null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 19:42:48 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./1vlu-3.0-parrot-mrncs/1vlu-3.0-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./1vlu-3.0-parrot-mrncs/1vlu-3.0-parrot-mrncs.ins Phases from ./1vlu-3.0-parrot-mrncs/1vlu-3.0-parrot-mrncs.phi Native data from ./1vlu-3.0-parrot-mrncs/1vlu-3.0-parrot-mrncs.hkl Listing output to ./1vlu-3.0-parrot-mrncs/1vlu-3.0-parrot-mrncs.lst Phases output to ./1vlu-3.0-parrot-mrncs/1vlu-3.0-parrot-mrncs.phs Poly-Ala trace output to ./1vlu-3.0-parrot-mrncs/1vlu-3.0-parrot-mrncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: C 2 2 21 Allowed origin shift code: 5 29837 Reflections read from file ./1vlu-3.0-parrot-mrncs/1vlu-3.0-parrot-mrncs.phi 29837 Reflections read from file ./1vlu-3.0-parrot-mrncs/1vlu-3.0-parrot-mrncs.hkl 29837 Unique data, highest resolution = 3.000 Angstroms Anisotropic scaling: intensities multiplied by -0.000335h^2 +0.000064k^2 +0.000274l^2 +0.000000kl +0.000000hl +0.000000hk 25 Reflections with d > 3.200 and 0 in range 3.200 > d > 3.000 added Density sharpening factor set to 0.00 Fourier grid = 128 x 256 x 32 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 16 Extra Fourier layers will be generated <|E^2-1|> = 0.754 = 0.277, Contrast = 0.438, Connect. = 0.634 for dens.mod. cycle 1 = 0.287, Contrast = 0.501, Connect. = 0.632 for dens.mod. cycle 2 = 0.299, Contrast = 0.663, Connect. = 0.681 for dens.mod. cycle 3 = 0.300, Contrast = 0.732, Connect. = 0.700 for dens.mod. cycle 4 = 0.300, Contrast = 0.809, Connect. = 0.716 for dens.mod. cycle 5 = 0.300, Contrast = 0.863, Connect. = 0.727 for dens.mod. cycle 6 = 0.300, Contrast = 0.900, Connect. = 0.735 for dens.mod. cycle 7 = 0.300, Contrast = 0.924, Connect. = 0.741 for dens.mod. cycle 8 = 0.300, Contrast = 0.941, Connect. = 0.744 for dens.mod. cycle 9 = 0.300, Contrast = 0.951, Connect. = 0.747 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2309 peaks > 0.5 sigma used to seed fragment search Space for about 1615 unique residues taking solvent into account 594 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 9.019 1.823 0.206 0.643 1.000 0.571 CB 1.355 B: 13 4.578 1.703 0.481 0.207 0.583 0.250 CB 1.270 C: 12 6.955 1.945 0.247 0.312 0.818 0.364 CB 1.302 D: 18 11.056 1.848 0.632 0.396 0.824 0.412 CB 1.205 E: 17 10.308 1.726 0.594 0.358 0.812 0.500 CB 1.344 F: 7 7.323 1.831 0.628 0.341 0.833 0.667 N 1.431 G: 13 5.828 1.797 0.333 0.252 0.667 0.167 CB 1.401 H: 22 26.393 1.824 0.849 0.819 0.905 0.667 O 1.432 I: 6 5.184 1.802 0.608 0.428 0.600 0.400 N 1.437 J: 8 6.847 1.767 0.504 0.416 0.857 0.571 CB 1.241 K: 14 5.048 1.786 0.589 0.294 0.615 0.385 CB 1.009 L: 13 4.566 1.838 0.300 0.159 0.667 0.250 CB 1.256 M: 10 6.202 1.670 0.640 0.457 0.778 0.444 CB 1.014 N: 16 13.916 1.905 0.735 0.315 0.867 0.467 N 1.538 17 residues pruned to eliminate duplicates O: 12 14.286 1.958 0.667 0.465 0.818 0.636 O 1.672 12 residues pruned to eliminate duplicates P: 18 9.209 1.702 0.710 0.392 0.706 0.412 CB 1.219 18 residues pruned to eliminate duplicates Q: 8 6.733 1.735 0.410 0.437 0.714 0.571 O 1.553 R: 16 13.596 1.808 0.628 0.508 0.800 0.467 O 1.479 S: 26 12.394 1.769 0.758 0.338 0.640 0.320 O 1.486 T: 15 7.853 1.859 0.404 0.219 0.786 0.429 CB 1.423 12 residues pruned to eliminate duplicates U: 14 6.600 1.814 0.565 0.187 0.692 0.538 CB 1.356 20 residues pruned to eliminate duplicates V: 8 8.205 1.688 0.774 0.592 0.857 0.429 CB 1.107 W: 6 3.270 1.734 -0.234 0.452 0.800 0.600 C 1.445 X: 16 7.028 1.827 0.431 0.222 0.733 0.467 CB 1.311 13 residues pruned to eliminate duplicates Y: 7 9.570 1.690 0.842 0.764 0.667 0.500 N 1.489 Z: 18 10.923 1.586 0.916 0.332 0.824 0.471 N 1.272 Z: 9 3.947 1.766 0.381 0.185 0.625 0.375 CB 1.335 9 residues pruned to eliminate duplicates Z: 11 11.298 1.634 0.512 0.785 0.900 0.800 N 1.250 Z: 14 8.280 1.667 0.734 0.346 0.692 0.462 N 1.357 Z: 14 7.503 1.839 0.397 0.303 0.846 0.462 CB 1.193 Z: 8 5.322 1.898 0.207 0.485 0.571 0.571 O 1.559 Z: 6 5.623 1.818 0.509 0.295 0.800 0.600 O 1.441 Z: 11 4.727 1.692 0.367 0.393 0.600 0.400 CB 1.206 Z: 18 25.542 1.870 1.050 0.769 0.882 0.471 CB 1.443 21 residues pruned to eliminate duplicates Z: 19 13.473 1.790 0.511 0.572 0.889 0.500 CB 1.233 Z: 16 14.718 1.772 0.930 0.780 0.667 0.467 CB 1.303 Z: 16 12.202 1.791 0.696 0.627 1.000 0.533 CB 0.920 Z: 18 17.315 1.893 0.670 0.523 0.882 0.647 CB 1.471 Z: 6 7.352 1.801 0.053 0.599 1.000 0.600 C 1.578 Z: 11 21.299 1.766 1.017 0.859 1.000 0.800 CB 1.392 11 residues pruned to eliminate duplicates Z: 7 9.126 1.692 0.423 0.618 1.000 0.667 O 1.383 Z: 21 17.995 1.796 0.686 0.752 0.800 0.500 CB 1.326 21 residues pruned to eliminate duplicates Z: 9 3.979 1.730 0.197 0.298 0.750 0.500 CB 1.135 Z: 15 8.943 1.721 0.634 0.542 0.714 0.071 N 1.142 Z: 9 18.978 1.772 1.179 0.803 1.000 0.500 CB 1.334 Z: 7 9.204 1.676 1.000 0.732 0.667 0.667 O 1.365 7 residues pruned to eliminate duplicates Z: 14 8.200 1.644 0.253 0.435 1.000 0.462 CB 1.180 14 residues pruned to eliminate duplicates Z: 15 9.614 1.765 0.538 0.395 0.786 0.429 CB 1.346 16 residues pruned to eliminate duplicates Z: 9 4.001 1.531 0.322 0.610 0.625 0.250 CB 1.007 Z: 8 8.540 1.850 0.604 0.313 0.857 0.429 O 1.561 Z: 8 8.398 1.826 0.633 0.541 0.714 0.571 CB 1.433 Z: 7 4.505 1.812 0.488 0.523 0.667 0.500 CB 1.000 8 residues pruned to eliminate duplicates Z: 14 10.964 1.856 0.714 0.447 0.692 0.538 CB 1.458 14 residues pruned to eliminate duplicates Z: 13 12.770 1.867 0.710 0.411 0.833 0.417 N 1.522 8 residues pruned to eliminate duplicates Z: 10 6.095 1.573 0.183 0.495 0.889 0.556 N 1.235 Z: 8 8.424 1.685 0.528 0.534 0.857 0.714 CB 1.394 Z: 7 6.377 1.634 0.490 0.664 0.833 0.500 CB 1.102 Z: 15 16.724 1.714 0.794 0.822 1.000 0.786 CB 1.100 Z: 14 13.125 1.862 0.604 0.535 0.923 0.769 CB 1.276 Z: 8 7.554 1.780 0.535 0.422 0.857 0.429 CB 1.323 6 residues pruned to eliminate duplicates Z: 16 17.890 1.673 1.010 0.848 0.933 0.667 CB 1.092 Z: 8 4.852 1.805 0.409 0.319 0.714 0.571 O 1.233 10 residues pruned to eliminate duplicates Z: 10 4.755 1.663 0.452 0.334 0.667 0.333 CB 1.181 Z: 9 6.046 1.514 0.571 0.787 0.875 0.500 CB 0.798 9 residues pruned to eliminate duplicates Z: 6 8.401 1.798 0.684 0.548 1.000 0.600 CB 1.184 Z: 9 6.485 1.797 0.715 0.305 0.625 0.375 N 1.479 9 residues pruned to eliminate duplicates Z: 9 8.095 1.775 0.651 0.377 0.750 0.500 N 1.485 8 residues pruned to eliminate duplicates 6 1.889 1.742 0.242 0.289 0.400 0.400 N 1.238 ? Z: 6 3.180 1.672 0.631 0.284 0.600 0.400 CB 1.108 6 0.416 1.625 -0.508 0.100 0.800 0.600 CB 0.485 ? Z: 15 13.702 1.678 0.861 0.821 0.714 0.286 CB 1.243 8 residues pruned to eliminate duplicates Z: 6 13.396 2.008 0.475 0.738 1.000 0.800 CB 1.635 Z: 16 6.519 1.761 0.344 0.438 0.733 0.467 CB 1.034 17 residues pruned to eliminate duplicates Z: 8 10.722 1.741 0.540 0.574 1.000 0.857 N 1.407 8 residues pruned to eliminate duplicates Z: 6 2.596 1.725 0.454 0.478 0.800 0.800 CB 0.591 Z: 19 31.653 1.870 1.002 0.857 0.944 0.833 O 1.555 19 residues pruned to eliminate duplicates Z: 6 2.859 1.649 0.506 0.329 0.600 0.400 N 1.036 Z: 17 11.206 1.580 0.843 0.733 0.875 0.375 CB 0.891 12 residues pruned to eliminate duplicates Z: 11 5.143 1.635 0.480 0.183 0.700 0.300 CB 1.406 Z: 18 4.809 1.519 0.523 0.200 0.706 0.353 CB 1.020 Z: 11 6.198 1.670 0.447 0.194 1.000 0.600 CB 1.169 Z: 6 4.468 1.742 0.536 0.482 0.600 0.600 O 1.268 Z: 8 5.806 1.806 0.356 0.491 0.714 0.714 CB 1.266 8 residues pruned to eliminate duplicates Z: 8 4.054 1.650 0.169 0.405 0.714 0.571 N 1.228 Z: 7 5.044 1.357 1.097 0.501 0.833 0.667 CB 0.868 Z: 14 9.826 1.800 0.346 0.428 0.769 0.538 O 1.575 9 residues pruned to eliminate duplicates Z: 9 7.796 1.736 0.157 0.633 0.875 0.875 O 1.385 17 residues pruned to eliminate duplicates Z: 6 3.381 1.518 0.721 0.559 0.800 0.400 CB 0.683 Z: 16 14.830 1.709 0.813 0.780 0.667 0.400 CB 1.448 19 residues pruned to eliminate duplicates Z: 16 15.597 1.701 0.568 0.771 0.933 0.667 O 1.273 Z: 6 2.395 1.709 0.318 0.257 0.800 0.600 CB 0.785 Z: 10 5.208 1.617 0.526 0.247 0.778 0.444 CB 1.211 Z: 8 10.091 1.629 0.959 0.732 0.857 0.857 O 1.132 Z: 13 5.267 1.729 0.507 0.420 0.500 0.167 CB 1.268 13 residues pruned to eliminate duplicates Z: 11 13.682 1.709 0.713 0.848 0.900 0.700 CB 1.218 Z: 8 3.152 1.453 0.621 0.252 0.714 0.286 CB 0.942 Z: 9 13.507 1.751 0.950 0.862 0.875 0.750 CB 1.174 6 residues pruned to eliminate duplicates Z: 9 4.917 1.517 0.559 0.483 1.000 0.750 CB 0.748 Z: 8 6.205 1.555 0.668 0.370 0.857 0.429 CB 1.213 8 residues pruned to eliminate duplicates Z: 21 24.235 1.868 0.819 0.808 0.900 0.600 CB 1.355 23 residues pruned to eliminate duplicates Z: 9 7.749 1.751 0.118 0.597 0.875 0.375 CB 1.458 Z: 6 3.412 1.543 0.949 0.349 0.600 0.200 CB 0.996 Z: 8 11.882 1.740 0.608 0.879 1.000 0.857 CB 1.164 3 residues pruned to eliminate duplicates Z: 13 16.754 1.824 0.709 0.792 0.833 0.583 CB 1.441 Z: 19 21.399 1.837 0.802 0.776 0.833 0.667 O 1.433 19 residues pruned to eliminate duplicates Z: 14 6.953 1.629 0.659 0.255 0.692 0.462 CB 1.364 13 residues pruned to eliminate duplicates Z: 8 6.463 1.711 0.398 0.550 0.857 0.571 CB 1.135 Z: 14 8.648 1.656 0.662 0.743 0.846 0.538 CB 0.828 13 residues pruned to eliminate duplicates Z: 13 9.501 1.703 0.571 0.868 0.917 0.833 CB 0.818 13 residues pruned to eliminate duplicates Z: 7 7.486 1.683 0.492 0.469 0.833 0.500 CB 1.507 7 residues pruned to eliminate duplicates Z: 7 9.183 1.772 0.755 0.818 0.667 0.667 O 1.372 7 residues pruned to eliminate duplicates Z: 6 5.278 1.899 0.271 0.437 1.000 0.800 CB 1.044 Z: 10 8.197 1.558 0.443 0.762 1.000 0.444 N 0.963 Z: 7 3.564 1.597 0.328 0.701 0.667 0.667 CB 0.856 Z: 10 21.890 1.845 0.956 0.850 1.000 0.889 CB 1.498 10 residues pruned to eliminate duplicates Z: 16 5.585 1.772 0.157 0.220 0.667 0.267 N 1.466 Z: 11 7.171 1.727 0.271 0.655 0.700 0.600 CB 1.279 Z: 15 9.443 1.669 0.384 0.393 0.857 0.571 N 1.428 Z: 7 6.531 1.857 0.337 0.602 0.833 0.667 O 1.169 7 residues pruned to eliminate duplicates Z: 15 5.995 1.505 0.597 0.285 0.714 0.429 N 1.189 Z: 11 5.964 1.581 0.831 0.491 0.600 0.400 CB 1.096 10 residues pruned to eliminate duplicates Z: 6 7.126 1.863 0.226 0.485 1.000 0.600 CB 1.416 Z: 9 11.187 1.755 0.584 0.829 0.875 0.750 O 1.224 9 residues pruned to eliminate duplicates Z: 13 11.667 1.689 0.626 0.519 0.833 0.500 N 1.444 Z: 8 4.502 1.605 0.268 0.357 0.857 0.429 CB 1.138 Z: 12 9.328 1.705 0.756 0.482 0.818 0.364 CB 1.169 Z: 12 14.301 1.668 0.768 0.743 0.909 0.636 CB 1.294 12 residues pruned to eliminate duplicates Z: 14 8.176 1.550 0.402 0.502 0.846 0.385 CB 1.231 Z: 12 3.913 1.590 0.631 0.311 0.455 0.273 N 1.234 Z: 10 6.822 1.503 0.507 0.776 0.778 0.667 CB 1.011 Z: 17 12.954 1.651 0.668 0.844 0.750 0.375 CB 1.166 Z: 12 10.010 1.692 0.424 0.788 0.818 0.636 CB 1.188 Z: 23 26.858 1.796 0.806 0.804 1.000 0.682 CB 1.354 21 residues pruned to eliminate duplicates Z: 6 6.613 1.808 0.310 0.619 1.000 0.600 CB 1.116 Z: 10 5.554 1.567 0.552 0.367 0.778 0.556 O 1.128 Z: 7 4.026 1.505 0.893 0.243 0.667 0.500 CB 1.165 Z: 6 4.559 1.754 0.925 0.521 0.800 0.800 CB 0.739 6 0.912 1.262 0.015 0.290 0.800 0.600 CB 0.504 ? Z: 8 8.129 1.521 0.806 0.799 0.714 0.714 CB 1.205 7 residues pruned to eliminate duplicates Z: 10 8.522 1.827 0.668 0.390 0.889 0.444 CB 1.178 Z: 10 15.822 1.745 0.689 0.891 1.000 0.778 N 1.287 11 residues pruned to eliminate duplicates Z: 7 3.192 1.703 0.304 0.348 0.667 0.500 CB 1.038 8 residues pruned to eliminate duplicates Z: 17 6.743 1.491 0.494 0.726 0.750 0.438 CB 0.823 23 residues pruned to eliminate duplicates Z: 9 7.296 1.675 0.298 0.512 0.875 0.500 N 1.340 Z: 9 9.725 1.783 0.388 0.739 0.750 0.625 CB 1.495 9 residues pruned to eliminate duplicates Z: 10 4.197 1.486 0.293 0.177 0.889 0.444 CB 1.210 10 residues pruned to eliminate duplicates Z: 12 8.770 1.759 0.556 0.482 0.909 0.818 CB 1.082 12 residues pruned to