 1.623 0.600 0.772 0.857 0.500 CB 0.986 15 residues pruned to eliminate duplicates Z: 10 12.616 1.785 0.749 0.867 1.000 0.667 CB 0.986 10 residues pruned to eliminate duplicates Z: 16 9.686 1.732 0.398 0.565 0.867 0.667 CB 1.119 16 residues pruned to eliminate duplicates Z: 11 7.190 1.752 0.789 0.771 0.500 0.300 CB 1.142 11 residues pruned to eliminate duplicates Z: 8 7.678 1.670 0.828 0.596 0.714 0.429 N 1.214 8 residues pruned to eliminate duplicates Z: 8 5.647 1.678 0.777 0.572 0.571 0.429 CB 1.169 8 residues pruned to eliminate duplicates Z: 14 17.018 1.711 0.885 0.740 0.923 0.308 CB 1.278 13 residues pruned to eliminate duplicates Z: 6 9.086 1.634 0.566 0.820 1.000 0.400 CA 1.202 6 residues pruned to eliminate duplicates Z: 12 11.745 1.450 1.070 0.687 0.909 0.545 N 1.093 9 residues pruned to eliminate duplicates Z: 11 10.106 1.531 0.960 0.687 0.800 0.700 N 1.122 11 residues pruned to eliminate duplicates Z: 11 13.109 1.550 1.202 0.716 0.900 0.600 N 1.110 13 residues pruned to eliminate duplicates Z: 8 5.717 1.672 0.571 0.834 0.857 0.429 CB 0.719 8 residues pruned to eliminate duplicates Z: 6 4.166 1.647 0.437 0.497 1.000 0.000 CB 0.790 6 residues pruned to eliminate duplicates Z: 6 2.151 1.596 0.262 0.488 1.000 0.400 CB 0.483 6 residues pruned to eliminate duplicates Z: 10 10.667 1.567 0.930 0.906 1.000 0.444 N 0.836 9 residues pruned to eliminate duplicates Z: 11 8.183 1.541 0.711 0.904 1.000 0.600 N 0.699 11 residues pruned to eliminate duplicates Z: 11 8.921 1.533 0.846 0.911 1.000 0.800 N 0.706 11 residues pruned to eliminate duplicates Z: 9 11.100 1.582 1.143 0.918 1.000 0.375 N 0.817 9 residues pruned to eliminate duplicates Z: 10 9.672 1.627 0.577 0.885 1.000 0.556 N 0.907 10 residues pruned to eliminate duplicates Z: 10 11.094 1.653 0.597 0.903 1.000 0.444 N 0.998 10 residues pruned to eliminate duplicates Z: 12 10.925 1.514 0.368 0.834 0.909 0.818 N 1.311 12 residues pruned to eliminate duplicates Z: 6 9.272 1.536 0.689 0.682 1.000 0.800 N 1.352 6 residues pruned to eliminate duplicates Z: 13 6.301 1.445 0.586 0.558 0.750 0.333 CB 1.001 12 residues pruned to eliminate duplicates Z: 10 16.611 1.637 0.681 0.884 1.000 0.889 CB 1.453 13 residues pruned to eliminate duplicates Z: 8 9.815 1.613 0.598 0.762 0.857 0.571 CB 1.331 8 residues pruned to eliminate duplicates Z: 13 9.327 1.590 0.512 0.598 0.750 0.500 CA 1.360 13 residues pruned to eliminate duplicates Z: 16 12.800 1.565 0.593 0.639 0.867 0.533 CB 1.343 11 residues pruned to eliminate duplicates Z: 11 13.520 1.619 0.587 0.872 1.000 0.700 CB 1.213 11 residues pruned to eliminate duplicates Z: 13 11.158 1.623 0.637 0.656 0.750 0.667 N 1.398 13 residues pruned to eliminate duplicates Z: 10 3.993 1.452 0.246 0.316 0.778 0.222 CB 1.159 10 residues pruned to eliminate duplicates Z: 19 7.563 1.547 0.386 0.476 0.667 0.444 CB 1.278 19 residues pruned to eliminate duplicates Z: 18 6.554 1.635 0.532 0.216 0.882 0.412 CB 1.004 18 residues pruned to eliminate duplicates Z: 12 4.884 1.436 0.505 0.374 0.818 0.182 CB 0.953 9 residues pruned to eliminate duplicates Z: 8 9.264 1.526 0.577 0.834 1.000 0.714 CB 1.091 14 residues pruned to eliminate duplicates Z: 10 6.022 1.303 0.715 0.854 0.889 0.667 CB 0.746 10 residues pruned to eliminate duplicates Z: 7 7.314 1.576 0.356 0.801 1.000 0.833 O 1.074 7 residues pruned to eliminate duplicates Z: 8 9.251 1.569 0.475 0.823 1.000 1.000 CB 1.141 8 residues pruned to eliminate duplicates Z: 8 8.244 1.594 0.258 0.816 1.000 0.714 CB 1.181 8 residues pruned to eliminate duplicates Z: 8 3.439 1.561 0.270 0.403 0.714 0.429 CB 1.018 8 residues pruned to eliminate duplicates Z: 21 15.180 1.605 0.560 0.683 0.950 0.900 CB 1.207 19 residues pruned to eliminate duplicates Z: 8 4.700 1.582 0.290 0.803 0.571 0.429 CB 1.169 7 residues pruned to eliminate duplicates Z: 8 6.569 1.608 0.480 0.775 0.714 0.429 CB 1.145 7 residues pruned to eliminate duplicates Z: 17 10.662 1.526 0.741 0.616 0.812 0.438 CB 1.107 11 residues pruned to eliminate duplicates Z: 11 8.908 1.654 0.390 0.643 1.000 0.800 CB 1.072 14 residues pruned to eliminate duplicates Z: 13 11.359 1.607 0.616 0.704 1.000 0.667 CB 1.049 13 residues pruned to eliminate duplicates Z: 17 9.527 1.659 0.630 0.553 0.688 0.500 CB 1.217 27 residues pruned to eliminate duplicates Z: 6 4.230 1.386 0.264 0.790 1.000 0.800 CB 0.837 6 residues pruned to eliminate duplicates Z: 8 5.340 1.724 0.626 0.533 0.857 0.714 CB 0.813 8 residues pruned to eliminate duplicates Z: 7 5.618 1.792 0.570 0.507 0.833 0.833 CB 0.971 7 residues pruned to eliminate duplicates Z: 13 8.180 1.725 0.657 0.275 0.833 0.500 CB 1.280 12 residues pruned to eliminate duplicates Z: 8 3.456 1.642 0.698 0.808 1.000 0.714 CB 0.358 8 residues pruned to eliminate duplicates Z: 9 5.105 1.706 0.667 0.611 0.875 0.750 CB 0.653 9 residues pruned to eliminate duplicates Z: 13 7.357 1.691 0.467 0.405 1.000 0.750 CB 0.946 13 residues pruned to eliminate duplicates Z: 35 14.312 1.659 0.509 0.531 0.912 0.588 CB 1.042 35 residues pruned to eliminate duplicates Z: 8 6.249 1.544 0.455 0.549 0.857 0.714 N 1.170 8 residues pruned to eliminate duplicates Z: 10 5.593 1.759 0.192 0.249 0.889 0.556 CB 1.336 10 residues pruned to eliminate duplicates Z: 6 3.787 1.554 0.365 0.489 1.000 1.000 CA 0.807 6 residues pruned to eliminate duplicates Z: 9 5.977 1.698 0.210 0.416 0.875 0.625 CB 1.283 9 residues pruned to eliminate duplicates Z: 6 5.410 1.747 0.471 0.589 1.000 0.400 CB 0.864 Z: 15 16.981 1.675 0.830 0.695 1.000 0.714 O 1.239 24 residues pruned to eliminate duplicates Z: 16 10.843 1.720 0.601 0.738 0.867 0.400 CB 0.947 16 residues pruned to eliminate duplicates Z: 16 12.806 1.847 0.550 0.680 0.933 0.800 CB 1.049 16 residues pruned to eliminate duplicates Z: 16 15.895 1.810 0.739 0.663 1.000 0.667 CB 1.120 16 residues pruned to eliminate duplicates Z: 19 14.032 1.778 0.595 0.622 0.889 0.556 CB 1.169 19 residues pruned to eliminate duplicates Z: 18 14.619 1.818 0.669 0.733 1.000 0.588 CB 0.948 18 residues pruned to eliminate duplicates Z: 21 11.343 1.761 0.681 0.578 0.900 0.650 CB 0.883 21 residues pruned to eliminate duplicates Z: 18 15.227 1.814 0.781 0.685 0.941 0.647 CB 1.025 18 residues pruned to eliminate duplicates Z: 18 12.799 1.774 0.805 0.665 0.882 0.588 CB 0.943 18 residues pruned to eliminate duplicates Z: 12 7.507 1.700 1.297 0.853 0.909 0.455 CB 0.472 Z: 13 12.208 1.790 0.937 0.860 0.917 0.833 CB 0.815 25 residues pruned to eliminate duplicates Z: 8 8.974 1.736 0.835 0.805 1.000 0.714 CB 0.816 5 residues pruned to eliminate duplicates Z: 16 13.630 1.750 0.768 0.887 0.933 0.400 CB 0.879 16 residues pruned to eliminate duplicates Z: 15 14.019 1.807 0.812 0.829 1.000 0.714 CB 0.861 15 residues pruned to eliminate duplicates Z: 13 14.250 1.748 0.378 0.692 1.000 0.583 CB 1.432 13 residues pruned to eliminate duplicates Z: 9 11.931 1.853 0.745 0.755 0.750 0.625 N 1.386 9 residues pruned to eliminate duplicates Z: 20 13.705 1.736 0.589 0.523 0.842 0.684 CB 1.323 20 residues pruned to eliminate duplicates Z: 10 8.782 1.742 0.531 0.624 0.778 0.556 CB 1.256 10 residues pruned to eliminate duplicates Z: 14 10.538 1.719 0.721 0.549 0.769 0.615 CB 1.224 14 residues pruned to eliminate duplicates Z: 13 15.028 1.694 0.707 0.799 0.917 0.667 CB 1.260 13 residues pruned to eliminate duplicates Z: 8 5.132 1.511 0.569 0.470 0.714 0.714 CB 1.181 Z: 14 14.867 