eliminate duplicates Z: 7 10.166 1.744 0.523 0.865 1.000 1.000 O 1.145 Z: 9 9.199 1.727 0.449 0.519 0.875 0.750 N 1.457 9 residues pruned to eliminate duplicates Z: 8 8.068 1.887 0.331 0.488 0.857 0.714 CB 1.433 Z: 8 2.740 1.576 -0.139 0.442 0.714 0.571 CB 1.135 8 residues pruned to eliminate duplicates Z: 9 6.671 1.630 0.244 0.472 0.875 0.500 CB 1.368 Z: 15 16.797 1.708 0.716 0.827 1.000 0.714 CB 1.154 13 residues pruned to eliminate duplicates Z: 6 2.592 1.546 0.190 0.296 0.800 0.600 CB 0.990 Z: 19 21.764 1.751 0.801 0.863 0.944 0.722 CB 1.264 21 residues pruned to eliminate duplicates Z: 6 10.663 1.962 0.559 0.531 1.000 0.600 O 1.513 7 residues pruned to eliminate duplicates Z: 10 7.542 1.701 0.213 0.420 0.889 0.556 N 1.490 Z: 13 6.767 1.704 0.204 0.540 0.667 0.583 CB 1.373 13 residues pruned to eliminate duplicates Z: 11 15.285 1.725 0.680 0.859 1.000 0.800 O 1.227 11 residues pruned to eliminate duplicates Z: 8 7.946 1.637 0.680 0.467 0.857 0.571 CB 1.317 Z: 9 13.369 1.705 0.722 0.730 1.000 0.500 CB 1.309 9 residues pruned to eliminate duplicates Z: 7 8.167 1.711 0.172 0.826 1.000 0.833 O 1.254 Z: 11 4.186 1.432 0.422 0.367 0.800 0.300 CB 0.938 Z: 8 5.446 1.649 1.054 0.477 0.571 0.429 CB 1.088 Z: 9 4.393 1.601 0.408 0.500 0.750 0.625 CB 0.918 Z: 14 14.374 1.825 0.649 0.769 0.846 0.769 O 1.234 14 residues pruned to eliminate duplicates Z: 10 9.731 1.776 0.501 0.535 1.000 0.778 CB 1.175 11 residues pruned to eliminate duplicates Z: 6 3.503 1.681 0.315 0.370 0.800 0.600 CB 1.019 6 1.477 1.319 0.474 0.300 0.800 0.600 CB 0.531 ? Z: 6 4.825 1.393 0.382 0.666 0.800 0.800 N 1.202 Z: 7 5.116 1.759 0.350 0.250 1.000 0.333 N 1.173 Z: 19 18.044 1.780 0.565 0.785 0.833 0.778 CB 1.426 19 residues pruned to eliminate duplicates Z: 9 6.864 1.388 0.946 0.658 0.750 0.500 O 1.034 Z: 6 2.539 1.410 0.362 0.422 0.600 0.400 CB 1.069 Z: 10 7.021 1.660 0.356 0.471 0.778 0.444 O 1.376 8 residues pruned to eliminate duplicates Z: 24 16.775 1.757 0.798 0.635 0.783 0.478 CB 1.246 24 residues pruned to eliminate duplicates Z: 7 3.895 1.212 0.379 0.539 1.000 0.833 O 0.916 Z: 19 14.111 1.620 0.530 0.703 1.000 0.500 O 1.116 17 residues pruned to eliminate duplicates Z: 8 8.399 1.497 0.761 0.797 0.857 0.714 CB 1.083 Z: 11 12.903 1.776 0.781 0.705 0.700 0.600 O 1.530 12 residues pruned to eliminate duplicates Z: 7 3.705 1.664 0.283 0.390 0.667 0.333 CB 1.194 Z: 13 5.743 1.615 0.718 0.447 0.833 0.500 CB 0.757 9 residues pruned to eliminate duplicates Z: 9 3.720 1.457 0.598 0.232 0.625 0.375 N 1.234 Z: 16 8.426 1.577 0.607 0.518 0.733 0.333 CB 1.149 13 residues pruned to eliminate duplicates Z: 20 21.002 1.742 0.968 0.882 0.895 0.579 CB 1.136 20 residues pruned to eliminate duplicates Z: 16 14.943 1.765 0.690 0.744 0.867 0.667 O 1.200 29 residues pruned to eliminate duplicates Z: 8 3.186 1.480 0.957 0.388 0.857 0.429 CB 0.546 Z: 15 6.886 1.615 0.405 0.476 0.714 0.286 CB 1.164 10 residues pruned to eliminate duplicates Z: 7 4.326 1.857 0.441 0.340 0.667 0.333 CB 1.179 Z: 10 17.394 1.804 0.803 0.916 1.000 0.889 CB 1.259 9 residues pruned to eliminate duplicates Z: 6 3.352 1.748 0.292 0.504 0.600 0.400 CB 1.102 7 residues pruned to eliminate duplicates Z: 8 4.114 1.612 0.371 0.583 0.857 0.714 CB 0.758 Z: 12 4.406 1.603 0.823 0.395 0.818 0.545 CB 0.621 Z: 11 6.936 1.659 0.557 0.370 0.700 0.500 CB 1.394 6 0.959 1.364 0.498 0.151 0.600 0.200 CB 0.538 ? Z: 9 3.631 1.671 -0.120 0.263 0.875 0.500 CB 1.308 Z: 8 2.550 1.625 0.230 0.325 0.571 0.286 CB 1.023 Z: 10 6.556 1.459 0.512 0.591 0.778 0.444 O 1.167 Z: 10 4.871 1.652 0.011 0.361 0.889 0.444 CB 1.271 8 residues pruned to eliminate duplicates Z: 18 11.473 1.654 0.899 0.535 0.647 0.353 CB 1.323 18 residues pruned to eliminate duplicates Z: 12 3.067 1.406 0.459 0.270 0.636 0.364 CB 0.919 Z: 6 7.729 1.721 0.361 0.656 1.000 1.000 N 1.276 Z: 7 2.296 1.620 0.266 0.749 0.667 0.500 CB 0.549 Z: 8 6.771 1.577 0.474 0.408 0.857 0.714 N 1.414 8 residues pruned to eliminate duplicates Z: 9 4.269 1.678 0.532 0.309 0.500 0.375 N 1.452 Z: 14 8.402 1.671 0.476 0.361 0.846 0.538 CB 1.297 9 residues pruned to eliminate duplicates Z: 22 6.213 1.693 0.251 0.308 0.667 0.381 CB 1.189 11 residues pruned to eliminate duplicates Z: 6 2.057 1.533 0.222 0.444 0.600 0.400 CB 0.867 Z: 7 3.240 1.518 0.539 0.273 0.667 0.500 C 1.098 Z: 7 3.295 1.520 0.353 0.315 0.833 0.833 C 0.963 Z: 12 11.003 1.703 0.828 0.544 0.818 0.455 CB 1.247 Z: 10 9.070 1.821 0.636 0.538 0.667 0.444 N 1.466 10 residues pruned to eliminate duplicates Z: 8 6.441 1.691 0.486 0.560 0.857 0.571 CB 1.066 Z: 12 7.763 1.847 0.859 0.763 0.909 0.727 CB 0.594 11 residues pruned to eliminate duplicates 7 1.835 1.376 0.388 0.283 0.500 0.500 N 1.001 ? Z: 6 2.831 1.569 0.137 0.174 0.800 0.400 CB 1.316 6 residues pruned to eliminate duplicates Z: 11 4.239 1.606 0.160 0.378 0.800 0.400 CB 1.025 8 residues pruned to eliminate duplicates Z: 18 18.188 1.717 0.875 0.751 0.882 0.588 CB 1.241 15 residues pruned to eliminate duplicates Z: 6 2.663 1.414 0.408 0.564 0.800 0.600 N 0.703 Z: 15 7.558 1.783 0.495 0.337 0.786 0.571 CB 1.153 6 residues pruned to eliminate duplicates Z: 9 5.172 1.738 0.680 0.421 0.750 0.625 CB 0.907 Z: 8 10.253 1.824 0.467 0.591 1.000 0.714 N 1.327 Z: 7 2.525 1.471 0.615 0.245 0.500 0.333 CB 1.164 Z: 11 8.592 1.802 0.680 0.761 0.700 0.300 CB 1.017 12 residues pruned to eliminate duplicates Z: 9 15.177 1.797 0.840 0.860 1.000 0.875 O 1.194 9 residues pruned to eliminate duplicates 6 1.588 1.648 0.377 0.290 0.400 0.400 N 0.990 ? Z: 9 4.576 1.487 0.676 0.375 0.750 0.375 CB 0.989 Z: 14 7.271 1.778 0.398 0.452 0.692 0.385 CB 1.231 7 residues pruned to eliminate duplicates Z: 10 4.164 1.500 0.299 0.307 0.778 0.222 N 1.135 Z: 15 17.154 1.737 0.829 0.800 0.857 0.786 O 1.294 11 residues pruned to eliminate duplicates Z: 12 13.006 1.816 0.932 0.535 0.727 0.455 CB 1.485 12 residues pruned to eliminate duplicates Z: 9 5.910 1.658 0.425 0.411 0.875 0.375 CB 1.110 7 residues pruned to eliminate duplicates Z: 6 2.884 1.409 0.188 0.693 0.600 0.400 CB 1.077 Z: 21 9.103 1.647 0.825 0.303 0.700 0.550 CB 1.205 16 residues pruned to eliminate duplicates Z: 12 12.837 1.621 0.889 0.843 0.909 0.727 CB 1.036 32 residues pruned to eliminate duplicates Z: 7 3.118 1.543 0.223 0.579 0.833 0.667 CB 0.750 Z: 8 12.933 1.572 1.021 0.823 0.857 0.857 N 1.357 6 residues pruned to eliminate duplicates Z: 11 8.657 1.737 0.428 0.268 0.900 0.400 N 1.597 11 residues pruned to eliminate duplicates Z: 9 8.595 1.640 0.801 0.543 0.750 0.375 N 1.315 17 residues pruned to eliminate duplicates Z: 10 5.060 1.614 0.195 0.401 0.778 0.333 CB 1.248 Z: 27 18.995 1.718 0.697 0.743 0.769 0.423 CB 1.336 27 residues pruned to eliminate duplicates Z: 9 6.841 1.598 0.696 0.716 0.625 0.375 CB 1.175 9 residues pruned to eliminate duplicates Z: 7 7.786 1.282 0.797 0.843 1.000 0.667 O 1.028 Z: 6 3.117 1.593 0.062 0.322 0.800 0.400 CB 1.253 6 0.475 1.309 0.802 0.427 0.600 0.600 CB 0.162 ? Z: 12 22.532 1.786 1.017 0.937 1.000 1.000 CB 1.313 12 residues pruned to eliminate duplicates Z: 11 9.058 1.657 0.700 0.822 0.800 0.300 CB 0.962 11 residues pruned to eliminate duplicates Z: 8 3.161 1.522 0.298 0.485 0.857 0.571 CB 0.716 Z: 7 7.340 1.740 0.562 0.524 0.833 0.500 CB 1.292 Z: 9 4.893 1.675 0.714 0.266 0.625 0.375 O 1.258 10 residues pruned to eliminate duplicates Z: 6 2.280 1.649 -0.075 0.425 0.800 0.600 CB 0.903 Z: 6 6.652 1.723 0.653 0.728 0.600 0.400 CB 1.417 6 residues pruned to eliminate duplicates Z: 6 5.528 1.686 0.132 0.337 1.000 0.600 N 1.547 Z: 8 3.987 1.637 0.508 0.413 0.714 0.571 CB 0.936 Z: 13 5.044 1.695 0.459 0.557 0.750 0.333 CB 0.743 Z: 6 4.551 1.628 0.459 0.506 1.000 0.600 CB 0.852 6 residues pruned to eliminate duplicates Z: 11 2.052 1.338 0.390 0.267 0.500 0.400 N 0.910 Z: 6 3.532 1.650 0.543 0.360 0.800 0.400 CB 0.902 Z: 6 8.906 1.830 0.718 0.405 1.000 0.400 N 1.399 Z: 13 11.138 1.474 0.802 0.803 0.917 0.583 CB 1.013 14 residues pruned to eliminate duplicates Z: 10 5.637 1.654 0.366 0.404 0.778 0.333 N 1.183 10 residues pruned to eliminate duplicates Z: 10 3.454 1.449 0.748 0.166 0.556 0.333 N 1.229 Z: 29 16.598 1.697 0.922 0.566 0.750 0.393 CB 1.203 29 residues pruned to eliminate duplicates Z: 11 4.073 1.596 0.212 0.289 0.700 0.200 N 1.206 Z: 8 3.666 1.596 0.333 0.263 0.857 0.429 CB 0.996 Z: 10 8.840 1.928 0.768 0.345 0.667 0.444 O 1.535 8 residues pruned to eliminate duplicates Z: 10 6.530 1.580 0.345 0.373 0.889 0.333 CB 1.319 Z: 14 12.749 1.650 0.826 0.661 0.846 0.462 O 1.194 14 residues pruned to eliminate duplicates Z: 9 9.999 1.473 0.987 0.797 0.875 0.875 CB 1.065 Z: 15 9.474 1.617 0.781 0.426 0.714 0.429 CB 1.329 15 residues pruned to eliminate duplicates Z: 6 8.806 1.630 0.611 0.787 0.800 0.800 CB 1.456 Z: 9 3.291 1.340 0.570 0.194 0.750 0.500 CB 1.062 Z: 9 3.121 1.552 1.096 0.440 0.500 0.500 CB 0.721 Z: 6 2.742 1.422 0.294 0.283 1.000 0.600 CB 0.851 Z: 16 5.227 1.538 0.489 0.274 0.600 0.400 CB 1.269 Z: 6 2.935 1.689 0.523 0.386 0.600 0.600 CB 0.961 Z: 9 6.720 1.912 0.299 0.334 0.750 0.500 CB 1.529 Z: 7 4.769 1.432 0.549 0.401 0.833 0.500 CB 1.169 Z: 8 2.330 1.534 0.827 0.121 0.429 0.429 N 1.180 Z: 20 20.649 1.777 0.911 0.828 0.895 0.842 CB 1.173 20 residues pruned to eliminate duplicates 6 1.389 1.507 0.884 0.407 0.800 0.400 CB 0.302 ? Z: 7 6.627 1.899 0.416 0.432 0.667 0.500 O 1.619 Z: 8 2.471 1.286 0.802 0.222 0.571 0.286 CB 0.977 Z: 7 11.600 1.818 0.755 0.543 0.833 0.667 CB 1.707 4 residues pruned to eliminate duplicates Z: 10 4.966 1.476 0.858 0.644 0.778 0.556 CB 0.678 10 residues pruned to eliminate duplicates Z: 19 10.319 1.737 0.521 0.455 0.667 0.389 CB 1.445 Z: 11 7.215 1.781 0.444 0.492 0.800 0.600 CB 1.118 Z: 21 12.470 1.676 0.497 0.769 0.850 0.600 CB 1.030 21 residues pruned to eliminate duplicates Z: 8 9.433 1.816 0.641 0.548 0.857 0.714 CB 1.332 Z: 18 15.377 1.676 0.729 0.796 0.824 0.647 O 1.206 18 residues pruned to eliminate duplicates Z: 19 10.437 1.826 0.623 0.362 0.667 0.278 CB 1.445 29 residues pruned to eliminate duplicates 7 1.719 1.545 0.016 0.248 0.667 0.500 O 0.897 ? Z: 8 4.936 1.603 -0.026 0.572 1.000 0.571 CB 1.115 Z: 6 2.576 1.484 0.483 0.489 0.600 0.400 CB 0.883 6 residues pruned to eliminate duplicates Z: 17 8.367 1.660 0.544 0.303 0.875 0.375 CB 1.161 8 residues pruned to eliminate duplicates Z: 11 10.675 1.724 0.505 0.755 0.900 0.900 CB 1.152 Z: 11 3.460 1.434 0.388 0.232 0.800 0.300 CB 0.939 Z: 6 6.897 1.656 0.979 0.594 1.000 0.600 CB 0.860 Z: 9 10.961 1.672 0.676 0.629 0.875 0.750 O 1.400 7 residues pruned to eliminate duplicates Z: 7 6.753 1.518 0.963 0.475 0.833 0.667 N 1.138 Z: 6 3.901 1.602 0.197 0.528 0.800 0.400 N 1.106 Z: 17 8.616 1.692 0.278 0.359 0.875 0.625 N 1.324 Z: 26 28.645 1.781 0.929 0.770 0.920 0.600 CB 1.428 37 residues pruned to eliminate duplicates Z: 14 6.580 1.548 0.600 0.292 0.923 0.538 CB 1.007 Z: 7 2.861 1.549 -0.207 0.460 0.833 0.500 CB 1.190 Z: 8 5.108 1.590 0.510 0.382 0.714 0.286 CB 1.276 8 residues pruned to eliminate duplicates 505 residues left after pruning, divided into chains as follows: A: 14 B: 8 C: 16 D: 17 E: 15 F: 23 G: 6 H: 10 I: 9 J: 12 K: 14 L: 6 M: 11 N: 21 O: 21 P: 18 Q: 10 R: 8 S: 15 T: 11 U: 14 V: 20 W: 26 X: 19 Y: 23 Z: 6 Z: 6 Z: 19 Z: 8 Z: 12 Z: 22 Z: 26 Z: 10 Z: 23 Z: 6 CC for partial structure against native data = 35.53 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.695, Connect. = 0.673 for dens.mod. cycle 1 = 0.300, Contrast = 0.800, Connect. = 0.702 for dens.mod. cycle 2 = 0.300, Contrast = 0.927, Connect. = 0.735 for dens.mod. cycle 3 = 0.300, Contrast = 0.941, Connect. = 0.736 for dens.mod. cycle 4 = 0.300, Contrast = 0.951, Connect. = 0.739 for dens.mod. cycle 5 = 0.300, Contrast = 0.953, Connect. = 0.739 for dens.mod. cycle 6 = 0.300, Contrast = 0.953, Connect. = 0.741 for dens.mod. cycle 7 = 0.300, Contrast = 0.950, Connect. = 0.742 for dens.mod. cycle 8 = 0.300, Contrast = 0.948, Connect. = 