1.608 0.662 0.854 0.923 0.615 CB 1.235 22 residues pruned to eliminate duplicates Z: 9 6.280 1.510 0.973 0.419 0.750 0.500 CB 1.081 Z: 14 12.753 1.606 0.637 0.799 0.846 0.846 CB 1.225 23 residues pruned to eliminate duplicates Z: 8 9.927 1.644 0.688 0.740 1.000 1.000 CB 1.091 8 residues pruned to eliminate duplicates Z: 6 4.782 1.373 0.616 0.430 1.000 0.400 O 1.037 6 residues pruned to eliminate duplicates Z: 8 5.074 1.645 0.567 0.324 0.714 0.571 CB 1.264 10 residues pruned to eliminate duplicates Z: 18 28.376 1.894 0.837 0.859 1.000 0.824 CB 1.456 18 residues pruned to eliminate duplicates Z: 17 26.694 1.887 0.856 0.785 1.000 1.000 CB 1.483 17 residues pruned to eliminate duplicates Z: 8 10.679 2.072 0.515 0.568 1.000 1.000 CB 1.204 8 residues pruned to eliminate duplicates Z: 9 7.167 2.013 0.435 0.340 0.875 0.750 CB 1.193 9 residues pruned to eliminate duplicates Z: 15 17.340 1.985 0.601 0.641 0.929 0.857 CB 1.376 15 residues pruned to eliminate duplicates Z: 31 21.031 1.839 0.640 0.631 0.900 0.633 CB 1.251 31 residues pruned to eliminate duplicates Z: 20 25.494 1.923 0.810 0.791 1.000 0.737 CB 1.302 20 residues pruned to eliminate duplicates Z: 21 22.324 1.901 0.781 0.753 0.850 0.650 CB 1.385 21 residues pruned to eliminate duplicates Z: 21 28.612 1.889 0.961 0.770 1.000 0.750 CB 1.359 21 residues pruned to eliminate duplicates Z: 20 27.526 1.936 0.803 0.803 1.000 0.737 CB 1.388 20 residues pruned to eliminate duplicates Z: 28 26.272 1.882 0.721 0.649 1.000 0.630 CB 1.359 28 residues pruned to eliminate duplicates Z: 21 26.486 1.850 0.898 0.774 1.000 0.650 CB 1.324 21 residues pruned to eliminate duplicates Z: 25 22.767 1.844 0.832 0.636 0.917 0.625 CB 1.321 25 residues pruned to eliminate duplicates Z: 18 12.753 1.705 0.921 0.659 0.706 0.353 CB 1.154 18 residues pruned to eliminate duplicates Z: 44 36.954 1.960 0.898 0.684 0.953 0.605 CB 1.341 44 residues pruned to eliminate duplicates Z: 30 28.650 1.944 0.917 0.658 0.966 0.586 CB 1.277 29 residues pruned to eliminate duplicates Z: 18 28.218 1.833 1.147 0.904 0.941 0.353 CB 1.316 18 residues pruned to eliminate duplicates Z: 43 39.075 1.962 0.916 0.690 0.952 0.595 CB 1.415 41 residues pruned to eliminate duplicates Z: 24 18.635 1.684 0.674 0.758 0.913 0.652 CB 1.200 24 residues pruned to eliminate duplicates Z: 38 31.840 1.866 1.023 0.671 0.892 0.514 CB 1.328 38 residues pruned to eliminate duplicates Z: 44 33.748 1.928 0.923 0.674 0.907 0.581 CB 1.303 44 residues pruned to eliminate duplicates Z: 45 34.596 1.926 0.861 0.670 0.932 0.659 CB 1.335 45 residues pruned to eliminate duplicates Z: 39 34.896 1.971 0.889 0.661 0.947 0.711 CB 1.382 40 residues pruned to eliminate duplicates Z: 9 8.856 1.386 0.809 0.585 1.000 0.625 O 1.151 9 residues pruned to eliminate duplicates Z: 38 38.126 1.963 0.976 0.693 1.000 0.568 CB 1.354 39 residues pruned to eliminate duplicates Z: 17 28.149 1.896 0.977 0.781 1.000 0.812 CB 1.466 17 residues pruned to eliminate duplicates Z: 42 35.456 1.984 1.007 0.646 0.878 0.659 CB 1.382 42 residues pruned to eliminate duplicates Z: 42 36.295 1.967 0.962 0.683 0.951 0.659 CB 1.305 42 residues pruned to eliminate duplicates Z: 26 24.263 1.875 1.002 0.620 0.920 0.600 CB 1.254 26 residues pruned to eliminate duplicates Z: 43 40.178 1.986 0.940 0.695 0.952 0.762 CB 1.414 43 residues pruned to eliminate duplicates Z: 14 32.986 2.123 1.126 0.899 1.000 0.615 CB 1.449 14 residues pruned to eliminate duplicates Z: 43 38.182 1.985 1.009 0.692 0.952 0.619 CB 1.302 43 residues pruned to eliminate duplicates Z: 43 40.404 1.954 1.003 0.699 1.000 0.595 CB 1.328 43 residues pruned to eliminate duplicates Z: 43 35.707 1.961 0.898 0.675 0.905 0.524 CB 1.392 43 residues pruned to eliminate duplicates Z: 43 36.464 1.937 0.865 0.668 0.929 0.595 CB 1.435 43 residues pruned to eliminate duplicates Z: 43 39.600 1.972 0.974 0.685 0.952 0.571 CB 1.390 43 residues pruned to eliminate duplicates Z: 43 37.387 1.954 0.906 0.684 0.905 0.548 CB 1.447 43 residues pruned to eliminate duplicates Z: 18 33.011 2.067 1.063 0.774 0.941 0.588 CB 1.567 17 residues pruned to eliminate duplicates Z: 18 24.320 2.106 0.887 0.763 0.765 0.529 CB 1.537 18 residues pruned to eliminate duplicates Z: 43 38.322 1.966 0.992 0.699 0.976 0.619 CB 1.290 43 residues pruned to eliminate duplicates Z: 7 4.514 1.472 0.518 0.599 0.833 0.667 CB 0.900 Z: 8 6.890 1.369 0.826 0.731 0.857 0.857 CB 0.988 7 residues pruned to eliminate duplicates Z: 9 5.527 1.230 0.503 0.767 1.000 0.750 N 0.834 9 residues pruned to eliminate duplicates Z: 6 3.048 1.345 0.163 0.676 0.800 0.600 CB 0.926 6 residues pruned to eliminate duplicates Z: 8 5.660 1.383 0.553 0.722 0.857 0.571 CB 0.951 8 residues pruned to eliminate duplicates Z: 10 3.463 1.311 0.426 0.714 0.778 0.667 CB 0.654 10 residues pruned to eliminate duplicates Z: 7 4.952 1.539 0.234 0.483 1.000 0.500 CB 1.083 434 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 9 D: 8 E: 7 F: 6 G: 6 H: 30 I: 20 J: 33 K: 15 L: 52 M: 8 N: 11 O: 19 P: 22 Q: 11 R: 18 S: 11 T: 48 U: 21 V: 43 W: 8 X: 7 Y: 7 CC for partial structure against native data = 34.57 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.429, Connect. = 0.666 for dens.mod. cycle 1 = 0.300, Contrast = 0.498, Connect. = 0.692 for dens.mod. cycle 2 = 0.300, Contrast = 0.574, Connect. = 0.721 for dens.mod. cycle 3 = 0.300, Contrast = 0.580, Connect. = 0.724 for dens.mod. cycle 4 = 0.300, Contrast = 0.586, Connect. = 0.727 for dens.mod. cycle 5 = 0.300, Contrast = 0.587, Connect. = 0.729 for dens.mod. cycle 6 = 0.300, Contrast = 0.589, Connect. = 0.731 for dens.mod. cycle 7 = 0.300, Contrast = 0.589, Connect. = 0.732 for dens.mod. cycle 8 = 0.300, Contrast = 0.589, Connect. = 0.733 for dens.mod. cycle 9 = 0.300, Contrast = 0.588, Connect. = 0.734 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1966 peaks > 0.5 sigma used to seed fragment search Space for about 805 unique residues taking solvent into account 481 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 28.054 2.123 0.766 0.879 0.923 0.769 CB 1.630 B: 15 31.922 2.044 1.039 0.825 1.000 0.857 CB 1.545 15 residues pruned to eliminate duplicates C: 7 15.425 1.795 1.025 0.852 1.000 0.833 CB 1.281 D: 13 13.531 1.809 0.338 0.832 1.000 0.833 CB 1.211 E: 16 18.091 1.800 0.430 0.933 1.000 0.933 CB 1.265 F: 36 23.165 1.853 0.779 0.525 0.886 0.457 CB 1.309 27 residues pruned to eliminate duplicates G: 7 9.019 1.948 0.168 0.869 0.833 0.833 CB 1.418 H: 16 15.309 1.926 0.433 0.815 0.933 0.733 CB 1.168 12 residues pruned to eliminate duplicates I: 8 9.871 1.721 0.837 0.773 0.857 0.429 CB 1.081 5 residues pruned to eliminate duplicates J: 15 20.198 1.965 1.208 0.760 0.857 0.429 CB 1.152 15 residues pruned to eliminate duplicates K: 15 13.819 1.729 0.583 0.751 0.929 0.786 CB 1.161 15 residues pruned to eliminate duplicates L: 12 9.747 1.596 0.396 0.829 0.909 0.545 CB 1.092 M: 11 10.115 1.718 0.346 0.796 0.800 0.800 N 1.333 N: 16 24.669 1.786 0.793 0.922 1.000 0.933 O 1.398 16 residues pruned to eliminate duplicates O: 7 7.083 1.738 0.521 0.886 1.000 1.000 CB 0.789 P: 12 10.094 1.584 0.367 0.804 0.909 0.545 CB 1.186 10 residues pruned to eliminate duplicates Q: 16 29.384 1.943 1.119 0.796 0.933 0.467 CB 1.524 16 residues pruned to eliminate duplicates R: 8 6.764 1.672 0.496 0.509 0.857 0.714 CB 1.183 S: 13 12.976 1.814 0.758 0.791 0.833 0.500 CB 1.092 13 residues pruned to eliminate duplicates T: 12 12.022 1.923 0.987 0.870 1.000 0.818 CB 0.692 U: 8 6.230 1.741 0.509 0.859 1.000 0.714 CB 0.659 8 residues pruned to eliminate duplicates V: 14 14.548 1.712 0.744 0.792 0.846 0.385 CB 1.236 W: 10 9.552 1.937 0.255 0.865 0.889 0.889 CB 1.080 10 residues pruned to eliminate duplicates X: 19 22.346 1.836 0.624 0.864 0.944 0.889 CB 1.371 19 residues pruned to eliminate duplicates Y: 11 8.530 1.808 1.175 0.893 1.000 0.800 CB 0.493 11 residues pruned to eliminate duplicates Z: 14 17.129 1.960 0.510 0.773 0.923 0.692 CB 1.366 14 residues pruned to eliminate duplicates Z: 15 24.809 2.066 0.548 0.862 0.929 0.714 CB 1.640 15 residues pruned to eliminate duplicates Z: 8 3.778 1.522 -0.039 0.506 0.857 0.571 CB 1.133 Z: 8 10.596 1.868 0.243 0.843 0.857 0.571 N 1.499 9 residues pruned to eliminate duplicates Z: 12 6.093 1.520 0.456 0.450 0.818 0.455 CB 1.068 Z: 9 7.913 1.751 0.595 0.781 0.625 0.500 N 1.251 9 residues pruned to eliminate duplicates Z: 12 6.402 1.604 0.812 0.427 0.818 0.818 CB 0.876 Z: 9 7.563 1.778 0.486 0.863 0.875 0.750 CB 0.849 Z: 14 11.461 1.787 0.423 0.791 1.000 0.846 CB 0.968 14 residues pruned to eliminate duplicates Z: 6 7.908 1.821 0.726 0.851 0.800 0.800 CB 1.041 6 residues pruned to eliminate duplicates Z: 25 14.563 1.796 0.824 0.531 0.750 0.500 CB 1.174 25 residues pruned to eliminate duplicates Z: 10 16.130 1.795 0.639 0.895 1.000 0.889 CA 1.310 7 residues pruned to eliminate duplicates Z: 33 21.967 1.883 0.618 0.500 0.938 0.562 CB 1.360 15 residues pruned to eliminate duplicates Z: 9 13.079 1.766 0.264 0.865 1.000 0.875 O 1.518 9 residues pruned to eliminate duplicates Z: 6 4.075 1.775 0.396 0.568 0.800 0.600 CB 0.860 5 residues pruned to eliminate duplicates Z: 9 9.830 1.578 0.527 0.875 1.000 0.875 CB 1.049 Z: 8 3.147 1.406 0.586 0.353 0.571 0.571 O 1.094 Z: 11 17.307 1.969 0.548 0.712 1.000 1.000 CB 1.482 13 residues pruned to eliminate duplicates Z: 10 9.074 1.724 0.290 0.840 1.000 0.667 CB 1.015 10 residues pruned to eliminate duplicates Z: 7 2.143 1.359 0.870 0.255 0.500 0.333 CB 0.912 Z: 10 7.706 1.713 0.609 0.487 0.778 0.556 O 1.214 Z: 24 18.052 1.814 0.847 0.574 0.870 0.565 CB 1.202 24 residues pruned to eliminate duplicates Z: 9 12.781 1.784 0.360 0.839 1.000 0.750 O 1.391 Z: 9 4.227 1.608 0.512 0.186 0.750 0.375 CB 1.195 Z: 14 21.659 2.091 0.595 0.863 0.923 0.923 CB 1.432 14 residues pruned to eliminate duplicates Z: 15 15.173 1.686 0.878 0.889 1.000 0.643 CB 0.923 7 residues pruned to eliminate duplicates Z: 11 15.197 1.746 0.628 0.883 0.900 0.600 CB 1.358 10 residues pruned to eliminate duplicates Z: 17 12.810 1.748 0.703 0.799 0.812 0.438 CB 1.019 17 residues pruned to eliminate duplicates Z: 7 5.008 1.625 0.214 0.677 0.833 0.667 CB 1.056 Z: 7 7.539 1.846 0.223 0.756 0.833 0.667 O 1.302 7 residues pruned to eliminate duplicates Z: 16 9.699 1.819 0.414 0.459 0.867 0.467 CB 1.171 10 residues pruned to eliminate duplicates Z: 9 4.167 1.744 0.414 0.420 0.750 0.625 CB 0.866 Z: 6 7.259 1.689 0.471 0.758 0.800 0.800 CB 1.298 Z: 9 4.123 1.394 0.642 0.366 0.750 0.375 CB 0.980 Z: 19 20.727 1.754 0.821 0.864 0.944 0.389 CB 1.187 18 residues pruned to eliminate duplicates Z: 12 10.859 1.599 0.525 0.822 1.000 0.727 CB 1.015 11 residues pruned to eliminate duplicates Z: 26 13.524 1.783 0.686 0.643 0.800 0.600 CB 0.984 20 residues pruned to eliminate duplicates Z: 14 7.234 1.592 0.127 0.498 1.000 0.615 CB 1.121 14 residues pruned to eliminate duplicates Z: 9 5.297 1.632 0.827 0.825 0.875 0.750 CB 0.542 Z: 17 26.442 1.860 0.726 0.870 1.000 0.688 CB 1.503 17 residues pruned to eliminate duplicates Z: 21 12.926 1.829 0.642 0.441 0.800 0.550 N 1.279 21 residues pruned to eliminate duplicates Z: 15 14.294 1.804 0.732 0.804 0.857 0.643 CB 1.094 15 residues pruned to eliminate duplicates Z: 9 7.230 1.671 0.770 0.465 1.000 0.500 N 0.895 Z: 7 4.004 1.157 0.423 0.722 0.833 0.667 O 0.975 Z: 6 3.069 1.517 0.807 0.452 0.800 0.600 CB 0.657 Z: 10 14.335 1.831 0.735 0.908 0.889 0.778 CB 1.202 10 residues pruned to eliminate duplicates Z: 11 9.042 1.513 0.667 0.824 0.900 0.400 CB 0.951 11 residues pruned to eliminate duplicates Z: 8 4.788 1.630 0.295 0.293 0.857 0.429 CB 1.261 Z: 7 2.481 1.409 0.160 0.775 1.000 0.667 CB 0.486 Z: 23 13.806 1.798 0.508 0.646 0.909 0.636 CB 1.041 23 residues pruned to eliminate duplicates Z: 7 4.597 1.584 0.485 0.708 0.833 0.667 CB 0.792 7 residues pruned to eliminate duplicates 6 1.566 1.476 0.209 0.392 0.800 0.600 CB 0.550 ? Z: 10 10.495 1.634 0.247 0.739 1.000 0.778 O 1.385 10 residues pruned to eliminate duplicates Z: 19 26.634 1.845 0.769 0.846 1.000 0.778 CB 1.430 20 residues pruned to eliminate duplicates Z: 7 2.884 1.600 0.000 0.498 0.667 0.333 CB 1.107 Z: 6 4.998 1.626 0.836 0.653 0.600 0.400 N 1.083 6 residues pruned to eliminate duplicates Z: 6 11.230 1.713 0.972 0.819 0.800 0.600 O 1.409 Z: 13 10.169 1.673 0.395 0.733 1.000 0.750 CB 1.021 Z: 6 2.179 1.346 0.275 0.297 0.800 0.400 N 0.890 Z: 18 8.343 1.680 0.476 0.302 0.765 0.647 CB 1.330 18 residues pruned to eliminate duplicates Z: 12 9.026 1.430 0.471 0.739 1.000 0.636 N 1.044 Z: 10 10.932 1.616 0.765 0.800 1.000 0.667 CB 0.983 6 residues pruned to eliminate duplicates Z: 7 3.567 1.368 0.044 0.511 1.000 0.833 CB 1.008 Z: 12 13.832 1.561 0.673 0.865 1.000 0.818 N 1.170 12 residues pruned to eliminate duplicates Z: 11 10.416 1.734 0.317 0.815 0.900 0.700 CB 1.218 11 residues pruned to eliminate duplicates Z: 13 7.152 1.702 0.216 0.349 0.917 0.750 CB 1.282 3 residues pruned to eliminate duplicates Z: 6 7.027 1.638 0.535 0.753 1.000 0.800 CB 0.997 6 residues pruned to eliminate duplicates Z: 10 13.542 1.666 0.804 0.895 1.000 1.000 CB 1.076 10 residues pruned to eliminate duplicates Z: 11 8.318 1.784 0.577 0.378 0.900 0.500 CB 1.182 11 residues pruned to eliminate duplicates Z: 24 10.799 1.747 0.455 0.380 0.870 0.739 CB 1.157 25 residues pruned to eliminate duplicates Z: 7 5.080 1.582 0.880 0.784 1.000 0.833 CB 0.543 Z: 12 6.804 1.484 0.614 0.527 1.000 0.636 CB 0.834 Z: 14 15.588 1.600 0.478 0.897 1.000 0.769 CB 1.308 10 residues pruned to eliminate duplicates Z: 6 5.388 1.637 0.127 0.766 1.000 0.800 CB 1.031 6 residues pruned to eliminate duplicates Z: 11 4.479 1.674 -0.009 0.455 1.000 0.600 CB 0.894 11 residues pruned to eliminate duplicates Z: 13 5.142 1.725 0.031 0.405 0.917 0.833 CB 1.006 Z: 12 9.737 1.844 0.141 0.663 0.909 0.727 CB 1.319 12 residues pruned to eliminate duplicates Z: 8 3.187 1.396 0.795 0.110 0.714 0.286 C 1.104 Z: 7 2.820 1.406 0.228 0.593 1.000 0.500 CB 0.610 Z: 10 11.708 1.674 0.462 0.878 0.889 0.667 CB 1.302 10 residues pruned to eliminate duplicates 6 0.800 1.655 0.585 0.833 1.000 0.600 CB 0.102 ? Z: 10 13.438 1.782 0.785 0.897 1.000 0.778 CB 1.008 10 residues pruned to eliminate duplicates Z: 6 4.922 1.516 0.432 0.737 0.800 0.800 CA 1.025 6 residues pruned to eliminate duplicates 7 1.591 1.524 0.266 0.232 0.667 0.333 CB 0.690 ? Z: 10 8.005 1.650 0.632 0.765 0.889 0.778 CB 0.881 10 residues pruned to eliminate duplicates Z: 7 10.616 1.642 0.918 0.832 1.000 0.667 CB 1.033 7 residues pruned to eliminate duplicates Z: 6 3.269 1.514 0.357 0.288 0.800 0.600 CB 1.129 7 1.880 1.317 0.393 0.306 0.667 0.500 N 0.779 ? Z: 17 14.433 1.892 0.479 0.729 0.938 0.688 CB 1.119 17 residues pruned to eliminate duplicates Z: 6 2.803 1.540 0.351 0.280 0.600 0.400 N 1.287 Z: 14 7.978 1.745 