0.743 for dens.mod. cycle 9 = 0.300, Contrast = 0.944, Connect. = 0.743 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2305 peaks > 0.5 sigma used to seed fragment search Space for about 1615 unique residues taking solvent into account 527 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 12.578 1.903 0.548 0.354 0.722 0.389 CB 1.633 B: 16 17.564 1.925 0.476 0.849 0.867 0.667 O 1.365 C: 24 28.268 1.897 0.722 0.873 1.000 0.870 CB 1.315 16 residues pruned to eliminate duplicates D: 19 12.277 2.018 0.459 0.299 0.778 0.389 CB 1.582 E: 23 19.652 1.937 0.592 0.779 0.818 0.500 CB 1.299 23 residues pruned to eliminate duplicates F: 9 6.533 1.949 0.328 0.341 0.750 0.625 O 1.415 G: 24 30.153 1.990 0.650 0.828 1.000 0.739 CB 1.442 25 residues pruned to eliminate duplicates H: 16 17.820 2.117 0.790 0.424 0.800 0.667 CB 1.642 16 residues pruned to eliminate duplicates I: 21 23.859 2.061 0.426 0.880 0.950 0.850 CB 1.384 J: 14 11.424 1.814 0.379 0.422 1.000 0.615 CB 1.373 K: 7 6.938 1.841 1.000 0.405 0.667 0.500 CB 1.275 7 residues pruned to eliminate duplicates L: 8 11.631 2.039 0.589 0.597 0.857 0.571 CB 1.444 9 residues pruned to eliminate duplicates M: 11 5.226 1.793 0.119 0.384 0.800 0.700 CB 1.164 N: 23 11.374 1.994 0.497 0.324 0.682 0.591 CB 1.446 23 residues pruned to eliminate duplicates O: 7 10.292 2.133 0.274 0.503 0.833 0.667 O 1.850 7 residues pruned to eliminate duplicates P: 9 12.334 2.225 0.342 0.435 0.875 0.625 CB 1.785 9 residues pruned to eliminate duplicates Q: 9 4.392 1.667 0.319 0.508 0.750 0.625 CB 0.934 8 residues pruned to eliminate duplicates R: 10 18.785 2.076 0.805 0.705 1.000 1.000 CB 1.387 10 residues pruned to eliminate duplicates S: 16 10.027 2.000 0.202 0.852 0.933 0.733 CB 0.853 T: 24 25.827 2.050 0.392 0.861 0.957 0.826 CB 1.450 21 residues pruned to eliminate duplicates U: 6 10.769 1.850 0.970 0.641 0.800 0.400 CB 1.448 V: 8 9.403 1.977 0.282 0.570 0.857 0.429 N 1.528 W: 22 11.133 1.943 0.427 0.386 0.667 0.571 CB 1.483 20 residues pruned to eliminate duplicates X: 24 20.634 2.019 0.418 0.789 0.913 0.783 CB 1.277 24 residues pruned to eliminate duplicates Y: 22 24.215 1.961 0.461 0.886 1.000 0.952 O 1.332 22 residues pruned to eliminate duplicates Z: 10 5.569 1.753 0.289 0.486 0.778 0.667 CB 1.072 10 residues pruned to eliminate duplicates Z: 9 7.308 1.635 0.586 0.403 0.875 0.750 CB 1.261 Z: 11 6.534 1.809 0.435 0.282 0.800 0.500 N 1.272 Z: 7 5.916 1.683 1.103 0.387 0.667 0.500 CB 1.155 Z: 14 12.017 2.027 0.434 0.379 0.769 0.615 O 1.696 Z: 6 8.087 1.960 0.347 0.813 0.800 0.800 O 1.304 Z: 16 12.871 1.885 0.634 0.373 0.800 0.600 CB 1.546 15 residues pruned to eliminate duplicates Z: 7 4.979 1.945 0.153 0.449 0.833 0.333 CB 1.146 Z: 12 7.149 2.015 0.302 0.293 0.727 0.545 O 1.424 12 residues pruned to eliminate duplicates Z: 10 10.269 1.824 0.649 0.527 0.778 0.667 CB 1.424 Z: 6 10.305 1.852 0.714 0.844 0.800 0.800 CB 1.350 Z: 17 6.381 1.787 0.370 0.231 0.750 0.500 CB 1.188 Z: 11 11.172 1.972 0.850 0.927 1.000 1.000 CB 0.678 11 residues pruned to eliminate duplicates Z: 16 17.401 1.891 0.742 0.776 0.933 0.667 CB 1.145 Z: 11 17.339 1.940 0.611 0.867 0.900 0.800 CB 1.426 Z: 15 7.825 1.659 0.319 0.491 0.857 0.500 CB 1.125 Z: 14 9.416 1.870 0.321 0.497 0.769 0.462 N 1.378 Z: 23 23.974 1.973 0.853 0.785 0.773 0.500 CB 1.408 23 residues pruned to eliminate duplicates Z: 8 8.266 1.837 0.476 0.500 0.857 0.857 CB 1.344 Z: 11 5.386 1.847 0.261 0.416 0.700 0.400 CB 1.140 Z: 10 5.584 1.608 0.122 0.551 0.778 0.444 CB 1.262 Z: 12 8.451 1.657 0.720 0.711 0.727 0.636 CB 1.015 Z: 8 4.719 1.686 0.489 0.416 0.714 0.429 CB 1.086 Z: 10 6.478 1.721 0.772 0.566 0.889 0.444 CB 0.748 Z: 9 8.348 1.783 0.504 0.620 0.750 0.750 N 1.310 6 residues pruned to eliminate duplicates Z: 8 7.445 1.943 0.766 0.732 1.000 0.714 CB 0.665 Z: 18 10.233 1.973 0.401 0.695 0.882 0.706 CB 0.852 13 residues pruned to eliminate duplicates Z: 6 6.918 1.735 0.070 0.631 1.000 0.800 CB 1.474 Z: 6 4.382 1.598 0.085 0.568 1.000 0.800 C 1.059 Z: 17 15.958 1.906 0.667 0.711 0.688 0.562 CB 1.508 Z: 7 5.933 1.930 0.247 0.578 0.833 0.667 CB 1.120 Z: 8 5.124 1.750 0.221 0.535 0.857 0.429 CB 1.021 7 residues pruned to eliminate duplicates Z: 13 13.895 1.922 0.764 0.691 0.833 0.583 CB 1.192 13 residues pruned to eliminate duplicates Z: 10 3.182 1.592 0.317 0.263 0.667 0.444 CB 0.994 Z: 9 12.326 1.990 0.505 0.582 0.875 0.500 CB 1.538 9 residues pruned to eliminate duplicates Z: 7 5.124 1.613 0.583 0.667 0.833 0.833 CB 0.842 7 residues pruned to eliminate duplicates Z: 18 11.991 1.916 0.405 0.346 0.824 0.588 O 1.550 8 residues pruned to eliminate duplicates Z: 10 4.656 1.539 0.850 0.514 0.556 0.444 CB 0.968 Z: 7 3.881 1.705 0.473 0.257 0.667 0.333 CB 1.251 Z: 9 5.061 1.884 0.278 0.376 0.750 0.500 CB 1.131 9 residues pruned to eliminate duplicates Z: 10 11.362 1.902 0.347 0.683 0.889 0.444 O 1.406 10 residues pruned to eliminate duplicates Z: 9 12.744 2.074 0.417 0.607 1.000 1.000 CB 1.385 Z: 8 6.298 1.793 0.411 0.518 0.714 0.429 CB 1.295 8 residues pruned to eliminate duplicates Z: 6 3.796 1.884 0.626 0.559 0.600 0.600 CB 0.872 Z: 9 10.077 2.056 0.411 0.628 0.750 0.500 N 1.451 9 residues pruned to eliminate duplicates Z: 9 4.395 1.683 0.412 0.406 0.750 0.625 CB 0.962 5 residues pruned to eliminate duplicates Z: 11 6.747 1.816 0.537 0.248 0.700 0.400 CB 1.461 Z: 6 7.619 2.025 0.344 0.684 0.800 0.600 CB 1.322 6 residues pruned to eliminate duplicates Z: 9 4.865 1.718 0.542 0.417 0.750 0.500 CB 0.944 9 residues pruned to eliminate duplicates Z: 17 19.902 1.883 0.921 0.784 0.875 0.750 CB 1.225 17 residues pruned to eliminate duplicates Z: 13 6.405 1.721 0.318 0.275 0.833 0.250 CB 1.263 Z: 14 9.685 2.018 0.506 0.361 0.615 0.462 CB 1.667 Z: 9 5.353 1.714 0.372 0.480 0.625 0.625 N 1.313 9 residues pruned to eliminate duplicates Z: 9 3.309 1.597 0.428 0.167 0.625 0.500 O 1.231 Z: 11 7.967 1.696 0.435 0.405 0.900 0.600 CB 1.271 10 residues pruned to eliminate duplicates Z: 6 5.936 1.629 0.778 0.435 0.800 0.400 N 1.226 Z: 8 2.717 1.647 1.159 0.189 0.571 0.429 CB 0.733 Z: 10 16.665 1.803 0.676 0.915 1.000 0.889 O 1.299 Z: 18 14.212 1.738 0.808 0.821 0.765 0.588 CB 1.086 17 residues pruned to eliminate duplicates Z: 10 8.198 1.733 0.487 0.673 0.778 0.556 CB 1.162 10 residues pruned to eliminate duplicates Z: 10 3.591 1.455 0.593 0.235 0.667 0.333 N 1.054 19 residues pruned to eliminate duplicates Z: 11 3.532 1.642 0.091 0.314 0.600 0.300 O 1.277 Z: 7 4.693 1.554 0.031 0.403 1.000 0.667 CB 1.325 Z: 22 12.986 1.840 0.539 0.426 0.810 0.381 CB 1.334 15 residues pruned to eliminate duplicates Z: 6 7.434 1.867 0.582 0.544 0.800 0.800 CB 1.348 Z: 17 13.729 1.837 0.418 0.878 1.000 0.812 CB 0.956 16 residues pruned to eliminate duplicates Z: 18 20.919 1.843 0.737 0.880 0.941 0.824 CB 1.221 18 residues pruned to eliminate duplicates Z: 9 6.450 1.639 0.256 0.493 1.000 0.625 N 1.116 6 1.893 1.623 0.302 0.162 0.600 0.400 CB 1.009 ? Z: 16 11.307 1.827 0.529 0.656 0.867 0.333 CB 1.043 22 residues pruned to eliminate duplicates Z: 9 3.766 1.775 0.194 0.223 0.875 0.375 CB 0.993 Z: 34 16.759 1.827 0.447 0.505 0.758 0.455 O 1.450 18 residues pruned to eliminate duplicates Z: 7 4.749 1.858 0.268 0.366 0.833 0.500 CB 1.140 Z: 11 7.863 1.954 0.000 0.448 1.000 0.800 CB 1.342 11 residues pruned to eliminate duplicates Z: 14 11.308 1.940 0.580 0.382 0.769 0.538 CB 1.509 14 residues pruned to eliminate duplicates Z: 11 5.312 1.535 0.688 0.240 0.700 0.400 CB 1.252 6 residues pruned to eliminate duplicates Z: 16 18.078 1.959 0.688 0.635 0.800 0.667 CB 1.555 16 residues pruned to eliminate duplicates Z: 8 6.653 1.716 0.530 0.594 0.857 0.714 CB 1.022 Z: 10 2.575 1.589 0.546 0.407 0.444 0.333 CB 0.866 8 1.644 1.407 0.705 0.355 0.571 0.143 CB 0.530 ? Z: 22 17.033 1.764 0.760 0.771 0.857 0.524 CB 1.099 14 residues pruned to eliminate duplicates Z: 14 4.228 1.559 0.616 0.193 0.615 0.308 N 1.091 Z: 18 16.062 1.676 0.772 0.756 0.882 0.471 CB 1.183 6 residues pruned to eliminate duplicates Z: 13 11.403 1.743 0.518 0.830 0.917 0.667 O 1.020 13 residues pruned to eliminate duplicates Z: 8 3.766 1.845 -0.141 0.386 0.714 0.429 O 1.419 Z: 8 3.819 1.198 0.882 0.684 0.857 0.571 CB 0.631 Z: 9 3.986 1.483 0.740 0.384 0.750 0.375 CB 0.824 Z: 8 5.545 1.514 0.833 0.437 0.571 0.571 N 1.410 Z: 25 13.184 1.746 0.598 0.736 0.792 0.542 CB 0.986 25 residues pruned to eliminate duplicates Z: 6 4.283 1.800 0.161 0.416 0.800 0.400 CB 1.250 9 1.904 1.442 -0.052 0.310 0.750 0.250 CB 0.810 ? Z: 6 2.646 1.652 0.435 0.303 0.600 0.400 CB 1.036 6 1.854 1.356 0.888 0.295 0.600 0.400 CB 0.679 ? Z: 8 5.998 1.875 0.194 0.810 1.000 1.000 CB 0.773 Z: 13 9.932 1.940 0.401 0.358 0.833 0.417 CB 1.477 13 residues pruned to eliminate duplicates Z: 9 7.682 1.714 0.583 0.696 0.875 0.750 CB 0.957 Z: 11 5.928 1.463 0.625 0.523 0.700 0.400 CB 1.101 Z: 16 14.529 1.677 0.620 0.918 1.000 0.867 CB 0.974 6 residues pruned to eliminate duplicates Z: 22 17.352 1.781 0.790 0.811 0.714 0.524 CB 1.268 22 residues pruned to eliminate duplicates Z: 7 6.358 1.850 0.177 0.498 0.833 0.500 CB 1.434 6 residues pruned to eliminate duplicates 6 1.884 1.581 0.340 0.470 0.600 0.400 CB 0.683 ? Z: 9 8.250 1.844 0.512 0.748 0.750 0.625 CB 1.118 9 residues pruned to eliminate duplicates 6 1.827 1.367 0.733 0.294 1.000 0.800 CB 0.434 ? Z: 13 13.161 1.800 0.722 0.812 0.917 0.667 CB 1.020 7 residues pruned to eliminate duplicates 6 0.683 1.428 0.421 0.345 0.600 0.600 CB 0.297 ? Z: 6 4.667 1.681 0.149 0.424 0.800 0.600 N 1.462 Z: 7 8.826 1.911 0.511 0.396 0.833 0.833 O 1.671 7 residues pruned to eliminate duplicates Z: 13 10.409 1.783 0.420 0.444 0.917 0.833 CB 1.372 Z: 7 4.102 1.770 0.622 0.337 0.667 0.500 CB 1.045 Z: 10 4.710 1.545 0.473 0.792 0.556 0.333 CB 0.961 11 residues pruned to eliminate duplicates Z: 11 4.690 1.499 -0.005 0.525 0.900 0.600 CB 1.078 Z: 8 4.161 1.693 0.388 0.279 0.714 0.286 CB 1.202 Z: 13 9.337 1.593 0.251 0.496 1.000 0.500 N 1.357 Z: 6 5.986 1.834 0.309 0.432 0.800 0.600 O 1.495 Z: 14 4.645 1.633 0.537 0.332 0.692 0.385 CB 0.891 14 residues pruned to eliminate duplicates Z: 6 5.580 1.532 0.486 0.681 1.000 0.800 CB 0.928 4 residues pruned to eliminate duplicates Z: 8 3.226 1.732 0.090 0.339 0.857 0.714 CB 0.898 Z: 24 9.216 1.720 0.229 0.424 0.783 0.391 CB 1.257 22 residues pruned to eliminate duplicates Z: 16 7.555 1.688 0.458 0.313 0.800 0.333 CB 1.218 Z: 16 13.619 1.845 0.618 0.674 0.733 0.600 CB 1.369 16 residues pruned to eliminate duplicates Z: 11 5.771 1.811 0.307 0.412 0.800 0.700 CB 1.057 11 residues pruned to eliminate duplicates Z: 10 5.878 1.489 0.513 0.367 0.778 0.333 O 1.289 Z: 10 9.229 1.576 0.813 0.434 1.000 0.556 CB 1.153 10 residues pruned to eliminate duplicates Z: 20 10.056 1.628 0.515 0.804 0.789 0.526 CB 0.908 20 residues pruned to eliminate duplicates Z: 16 8.925 1.960 0.132 0.404 0.733 0.667 CB 1.567 16 residues pruned to eliminate duplicates Z: 7 4.415 1.603 0.275 0.580 0.667 0.667 CB 1.225 7 residues pruned to eliminate duplicates Z: 13 9.286 1.576 0.496 0.572 0.833 0.417 O 1.273 11 residues pruned to eliminate duplicates Z: 6 2.624 1.667 0.297 0.297 0.600 0.400 O 1.136 4 residues pruned to eliminate duplicates Z: 7 2.070 1.534 1.251 0.083 0.500 0.333 CB 0.839 Z: 17 9.069 1.757 0.446 0.371 0.688 0.562 O 1.491 Z: 6 2.346 1.754 0.108 0.399 0.400 0.400 N 1.502 Z: 8 10.107 1.865 0.666 0.805 0.714 0.429 CB 1.318 8 residues pruned to eliminate duplicates Z: 9 5.632 1.636 0.580 0.196 0.750 0.375 N 1.476 Z: 8 3.125 1.848 0.502 0.233 0.571 0.571 CB 1.016 Z: 7 4.880 1.650 0.178 0.557 1.000 0.667 CB 0.969 Z: 14 10.181 1.806 0.341 0.482 0.846 0.462 CB 1.402 14 residues pruned to eliminate duplicates Z: 22 9.591 1.762 0.354 0.379 0.810 0.524 N 1.233 6 residues pruned to eliminate duplicates Z: 9 7.451 1.881 0.224 0.405 0.875 0.500 O 1.446 9 residues pruned to eliminate duplicates Z: 6 7.271 1.626 0.551 0.818 0.800 0.600 O 1.223 Z: 14 