0.135 0.432 0.846 0.462 CB 1.416 13 residues pruned to eliminate duplicates Z: 7 3.075 1.601 -0.099 0.468 0.667 0.500 CB 1.349 Z: 8 5.952 1.486 0.440 0.809 0.857 0.429 CB 0.937 Z: 8 8.804 1.681 0.940 0.804 0.857 0.571 CB 0.913 8 residues pruned to eliminate duplicates 6 1.405 1.408 0.267 0.396 0.600 0.600 N 0.656 ? Z: 8 9.750 1.527 0.661 0.715 1.000 0.714 CA 1.195 8 residues pruned to eliminate duplicates Z: 12 3.521 1.328 0.500 0.271 0.727 0.364 O 0.950 Z: 6 2.099 1.531 -0.126 0.407 0.800 0.600 O 0.967 Z: 11 3.823 1.588 0.318 0.228 0.700 0.500 O 1.133 8 residues pruned to eliminate duplicates Z: 7 5.791 1.850 0.422 0.785 1.000 0.833 CB 0.699 7 residues pruned to eliminate duplicates Z: 16 11.590 1.650 0.511 0.806 0.800 0.600 CB 1.149 16 residues pruned to eliminate duplicates Z: 6 6.291 1.421 0.326 0.790 1.000 1.000 CB 1.158 Z: 6 3.925 1.654 0.200 0.793 1.000 0.600 CB 0.684 Z: 6 4.130 1.390 0.885 0.730 0.800 0.400 CB 0.717 6 residues pruned to eliminate duplicates Z: 8 6.095 1.696 0.389 0.422 0.857 0.571 N 1.238 Z: 9 11.175 1.845 0.728 0.573 1.000 0.750 CB 1.155 Z: 13 6.975 1.642 0.323 0.461 0.917 0.667 CB 1.053 9 residues pruned to eliminate duplicates Z: 8 4.346 1.549 0.200 0.740 1.000 0.571 CB 0.713 Z: 13 12.677 1.880 0.847 0.770 0.917 0.417 CB 0.906 13 residues pruned to eliminate duplicates Z: 19 7.480 1.667 0.747 0.308 0.667 0.333 CB 1.124 19 residues pruned to eliminate duplicates Z: 7 7.390 1.596 0.462 0.882 1.000 0.667 CB 0.936 Z: 12 8.814 1.584 0.306 0.877 0.909 0.909 O 1.026 12 residues pruned to eliminate duplicates Z: 10 7.146 1.533 0.847 0.428 0.889 0.556 CB 1.020 10 residues pruned to eliminate duplicates 6 1.712 1.571 -0.044 0.456 1.000 1.000 CB 0.534 ? Z: 7 6.670 1.831 0.493 0.842 1.000 0.833 CB 0.742 Z: 9 5.600 1.476 0.627 0.553 1.000 0.500 CB 0.783 Z: 6 2.527 1.229 1.068 0.452 0.600 0.600 CB 0.778 6 1.462 1.308 0.132 0.393 0.600 0.600 CB 0.824 ? Z: 6 2.257 1.406 0.304 0.403 0.800 0.400 CB 0.762 Z: 11 8.342 1.540 0.597 0.802 0.800 0.700 CB 1.029 10 residues pruned to eliminate duplicates Z: 12 7.510 1.481 0.618 0.917 1.000 0.818 CB 0.666 8 residues pruned to eliminate duplicates Z: 6 9.408 1.588 0.926 0.810 0.800 0.600 O 1.312 6 residues pruned to eliminate duplicates Z: 8 5.050 1.385 0.611 0.515 0.857 0.429 N 0.983 Z: 13 6.489 1.548 0.375 0.279 0.917 0.500 CB 1.233 13 residues pruned to eliminate duplicates 6 1.327 1.230 0.493 0.449 0.400 0.400 CB 0.851 ? Z: 12 15.177 1.727 0.344 0.892 1.000 0.818 O 1.417 12 residues pruned to eliminate duplicates Z: 6 4.187 1.409 0.141 0.619 1.000 0.400 CB 1.041 Z: 6 5.358 1.631 0.122 0.761 1.000 0.800 CB 1.039 6 residues pruned to eliminate duplicates Z: 23 20.302 1.882 0.742 0.656 0.909 0.545 CB 1.256 23 residues pruned to eliminate duplicates Z: 10 2.891 1.399 0.376 0.334 0.889 0.667 CB 0.675 Z: 10 9.086 1.576 0.814 0.780 0.889 0.444 CB 0.931 10 residues pruned to eliminate duplicates Z: 7 6.311 1.239 1.012 0.892 1.000 0.500 N 0.743 Z: 6 6.433 1.724 0.136 0.640 1.000 0.600 CB 1.289 6 residues pruned to eliminate duplicates Z: 13 4.627 1.617 0.516 0.661 0.750 0.583 CB 0.626 13 residues pruned to eliminate duplicates Z: 9 2.943 1.485 0.205 0.530 0.625 0.125 CB 0.903 9 residues pruned to eliminate duplicates Z: 11 7.624 1.694 0.442 0.315 0.900 0.500 CB 1.344 13 residues pruned to eliminate duplicates Z: 14 12.090 1.694 0.838 0.841 0.923 0.538 CB 0.870 19 residues pruned to eliminate duplicates Z: 8 6.171 1.444 0.403 0.810 1.000 0.714 CB 0.879 8 residues pruned to eliminate duplicates 6 1.307 1.472 -0.259 0.223 0.800 0.400 CB 0.926 ? Z: 16 3.791 1.582 0.519 0.427 0.800 0.400 CB 0.550 16 residues pruned to eliminate duplicates Z: 7 2.897 1.551 0.419 0.435 0.833 0.667 CB 0.689 Z: 6 5.199 1.402 0.783 0.443 0.800 0.400 C 1.232 6 1.780 1.291 0.664 0.452 0.600 0.600 CB 0.649 ? Z: 13 4.304 1.632 0.757 0.237 0.500 0.250 CB 1.176 Z: 9 4.822 1.354 0.343 0.587 1.000 0.875 O 0.863 Z: 7 4.279 1.527 1.135 0.357 0.500 0.500 CB 1.250 Z: 9 3.693 1.424 0.620 0.278 0.875 0.500 CB 0.831 Z: 7 3.333 1.564 0.496 0.309 0.833 0.667 CB 0.862 Z: 10 15.396 1.835 0.533 0.897 1.000 0.889 CB 1.305 10 residues pruned to eliminate duplicates Z: 10 8.843 1.856 0.534 0.380 1.000 0.778 CB 1.176 10 residues pruned to eliminate duplicates Z: 11 4.002 1.487 0.220 0.252 0.900 0.300 CB 1.031 Z: 8 3.944 1.337 0.328 0.473 1.000 0.429 O 0.862 Z: 8 3.578 1.620 -0.111 0.321 0.857 0.286 N 1.335 Z: 13 6.723 1.611 0.264 0.612 0.917 0.750 CB 0.935 6 residues pruned to eliminate duplicates Z: 8 8.808 1.641 0.444 0.763 0.857 0.571 CB 1.298 15 residues pruned to eliminate duplicates Z: 11 4.322 1.422 0.457 0.395 0.600 0.400 N 1.229 11 residues pruned to eliminate duplicates Z: 11 2.652 1.314 0.297 0.242 0.800 0.400 CB 0.829 Z: 8 8.493 1.726 0.949 0.563 0.857 0.571 CB 1.047 Z: 6 3.610 1.228 0.791 0.583 0.800 0.800 CB 0.847 Z: 16 6.504 1.587 0.425 0.388 0.800 0.467 CB 1.045 11 residues pruned to eliminate duplicates Z: 6 2.878 1.251 0.387 0.433 1.000 0.600 CB 0.795 7 1.711 1.267 0.259 0.404 0.667 0.500 CB 0.726 ? Z: 13 7.591 1.562 0.605 0.453 0.917 0.667 CB 1.000 15 residues pruned to eliminate duplicates 6 1.668 1.399 0.533 0.339 0.600 0.400 O 0.691 ? Z: 7 8.512 1.590 0.793 0.629 0.833 0.667 CB 1.295 7 residues pruned to eliminate duplicates Z: 8 11.972 1.840 0.604 0.852 1.000 0.714 CB 1.135 8 residues pruned to eliminate duplicates Z: 7 6.819 1.561 0.447 0.737 1.000 0.667 CB 0.996 Z: 7 5.455 1.530 0.585 0.401 0.833 0.667 CA 1.223 Z: 6 5.014 1.557 0.245 0.850 1.000 0.400 CB 0.857 6 residues pruned to eliminate duplicates Z: 8 6.828 1.629 0.544 0.780 0.857 0.571 CB 0.935 8 residues pruned to eliminate duplicates Z: 8 7.510 1.635 0.885 0.831 0.857 0.429 CB 0.807 7 residues pruned to eliminate duplicates Z: 15 15.869 1.934 0.638 0.749 0.929 0.643 CB 1.154 15 residues pruned to eliminate duplicates Z: 10 8.055 1.499 0.376 0.888 1.000 0.889 CB 0.937 9 residues pruned to eliminate duplicates Z: 6 4.984 1.472 0.481 0.822 0.800 0.800 O 0.967 5 residues pruned to eliminate duplicates Z: 13 4.749 1.547 0.617 0.514 0.833 0.667 CB 0.648 13 residues pruned to eliminate duplicates Z: 6 6.293 1.558 0.464 0.820 0.800 0.600 CA 1.169 6 residues pruned to eliminate duplicates Z: 7 7.498 1.412 0.667 0.711 1.000 1.000 CB 1.074 Z: 11 9.628 1.536 0.815 0.684 0.900 0.600 CB 1.025 11 residues pruned to eliminate duplicates Z: 10 10.602 1.538 0.599 0.906 1.000 1.000 CB 1.022 10 residues pruned to eliminate duplicates Z: 7 4.251 1.669 0.619 0.384 0.667 0.500 CB 1.090 5 residues pruned to eliminate duplicates Z: 12 7.776 1.544 0.371 0.836 0.909 0.636 CB 0.912 12 residues pruned to eliminate duplicates Z: 7 2.101 1.307 0.074 0.264 0.833 0.333 N 0.959 Z: 6 2.671 1.800 0.808 0.885 1.000 1.000 CB 0.265 Z: 9 8.844 1.640 0.736 0.744 1.000 0.500 CB 0.883 9 residues pruned to eliminate duplicates 6 1.346 1.291 0.149 0.837 0.800 0.800 CB 0.379 ? Z: 6 4.819 1.628 0.621 0.886 1.000 1.000 CB 0.589 5 residues pruned to eliminate duplicates 6 1.738 1.361 -0.182 0.482 0.800 0.600 O 0.889 ? Using tripeptides from previous cycle as seeds Z: 9 6.626 1.505 0.334 0.530 0.875 0.625 CB 1.295 6 residues pruned to eliminate duplicates Z: 6 3.122 1.232 0.423 0.410 1.000 0.600 CB 0.876 Z: 7 4.062 1.248 0.549 0.426 1.000 0.667 C 0.927 5 residues pruned to eliminate duplicates Z: 6 3.977 1.359 0.601 0.425 1.000 0.600 N 0.884 6 residues pruned to eliminate duplicates Z: 13 5.909 1.790 0.348 0.320 0.833 0.583 CB 1.035 13 residues pruned to eliminate duplicates Z: 9 6.112 1.658 0.203 0.493 0.875 0.625 CB 1.247 6 residues pruned to eliminate duplicates Z: 6 3.328 1.534 0.072 0.661 0.600 0.400 CB 1.298 Z: 6 4.823 1.554 0.109 0.688 0.800 0.400 CB 1.317 6 residues pruned to eliminate duplicates Z: 6 4.150 1.458 0.474 0.821 1.000 0.600 CB 0.654 7 residues pruned to eliminate duplicates Z: 6 6.883 1.443 0.416 0.787 1.000 0.400 CB 1.171 6 residues pruned to eliminate duplicates Z: 9 5.665 1.368 0.548 0.737 0.875 0.625 CB 0.874 11 residues pruned to eliminate duplicates Z: 8 4.183 1.597 0.283 0.827 0.857 0.857 CB 0.679 8 residues pruned to eliminate duplicates Z: 44 25.075 1.864 0.880 0.538 0.860 0.535 CB 1.222 53 residues pruned to eliminate duplicates Z: 8 5.283 1.479 0.203 0.765 0.857 0.571 CB 1.036 8 residues pruned to eliminate duplicates Z: 10 3.581 1.655 0.597 0.282 0.778 0.111 N 0.742 10 residues pruned to eliminate duplicates Z: 11 6.654 1.800 0.320 0.590 0.800 0.500 CB 1.016 11 residues pruned to eliminate duplicates Z: 15 9.516 1.690 0.707 0.655 0.929 0.714 CB 0.822 15 residues pruned to eliminate duplicates Z: 10 13.146 1.934 0.426 0.898 1.000 0.778 CB 1.137 10 residues pruned to eliminate duplicates Z: 18 6.956 1.755 0.312 0.469 0.765 0.647 CB 0.988 18 residues pruned to eliminate duplicates Z: 18 11.482 1.701 0.559 0.568 0.882 0.647 CB 1.115 18 residues pruned to eliminate duplicates Z: 11 12.480 1.849 0.865 0.801 0.900 0.600 CB 0.977 11 residues pruned to eliminate duplicates Z: 11 7.510 1.748 0.445 0.544 0.800 0.700 CB 1.126 11 residues pruned to eliminate duplicates Z: 23 11.872 1.810 0.416 0.641 0.773 0.591 CB 1.120 23 residues pruned to eliminate duplicates Z: 8 6.417 1.496 0.937 0.665 0.714 0.429 CB 1.006 8 residues pruned to eliminate duplicates Z: 13 8.637 1.739 0.721 0.674 0.833 0.500 CB 0.852 13 residues pruned to eliminate duplicates Z: 10 8.947 1.792 0.444 0.790 0.889 0.556 CB 1.005 10 residues pruned to eliminate duplicates Z: 15 8.698 1.841 0.605 0.595 0.786 0.714 CB 0.914 15 residues pruned to eliminate duplicates Z: 11 11.731 1.925 0.290 0.745 1.000 0.900 CB 1.200 11 residues pruned to eliminate duplicates Z: 19 14.179 1.829 0.599 0.726 0.889 0.500 CB 1.048 19 residues pruned to eliminate duplicates Z: 22 8.249 1.707 0.480 0.493 0.810 0.619 CB 0.887 22 residues pruned to eliminate duplicates Z: 24 14.079 1.749 0.459 0.688 0.913 0.696 CB 1.060 24 residues pruned to eliminate duplicates Z: 21 12.339 1.625 0.701 0.613 0.850 0.450 CB 1.056 21 residues pruned to eliminate duplicates Z: 22 12.652 1.793 0.637 0.706 0.857 0.476 CB 0.910 22 residues pruned to eliminate duplicates Z: 24 16.364 1.816 0.692 0.691 0.913 0.522 CB 1.021 24 residues pruned to eliminate duplicates Z: 14 11.190 1.713 0.455 0.626 0.923 0.692 N 1.198 14 residues pruned to eliminate duplicates Z: 28 17.729 1.765 0.747 0.653 0.926 0.630 CB 1.037 28 residues pruned to eliminate duplicates Z: 23 11.706 1.723 0.728 0.665 0.727 0.591 CB 0.990 23 residues pruned to eliminate duplicates Z: 35 14.861 1.774 0.493 0.500 0.853 0.559 CB 1.129 35 residues pruned to eliminate duplicates Z: 20 7.134 1.707 0.344 0.246 0.842 0.316 CB 1.136 18 residues pruned to eliminate duplicates Z: 7 3.407 1.573 0.467 0.619 0.500 0.333 CB 1.077 7 residues pruned to eliminate duplicates Z: 17 9.085 1.836 0.375 0.331 0.812 0.312 CB 1.332 20 residues pruned to eliminate duplicates Z: 7 7.783 1.760 0.544 0.484 0.833 0.333 N 1.426 7 residues pruned to eliminate duplicates Z: 21 8.330 1.690 0.543 0.257 0.800 0.400 CB 1.180 17 residues pruned to eliminate duplicates Z: 6 4.616 1.621 0.383 0.601 0.800 0.800 CB 1.045 6 residues pruned to eliminate duplicates Z: 19 10.209 1.770 0.544 0.314 0.833 0.444 CB 1.298 22 residues pruned to eliminate duplicates Z: 7 7.238 1.586 0.408 0.733 1.000 0.500 CB 1.073 7 residues pruned to eliminate duplicates Z: 17 10.839 1.774 0.435 0.421 0.938 0.500 CB 1.232 17 residues pruned to eliminate duplicates Z: 11 9.506 1.698 0.278 0.779 0.800 0.600 CB 1.354 11 residues pruned to eliminate duplicates Z: 26 12.522 1.731 0.345 0.472 0.840 0.440 CB 1.318 27 residues pruned to eliminate duplicates Z: 11 10.176 1.697 0.411 0.801 0.900 0.600 CB 1.147 11 residues pruned to eliminate duplicates Z: 28 13.569 1.663 0.418 0.421 0.963 0.593 CB 1.248 28 residues pruned to eliminate duplicates Z: 10 11.864 1.650 0.747 0.878 0.778 0.556 O 1.280 10 residues pruned to eliminate duplicates Z: 28 14.345 1.667 0.556 0.452 0.889 0.593 CB 1.258 28 residues pruned to eliminate duplicates Z: 12 12.786 1.554 0.940 0.852 0.909 0.455 N 1.040 12 residues pruned to eliminate duplicates Z: 32 14.842 1.711 0.376 0.557 0.935 0.645 CB 1.146 28 residues pruned to eliminate duplicates Z: 11 12.525 1.769 0.528 0.715 0.900 0.600 N 1.341 11 residues pruned to eliminate duplicates Z: 17 16.721 1.842 0.504 0.554 1.000 0.688 CB 1.431 17 residues pruned to eliminate duplicates Z: 17 16.995 1.808 0.546 0.607 0.938 0.750 N 1.465 17 residues pruned to eliminate duplicates Z: 26 14.384 1.729 0.363 0.531 0.920 0.600 CB 1.286 26 residues pruned to eliminate duplicates Z: 31 15.872 1.712 0.343 0.583 0.933 0.700 CB 1.247 31 residues pruned to eliminate duplicates Z: 20 10.223 1.680 0.364 0.415 0.947 0.526 CB 1.181 22 residues pruned to eliminate duplicates Z: 6 2.175 1.270 0.255 0.338 0.800 0.600 N 0.910 6 residues pruned to eliminate duplicates Z: 30 14.299 1.672 0.431 0.552 0.931 0.655 CB 1.134 30 residues pruned to eliminate duplicates Z: 28 15.902 1.764 0.313 0.633 0.889 0.667 CB 1.312 28 residues pruned to eliminate duplicates Z: 22 9.925 1.649 0.365 0.433 0.952 0.667 CB 1.083 22 residues pruned to eliminate duplicates Z: 17 9.424 1.707 0.271 0.615 0.938 0.688 CB 1.039 17 residues pruned to eliminate duplicates Z: 20 12.574 1.712 0.474 0.563 0.895 0.737 CB 1.202 20 residues pruned to eliminate duplicates Z: 29 17.658 1.736 0.415 0.637 0.964 0.714 CB 1.239 29 residues pruned to eliminate duplicates Z: 9 5.522 1.644 0.221 0.589 0.875 0.500 CB 1.020 7 residues pruned to eliminate duplicates Z: 9 8.034 1.642 0.365 0.822 1.000 0.500 CB 0.958 11 residues pruned to eliminate duplicates Z: 11 10.056 1.546 0.453 0.804 1.000 0.600 CB 1.086 8 residues pruned to eliminate duplicates Z: 13 8.219 1.525 0.148 0.857 1.000 0.667 CB 0.998 13 residues pruned to eliminate duplicates Z: 7 2.353 1.041 0.891 0.484 0.667 0.000 N 0.743 Z: 7 6.655 1.525 0.147 0.805 1.000 0.500 CB 1.190 Z: 12 10.125 1.614 0.399 0.909 1.000 0.909 CB 0.959 19 residues pruned to eliminate duplicates Z: 9 11.980 1.658 0.487 0.819 1.000 0.875 O 1.303 9 residues pruned to eliminate duplicates Z: 9 11.727 1.634 0.382 0.882 1.000 1.000 O 1.329 9 residues pruned to eliminate duplicates Z: 13 8.061 1.630 0.591 0.507 0.833 0.500 CB 1.069 13 residues pruned to eliminate duplicates Z: 12 9.705 1.608 0.456 0.621 1.000 0.727 CB 1.115 12 residues pruned to eliminate duplicates Z: 11 10.249 1.667 0.560 0.560 1.000 0.500 N 1.177 11 residues pruned to eliminate duplicates Z: 12 9.944 1.549 0.526 0.642 1.000 0.636 CB 1.111 11 residues pruned to eliminate duplicates Z: 10 11.241 1.658 0.551 0.858 1.000 0.778 CB 1.073 10 residues pruned to eliminate duplicates Z: 10 14.084 1.653 0.858 0.861 1.000 1.000 CB 1.123 11 residues pruned to eliminate duplicates Z: 12 8.223 1.399 0.633 0.717 0.909 0.545 CB 0.981 12 residues