11.069 2.005 0.316 0.460 0.769 0.615 O 1.575 14 residues pruned to eliminate duplicates Z: 6 7.717 1.640 0.759 0.745 1.000 0.600 CB 0.961 5 residues pruned to eliminate duplicates Z: 10 9.927 1.694 0.989 0.495 0.778 0.444 CB 1.269 10 residues pruned to eliminate duplicates Z: 12 21.810 2.055 0.668 0.822 1.000 0.636 CB 1.451 12 residues pruned to eliminate duplicates Z: 7 5.657 1.773 0.684 0.434 0.667 0.667 CB 1.242 Z: 15 6.969 1.716 0.293 0.698 0.857 0.643 CB 0.818 12 residues pruned to eliminate duplicates Z: 8 6.072 1.710 0.223 0.465 0.857 0.857 CB 1.327 Z: 7 2.350 1.311 0.604 0.265 0.667 0.333 N 0.895 Z: 8 2.589 1.804 0.735 0.094 0.571 0.286 CB 0.922 Z: 9 4.040 1.703 0.109 0.440 0.750 0.375 CB 1.072 Z: 11 7.360 1.657 0.587 0.611 0.900 0.700 CB 0.886 11 residues pruned to eliminate duplicates Z: 6 2.866 1.401 0.295 0.389 0.800 0.400 CB 0.994 Z: 22 27.872 2.051 0.582 0.873 0.952 0.810 CB 1.434 21 residues pruned to eliminate duplicates Z: 9 6.412 1.484 1.104 0.331 0.875 0.375 N 0.999 Z: 21 25.484 1.959 0.873 0.773 0.850 0.650 CB 1.436 21 residues pruned to eliminate duplicates 6 1.328 1.732 0.784 0.692 0.600 0.600 CB 0.269 ? Z: 9 6.094 1.574 0.914 0.722 0.875 0.500 CB 0.669 Z: 13 15.745 1.679 0.780 0.871 0.917 0.500 CB 1.210 12 residues pruned to eliminate duplicates Z: 7 2.750 1.444 0.221 0.541 0.667 0.500 O 0.917 Z: 12 10.316 1.885 0.470 0.503 0.818 0.545 CB 1.368 9 residues pruned to eliminate duplicates Z: 6 2.468 1.403 0.328 0.509 0.800 0.400 CB 0.734 6 1.918 1.358 0.470 0.295 1.000 0.600 CB 0.541 ? Z: 23 14.091 1.636 0.679 0.850 0.955 0.773 CB 0.848 25 residues pruned to eliminate duplicates Z: 6 5.369 1.726 0.549 0.467 0.800 0.600 N 1.161 Z: 14 24.794 2.021 0.618 0.841 1.000 0.846 CB 1.568 14 residues pruned to eliminate duplicates Z: 8 11.836 1.723 0.902 0.532 1.000 0.571 CB 1.323 Z: 10 3.624 1.596 0.148 0.312 0.667 0.444 CB 1.218 Z: 8 3.441 1.495 0.208 0.466 0.857 0.429 N 0.870 Z: 14 9.966 1.827 0.835 0.832 0.923 0.846 CB 0.670 9 residues pruned to eliminate duplicates Z: 9 5.360 1.685 0.962 0.576 0.875 0.625 CB 0.609 9 residues pruned to eliminate duplicates Z: 20 13.650 1.570 0.547 0.791 0.895 0.579 CB 1.116 10 residues pruned to eliminate duplicates Z: 9 3.494 1.436 0.408 0.347 0.625 0.625 N 1.155 Z: 6 3.030 1.251 0.439 0.343 0.800 0.400 O 1.116 Z: 14 9.474 1.763 0.450 0.374 0.846 0.615 N 1.390 14 residues pruned to eliminate duplicates Z: 9 12.347 1.735 0.878 0.741 0.875 0.750 CB 1.233 9 residues pruned to eliminate duplicates Z: 8 4.103 1.430 -0.050 0.640 1.000 0.857 N 1.002 Z: 8 3.756 1.473 0.148 0.432 0.714 0.571 N 1.261 Z: 7 2.847 1.540 0.750 0.256 0.667 0.500 CB 0.856 Z: 6 3.053 1.700 0.659 0.120 0.600 0.600 O 1.303 Z: 9 3.281 1.562 0.428 0.371 0.750 0.250 CB 0.796 Z: 16 13.607 1.742 0.553 0.744 0.867 0.667 O 1.205 16 residues pruned to eliminate duplicates Z: 7 9.107 1.633 0.877 0.640 0.833 0.833 N 1.277 Z: 10 8.878 1.808 0.241 0.589 0.889 0.889 N 1.362 Z: 23 29.694 2.055 0.606 0.865 1.000 0.864 CB 1.405 22 residues pruned to eliminate duplicates Z: 11 9.707 1.838 0.336 0.447 0.900 0.600 N 1.466 11 residues pruned to eliminate duplicates Z: 7 5.878 1.642 0.265 0.751 0.833 0.667 O 1.108 Z: 10 2.857 1.426 0.601 0.457 0.556 0.333 CB 0.785 Z: 12 7.803 1.837 0.819 0.560 0.727 0.455 CB 0.913 8 1.915 1.432 0.375 0.448 0.571 0.286 CB 0.678 ? Z: 8 12.731 1.739 0.725 0.776 0.857 0.714 N 1.466 9 residues pruned to eliminate duplicates Z: 9 13.714 1.666 0.760 0.854 1.000 0.625 O 1.221 9 residues pruned to eliminate duplicates Z: 15 14.560 1.718 0.771 0.888 0.857 0.643 CB 1.076 15 residues pruned to eliminate duplicates Z: 6 4.147 2.086 0.330 0.227 0.600 0.600 CB 1.532 Z: 7 3.762 1.570 0.593 0.459 0.833 0.833 CB 0.768 Z: 12 11.895 1.869 0.743 0.646 0.727 0.455 CB 1.321 Z: 10 4.061 1.726 0.176 0.337 0.667 0.444 O 1.194 8 residues pruned to eliminate duplicates Z: 9 3.903 1.453 0.435 0.279 0.750 0.500 N 1.132 Z: 10 6.978 1.704 0.589 0.768 0.667 0.444 CB 1.016 10 residues pruned to eliminate duplicates Z: 13 7.001 1.732 0.347 0.479 0.750 0.583 CB 1.180 Z: 7 2.558 1.473 0.644 0.201 0.500 0.333 N 1.231 Z: 7 3.578 1.343 0.667 0.315 1.000 0.500 CB 0.801 Z: 14 7.474 1.675 0.317 0.486 0.769 0.538 CB 1.239 Z: 6 3.086 1.627 0.292 0.366 0.600 0.600 CB 1.263 Z: 6 2.505 1.348 0.471 0.335 0.600 0.400 N 1.128 Z: 7 5.252 1.515 0.509 0.721 0.833 0.667 CB 0.921 5 residues pruned to eliminate duplicates Z: 10 12.038 1.783 0.794 0.555 0.778 0.667 N 1.529 Z: 8 3.590 1.437 0.462 0.387 0.714 0.571 CB 1.019 Z: 18 16.860 1.841 0.450 0.657 1.000 0.765 CB 1.323 24 residues pruned to eliminate duplicates Z: 9 9.154 1.885 0.097 0.870 0.875 0.125 O 1.305 9 residues pruned to eliminate duplicates Z: 6 3.467 1.314 0.317 0.584 0.800 0.600 N 1.033 Z: 7 9.393 1.676 0.318 0.770 1.000 0.500 N 1.367 Z: 9 8.323 1.809 0.179 0.769 0.875 0.625 CB 1.242 9 residues pruned to eliminate duplicates Z: 9 6.913 1.849 0.349 0.380 0.750 0.500 CB 1.484 12 residues pruned to eliminate duplicates Z: 6 5.395 1.850 0.069 0.536 1.000 0.600 CB 1.177 11 residues pruned to eliminate duplicates Z: 8 6.459 1.791 0.344 0.567 0.714 0.429 CB 1.331 8 residues pruned to eliminate duplicates 7 1.331 1.559 0.352 0.357 0.500 0.167 CB 0.602 ? Z: 6 3.474 1.398 0.644 0.435 0.800 0.600 CB 0.904 Z: 9 4.167 1.687 0.537 0.292 0.625 0.375 CB 1.148 Z: 21 7.845 1.763 0.307 0.464 0.600 0.400 CB 1.316 21 residues pruned to eliminate duplicates 6 1.422 1.496 0.246 0.133 0.600 0.400 N 0.898 ? Z: 10 5.241 1.407 0.549 0.306 0.889 0.556 CB 1.118 Z: 10 7.537 1.581 0.461 0.471 0.889 0.444 N 1.259 Z: 7 2.668 1.333 0.896 0.368 0.667 0.333 N 0.745 Z: 6 5.455 1.690 0.473 0.721 0.600 0.600 CB 1.338 6 residues pruned to eliminate duplicates Z: 7 5.731 1.407 1.121 0.395 0.833 0.667 O 1.051 Z: 10 4.796 1.766 0.616 0.269 0.556 0.444 N 1.311 Z: 7 5.727 1.587 0.190 0.470 1.000 0.667 N 1.276 Z: 6 6.655 1.578 0.595 0.631 0.800 0.800 N 1.307 Z: 8 5.467 1.349 0.311 0.496 1.000 0.429 C 1.173 Z: 13 12.871 1.802 1.184 0.760 0.917 0.667 CB 0.817 13 residues pruned to eliminate duplicates Z: 8 3.470 1.419 0.522 0.380 0.714 0.429 N 0.966 6 1.028 1.235 0.332 0.292 0.600 0.600 CB 0.588 ? Z: 8 3.582 1.335 0.384 0.345 0.714 0.429 C 1.215 Z: 6 2.146 1.358 -0.003 0.598 0.800 0.200 CB 0.807 Z: 8 3.622 1.516 0.134 0.304 0.857 0.571 N 1.156 8 residues pruned to eliminate duplicates Z: 6 5.048 1.582 0.885 0.655 0.800 0.400 N 0.819 Z: 7 2.977 1.447 0.255 0.391 0.667 0.500 CB 1.126 Z: 21 11.366 1.886 0.422 0.244 0.800 0.450 CB 1.593 21 residues pruned to eliminate duplicates Z: 9 2.459 1.455 0.563 0.230 0.625 0.250 CB 0.838 Z: 10 5.473 1.638 0.641 0.636 0.667 0.556 CB 0.897 7 residues pruned to eliminate duplicates Z: 10 3.183 1.674 0.090 0.225 0.556 0.111 CB 1.444 Z: 12 6.386 1.808 0.160 0.371 0.909 0.545 CB 1.158 Z: 8 2.030 1.334 0.257 0.262 0.714 0.286 CB 0.840 Using tripeptides from previous cycle as seeds Z: 6 3.700 1.384 1.306 0.324 0.800 0.600 N 0.787 Z: 7 7.349 2.070 0.491 0.403 0.667 0.500 O 1.615 13 residues pruned to eliminate duplicates Z: 19 11.660 1.882 0.587 0.389 0.667 0.444 CB 1.552 19 residues pruned to eliminate duplicates Z: 19 8.475 1.832 0.729 0.295 0.667 0.389 CB 1.189 Z: 7 5.019 1.620 0.453 0.369 0.833 0.667 N 1.202 7 residues pruned to eliminate duplicates Z: 10 3.331 1.738 0.183 0.231 0.556 0.556 CB 1.330 10 residues pruned to eliminate duplicates Z: 15 11.639 1.953 0.535 0.407 0.786 0.500 CB 1.455 37 residues pruned to eliminate duplicates Z: 6 6.641 1.722 0.844 0.323 0.800 0.800 O 1.421 6 residues pruned to eliminate duplicates Z: 13 14.182 2.045 0.584 0.407 0.833 0.500 O 1.671 13 residues pruned to eliminate duplicates Z: 8 14.562 2.046 0.790 0.497 0.857 0.571 N 1.759 8 residues pruned to eliminate duplicates Z: 16 9.450 1.938 0.354 0.352 0.733 0.467 O 1.489 16 residues pruned to eliminate duplicates Z: 14 8.428 1.967 0.564 0.271 0.692 0.385 O 1.424 14 residues pruned to eliminate duplicates Z: 17 12.391 1.912 0.525 0.478 0.750 0.312 N 1.449 18 residues pruned to eliminate duplicates Z: 7 6.345 1.713 0.418 0.400 1.000 0.333 N 1.185 7 residues pruned to eliminate duplicates Z: 15 8.800 1.967 0.153 0.394 0.786 0.214 N 1.476 15 residues pruned to eliminate duplicates Z: 11 11.750 1.976 0.573 0.449 0.900 0.500 N 1.400 11 residues pruned to eliminate duplicates Z: 8 6.510 1.893 0.420 0.711 0.714 0.571 CB 1.058 7 residues pruned to eliminate duplicates Z: 8 9.402 1.743 0.648 0.786 0.857 0.429 CB 1.122 8 residues pruned to eliminate duplicates Z: 8 10.447 1.832 0.478 0.833 1.000 0.857 CB 1.094 8 residues pruned to eliminate duplicates Z: 13 17.603 1.854 0.693 0.850 0.917 0.917 CB 1.309 13 residues pruned to eliminate duplicates Z: 10 10.442 1.834 0.586 0.619 0.889 0.444 CB 1.203 10 residues pruned to eliminate duplicates Z: 11 10.344 1.864 0.619 0.604 0.800 0.700 CB 1.227 11 residues pruned to eliminate duplicates Z: 15 9.406 1.702 0.508 0.628 0.786 0.429 CB 1.105 15 residues pruned to eliminate duplicates Z: 18 13.065 1.725 0.746 0.738 0.824 0.471 CB 1.032 18 residues pruned to eliminate duplicates Z: 22 12.489 1.757 0.320 0.537 0.810 0.524 CB 1.400 22 residues pruned to eliminate duplicates Z: 15 8.595 1.818 0.495 0.415 0.714 0.429 CB 1.293 15 residues pruned to eliminate duplicates Z: 13 10.591 1.884 0.475 0.672 0.750 0.667 CB 1.252 13 residues pruned to eliminate duplicates Z: 18 11.470 1.815 0.376 0.598 0.824 0.471 CB 1.232 18 residues pruned to eliminate duplicates Z: 12 5.343 1.619 0.967 0.510 0.636 0.182 CB 0.787 12 residues pruned to eliminate duplicates Z: 11 10.063 1.839 0.734 0.630 0.700 0.600 CB 1.261 11 residues pruned to eliminate duplicates Z: 25 12.717 1.797 0.557 0.486 0.875 0.292 CB 1.075 34 residues pruned to eliminate duplicates Z: 12 9.082 1.707 0.534 0.545 0.727 0.273 CB 1.377 12 residues pruned to eliminate duplicates Z: 11 9.557 2.038 0.534 0.289 0.700 0.300 CB 1.751 11 residues pruned to eliminate duplicates Z: 17 8.857 1.818 0.356 0.469 0.688 0.375 CB 1.348 17 residues pruned to eliminate duplicates Z: 35 14.456 1.926 0.424 0.353 0.735 0.382 CB 1.441 52 residues pruned to eliminate duplicates Z: 7 8.446 1.809 0.787 0.469 0.833 0.333 O 1.322 7 residues pruned to eliminate duplicates Z: 19 8.958 1.957 0.407 0.361 0.667 0.278 CB 1.336 19 residues pruned to eliminate duplicates Z: 15 13.422 1.997 0.663 0.381 0.786 0.500 CB 1.560 15 residues pruned to eliminate duplicates Z: 13 10.149 2.034 0.825 0.272 0.667 0.417 CB 1.532 13 residues pruned to eliminate duplicates Z: 14 14.436 2.048 0.755 0.475 0.692 0.462 CB 1.651 31 residues pruned to eliminate duplicates Z: 12 7.642 1.965 0.458 0.366 0.636 0.545 CB 1.459 Z: 19 11.021 1.984 0.268 0.320 0.833 0.444 CB 1.510 31 residues pruned to eliminate duplicates Z: 11 9.235 2.008 0.404 0.319 0.800 0.500 CB 1.581 11 residues pruned to eliminate duplicates Z: 8 11.349 1.998 0.433 0.614 0.857 0.714 CB 1.569 8 residues pruned to eliminate duplicates Z: 13 10.553 1.936 0.355 0.408 0.750 0.667 CB 1.705 13 residues pruned to eliminate duplicates Z: 9 7.268 1.871 0.418 0.501 0.750 0.375 CB 1.290 9 residues pruned to eliminate duplicates Z: 11 13.328 2.029 0.397 0.490 0.900 0.700 CB 1.670 11 residues pruned to eliminate duplicates Z: 13 12.507 1.938 0.672 0.414 0.833 0.667 CB 1.463 13 residues pruned to eliminate duplicates Z: 10 8.363 1.840 0.318 0.478 0.889 0.333 CB 1.322 10 residues pruned to eliminate duplicates Z: 7 2.208 1.702 0.381 0.126 0.667 0.167 N 0.918 Z: 8 5.404 1.566 0.403 0.476 1.000 0.571 CB 0.952 Z: 11 7.079 1.722 0.359 0.502 0.900 0.500 CB 1.061 9 residues pruned to eliminate duplicates Z: 11 7.955 1.689 0.428 0.590 0.900 0.700 CB 1.063 11 residues pruned to eliminate duplicates Z: 8 4.325 1.786 0.184 0.557 0.571 0.143 N 1.280 8 residues pruned to eliminate duplicates Z: 19 4.117 1.628 0.474 0.089 0.611 0.278 N 1.123 12 residues pruned to eliminate duplicates Z: 6 3.805 1.816 0.670 0.654 0.400 0.400 CB 1.215 6 residues pruned to eliminate