pruned to eliminate duplicates Z: 11 7.813 1.728 0.441 0.745 0.800 0.700 CB 0.997 11 residues pruned to eliminate duplicates Z: 12 6.655 1.692 0.422 0.455 0.909 0.636 CB 0.961 12 residues pruned to eliminate duplicates Z: 9 10.894 1.777 0.510 0.814 1.000 0.875 CB 1.092 9 residues pruned to eliminate duplicates Z: 9 8.524 1.696 0.590 0.704 1.000 0.625 CB 0.929 9 residues pruned to eliminate duplicates Z: 15 10.029 1.674 0.854 0.404 0.857 0.429 CB 1.115 19 residues pruned to eliminate duplicates Z: 12 10.157 1.670 0.450 0.743 1.000 0.636 CB 1.017 12 residues pruned to eliminate duplicates Z: 18 13.938 1.924 0.611 0.570 1.000 0.529 CB 1.019 19 residues pruned to eliminate duplicates Z: 6 6.224 1.616 0.635 0.430 1.000 0.400 CA 1.132 6 residues pruned to eliminate duplicates Z: 15 7.308 1.718 0.441 0.281 0.929 0.571 CB 1.088 15 residues pruned to eliminate duplicates Z: 9 9.704 1.919 0.630 0.364 1.000 0.625 CB 1.269 9 residues pruned to eliminate duplicates Z: 18 8.092 1.803 0.369 0.321 1.000 0.529 CB 0.969 18 residues pruned to eliminate duplicates Z: 11 7.133 1.891 0.452 0.338 0.900 0.600 CB 1.089 11 residues pruned to eliminate duplicates Z: 16 17.507 1.920 0.422 0.794 1.000 0.733 CB 1.279 16 residues pruned to eliminate duplicates Z: 22 14.456 1.851 0.507 0.663 0.905 0.524 CB 1.074 22 residues pruned to eliminate duplicates Z: 13 13.346 1.946 0.615 0.721 1.000 0.583 CB 1.004 13 residues pruned to eliminate duplicates Z: 13 12.934 1.875 0.631 0.726 0.917 0.500 CB 1.087 13 residues pruned to eliminate duplicates Z: 14 15.753 1.914 0.819 0.730 0.846 0.231 CB 1.205 14 residues pruned to eliminate duplicates Z: 11 11.926 1.958 0.621 0.784 0.900 0.500 CB 1.028 11 residues pruned to eliminate duplicates Z: 11 11.114 1.935 0.561 0.784 0.900 0.400 CB 1.007 11 residues pruned to eliminate duplicates Z: 11 12.500 1.961 0.559 0.810 0.900 0.600 CB 1.097 11 residues pruned to eliminate duplicates Z: 16 20.924 1.933 0.736 0.750 1.000 0.667 CB 1.288 16 residues pruned to eliminate duplicates Z: 23 15.797 1.888 0.491 0.626 0.955 0.500 CB 1.113 23 residues pruned to eliminate duplicates Z: 23 18.428 1.865 0.592 0.686 0.955 0.682 CB 1.169 30 residues pruned to eliminate duplicates Z: 15 12.105 1.895 0.568 0.761 0.857 0.429 CB 1.008 15 residues pruned to eliminate duplicates Z: 24 20.503 1.902 0.690 0.615 1.000 0.478 CB 1.193 24 residues pruned to eliminate duplicates Z: 43 20.379 1.887 0.518 0.572 0.929 0.571 CB 1.102 43 residues pruned to eliminate duplicates Z: 15 17.707 1.962 0.550 0.699 1.000 0.571 CB 1.298 15 residues pruned to eliminate duplicates Z: 22 17.982 1.911 0.527 0.593 0.952 0.571 CB 1.291 22 residues pruned to eliminate duplicates Z: 23 17.138 1.808 0.515 0.613 1.000 0.591 CB 1.198 23 residues pruned to eliminate duplicates Z: 19 16.237 1.915 0.501 0.650 0.889 0.556 CB 1.303 19 residues pruned to eliminate duplicates Z: 26 14.810 1.755 0.706 0.522 0.800 0.440 CB 1.210 26 residues pruned to eliminate duplicates Z: 33 19.266 1.852 0.582 0.477 0.906 0.594 CB 1.313 33 residues pruned to eliminate duplicates Z: 35 17.103 1.825 0.540 0.473 0.853 0.647 CB 1.258 35 residues pruned to eliminate duplicates Z: 32 16.107 1.813 0.472 0.439 0.871 0.581 CB 1.326 32 residues pruned to eliminate duplicates Z: 14 9.186 1.813 0.509 0.325 0.923 0.769 CB 1.222 14 residues pruned to eliminate duplicates Z: 31 18.531 1.857 0.604 0.448 0.867 0.567 CB 1.383 31 residues pruned to eliminate duplicates Z: 35 14.397 1.839 0.480 0.457 0.794 0.529 CB 1.194 35 residues pruned to eliminate duplicates Z: 15 10.156 1.730 0.539 0.327 0.929 0.643 CB 1.328 15 residues pruned to eliminate duplicates Z: 23 12.921 1.777 0.585 0.388 0.864 0.636 CB 1.276 23 residues pruned to eliminate duplicates Z: 33 17.579 1.822 0.680 0.458 0.875 0.500 CB 1.212 33 residues pruned to eliminate duplicates Z: 26 11.445 1.675 0.495 0.367 0.880 0.560 CB 1.198 27 residues pruned to eliminate duplicates Z: 10 11.257 1.660 0.839 0.710 0.778 0.556 N 1.307 10 residues pruned to eliminate duplicates Z: 20 9.570 1.729 0.537 0.293 0.842 0.474 CB 1.237 20 residues pruned to eliminate duplicates Z: 10 6.158 1.645 0.651 0.370 0.778 0.556 N 1.116 10 residues pruned to eliminate duplicates Z: 12 9.022 1.695 0.712 0.346 0.818 0.545 CB 1.355 9 residues pruned to eliminate duplicates Z: 7 7.802 1.469 0.720 0.650 1.000 0.833 N 1.097 7 residues pruned to eliminate duplicates Z: 11 5.456 1.603 0.791 0.366 0.800 0.600 CB 0.868 11 residues pruned to eliminate duplicates Z: 10 6.023 1.627 0.737 0.481 0.889 0.778 CB 0.814 10 residues pruned to eliminate duplicates Z: 10 9.164 1.571 0.709 0.566 1.000 0.667 CB 1.067 10 residues pruned to eliminate duplicates Z: 13 8.427 1.618 0.663 0.551 0.833 0.667 CB 1.032 13 residues pruned to eliminate duplicates Z: 19 13.642 1.716 0.545 0.594 0.889 0.722 CB 1.247 20 residues pruned to eliminate duplicates Z: 12 11.872 1.450 0.556 0.853 1.000 0.727 O 1.173 12 residues pruned to eliminate duplicates Z: 9 11.527 1.722 0.315 0.830 1.000 0.875 O 1.354 9 residues pruned to eliminate duplicates Z: 8 8.859 1.775 0.593 0.610 0.857 0.714 CB 1.244 7 residues pruned to eliminate duplicates Z: 10 11.097 1.594 0.504 0.843 0.889 0.889 O 1.292 10 residues pruned to eliminate duplicates Z: 12 10.881 1.673 0.531 0.687 0.909 0.727 CB 1.187 12 residues pruned to eliminate duplicates Z: 19 10.043 1.523 0.378 0.657 0.833 0.667 CB 1.169 19 residues pruned to eliminate duplicates Z: 14 9.325 1.538 0.574 0.747 0.846 0.615 CB 1.012 14 residues pruned to eliminate duplicates Z: 14 11.831 1.513 0.839 0.725 0.846 0.615 CB 1.138 14 residues pruned to eliminate duplicates Z: 9 7.649 1.876 0.242 0.418 0.875 0.625 N 1.445 9 residues pruned to eliminate duplicates Z: 13 14.100 1.794 0.325 0.686 0.917 0.667 O 1.576 13 residues pruned to eliminate duplicates Z: 16 12.210 1.767 0.363 0.456 0.933 0.600 N 1.467 16 residues pruned to eliminate duplicates Z: 18 17.075 1.830 0.457 0.692 0.941 0.824 CB 1.384 18 residues pruned to eliminate duplicates Z: 11 14.387 1.797 0.440 0.833 0.900 0.600 CB 1.466 11 residues pruned to eliminate duplicates Z: 18 14.796 1.854 0.371 0.652 0.941 0.824 CB 1.303 18 residues pruned to eliminate duplicates Z: 18 16.250 1.842 0.338 0.688 0.941 0.765 CB 1.430 18 residues pruned to eliminate duplicates Z: 13 14.770 1.647 0.382 0.850 1.000 0.833 N 1.387 13 residues pruned to eliminate duplicates Z: 18 13.732 1.823 0.265 0.662 0.941 0.706 CB 1.321 18 residues pruned to eliminate duplicates Z: 18 17.839 1.820 0.525 0.643 0.941 0.765 CB 1.449 18 residues pruned to eliminate duplicates Z: 8 4.831 1.518 0.387 0.552 0.714 0.429 CB 1.154 8 residues pruned to eliminate duplicates Z: 8 3.250 1.538 0.273 0.530 0.571 0.429 CB 1.066 8 residues pruned to eliminate duplicates Z: 18 8.217 1.613 0.293 0.487 0.824 0.529 N 1.176 18 residues pruned to eliminate duplicates Z: 13 8.673 1.692 0.402 0.508 0.833 0.500 CB 1.256 10 residues pruned to eliminate duplicates Z: 14 12.694 1.690 0.518 0.756 0.923 0.538 CB 1.184 17 residues pruned to eliminate duplicates Z: 11 10.395 1.693 0.695 0.767 0.900 0.700 CB 1.004 14 residues pruned to eliminate duplicates Z: 13 12.623 1.724 0.355 0.837 1.000 0.667 CB 1.167 10 residues pruned to eliminate duplicates Z: 11 10.188 1.617 0.203 0.785 1.000 0.700 CB 1.289 11 residues pruned to eliminate duplicates Z: 12 11.741 1.764 0.279 0.702 0.909 0.727 CB 1.437 12 residues