duplicates Z: 14 9.407 1.727 0.521 0.410 0.846 0.385 CB 1.291 21 residues pruned to eliminate duplicates Z: 11 8.147 1.657 0.734 0.584 0.700 0.600 O 1.181 12 residues pruned to eliminate duplicates Z: 14 9.231 1.699 0.652 0.737 0.692 0.615 O 1.065 24 residues pruned to eliminate duplicates Z: 15 8.149 1.707 0.482 0.699 0.643 0.286 O 1.117 15 residues pruned to eliminate duplicates Z: 8 5.999 1.843 0.543 0.519 0.571 0.429 CB 1.370 Z: 14 13.424 1.724 0.763 0.736 0.769 0.538 CB 1.288 23 residues pruned to eliminate duplicates Z: 9 6.117 1.656 0.831 0.666 0.500 0.250 CB 1.224 9 residues pruned to eliminate duplicates Z: 9 6.992 1.652 0.654 0.236 0.875 0.250 CB 1.405 6 residues pruned to eliminate duplicates Z: 6 8.460 1.714 0.664 0.660 0.800 0.400 O 1.430 6 residues pruned to eliminate duplicates Z: 20 7.276 1.620 0.664 0.337 0.632 0.421 CB 1.171 14 residues pruned to eliminate duplicates Z: 7 2.657 1.515 0.650 0.247 0.500 0.333 O 1.161 5 residues pruned to eliminate duplicates Z: 25 19.261 1.693 0.604 0.835 0.958 0.583 CB 1.132 25 residues pruned to eliminate duplicates Z: 19 18.525 1.772 0.754 0.829 0.889 0.556 CB 1.189 19 residues pruned to eliminate duplicates Z: 21 13.538 1.793 0.644 0.534 0.850 0.350 CB 1.169 21 residues pruned to eliminate duplicates Z: 12 8.509 1.763 0.396 0.550 0.818 0.636 N 1.214 12 residues pruned to eliminate duplicates Z: 15 8.094 1.856 0.690 0.397 0.643 0.429 CB 1.195 15 residues pruned to eliminate duplicates Z: 13 11.845 1.692 0.573 0.658 0.917 0.583 N 1.211 13 residues pruned to eliminate duplicates Z: 11 9.508 1.754 0.596 0.692 0.800 0.600 CB 1.126 11 residues pruned to eliminate duplicates Z: 7 4.376 1.676 0.263 0.460 0.667 0.167 O 1.319 Z: 12 10.407 1.565 0.582 0.847 1.000 0.818 CB 0.941 16 residues pruned to eliminate duplicates Z: 7 2.306 1.465 0.431 0.420 0.667 0.500 CB 0.732 7 residues pruned to eliminate duplicates Z: 13 11.554 1.647 0.724 0.719 1.000 0.500 CB 0.964 12 residues pruned to eliminate duplicates Z: 12 8.191 1.463 0.647 0.815 0.909 0.818 CB 0.857 12 residues pruned to eliminate duplicates Z: 6 5.987 1.689 0.574 0.685 1.000 1.000 CB 0.849 6 residues pruned to eliminate duplicates Z: 7 6.631 1.630 0.609 0.568 1.000 0.667 CB 0.967 7 residues pruned to eliminate duplicates Z: 6 5.574 1.708 0.367 0.700 1.000 0.800 CB 0.890 6 residues pruned to eliminate duplicates Z: 10 6.444 1.618 0.492 0.589 0.778 0.667 CB 1.051 10 residues pruned to eliminate duplicates Z: 6 5.277 1.690 0.491 0.679 0.800 0.800 CB 0.993 6 residues pruned to eliminate duplicates Z: 11 7.395 1.543 0.578 0.626 0.800 0.600 CB 1.066 Z: 8 7.733 1.557 0.342 0.768 0.857 0.571 O 1.287 8 residues pruned to eliminate duplicates Z: 14 6.852 1.547 0.679 0.423 0.615 0.385 O 1.288 15 residues pruned to eliminate duplicates Z: 11 7.332 1.378 0.786 0.745 0.800 0.500 CB 0.946 15 residues pruned to eliminate duplicates Z: 8 7.196 1.440 0.924 0.596 0.857 0.286 O 1.044 8 residues pruned to eliminate duplicates Z: 6 8.541 1.789 0.754 0.415 1.000 0.600 O 1.331 7 residues pruned to eliminate duplicates Z: 11 12.660 1.647 0.618 0.663 1.000 0.700 CB 1.292 11 residues pruned to eliminate duplicates Z: 6 9.413 1.708 0.748 0.700 1.000 0.600 O 1.174 Z: 11 13.269 1.810 0.773 0.631 0.900 0.600 O 1.284 23 residues pruned to eliminate duplicates Z: 12 12.087 1.750 0.638 0.481 0.909 0.455 O 1.425 12 residues pruned to eliminate duplicates Z: 8 5.184 1.929 0.454 0.183 0.714 0.429 CB 1.432 8 residues pruned to eliminate duplicates Z: 13 7.304 1.796 0.330 0.484 0.833 0.333 CB 1.077 13 residues pruned to eliminate duplicates Z: 6 3.978 1.934 0.133 0.620 0.600 0.600 CB 1.208 6 residues pruned to eliminate duplicates Z: 7 5.216 1.809 0.410 0.542 0.667 0.500 CB 1.201 7 residues pruned to eliminate duplicates Z: 7 5.991 1.889 0.208 0.469 1.000 0.333 CB 1.106 7 residues pruned to eliminate duplicates Z: 8 7.370 1.885 0.372 0.437 1.000 0.286 CB 1.149 9 residues pruned to eliminate duplicates Z: 6 2.155 1.623 0.099 0.224 1.000 0.200 CB 0.746 6 residues pruned to eliminate duplicates Z: 38 24.878 2.000 0.395 0.657 0.946 0.622 CB 1.339 37 residues pruned to eliminate duplicates Z: 20 15.119 1.853 0.437 0.795 0.895 0.684 O 1.125 20 residues pruned to eliminate duplicates Z: 15 18.103 1.896 0.716 0.762 0.929 0.714 CB 1.270 15 residues pruned to eliminate duplicates Z: 21 8.111 1.614 0.540 0.371 0.750 0.600 CB 1.118 Z: 16 13.971 1.902 0.692 0.797 0.800 0.600 CB 1.081 37 residues pruned to eliminate duplicates Z: 15 10.922 1.919 0.549 0.661 0.714 0.286 CB 1.184 15 residues pruned to eliminate duplicates Z: 12 15.126 1.857 0.856 0.634 0.909 0.273 CB 1.283 12 residues pruned to eliminate duplicates Z: 12 9.773 1.901 0.628 0.500 0.727 0.000 CB 1.308 12 residues pruned to eliminate duplicates Z: 17 14.221 1.889 0.472 0.645 0.875 0.562 CB 1.276 17 residues pruned to eliminate duplicates Z: 19 12.567 1.718 0.613 0.608 0.722 0.556 CB 1.336 19 residues pruned to eliminate duplicates Z: 9 15.311 1.842 0.773 0.843 1.000 0.625 CB 1.234 9 residues pruned to eliminate duplicates Z: 18 20.286 1.901 0.942 0.791 0.824 0.529 CB 1.253 18 residues pruned to eliminate duplicates Z: 20 14.120 1.756 0.520 0.593 0.789 0.632 CB 1.406 12 residues pruned to eliminate duplicates Z: 12 14.689 1.658 0.751 0.848 1.000 0.818 CB 1.132 12 residues pruned to eliminate duplicates Z: 21 12.362 1.750 0.601 0.682 0.700 0.500 CB 1.192 21 residues pruned to eliminate duplicates Z: 17 17.805 1.854 0.758 0.840 0.812 0.438 CB 1.254 17 residues pruned to eliminate duplicates Z: 30 12.197 1.771 0.297 0.456 0.724 0.345 CB 1.425 30 residues pruned to eliminate duplicates Z: 14 12.405 1.796 0.741 0.749 0.692 0.615 CB 1.273 14 residues pruned to eliminate duplicates Z: 12 8.516 1.687 0.564 0.494 0.727 0.545 O 1.346 12 residues pruned to eliminate duplicates Z: 16 20.732 1.717 0.878 0.833 0.933 0.600 CB 1.334 16 residues pruned to eliminate duplicates Z: 15 14.855 1.909 0.641 0.612 0.786 0.500 CB 1.450 15 residues pruned to eliminate duplicates Z: 17 18.118 1.973 0.584 0.723 1.000 0.688 CB 1.185 17 residues pruned to eliminate duplicates Z: 23 19.010 1.834 0.662 0.688 0.818 0.727 CB 1.367 30 residues pruned to eliminate duplicates Z: 10 8.180 2.104 0.261 0.611 0.667 0.444 CB 1.388 10 residues pruned to eliminate duplicates Z: 9 9.927 1.992 0.373 0.662 1.000 0.375 CB 1.104 9 residues pruned to eliminate duplicates Z: 27 21.542 1.880 0.640 0.663 0.885 0.538 CB 1.333 27 residues pruned to eliminate duplicates Z: 16 20.902 1.988 0.841 0.734 0.867 0.733 CB 1.379 16 residues pruned to eliminate duplicates Z: 15 19.525 2.033 0.615 0.772 0.929 0.714 CB 1.345 15 residues pruned to eliminate duplicates Z: 17 28.201 2.076 0.781 0.803 1.000 0.562 CB 1.464 20 residues pruned to eliminate duplicates Z: 24 25.890 1.941 0.768 0.836 0.826 0.652 CB 1.425 24 residues pruned to eliminate duplicates Z: 23 23.162 1.940 0.622 0.703 0.909 0.591 CB 1.436 23 residues pruned to eliminate duplicates Z: 20 22.624 2.017 0.822 0.744 0.789 0.526 CB 1.438 20 residues pruned to eliminate duplicates Z: 19 26.559 2.063 0.972 0.753 0.889 0.444 CB 1.381 19 residues pruned to eliminate duplicates Z: 22 22.533 2.005 0.515 0.760 0.857 0.714 CB 1.498 22 residues pruned to eliminate duplicates Z: 11 7.313 1.830 0.396 0.496 0.700 0.500 O 1.298 11 residues pruned to eliminate duplicates Z: 29 24.066 1.951 0.627 0.644 0.893 0.536 CB 1.402 29 residues pruned to eliminate duplicates Z: 26 25.235 1.985 0.649 0.758 0.880 0.640 CB 1.393 26 residues pruned to eliminate duplicates Z: 23 25.201 2.024 0.676 0.775 0.864 0.545 CB 1.439 23 residues pruned to eliminate duplicates Z: 18 15.581 1.958 0.507 0.672 0.706 0.353 CB 1.549 24 residues pruned to eliminate duplicates Z: 6 7.189 1.787 0.514 0.347 1.000 0.600 O 1.403 6 residues pruned to eliminate duplicates Z: 15 14.140 1.957 0.496 0.540 0.857 0.643 CB 1.449 15 residues pruned to eliminate duplicates Z: 16 12.500 1.832 0.594 0.423 0.867 0.667 CB 1.382 16 residues pruned to eliminate duplicates Z: 13 14.836 1.977 0.512 0.531 0.917 0.750 CB 1.516 13 residues pruned to eliminate duplicates Z: 14 19.461 2.025 0.629 0.592 0.923 0.769 CB 1.624 13 residues pruned to eliminate duplicates Z: 10 15.573 1.879 0.551 0.865 1.000 0.667 O 1.305 11 residues pruned to eliminate duplicates Z: 12 12.482 1.656 0.652 0.805 0.909 0.818 O 1.160 12 residues pruned to eliminate duplicates Z: 15 14.014 1.827 0.614 0.516 1.000 0.643 CB 1.250 15 residues pruned to eliminate duplicates Z: 19 18.068 1.877 0.670 0.634 1.000 0.889 CB 1.198 19 residues pruned to eliminate duplicates Z: 19 16.183 1.861 0.567 0.628 0.944 0.889 CB 1.227 19 residues pruned to eliminate duplicates Z: 18 21.712 1.917 0.725 0.679 1.000 0.941 CB 1.351 17 residues pruned to eliminate duplicates Z: 9 18.244 1.870 0.737 0.882 1.000 0.875 O 1.436 9 residues pruned to eliminate duplicates Z: 6 2.966 1.421 0.306 0.434 0.800 0.400 N 0.957 Z: 7 4.076 1.388 0.215 0.812 0.833 0.833 O 0.903 12 residues pruned to eliminate duplicates Z: 6 5.117 1.487 0.249 0.835 0.800 0.600 O 1.153 6 residues pruned to eliminate duplicates Z: 9 5.484 1.586 0.716 0.481 0.625 0.125 CB 1.162 Z: 8 2.773 1.474 0.685 0.219 0.571 0.143 CB 1.027 8 residues pruned to eliminate duplicates Z: 10 2.521 1.356 0.526 0.265 0.444 0.111 CB 1.195 Z: 6 3.778 1.382 0.716 0.391 1.000 0.800 O 0.800 Z: 7 3.616 1.159 0.353 0.520 1.000 0.667 CB 0.923 7 residues pruned to eliminate duplicates Z: 12 6.845 1.703 0.287 0.274 1.000 0.455 CB 1.216 19 residues pruned to eliminate duplicates Z: 6 3.683 1.480 0.779 0.398 0.800 0.400 O 0.871 Z: 11 9.430 1.717 0.918 0.761 0.700 0.400 CB 1.026 11 residues pruned to eliminate duplicates Z: 20 10.222 1.827 0.543 0.490 0.632 0.368 CB 1.330 26 residues pruned to eliminate duplicates Z: 11 6.704 1.671 0.499 0.721 0.800 0.500 CB 0.866 11 residues pruned to eliminate duplicates Z: 6 3.381 1.650 0.732 0.557 0.800 0.400 CB 0.626 6 residues pruned to eliminate duplicates Z: 17 11.398 1.892 0.552 0.548 0.688 0.312 CB 1.347 17 residues pruned to eliminate duplicates Z: 19 16.811 1.931 0.440 0.565 0.889 0.556 O 1.505 30 residues pruned to eliminate duplicates Z: 9 12.620 1.766 0.529 0.636 1.000 0.625 CB 1.454 8 residues pruned to eliminate duplicates Z: 10 12.344 1.798 0.467 0.740 0.889 0.667 CB 1.416 10 residues pruned to eliminate duplicates Z: 13 7.909 1.833 0.145 0.414 0.833 0.250 CB 1.429 Z: 11 16.548 1.942 0.533 0.872 1.000 0.900 O 1.281 24 residues pruned to eliminate duplicates Z: 13 12.704 1.921 0.232 0.789 0.917 0.750 O 1.311 13 residues pruned to eliminate duplicates Z: 12 14.323 1.767 0.637 0.705 0.909 0.727 CB 1.363 12 residues pruned to eliminate duplicates Z: 12 14.521 1.890 0.464 0.710 0.909 0.727 O 1.438 12 residues pruned to eliminate duplicates Z: 11 17.505 1.914 0.837 0.820 0.800 0.600 N 1.491 11 residues pruned to eliminate duplicates Z: 13 12.299 1.838 0.608 0.524 0.833 0.583 O 1.408 13 residues pruned to eliminate duplicates Z: 13 12.776 1.828 0.478 0.721 0.833 0.667 CB 1.343 13 residues pruned to eliminate duplicates Z: 11 15.675 1.963 0.527 0.853 0.900 0.600 N 1.357 11 residues pruned to eliminate duplicates Z: 11 16.037 1.944 0.469 0.814 1.000 0.700 N 1.352 12 residues pruned to eliminate duplicates Z: 11 17.143 1.908 0.657 0.859 0.900 0.800 CB 1.403 11 residues pruned to eliminate duplicates Z: 13 15.143 1.909 0.442 0.822 0.917 0.750 N 1.310 13 residues pruned to eliminate duplicates Z: 8 7.271 1.963 0.036 0.489 1.000 0.429 CB 1.366 8 residues pruned to eliminate duplicates Z: 10 6.811 1.529 0.235 0.591 0.889 0.556 CB 1.240 10 residues pruned to eliminate duplicates Z: 10 9.552 1.773 0.525 0.699 0.667 0.333 CB 1.473 10 residues pruned to eliminate duplicates Z: 17 8.996 1.721 0.334 0.535 0.750 0.500 CB 1.262 33 residues pruned to eliminate duplicates Z: 12 7.557 1.618 0.558 0.647 0.727 0.455 CB 1.084 12 residues pruned to eliminate duplicates Z: 13 10.353 1.600 