pruned to eliminate duplicates Z: 15 10.597 1.686 0.719 0.534 0.857 0.500 CB 1.103 15 residues pruned to eliminate duplicates Z: 15 10.186 1.681 0.410 0.616 0.786 0.500 CB 1.310 17 residues pruned to eliminate duplicates Z: 13 11.908 1.714 0.491 0.828 0.917 0.750 CB 1.105 11 residues pruned to eliminate duplicates Z: 11 9.330 1.720 0.442 0.796 0.900 0.900 CB 1.019 11 residues pruned to eliminate duplicates Z: 22 10.312 1.617 0.438 0.541 0.857 0.429 CB 1.084 16 residues pruned to eliminate duplicates Z: 6 2.251 1.670 0.117 0.556 1.000 0.600 CB 0.511 Z: 8 5.270 1.729 0.372 0.536 0.857 0.286 CB 0.946 6 residues pruned to eliminate duplicates Z: 8 8.054 1.448 0.438 0.828 1.000 0.429 CB 1.101 5 residues pruned to eliminate duplicates Z: 9 5.592 1.574 0.534 0.700 0.750 0.375 CB 0.910 9 residues pruned to eliminate duplicates Z: 12 8.877 1.621 0.619 0.654 0.818 0.364 CB 1.080 11 residues pruned to eliminate duplicates Z: 6 7.691 1.516 0.691 0.838 1.000 0.400 O 1.002 6 residues pruned to eliminate duplicates Z: 15 7.156 1.452 0.614 0.716 0.929 0.429 CB 0.723 12 residues pruned to eliminate duplicates Z: 10 9.534 1.631 0.534 0.791 1.000 0.667 CB 0.984 11 residues pruned to eliminate duplicates Z: 10 10.184 1.610 0.783 0.862 1.000 0.667 CB 0.869 10 residues pruned to eliminate duplicates Z: 8 10.529 1.742 0.668 0.782 1.000 0.429 CB 1.068 8 residues pruned to eliminate duplicates Z: 10 6.274 1.740 0.670 0.665 0.889 0.444 CB 0.695 10 residues pruned to eliminate duplicates Z: 7 7.906 1.798 0.746 0.835 1.000 0.333 CB 0.770 7 residues pruned to eliminate duplicates Z: 9 9.042 1.850 0.643 0.725 1.000 0.375 CB 0.859 9 residues pruned to eliminate duplicates Z: 11 5.733 1.649 0.986 0.630 0.700 0.400 CB 0.700 11 residues pruned to eliminate duplicates Z: 15 12.189 1.740 0.913 0.721 0.857 0.500 CB 0.935 15 residues pruned to eliminate duplicates Z: 14 12.571 1.693 0.965 0.829 0.846 0.462 CB 0.932 14 residues pruned to eliminate duplicates Z: 14 10.725 1.776 0.722 0.741 0.769 0.538 CB 1.019 14 residues pruned to eliminate duplicates Z: 8 5.789 1.518 0.711 0.530 0.714 0.286 N 1.145 8 residues pruned to eliminate duplicates Z: 15 14.931 1.761 0.923 0.788 0.929 0.500 CB 0.986 15 residues pruned to eliminate duplicates Z: 15 9.915 1.583 0.778 0.535 0.786 0.357 N 1.157 15 residues pruned to eliminate duplicates Z: 8 11.744 1.614 0.916 0.804 0.857 0.571 CB 1.284 8 residues pruned to eliminate duplicates Z: 16 14.214 1.618 0.807 0.872 0.933 0.467 CB 0.980 16 residues pruned to eliminate duplicates Z: 8 3.403 1.686 0.278 0.354 0.714 0.286 CB 0.979 8 residues pruned to eliminate duplicates Z: 11 9.360 1.661 0.494 0.918 1.000 0.600 CB 0.841 11 residues pruned to eliminate duplicates Z: 6 2.580 1.681 0.365 0.881 1.000 0.800 CB 0.364 6 residues pruned to eliminate duplicates Z: 6 3.712 1.424 1.168 0.848 1.000 0.800 N 0.399 6 residues pruned to eliminate duplicates Z: 8 3.381 1.339 0.683 0.394 0.714 0.429 N 0.888 4 residues pruned to eliminate duplicates Z: 7 6.000 1.469 0.988 0.884 1.000 0.500 CB 0.606 7 residues pruned to eliminate duplicates Z: 8 8.007 1.634 0.406 0.846 1.000 0.714 CB 0.979 8 residues pruned to eliminate duplicates Z: 12 10.340 1.626 0.523 0.720 0.909 0.545 CB 1.135 12 residues pruned to eliminate duplicates Z: 14 12.739 1.543 0.490 0.875 0.923 0.769 CB 1.211 14 residues pruned to eliminate duplicates Z: 11 8.524 1.631 0.338 0.732 0.800 0.600 CB 1.254 11 residues pruned to eliminate duplicates Z: 11 10.934 1.629 0.481 0.817 0.900 0.800 CB 1.209 11 residues pruned to eliminate duplicates Z: 12 12.728 1.620 0.615 0.744 1.000 0.455 CB 1.179 12 residues pruned to eliminate duplicates Z: 13 10.211 1.482 0.484 0.774 0.917 0.750 CB 1.147 13 residues pruned to eliminate duplicates Z: 20 6.596 1.551 0.376 0.232 0.842 0.421 CB 1.150 12 residues pruned to eliminate duplicates Z: 15 13.798 1.603 0.450 0.774 1.000 0.929 CB 1.245 24 residues pruned to eliminate duplicates Z: 16 11.625 1.481 0.550 0.736 0.933 0.667 CB 1.134 16 residues pruned to eliminate duplicates Z: 8 5.064 1.584 0.405 0.448 0.857 0.571 CB 1.058 8 residues pruned to eliminate duplicates Z: 23 13.328 1.552 0.522 0.670 0.909 0.636 CB 1.130 25 residues pruned to eliminate duplicates Z: 9 5.553 1.531 0.438 0.579 0.750 0.625 O 1.102 9 residues pruned to eliminate duplicates Z: 11 5.288 1.550 0.461 0.518 0.800 0.400 CB 0.907 11 residues pruned to eliminate duplicates Z: 8 6.139 1.714 0.163 0.759 1.000 0.714 CB 0.924 9 residues pruned to eliminate duplicates Z: 7 8.418 1.714 0.326 0.883 1.000 1.000 CB 1.093 8 residues pruned to eliminate duplicates Z: 9 9.548 1.679 0.307 0.895 1.000 0.750 CB 1.103 8 residues pruned to eliminate duplicates Z: 7 5.437 1.709 0.165 0.803 0.833 0.500 CB 1.027 7 residues pruned to eliminate duplicates Z: 9 6.188 1.668 0.185 0.625 1.000 0.500 CB 0.984 9 residues pruned to eliminate duplicates Z: 15 7.907 1.636 0.377 0.628 1.000 0.643 CB 0.832 10 residues pruned to eliminate duplicates Z: 8 4.793 1.624 0.470 0.857 0.857 0.571 CB 0.653 10 residues pruned to eliminate duplicates Z: 8 8.607 1.518 0.767 0.878 1.000 0.857 CB 0.880 8 residues pruned to eliminate duplicates Z: 13 5.846 1.626 0.410 0.701 0.833 0.750 CB 0.736 13 residues pruned to eliminate duplicates Z: 14 8.470 1.633 0.416 0.698 1.000 0.538 CB 0.848 14 residues pruned to eliminate duplicates Z: 6 3.282 1.670 0.331 0.666 1.000 0.800 CB 0.566 6 residues pruned to eliminate duplicates Z: 17 6.456 1.627 0.386 0.647 0.750 0.500 CB 0.832 17 residues pruned to eliminate duplicates Z: 10 8.073 1.602 0.944 0.536 0.778 0.667 CB 1.073 10 residues pruned to eliminate duplicates Z: 22 9.192 1.676 0.424 0.549 0.857 0.571 CB 0.935 22 residues pruned to eliminate duplicates Z: 8 6.427 1.663 0.661 0.576 0.857 0.714 CB 0.953 8 residues pruned to eliminate duplicates Z: 6 3.026 1.649 0.401 0.196 1.000 0.400 CB 0.841 6 residues pruned to eliminate duplicates Z: 18 7.419 1.685 0.551 0.565 0.765 0.588 CB 0.846 23 residues pruned to eliminate duplicates Z: 10 5.863 1.697 0.553 0.794 1.000 0.778 CB 0.573 10 residues pruned to eliminate duplicates Z: 9 6.012 1.796 0.745 0.699 0.875 0.375 CB 0.647 9 residues pruned to eliminate duplicates Z: 25 9.926 1.687 0.599 0.606 0.875 0.458 CB 0.776 25 residues pruned to eliminate duplicates Z: 32 9.736 1.640 0.552 0.545 0.774 0.355 CB 0.849 32 residues pruned to eliminate duplicates Z: 9 6.175 1.738 0.632 0.878 1.000 0.500 CB 0.558 9 residues pruned to eliminate duplicates Z: 24 10.988 1.721 0.581 0.496 0.957 0.652 CB 0.883 33 residues pruned to eliminate duplicates Z: 10 5.202 1.718 0.911 0.570 0.778 0.556 CB 0.634 10 residues pruned to eliminate duplicates Z: 16 6.112 1.711 0.438 0.192 0.867 0.533 CB 1.069 16 residues pruned to eliminate duplicates Z: 11 4.342 1.687 0.434 0.110 0.900 0.500 CB 1.034 11 residues pruned to eliminate duplicates Z: 8 3.895 1.744 0.094 0.264 0.714 0.286 N 1.414 8 residues pruned to eliminate duplicates Z: 9 4.821 1.753 0.438 0.176 0.750 0.500 CB 1.334 9 residues pruned to eliminate duplicates Z: 9 4.575 1.756 0.388 0.231 0.750 0.750 CB 1.210 9 residues pruned to eliminate duplicates Z: 8 5.177 1.732 0.255 0.325 0.857 0.571 CB 1.273 10 residues pruned to eliminate duplicates Z: 16 13.608 1.650 0.597 0.703 0.933 0.667 O 1.188 17 residues pruned to eliminate duplicates Z: 12 14.380 1.807 0.903 0.805 0.909 0.545 CB 1.062 12 residues pruned to eliminate duplicates Z: 10 5.399 1.609 0.517 0.345 0.778 0.222 CB 1.123 10 residues pruned to eliminate duplicates Z: 14 8.794 1.753 0.549 0.574 0.846 0.692 CB 0.988 14 residues pruned to eliminate duplicates Z: 20 13.356 1.699 0.766 0.640 0.789 0.474 CB 1.134 19 residues pruned to eliminate duplicates Z: 15 20.149 1.786 0.955 0.886 1.000 0.857 CB 1.113 17 residues pruned to eliminate duplicates Z: 18 14.289 1.635 0.691 0.783 0.941 0.588 CB 1.038 18 residues pruned to eliminate duplicates Z: 18 12.367 1.731 0.615 0.659 0.882 0.588 CB 1.049 18 residues pruned to eliminate duplicates Z: 14 17.193 1.795 1.004 0.784 0.923 0.923 CB 1.118 14 residues pruned to eliminate duplicates Z: 16 11.827 1.674 0.589 0.826 0.867 0.667 CB 0.999 16 residues pruned to eliminate duplicates Z: 18 7.746 1.723 0.615 0.648 0.941 0.471 CB 0.625 18 residues pruned to eliminate duplicates Z: 11 7.792 1.718 0.875 0.413 0.800 0.500 CB 1.047 11 residues pruned to eliminate duplicates Z: 9 3.317 1.609 0.645 0.508 0.750 0.625 CB 0.586 9 residues pruned to eliminate duplicates Z: 8 8.243 1.765 0.875 0.834 1.000 0.429 CB 0.706 8 residues pruned to eliminate duplicates Z: 11 14.368 1.939 0.651 0.638 0.900 0.600 N 1.385 9 residues pruned to eliminate duplicates Z: 18 20.701 1.865 0.514 0.837 0.941 0.824 CB 1.413 18 residues pruned to eliminate duplicates Z: 20 21.186 1.916 0.741 0.768 0.947 0.474 CB 1.214 20 residues pruned to eliminate duplicates Z: 13 7.563 1.854 0.267 0.376 1.000 0.417 CB 1.060 13 residues pruned to eliminate duplicates Z: 19 25.596 1.938 0.723 0.839 1.000 0.722 CB 1.349 19 residues pruned to eliminate duplicates Z: 23 19.998 1.854 0.707 0.703 0.909 0.545 CB 1.232 23 residues pruned to eliminate duplicates Z: 19 19.915 1.870 0.773 0.777 0.944 0.556 CB 1.174 18 residues pruned to eliminate duplicates Z: 18 18.288 1.804 0.921 0.795 0.882 0.235 CB 1.120 18 residues pruned to eliminate duplicates Z: 20 27.290 1.872 0.753 0.864 1.000 0.526 CB 1.399 21 residues pruned to eliminate duplicates Z: 20 26.062 1.782 0.848 0.861 1.000 0.474 CB 1.333 20 residues pruned to eliminate duplicates Z: 25 11.169 1.653 0.763 0.381 0.833 0.375 CB 1.066 25 residues pruned to eliminate duplicates Z: 19 18.364 1.784 0.866 0.679 0.889 0.444 CB 1.240 18 residues pruned to eliminate duplicates Z: 20 24.001 1.745 0.884 0.863 1.000 0.684 CB 1.228 20 residues pruned to eliminate duplicates Z: 20 22.756 1.902 0.878 0.792 0.895 0.789 CB 1.264 20 residues pruned to eliminate duplicates Z: 11 13.623 1.676 0.982 0.806 0.900 0.500 CB 1.103 11 residues pruned to eliminate duplicates Z: 20 10.562 1.587 0.820 0.466 0.842 0.474 CB 1.031 20 residues pruned to eliminate duplicates Z: 12 14.685 1.838 0.948 0.638 0.818 0.545 CB 1.329 12 residues pruned to eliminate duplicates Z: 15 11.968 1.703 0.762 0.563 0.857 0.571 CB 1.170 15 residues pruned to eliminate duplicates Z: 32 32.635 1.985 0.832 0.686 0.935 0.677 CB 1.454 32 residues pruned to eliminate duplicates Z: 32 24.125 1.882 0.718 0.608 0.935 0.645 CB 1.293 33 residues pruned to eliminate duplicates Z: 6 3.732 1.529 0.699 0.294 1.000 0.400 CB 0.809 6 residues pruned to eliminate duplicates Z: 26 20.608 1.927 0.660 0.629 0.880 0.520 CB 1.298 26 residues pruned to eliminate duplicates Z: 56 28.932 1.867 0.770 0.557 0.855 0.400 CB 1.307 56 residues pruned to eliminate duplicates Z: 24 23.163 2.019 0.753 0.596 0.826 0.652 CB 1.508 24 residues pruned to eliminate duplicates Z: 33 24.195 1.919 0.719 0.581 0.875 0.469 CB 1.371 33 residues pruned to eliminate duplicates Z: 24 22.332 1.979 0.690 0.607 0.913 0.565 CB 1.378 24 residues pruned to eliminate duplicates Z: 43 38.653 1.988 0.843 0.696 0.976 0.667 CB 1.394 42 residues pruned to eliminate duplicates Z: 14 30.927 2.061 0.961 0.876 0.923 0.692 CB 1.671 14 residues pruned to eliminate duplicates Z: 31 30.178 1.954 0.919 0.631 0.967 0.567 CB 1.345 31 residues pruned to eliminate duplicates Z: 31 27.052 1.962 0.908 0.581 0.900 0.400 CB 1.356 31 residues pruned to eliminate duplicates Z: 41 25.713 1.941 0.830 0.589 0.825 0.575 CB 1.274 41 residues pruned to eliminate duplicates Z: 31 27.868 1.968 0.951 0.594 0.900 0.567 CB 1.346 31 residues pruned to eliminate duplicates Z: 29 28.840 2.017 0.963 0.629 0.857 0.643 CB 1.423 29 residues pruned to eliminate duplicates Z: 32 26.659 1.955 0.992 0.596 0.871 0.452 CB 1.288 32 residues pruned to eliminate duplicates Z: 40 31.631 1.878 0.965 0.634 0.897 0.590 CB 1.349 40 residues pruned to eliminate duplicates Z: 31 26.412 1.938 0.934 0.614 0.867 0.533 CB 1.333 31 residues pruned to eliminate duplicates Z: 44 34.442 1.957 0.887 0.671 0.907 0.535 CB 1.339 44 residues pruned to eliminate duplicates Z: 17 30.094 2.113 1.023 0.812 0.875 0.438 CB 1.533 17 residues pruned to eliminate duplicates Z: 30 29.321 1.988 0.857 0.630 0.931 0.655 CB 1.402 30 residues pruned to eliminate duplicates Z: 30 30.491 1.935 1.033 0.613 0.862 0.655 CB 1.501 30 residues pruned to eliminate duplicates Z: 9 5.646 1.491 0.366 0.617 0.875 0.375 CB 1.004 7 residues pruned to eliminate duplicates Z: 9 7.352 1.416 0.577 0.696 1.000 0.625 CB 0.974 9 residues pruned to eliminate duplicates Z: 12 5.759 1.428 0.560 0.692 0.909 0.818 CB 0.719 9 residues pruned to eliminate duplicates Z: 10 7.336 1.394 0.818 0.775 1.000 0.667 CB 0.756 9 residues pruned to eliminate duplicates Z: 7 2.502 1.382 0.259 0.456 0.833 0.167 CB 0.737 7 residues pruned to eliminate duplicates Z: 6 3.908 1.470 0.529 0.293 1.000 0.200 CB 0.981 6 residues pruned to eliminate duplicates Z: 8 2.729 1.557 0.204 0.211 0.857 0.143 CB 0.903 8 residues pruned to eliminate duplicates 6 1.867 1.308 0.034 0.448 0.600 0.400 N 1.085 ? 412 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 10 D: 8 E: 6 F: 16 G: 28 H: 11 I: 10 J: 60 K: 21 L: 19 M: 12 N: 16 O: 15 P: 81 Q: 11 R: 61 S: 6 T: 8 CC for partial structure against native data = 32.64 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.434, Connect. = 0.665 for dens.mod. cycle 1 = 0.306, Contrast = 0.501, Connect. = 0.690 for dens.mod. cycle 2 = 0.307, Contrast = 0.581, Connect. = 0.720 for dens.mod. cycle 3 = 0.307, Contrast = 0.583, Connect. = 0.722 for dens.mod. cycle 4 = 0.307, Contrast = 0.593, Connect. = 0.726 for dens.mod. cycle 5 = 0.307, Contrast = 0.593, Connect. = 0.728 for dens.mod. cycle 6 = 0.307, Contrast = 0.598, Connect. = 0.730 for dens.mod. cycle 7 = 0.307, Contrast = 0.598, Connect. = 0.732 for dens.mod. cycle 8 = 0.307, Contrast = 0.599, Connect. = 0.733 for dens.mod. cycle 9 = 0.307, Contrast = 0.598, Connect. = 0.734 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.77 - 4.55 - 3.96 - 3.59 - 3.33 - 3.13 - 2.97 - 2.83 - 2.69 - 2.50 0.682 0.724 0.725 0.709 0.686 0.646 0.603 0.633 0.666 0.553 0.811 0.875 0.866 0.862 0.838 0.804 0.759 0.807 0.863 0.752 N 2285 2300 2290 2285 2250 2258 2270 2339 2276 2198 Estimated mean FOM = 0.663 Pseudo-free CC = 67.22 % Best trace (cycle 2 with CC 35.91%) was saved as ./1vr0-2.5-parrot-noncs/1vr0-2.5-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.4 - Setup, data input and phasing 7.1 - FFTs and peak-searches 10.0 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 517.5 - Tripeptide search 2457.1 - Chain tracing 0.0 - NCS analysis 18.7 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 01:38:51 Total time: 3011.52 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 50.48 Used memory is bytes: 25130152