0.735 0.606 0.917 0.500 CB 1.062 13 residues pruned to eliminate duplicates Z: 17 9.462 1.685 0.602 0.510 0.812 0.438 CB 1.068 17 residues pruned to eliminate duplicates Z: 15 6.138 1.767 0.548 0.301 0.714 0.500 CB 1.048 10 residues pruned to eliminate duplicates Z: 14 15.368 1.731 0.778 0.830 0.923 0.462 CB 1.128 14 residues pruned to eliminate duplicates Z: 6 2.460 1.666 0.105 0.398 0.600 0.000 CB 1.109 Z: 13 6.612 1.552 0.462 0.695 0.667 0.250 CB 1.056 8 residues pruned to eliminate duplicates Z: 11 5.641 1.479 0.805 0.670 0.500 0.300 CB 1.141 11 residues pruned to eliminate duplicates Z: 10 6.296 1.641 0.400 0.352 0.778 0.222 N 1.378 10 residues pruned to eliminate duplicates Z: 24 15.912 1.782 0.488 0.491 0.870 0.478 O 1.453 40 residues pruned to eliminate duplicates Z: 10 8.857 1.685 0.740 0.825 0.667 0.556 CB 1.139 Z: 7 6.246 1.513 0.634 0.671 0.667 0.500 N 1.321 6 residues pruned to eliminate duplicates Z: 24 19.828 1.736 0.730 0.794 0.913 0.652 CB 1.165 35 residues pruned to eliminate duplicates Z: 10 3.689 1.626 0.695 0.196 0.444 0.222 O 1.442 10 residues pruned to eliminate duplicates Z: 9 6.270 1.885 0.303 0.386 0.750 0.375 CB 1.358 Z: 15 16.165 1.731 0.832 0.758 0.929 0.714 CB 1.166 24 residues pruned to eliminate duplicates Z: 13 11.931 1.892 0.666 0.562 0.750 0.417 O 1.372 13 residues pruned to eliminate duplicates Z: 14 12.080 1.757 0.746 0.717 0.692 0.308 N 1.296 14 residues pruned to eliminate duplicates Z: 18 21.991 1.859 0.797 0.625 0.941 0.706 N 1.507 18 residues pruned to eliminate duplicates Z: 16 16.195 1.924 0.481 0.629 0.867 0.600 CB 1.500 16 residues pruned to eliminate duplicates Z: 25 17.695 1.737 0.406 0.636 0.917 0.667 CB 1.419 25 residues pruned to eliminate duplicates Z: 15 18.592 1.947 0.729 0.672 0.857 0.571 CB 1.470 15 residues pruned to eliminate duplicates Z: 21 23.290 1.816 0.676 0.749 1.000 0.700 CB 1.369 21 residues pruned to eliminate duplicates Z: 17 20.806 1.867 0.737 0.560 0.938 0.688 CB 1.614 17 residues pruned to eliminate duplicates Z: 27 11.743 1.780 0.579 0.575 0.654 0.538 CB 1.166 27 residues pruned to eliminate duplicates Z: 18 18.366 1.844 0.731 0.659 0.882 0.412 CB 1.365 18 residues pruned to eliminate duplicates Z: 30 15.550 1.760 0.549 0.539 0.828 0.552 CB 1.232 30 residues pruned to eliminate duplicates Z: 20 12.031 1.783 0.557 0.584 0.789 0.316 CB 1.162 20 residues pruned to eliminate duplicates Z: 19 19.503 1.854 0.738 0.679 0.944 0.722 CB 1.281 19 residues pruned to eliminate duplicates Z: 23 15.223 1.833 0.551 0.649 0.818 0.727 CB 1.214 23 residues pruned to eliminate duplicates Z: 25 21.035 1.822 0.883 0.727 0.833 0.667 CB 1.224 32 residues pruned to eliminate duplicates Z: 25 20.995 1.780 0.708 0.834 0.917 0.625 CB 1.153 25 residues pruned to eliminate duplicates Z: 6 4.963 1.596 0.571 0.494 0.800 0.000 CB 1.113 Z: 7 6.287 1.701 0.565 0.597 0.833 0.500 CB 1.055 6 residues pruned to eliminate duplicates Z: 17 14.167 1.730 0.825 0.625 0.812 0.500 CB 1.227 24 residues pruned to eliminate duplicates Z: 10 5.013 1.643 0.330 0.355 0.778 0.333 N 1.150 10 residues pruned to eliminate duplicates Z: 26 11.765 1.735 0.726 0.591 0.680 0.240 CB 1.059 26 residues pruned to eliminate duplicates Z: 11 7.933 1.735 0.671 0.649 0.800 0.500 CB 0.941 Z: 11 9.066 1.770 0.379 0.842 0.900 0.600 CB 0.973 13 residues pruned to eliminate duplicates Z: 8 14.545 1.940 0.737 0.846 1.000 0.857 CB 1.212 9 residues pruned to eliminate duplicates Z: 7 12.437 2.031 0.398 0.873 1.000 1.000 O 1.302 7 residues pruned to eliminate duplicates Z: 11 13.828 1.749 0.602 0.883 1.000 0.800 O 1.128 21 residues pruned to eliminate duplicates Z: 11 13.848 1.796 0.721 0.799 0.900 0.400 CB 1.212 10 residues pruned to eliminate duplicates Z: 10 3.850 1.900 0.616 0.567 0.444 0.333 CB 0.881 10 residues pruned to eliminate duplicates Z: 13 6.805 1.962 0.300 0.738 0.583 0.333 CB 1.066 Z: 8 7.291 1.737 0.830 0.292 0.857 0.571 CB 1.276 12 residues pruned to eliminate duplicates Z: 7 6.727 1.962 0.338 0.607 0.667 0.667 O 1.418 7 residues pruned to eliminate duplicates Z: 12 9.091 1.955 0.661 0.408 0.636 0.273 CB 1.460 32 residues pruned to eliminate duplicates Z: 7 9.266 1.829 0.564 0.816 0.833 0.333 O 1.205 7 residues pruned to eliminate duplicates Z: 14 8.678 1.901 0.305 0.381 0.769 0.385 N 1.432 14 residues pruned to eliminate duplicates Z: 16 7.858 1.758 0.460 0.390 0.733 0.400 CB 1.211 16 residues pruned to eliminate duplicates Z: 6 5.192 1.674 0.659 0.729 0.600 0.400 O 1.134 Z: 10 9.218 1.615 0.535 0.835 0.889 0.667 CB 1.045 16 residues pruned to eliminate duplicates Z: 9 9.806 1.732 0.737 0.663 0.750 0.625 CB 1.321 Z: 10 4.507 1.478 0.807 0.596 0.667 0.444 CB 0.770 Z: 12 11.284 1.638 0.649 0.716 0.909 0.273 CB 1.139 18 residues pruned to eliminate duplicates Z: 17 9.193 1.640 0.460 0.734 0.812 0.375 CB 0.958 13 residues pruned to eliminate duplicates Z: 10 5.333 1.539 0.574 0.655 0.667 0.222 CB 0.953 10 residues pruned to eliminate duplicates Z: 16 8.954 1.770 0.409 0.611 0.733 0.533 CB 1.138 16 residues pruned to eliminate duplicates Z: 12 5.368 1.692 0.537 0.321 0.818 0.273 CB 0.926 12 residues pruned to eliminate duplicates Z: 9 2.477 1.573 0.420 0.242 0.500 0.125 CB 1.056 Z: 9 3.217 1.446 0.655 0.616 0.625 0.375 CB 0.681 9 residues pruned to eliminate duplicates Z: 10 7.493 1.598 0.551 0.661 0.778 0.444 CB 1.116 9 residues pruned to eliminate duplicates Z: 11 17.791 1.956 0.660 0.818 0.900 0.700 CB 1.460 18 residues pruned to eliminate duplicates Z: 9 7.608 1.882 0.456 0.552 0.750 0.375 CB 1.245 Z: 11 17.477 1.942 0.636 0.792 0.900 0.500 CB 1.496 20 residues pruned to eliminate duplicates Z: 11 22.219 1.905 0.790 0.775 1.000 0.700 CB 1.616 11 residues pruned to eliminate duplicates Z: 12 18.220 2.032 0.427 0.695 1.000 0.818 CB 1.585 12 residues pruned to eliminate duplicates Z: 15 16.146 2.029 0.397 0.644 0.857 0.571 CB 1.552 15 residues pruned to eliminate duplicates Z: 12 18.663 2.057 0.452 0.746 1.000 0.818 CB 1.512 12 residues pruned to eliminate duplicates Z: 10 5.701 1.988 0.003 0.317 0.778 0.333 O 1.499 10 residues pruned to eliminate duplicates Z: 13 9.668 2.011 0.453 0.439 0.667 0.083 CB 1.527 13 residues pruned to eliminate duplicates Z: 13 8.927 1.842 0.426 0.406 0.833 0.417 CB 1.300 13 residues pruned to eliminate duplicates Z: 8 3.746 1.946 0.288 0.259 0.571 0.571 O 1.302 20 residues pruned to eliminate duplicates Z: 6 11.080 1.831 0.787 0.436 1.000 0.600 CB 1.618 7 residues pruned to eliminate duplicates Z: 6 5.036 1.447 0.748 0.421 1.000 0.400 CB 0.967 5 residues pruned to eliminate duplicates Z: 7 4.625 1.198 1.527 0.512 0.667 0.667 N 0.924 7 residues pruned to eliminate duplicates Z: 14 6.870 1.775 0.416 0.315 0.692 0.385 O 1.344 13 residues pruned to eliminate duplicates Z: 7 4.099 1.612 1.001 0.301 0.667 0.333 CB 0.971 6 1.861 1.265 0.682 0.643 0.800 0.600 CB 0.428 ? Z: 8 10.966 1.839 0.391 0.744 0.857 0.571 O 1.520 Z: 15 11.909 1.539 0.534 0.706 0.857 0.429 O 1.304 32 residues pruned to eliminate duplicates Z: 9 15.038 1.696 0.723 0.810 1.000 0.750 CB 1.389 10 residues pruned to eliminate duplicates Z: 10 12.701 1.740 0.553 0.844 1.000 0.889 CB 1.166 10 residues pruned to eliminate duplicates Z: 10 10.078 1.831 0.868 0.563 0.889 0.444 CB 1.040 10 residues pruned to eliminate duplicates Z: 10 9.575 1.880 0.576 0.624 0.667 0.556 CB 1.438 10 residues pruned to eliminate duplicates Z: 17 7.611 1.742 0.370 0.451 0.562 0.250 CB 1.490 17 residues pruned to eliminate duplicates Z: 18 12.717 1.788 0.362 0.638 0.824 0.412 CB 1.351 18 residues pruned to eliminate duplicates Z: 10 7.816 1.699 0.483 0.698 0.778 0.667 CB 1.109 10 residues pruned to eliminate duplicates Z: 11 10.303 1.723 0.449 0.658 0.800 0.600 O 1.409 8 residues pruned to eliminate duplicates Z: 11 8.263 1.679 0.763 0.709 0.600 0.400 CB 1.216 11 residues pruned to eliminate duplicates Z: 21 12.010 1.728 0.651 0.542 0.750 0.550 CB 1.205 21 residues pruned to eliminate duplicates Z: 14 15.251 1.881 0.578 0.609 0.923 0.538 CB 1.393 14 residues pruned to eliminate duplicates Z: 18 14.730 1.825 0.586 0.509 0.824 0.529 CB 1.486 18 residues pruned to eliminate duplicates Z: 11 7.770 1.675 0.629 0.483 0.600 0.400 N 1.527 11 residues pruned to eliminate duplicates Z: 18 8.104 1.736 0.439 0.435 0.824 0.294 CB 1.022 10 residues pruned to eliminate duplicates Z: 6 5.474 1.867 0.633 0.574 0.600 0.400 O 1.246 Z: 24 25.336 2.064 0.485 0.826 0.957 0.696 CB 1.358 30 residues pruned to eliminate duplicates Z: 15 20.167 2.017 0.760 0.765 0.857 0.643 CB 1.401 15 residues pruned to eliminate duplicates Z: 26 28.348 2.049 0.550 0.841 0.960 0.800 CB 1.387 26 residues pruned to eliminate duplicates Z: 32 18.500 1.916 0.519 0.518 0.871 0.484 CB 1.288 21 residues pruned to eliminate duplicates Z: 8 12.600 1.996 0.815 0.784 1.000 0.429 CB 1.024 8 residues pruned to eliminate duplicates Z: 17 10.484 1.977 0.168 0.534 0.875 0.250 CB 1.254 17 residues pruned to eliminate duplicates Z: 19 11.036 1.941 0.399 0.430 0.722 0.333 N 1.427 19 residues pruned to eliminate duplicates Z: 23 26.365 2.091 0.599 0.771 0.955 0.591 CB 1.385 23 residues pruned to eliminate duplicates Z: 24 24.417 2.096 0.429 0.743 0.957 0.565 CB 1.430 24 residues pruned to eliminate duplicates Z: 17 17.512 2.017 0.674 0.665 0.938 0.125 CB 1.186 17 residues pruned to eliminate duplicates Z: 25 25.391 2.060 0.549 0.745 0.917 0.625 CB 1.423 25 residues pruned to eliminate duplicates Z: 27 24.199 2.023 0.576 0.742 0.923 0.692 CB 1.298 27 residues pruned to eliminate duplicates Z: 21 18.898 2.045 0.481 0.665 0.900 0.600 CB 1.331 21 residues pruned to eliminate duplicates Z: 14 16.263 1.828 0.858 0.588 0.846 0.692 CB 1.442 14 residues pruned to eliminate duplicates Z: 23 24.222 2.086 0.424 0.759 0.955 0.773 CB 1.447 23 residues pruned to eliminate duplicates Z: 26 17.045 1.921 0.326 0.576 0.960 0.560 CB 1.296 26 residues pruned to eliminate duplicates Z: 36 16.819 1.916 0.262 0.505 0.857 0.600 CB 1.364 36 residues pruned to eliminate duplicates Z: 31 22.444 1.993 0.480 0.681 0.867 0.633 CB 1.357 31 residues pruned to eliminate duplicates Z: 30 24.405 2.009 0.497 0.689 0.931 0.552 CB 1.361 30 residues pruned to eliminate duplicates Z: 25 23.271 2.032 0.659 0.706 0.833 0.458 CB 1.402 25 residues pruned to eliminate duplicates Z: 12 9.787 1.807 0.647 0.518 0.727 0.455 CB 1.339 12 residues pruned to eliminate duplicates Z: 22 15.317 1.891 0.794 0.643 0.810 0.524 CB 1.065 22 residues pruned to eliminate duplicates Z: 25 20.926 1.949 0.601 0.675 0.917 0.583 CB 1.271 25 residues pruned to eliminate duplicates Z: 13 7.057 1.661 0.378 0.515 1.000 0.750 CB 0.877 13 residues pruned to eliminate duplicates Z: 11 4.097 1.790 0.287 0.258 0.600 0.400 CB 1.236 11 residues pruned to eliminate duplicates Z: 8 5.391 1.909 0.231 0.389 0.714 0.429 CB 1.366 8 residues pruned to eliminate duplicates Z: 10 6.662 1.872 0.164 0.485 0.667 0.444 O 1.552 10 residues pruned to eliminate duplicates Z: 7 4.864 1.657 0.273 0.513 0.667 0.500 N 1.394 7 residues pruned to eliminate duplicates Z: 12 5.531 1.823 0.442 0.328 0.636 0.364 CB 1.203 12 residues pruned to eliminate duplicates Z: 10 10.932 1.784 0.555 0.558 0.889 0.667 CB 1.397 15 residues pruned to eliminate duplicates Z: 7 3.222 1.363 0.855 0.376 0.833 0.667 CB 0.713 Z: 9 4.607 1.562 0.670 0.230 0.625 0.375 O 1.369 9 residues pruned to eliminate duplicates Z: 16 13.592 2.032 0.576 0.332 0.800 0.467 CB 1.647 16 residues pruned to eliminate duplicates Z: 16 9.273 1.913 0.545 0.238 0.733 0.400 CB 1.496 16 residues pruned to eliminate duplicates Z: 11 8.543 1.978 0.455 0.348 0.800 0.300 CB 1.383 11 residues pruned to eliminate duplicates Z: 15 12.324 2.167 0.296 0.331 0.786 0.357 CB 1.794 15 residues pruned to eliminate duplicates Z: 15 9.567 2.060 0.326 0.305 0.714 0.571 CB 1.628 15 residues pruned to eliminate duplicates Z: 18 13.823 1.908 0.741 0.417 0.765 0.294 CB 1.440 16 residues pruned to eliminate duplicates Z: 13 5.204 1.442 0.494 0.588 0.667 0.417 O 0.962 13 residues pruned to eliminate duplicates Z: 25 8.416 1.866 0.157 0.240 0.708 0.417 CB 1.518 25 residues pruned to eliminate duplicates Z: 23 12.205 1.959 0.359 0.373 0.864 0.545 CB 1.296 23 residues pruned to eliminate duplicates Z: 18 11.515 1.928 0.614 0.285 0.706 0.471 CB 1.619 18 residues pruned to eliminate duplicates Z: 8 3.752 1.585 0.364 0.438 0.571 0.429 N 1.224 493 residues left after pruning, divided into chains as follows: A: 31 B: 7 C: 11 D: 17 E: 9 F: 33 G: 13 H: 11 I: 7 J: 20 K: 21 L: 19 M: 8 N: 15 O: 20 P: 40 Q: 45 R: 11 S: 6 T: 13 U: 10 V: 34 W: 6 X: 11 Y: 19 Z: 41 Z: 8 Z: 7 CC for partial structure against native data = 34.09 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.686, Connect. = 0.667 for dens.mod. cycle 1 = 0.300, Contrast = 0.784, Connect. = 0.695 for dens.mod. cycle 2 = 0.300, Contrast = 0.903, Connect. = 0.730 for dens.mod. cycle 3 = 0.300, Contrast = 0.913, Connect. = 0.733 for dens.mod. cycle 4 = 0.300, Contrast = 0.919, Connect. = 0.735 for dens.mod. cycle 5 = 0.300, Contrast = 0.918, Connect. = 0.736 for dens.mod. cycle 6 = 0.300, Contrast = 0.917, Connect. = 0.737 for dens.mod. cycle 7 = 0.300, Contrast = 0.914, Connect. = 0.738 for dens.mod. cycle 8 = 0.300, Contrast = 0.911, Connect. = 0.739 for dens.mod. cycle 9 = 0.300, Contrast = 0.906, Connect. = 0.739 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2370 peaks > 0.5 sigma used to seed fragment search Space for about 1615 unique residues taking solvent into account 527 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 19.208 1.975 0.696 0.796 0.765 0.529 CB 1.404 B: 13 7.011 2.005 0.277 0.231 0.833 0.500 CB 1.299 C: 6 7.726 1.911 0.802 0.293 0.800 0.600 O 1.583 D: 15 11.829 2.012 0.668 0.356 0.786 0.571 CB 1.402 E: 26 13.263 1.930 0.394 0.366 0.720 0.360 CB 1.581 15 residues pruned to eliminate duplicates F: 13 16.044 1.910 0.840 0.785 0.750 0.583 CB 1.367 G: 9 17.341 1.916 0.759 0.693 0.875 0.750 O 1.744 9 residues pruned to eliminate duplicates H: 11 7.241 1.789 0.291 0.480 0.800 0.500 CB 1.264 5 residues pruned to eliminate duplicates I: 16 25.182 1.960 0.975 0.839 0.933 0.733 CB 1.343 15 residues pruned to eliminate duplicates J: 10 13.833 2.090 0.638 0.497 1.000 0.778 CB 1.350 K: 7 7.080 1.820 0.661 0.735 0.833 0.500 CB 0.929 L: 22 21.350 2.095 0.569 0.868 0.905 0.619 CB 1.145 M: 22 27.416 2.119 0.606 0.857 0.952 0.857 CB 1.360 22 residues pruned to eliminate duplicates N: 6 4.074 2.012 0.356 0.271 0.600 0.400 CB 1.444 O: 17 9.540 1.881 0.611 0.330 0.812 0.438 CB 1.167 P: 20 21.788 1.848 0.631 0.853 0.842 0.842 O 1.455 Q: 19 25.628 2.118 0.479 0.881 0.944 0.944 CB 1.479 19 residues pruned to eliminate duplicates R: 14 10.499 1.898 0.652 0.474 0.692 0.385 CB 1.378 S: 18 11.411 1.898 0.394 0.397 0.824 0.529 CB 1.417 T: 11 20.014 1.971 0.658 0.861 1.000 0.800 O 1.423 U: 13 13.849 2.003 0.762 0.510 0.833 0.583 CB 1.345 V: 16 10.150 1.848 0.294 0.467 0.933 0.600 O 1.213 10 residues pruned to eliminate duplicates W: 8 10.537 1.716 1.127 0.751 0.857 0.429 CB 1.018 8 residues pruned to eliminate duplicates X: 14 6.944 1.650 0.392 0.316 0.769 0.385 N 1.336 Y: 6 7.843 1.765 0.531 0.597 1.000 0.600 CB 1.183 Z: 17 13.475 1.913 0.731 0.399 0.750 0.500 CB 1.509 17 residues pruned to eliminate duplicates Z: 14 9.137 1.979 0.337 0.755 0.923 0.769 CB 0.827 Z: 14 9.668 1.778 0.639 0.682 0.846 0.538 CB 0.920 14 residues pruned to eliminate duplicates Z: 6 3.620 2.006 -0.222 0.315 1.000 0.600 CB 1.272 Z: 16 14.709 1.822 0.668 0.813 0.800 0.467 CB 1.190 14 residues pruned to eliminate duplicates Z: 8 6.165 1.862 0.218 0.505 0.714 0.571 N 1.432 Z: 18 6.633 1.718 0.273 0.354 0.706 0.471 CB 1.220 Z: 20 16.738 1.920 0.479 0.735 0.789 0.632 CB 1.387 21 residues pruned to eliminate duplicates Z: 14 6.972 2.017 0.076 0.369 0.769 0.538 CB 1.333 14 residues pruned to eliminate duplicates Z: 8 11.575 1.871 0.744 0.687 0.714 0.571 N 1.580 Z: 6 6.894 1.991 0.848 0.633 0.800 0.600 CB 0.925 Z: 10 6.500 1.927 0.575 0.356 0.667 0.222 CB 1.251 6 residues pruned to eliminate duplicates Z: 9 8.634 1.763 0.816 0.446 0.750 0.375 CB 1.343 Z: 6 10.485 1.612 0.599 0.887 1.000 0.800 CB 1.311 Z: 7 14.374 1.995 0.684 0.827 0.833 0.667 N 1.579 10 residues pruned to eliminate duplicates Z: 7 2.099 1.354 0.424 0.253 0.667 0.500 O 0.886 Z: 6 2.485 1.701 0.327 0.394 0.600 0.400 CB 0.919 Z: 7 6.635 1.618 0.371 0.633 0.833 0.667 CB 1.293 6 residues pruned to eliminate duplicates Z: 12 9.018 1.993 0.370 0.624 0.909 0.727 CB 0.974 12 residues pruned to eliminate duplicates Z: 10 10.763 1.906 0.453 0.595 0.778 0.444 CB 1.521 Z: 13 7.352 1.711 0.545 0.377 0.833 0.333 N 1.099 Z: 7 7.032 2.031 0.112 0.523 0.833 0.500 CB 1.491 Z: 11 9.570 1.634 0.562 0.533 0.900 0.500 N 1.276 Z: 8 4.205 1.730 0.070 0.429 0.857 0.714 CB 1.079 8 residues pruned to eliminate duplicates Z: 16 5.037 1.568 0.357 0.378 0.667 0.600 CB 1.044 Z: 20 20.431 1.998 0.834 0.699 0.895 0.421 CB 1.191 20 residues pruned to eliminate duplicates Z: 7 17.166 1.929 1.144 0.691 0.833 0.667 O 1.708 8 residues pruned to eliminate duplicates Z: 16 10.631 1.915 0.343 0.672 0.733 0.667 CB 1.242 16 residues pruned to eliminate duplicates Z: 11 6.838 1.730 0.114 0.457 0.900 0.500 CB 1.302 Z: 7 4.032 1.624 -0.146 0.738 1.000 0.500 CB 0.959 7 residues pruned to eliminate duplicates Z: 14 8.501 2.011 0.190 0.391 0.769 0.462 CB 1.437 14 residues pruned to eliminate duplicates Z: 12 6.161 2.034 -0.018 0.754 1.000 0.636 CB 0.741 Z: 10 8.672 1.654 0.900 0.802 0.778 0.222 CB 0.908 9 residues pruned to eliminate duplicates Z: 13 5.572 1.612 0.228 0.472 0.833 0.333 CB 1.004 Z: 9 8.734 1.818 0.301 0.425 1.000 0.375 O 1.411 Z: 9 4.398 1.578 0.522 0.382 0.750 0.375 N 0.979 Z: 11 6.948 1.619 0.414 0.461 0.800 0.400 CB 1.249 Z: 12 19.519 1.886 0.597 0.786 1.000 0.545 CB 1.520 Z: 10 7.864 1.958 0.164 0.743 0.889 0.778 CB 1.041 9 residues pruned to eliminate duplicates Z: 9 11.816 1.967 0.411 0.784 0.875 0.625 O 1.340 9 residues pruned to eliminate duplicates Z: 11 9.204 1.695 0.775 0.524 0.700 0.500 N 1.349 22 residues pruned to eliminate duplicates Z: 8 7.464 1.993 0.527 0.587 0.857 0.571 CB 0.996 6 residues pruned to eliminate duplicates Z: 15 11.732 1.942 0.381 0.541 0.929 0.786 CB 1.210 16 residues pruned to eliminate duplicates Z: 8 2.839 1.695 0.163 0.344 0.714 0.429 CB 0.903 Z: 8 5.025 1.667 0.316 0.525 0.714 0.429 CB 1.182 Z: 7 13.783 1.897 1.002 0.509 1.000 0.833 N 1.469 10 residues pruned to eliminate duplicates Z: 11 11.280 1.983 0.470 0.534 0.900 0.800 CB 1.315 11 residues pruned to eliminate duplicates Z: 13 5.642 1.732 0.751 0.300 0.583 0.333 CB 1.151 Z: 6 3.965 1.607 0.423 0.645 0.600 0.400 N 1.128 Z: 15 15.872 1.753 0.646 0.876 0.786 0.571 N 1.360 15 residues pruned to eliminate duplicates Z: 15 7.479 1.857 0.341 0.809 0.857 0.714 CB 0.715 6 residues pruned to eliminate duplicates Z: 8 5.808 1.761 -0.024 0.504 1.000 0.714 O 1.272 Z: 20 19.942 1.907 0.438 0.760 0.947 0.737 CB 1.397 18 residues pruned to eliminate duplicates Z: 7 4.951 1.881 0.565 0.235 0.667 0.333 N 1.400 Z: 11 5.450 1.750 0.500 0.374 0.700 0.300 CB 1.073 Z: 7 3.905 1.667 0.102 0.314 0.833 0.667 CB 1.278 Z: 6 5.621 1.722 0.529 0.578 0.800 0.600 O 1.108 Z: 8 5.909 1.708 0.502 0.269 0.857 0.429 CB 1.322 7 residues pruned to eliminate duplicates Z: 12 10.600 1.744 0.586 0.454 0.818 0.636 O 1.480 Z: 6 4.434 1.844 -0.308 0.651 1.000 0.400 CB 1.349 Z: 14 6.704 1.781 0.285 0.218 0.692 0.538 CB 1.634 Z: 19 24.641 1.858 0.776 0.869 0.944 0.778 O 1.361 Z: 26 23.775 1.976 0.497 0.812 0.920 0.840 CB 1.332 23 residues pruned to eliminate duplicates Z: 9 7.236 1.685 0.596 0.502 0.750 0.625 CB 1.266 Z: 21 5.908 1.858 0.432 0.224 0.450 0.350 CB 1.525 21 residues pruned to eliminate duplicates Z: 11 11.935 1.979 0.370 0.510 0.900 0.700 CB 1.532 12 residues pruned to eliminate duplicates Z: 6 2.761 1.789 0.307 0.501 0.800 0.600 CB 0.660 Z: 15 10.665 1.964 0.739 0.678 0.786 0.643 CB 0.902 8 residues pruned to eliminate duplicates Z: 9 3.836 1.744 0.497 0.309 0.625 0.375 O 1.028 Z: 14 7.926 2.031 0.482 0.890 1.000 0.923 CB 0.525 14 residues pruned to eliminate duplicates Z: 27 17.023 1.816 0.619 0.646 0.808 0.500 CB 1.227 27 residues pruned to eliminate duplicates Z: 7 6.317 1.705 0.318 0.395 0.833 0.500 N 1.538 7 residues pruned to eliminate duplicates Z: 6 2.037 1.414 0.374 0.517 0.800 0.600 CB 0.576 Z: 24 12.041 1.737 0.562 0.545 0.870 0.565 CB 1.018 11 residues pruned to eliminate duplicates Z: 12 4.340 1.837 0.350 0.213 0.727 0.364 CB 1.018 Z: 10 8.760 1.799 0.205 0.888 1.000 1.000 O 0.970 6 residues pruned to eliminate duplicates Z: 8 6.622 1.741 0.661 0.727 0.714 0.571 CB 0.987 8 residues pruned to eliminate duplicates Z: 7 2.896 1.912 0.199 0.149 0.667 0.500 CB 1.192 Z: 14 10.821 1.823 0.451 0.565 0.846 0.462 CB 1.259 11 residues pruned to eliminate duplicates Z: 15 16.042 2.027 0.506 0.525 0.857 0.571 CB 1.599 15 residues pruned to eliminate duplicates Z: 9 4.878 1.771 0.474 0.626 0.625 0.375 CB 0.939 9 residues pruned to eliminate duplicates Z: 7 4.966 1.557 0.560 0.462 0.667 0.500 O 1.301 Z: 21 28.140 1.974 0.693 0.791 0.950 0.700 CB 1.536 19 residues pruned to eliminate duplicates Z: 20 20.525 1.805 0.674 0.852 1.000 0.579 CB 1.152 20 residues pruned to eliminate duplicates Z: 11 6.457 1.806 0.509 0.357 0.600 0.100 CB 1.457 Z: 6 3.557 1.553 0.563 0.483 0.800 0.800 N 0.833 Z: 7 4.836 1.690 0.515 0.555 0.833 0.500 CB 0.877 7 residues pruned to eliminate duplicates Z: 9 12.007 1.837 0.443 0.888 1.000 1.000 CB 1.153 Z: 11 19.469 1.839 0.956 0.890 1.000 0.800 CB 1.231 14 residues pruned to eliminate duplicates Z: 9 9.202 1.821 0.586 0.682 1.000 0.750 CB 0.953 Z: 8 6.473 1.808 0.627 0.642 0.571 0.429 CB 1.275 Z: 11 3.251 1.720 0.467 0.196 0.600 0.300 CB 0.975 Z: 25 27.962 2.098 0.569 0.819 0.958 0.792 CB 1.372 25 residues pruned to eliminate duplicates Z: 6 6.574 1.828 0.594 0.836 1.000 0.600 CB 0.755 Z: 6 2.460 1.684 -0.055 0.267 0.800 0.200 CB 1.127 Z: 11 7.534 1.710 0.375 0.802 0.800 0.800 CB 0.973 Z: 7 5.460 1.569 0.363 0.477 0.833 0.333 CB 1.280 Z: 13 7.256 1.662 0.535 0.418 0.917 0.500 CB 0.975 Z: 8 5.307 1.659 0.382 0.862 1.000 0.857 CB 0.643 7 1.628 1.736 -0.081 0.227 0.667 0.167 CB 0.859 ? Z: 7 9.888 1.539 1.174 0.754 0.833 0.500 O 1.155 Z: 9 6.685 1.565 0.391 0.453 0.875 0.750 CB 1.303 Z: 11 5.144 1.847 -0.062 0.367 1.000 0.400 CB 1.083 18 residues pruned to eliminate duplicates Z: 7 3.635 1.586 0.418 0.515 0.667 0.333 CB 0.975 Z: 17 4.878 1.552 0.251 0.319 0.688 0.312 CB 1.115 Z: 13 11.164 1.642 0.882 0.881 1.000 0.750 CB 0.755 11 residues pruned to eliminate duplicates Z: 6 12.604 1.920 0.527 0.825 1.000 1.000 CB 1.452 Z: 7 7.589 1.682 0.573 0.859 0.833 0.500 CB 1.034 Z: 7 5.786 1.634 0.114 0.593 0.833 0.500 O 1.425 Z: 9 2.067 1.358 0.493 0.192 0.625 0.375 CB 0.834 Z: 10 4.774 1.634 0.542 0.796 0.889 0.778 CB 0.548 Z: 10 8.372 1.896 0.227 0.489 1.000 1.000 CB 1.213 Z: 19 17.859 1.817 0.695 0.800 0.889 0.667 CB 1.183 19 residues pruned to eliminate duplicates Z: 8 4.934 1.677 0.763 0.573 0.571 0.286 CB 1.028 4 residues pruned to eliminate duplicates Z: 11 9.472 1.770 0.539 0.477 0.800 0.400 CB 1.407 10 residues pruned to eliminate duplicates Z: 14 16.353 2.080 0.671 0.653 0.769 0.308 CB 1.471 14 residues pruned to eliminate duplicates Z: 17 9.809 1.960 0.241 0.840 0.938 0.750 CB 0.803 17 residues pruned to eliminate duplicates Z: 9 12.241 1.798 0.815 0.777 0.750 0.375 CB 1.385 8 residues pruned to eliminate duplicates Z: 17 9.144 1.681 0.580 0.379 0.688 0.375 O 1.424 Z: 15 9.504 1.813 0.444 0.429 0.857 0.643 CB 1.218 10 residues pruned to eliminate duplicates Z: 7 2.973 1.678 0.260 0.503 0.667 0.333 CB 0.858 Z: 8 5.005 1.758 0.127 0.582 0.857 0.714 CB 1.029 Z: 7 4.685 1.680 0.132 0.533 0.833 0.333 N 1.168 Z: 8 5.120 1.877 -0.139 0.520 1.000 0.571 CB 1.175 8 residues pruned to eliminate duplicates Z: 19 8.364 1.760 0.481 0.448 0.722 0.500 CB 1.105 14 residues pruned to eliminate duplicates Z: 7 3.478 1.741 0.157 0.520 0.667 0.500 CB 1.036 Z: 17 10.609 2.052 0.186 0.864 0.875 0.812 CB 0.913 17 residues pruned to eliminate duplicates Z: 8 10.573 1.689 0.549 0.661 1.000 0.857 CB 1.315 8 residues pruned to eliminate duplicates Z: 19 13.606 1.873 0.628 0.325 0.833 0.444 CB 1.530 21 residues pruned to eliminate duplicates Z: 14 10.659 1.770 0.701 0.737 0.769 0.538 CB 1.032 16 residues pruned to eliminate duplicates Z: 12 4.388 1.604 0.208 0.322 0.727 0.273 CB 1.142 Z: 7 5.795 1.561 0.859 0.536 0.667 0.167 CB 1.181 Z: 14 7.942 1.664 0.702 0.387 0.846 0.538 CB 1.037 14 residues pruned to eliminate duplicates Z: 6 9.793 1.991 0.286 0.667 1.000 0.800 CB 1.467 Z: 10 10.243 1.852 0.496 0.651 0.889 0.778 CB 1.204 10 residues pruned to eliminate duplicates Z: 20 25.280 1.802 0.765 0.833 1.000 0.684 CB 1.369 27 residues pruned to eliminate duplicates Z: 10 6.766 1.953 0.238 0.463 0.778 0.556 CB 1.246 8 residues pruned to eliminate duplicates Z: 12 11.088 1.798 0.456 0.516 0.818 0.273 CB 1.536 13 residues pruned to eliminate duplicates Z: 14 11.079 1.727 0.357 0.796 0.923 0.615 CB 1.096 14 residues pruned to eliminate duplicates Z: 9 6.221 1.707 0.681 0.317 0.625 0.375 CB 1.501 Z: 7 7.159 1.871 0.308 0.473 0.833 0.500 CB 1.474 Z: 8 10.526 1.886 0.662 0.523 0.857 0.714 O 1.448 Z: 11 6.115 1.643 0.767 0.348 0.700 0.300 CB 1.122 Z: 13 6.146 1.675 0.376 0.377 0.750 0.417 CB 1.171 3 residues pruned to eliminate duplicates Z: 10 7.229 1.994 0.374 0.298 0.667 0.333 CB 1.652 10 residues pruned to eliminate duplicates 6 1.139 1.629 -0.175 0.408 0.400 0.200 O 1.045 ? Z: 11 9.165 1.680 0.687 0.880 0.800 0.600 CB 0.927 12 residues pruned to eliminate duplicates 6 1.491 1.216 0.197 0.353 0.600 0.400 CB 0.895 ? Z: 6 4.026 1.733 0.619 0.298 0.600 0.400 CB 1.341 Z: 8 3.311 1.442 -0.063 0.369 1.000 0.714 CB 1.067 5 residues pruned to eliminate duplicates Z: 18 22.501 2.012 0.343 0.903 1.000 0.882 CB 1.440 18 residues pruned to eliminate duplicates Z: 13 18.093 1.931 0.885 0.872 1.000 0.583 CB 1.045 13 residues pruned to eliminate duplicates Z: 32 20.937 2.002 0.542 0.622 0.871 0.677 CB 1.246 37 residues pruned to eliminate duplicates Z: 6 2.693 1.765 0.122 0.292 0.800 0.600 N 0.959 Z: 6 2.292 1.493 0.822 0.307 0.400 0.400 N 1.166 Z: 6 3.638 1.567 0.603 0.291 0.600 0.400 O 1.365 6 residues pruned to eliminate duplicates Z: 10 12.481 1.751 0.716 0.813 0.889 0.556 O 1.187 10 residues pruned to eliminate duplicates Z: 7 5.622 1.669 0.544 0.499 0.667 0.500 N 1.338 Z: 13 14.774 1.715 0.617 0.928 1.000 0.917 O 1.076 Z: 6 4.731 1.782 0.611 0.719 1.000 0.600 CB 0.605 Z: 6 7.067 1.675 0.642 0.821 1.000 0.800 CB 0.870 Z: 15 14.699 1.709 0.697 0.808 0.929 0.643 CB 1.115 14 residues pruned to eliminate duplicates Z: 8 5.330 1.677 0.497 0.670 0.571 0.571 CB 1.200 Z: 8 5.382 1.641 0.575 0.253 0.857 0.571 CB 1.220 26 residues pruned to eliminate duplicates Z: 13 13.076 1.776 0.836 0.549 0.833 0.667 CB 1.325 9 residues pruned to eliminate duplicates Z: 14 7.158 1.682 0.234 0.558 0.769 0.538 CB 1.175 14 residues pruned to eliminate duplicates Z: 10 8.353 1.528 0.414 0.876 1.000 0.778 CB 0.936 Z: 11 17.663 1.864 0.718 0.912 1.000 1.000 CB 1.235 14 residues pruned to eliminate duplicates Z: 10 4.773 1.618 0.218 0.395 0.778 0.556 CB 1.159 Z: 21 29.591 2.013 0.559 0.841 1.000 0.900 CB 1.572 21 residues pruned to eliminate duplicates Z: 9 2.761 1.308 0.329 0.344 0.625 0.250 O 1.065 Z: 10 6.296 1.738 0.188 0.348 0.889 0.444 CB 1.348 Z: 10 10.341 1.591 0.814 0.885 1.000 1.000 CB 0.862 11 residues pruned to eliminate duplicates Z: 11 13.520 1.899 0.542 0.532 1.000 0.500 O 1.415 14 residues pruned to eliminate duplicates Z: 7 7.951 1.815 0.656 0.506 0.833 0.667 CB 1.288 Z: 11 3.478 1.378 0.154 0.333 0.900 0.500 CB 0.922 Z: 9 8.505 1.688 0.587 0.509 0.875 0.750 CB 1.272 Z: 14 18.809 1.902 0.956 0.897 0.923 0.692 CB 1.087 14 residues pruned to eliminate duplicates Z: 13 6.877 1.765 0.831 0.604 0.917 0.750 CB 0.607 14 residues pruned to eliminate duplicates Z: 6 4.358 1.802 0.597 0.248 0.800 0.400 CB 1.133 Z: 6 5.174 1.566 0.159 0.511 1.000 0.600 N 1.260 Z: 6 3.016 1.682 0.640 0.377 0.600 0.400 CB 0.929 Z: 7 8.836 1.953 0.434 0.509 0.833 0.667 O 1.532 Z: 11 5.794 1.622 0.738 0.525 0.700 0.500 CB 0.906 9 1.423 1.348 0.121 0.229 0.500 0.375 CB 0.913 ? Z: 6 6.092 1.856 0.035 0.691 1.000 1.000 CB 1.191 Z: 7 3.914 1.708 0.897 0.245 0.500 0.333 CB 1.324 6 1.429 1.549 0.201 0.317 0.600 0.400 N 0.701 ? Z: 27 17.087 1.985 0.451 0.609 0.808 0.462 CB 1.299 27 residues pruned to eliminate duplicates Z: 10 11.065 1.750 0.927 0.737 0.889 0.556 CB 0.994 10 residues pruned to eliminate duplicates Z: 9 6.502 1.773 0.822 0.228 0.750 0.375 O 1.302 Z: 13 7.192 1.545 0.532 0.764 0.833 0.667 CB 0.833 Z: 6 7.592 1.845 0.708 0.767 1.000 1.000 CB 0.850 Z: 9 3.946 1.558 0.393 0.504 0.750 0.250 CB 0.854 Z: 9 4.125 1.672 0.327 0.284 0.750 0.250 CB 1.118 Z: 11 3.607 1.583 0.329 0.223 0.700 0.400 CB 1.071 Z: 8 7.385 1.872 0.346 0.631 0.857 0.714 CB 1.142 Z: 10 7.239 1.975 0.398 0.551 0.667 0.222 N 1.248 10 residues pruned to eliminate duplicates Z: 17 11.886 1.917 0.204 0.554 1.000 0.688 CB 1.221 17 residues pruned to eliminate duplicates Z: 6 2.186 1.087 0.235 0.477 0.800 0.400 O 0.932 Z: 12 12.065 1.881 0.640 0.595 0.727 0.364 CB 1.480 Z: 16 6.215 1.754 0.465 0.273 0.733 0.467 CB 1.102 13 residues pruned to eliminate duplicates Z: 9 8.272 1.700 0.599 0.485 0.875 0.500 CB 1.248 Z: 6 4.667 1.623 0.839 0.646 0.800 0.800 CB 0.763 Z: 17 18.907 2.024 0.480 0.794 0.938 0.688 CB 1.300 17 residues pruned to eliminate duplicates Z: 11 7.200 1.613 0.388 0.625 0.700 0.500 N 1.291 9 residues pruned to eliminate duplicates Z: 6 2.804 1.231 0.790 0.612 0.600 0.600 CB 0.853 Z: 20 11.024 1.925 0.482 0.360 0.895 0.368 CB 1.152 36 residues pruned to eliminate duplicates Z: 14 21.114 2.032 0.445 0.859 1.000 0.769 CB 1.467 14 residues pruned to eliminate duplicates Z: 10 7.081 1.687 0.529 0.322 1.000 0.444 CB 1.112 Z: 6 2.292 1.295 0.263 0.323 0.800 0.400 C 0.951 Z: 7 6.501 1.660 1.073 0.807 0.833 0.500 CB 0.708 Z: 7 3.314 1.724 -0.054 0.591 0.667 0.500 N 1.141 Z: 6 4.056 1.324 0.559 0.508 1.000 0.600 CB 0.871 Z: 10 8.102 1.930 0.641 0.573 0.556 0.333 N 1.430 10 residues pruned to eliminate duplicates Z: 6 5.821 1.582 1.073 0.585 0.600 0.400 N 1.219 Z: 17 11.394 1.889 0.915 0.889 1.000 0.875 CB 0.567 18 residues pruned to eliminate duplicates Z: 10 4.981 1.718 0.010 0.444 0.889 0.333 N 1.140 Z: 6 3.376 1.675 0.712 0.257 0.800 0.400 N 0.869 Z: 12 19.249 1.903 0.565 0.832 1.000 0.727 O 1.464 23 residues pruned to eliminate duplicates Z: 7 6.474 1.592 0.953 0.789 1.000 0.833 CB 0.660 Z: 6 3.550 1.564 -0.243 0.504 1.000 0.600 CB 1.337 Z: 9 5.353 1.585 0.457 0.592 0.875 0.375 CB 0.857 Z: 10 4.722 1.542 0.309 0.381 0.667 0.667 N 1.327 Z: 6 2.195 1.678 0.157 0.434 0.600 0.400 CB 0.902 Using tripeptides from previous cycle as seeds 6 0.874 1.740 0.030 0.379 0.600 0.400 CB 0.413 ? Z: 6 2.513 1.286 0.692 0.447 0.800 0.400 N 0.682 Z: 6 5.261 1.502 0.928 0.407 0.800 0.600 N 1.119 6 residues pruned to eliminate duplicates Z: 10 5.441 1.606 0.543 0.505 0.778 0.444 CB 0.936 10 residues pruned to eliminate duplicates Z: 8 3.427 1.749 0.049 0.342 1.000 0.429 CB 0.838 Z: 7 5.593 1.607 0.521 0.575 0.833 0.333 CB 1.042 7 residues pruned to eliminate duplicates Z: 20 8.640 1.732 0.395 0.552 0.895 0.579 CB 0.872 14 residues pruned to eliminate duplicates Z: 11 5.091 1.376 0.477 0.687 0.900 0.600 CB 0.742 30 residues pruned to eliminate duplicates Z: 7 4.239 1.607 0.283 0.651 0.833 0.833 CB 0.875 7 residues pruned to eliminate duplicates Z: 11 4.842 1.764 0.296 0.389 0.800 0.500 CB 0.942 11 residues pruned to eliminate duplicates Z: 7 2.311 1.632 -0.264 0.606 0.833 0.500 CB 0.853 7 residues pruned to eliminate duplicates 6 1.974 1.615 0.071 0.391 0.800 0.200 CB 0.717 ? Z: 15 4.727 1.638 0.886 0.339 0.429 0.143 CB 1.137 Z: 8 3.019 1.292 0.401 0.492 0.857 0.429 N 0.741 8 residues pruned to eliminate duplicates Z: 9 4.095 1.555 0.657 0.180 0.625 0.250 O 1.322 7 residues pruned to eliminate duplicates Z: 10 9.962 1.658 0.562 0.647 0.889 0.444 CB 1.259 13 residues pruned to eliminate duplicates Z: 8 8.226 1.747 0.231 0.798 1.000 0.857 CB 1.114 7 residues pruned to eliminate duplicates Z: 7 11.320 1.863 0.641 0.850 1.000 0.667 CB 1.119 7 residues pruned to eliminate duplicates Z: 11 10.602 1.874 0.564 0.492 0.900 0.700 CB 1.281 11 residues pruned to eliminate duplicates Z: 24 11.479 1.723 0.300 0.373 0.913 0.478 CB 1.341 26 residues pruned to eliminate duplicates Z: 10 8.821 1.949 0.220 0.516 0.889 0.333 CB 1.369 10 residues pruned to eliminate duplicates Z: 11 9.361 1.846 0.424 0.593 0.900 0.700 CB 1.145 11 residues pruned to eliminate duplicates Z: 11 8.043 1.842 0.693 0.590 0.800 0.600 CB 0.936 11 residues pruned to eliminate duplicates Z: 10 5.977 1.811 0.548 0.622 0.667 0.556 CB 0.950 10 residues pruned to eliminate duplicates Z: 15 9.566 1.787 0.564 0.532 0.643 0.286 N 1.379 28 residues pruned to eliminate duplicates Z: 14 13.221 1.785 0.641 0.855 0.769 0.692 O 1.201 14 residues pruned to eliminate duplicates Z: 9 7.770 1.834 0.454 0.501 0.750 0.500 N 1.373 9 residues pruned to eliminate duplicates Z: 24 15.170 1.867 0.673 0.579 0.739 0.304 CB 1.270 24 residues pruned to eliminate duplicates Z: 13 11.195 1.967 0.669 0.563 0.583 0.417 CB 1.587 13 residues pruned to eliminate duplicates Z: 16 16.065 1.897 0.746 0.607 0.733 0.400 CB 1.543 16 residues pruned to eliminate duplicates Z: 23 24.898 1.935 0.897 0.617 0.909 0.500 CB 1.424 25 residues pruned to eliminate duplicates Z: 14 15.891 1.864 0.719 0.762 0.769 0.538 CB 1.416 14 residues pruned to eliminate duplicates Z: 21 8.154 1.872 0.528 0.357 0.550 0.250 CB 1.351 21 residues pruned to eliminate duplicates Z: 22 11.400 1.912 0.508 0.444 0.667 0.333 CB 1.370 22 residues pruned to eliminate duplicates Z: 6 7.990 1.884 0.988 0.520 0.600 0.400 CB 1.559 6 residues pruned to eliminate duplicates Z: 20 13.195 1.738 0.728 0.574 0.684 0.316 N 1.372 20 residues pruned to eliminate duplicates Z: 31 13.328 1.730 0.432 0.427 0.800 0.467 CB 1.324 31 residues pruned to eliminate duplicates Z: 29 13.334 1.927 0.372 0.396 0.821 0.393 CB 1.294 29 residues pruned to eliminate duplicates Z: 7 3.264 1.399 0.477 0.503 1.000 0.667 CB 0.643 7 residues pruned to eliminate duplicates Z: 6 2.059 1.278 0.836 0.191 0.800 0.400 O 0.710 6 residues pruned to eliminate duplicates Z: 11 11.643 1.917 0.737 0.519 1.000 0.800 CB 1.085 12 residues pruned to eliminate duplicates Z: 14 11.159 1.657 0.524 0.731 0.923 0.385 CB 1.079 13 residues pruned to eliminate duplicates Z: 9 12.382 1.691 0.589 0.789 1.000 0.500 CB 1.264 9 residues pruned to eliminate duplicates Z: 13 12.543 1.776 0.636 0.778 0.750 0.500 CB 1.300 13 residues pruned to eliminate duplicates Z: 8 4.132 1.824 0.253 0.329 0.714 0.143 CB 1.154 8 residues pruned to eliminate duplicates Z: 10 5.790 1.736 0.342 0.538 0.778 0.556 CB 1.025 10 residues pruned to eliminate duplicates Z: 16 8.394 1.631 0.504 0.537 0.867 0.600 CB 0.983 16 residues pruned to eliminate duplicates Z: 21 13.362 1.663 0.642 0.575 0.800 0.550 N 1.272 21 residues pruned to eliminate duplicates Z: 11 11.728 1.773 0.764 0.676 0.900 0.600 CB 1.120 11 residues pruned to eliminate duplicates Z: 14 6.941 1.736 0.347 0.538 0.846 0.615 CB 0.938 14 residues pruned to eliminate duplicates Z: 12 6.086 1.682 0.684 0.616 0.636 0.364 CB 0.912 12 residues pruned to eliminate duplicates Z: 12 9.459 1.672 0.714 0.507 0.727 0.636 CB 1.360 12 residues pruned to eliminate duplicates Z: 12 7.607 1.657 0.860 0.503 0.727 0.364 CB 1.020 12 residues pruned to eliminate duplicates Z: 6 6.275 1.827 0.874 0.522 0.800 0.400 CB 1.003 6 residues pruned to eliminate duplicates Z: 6 4.594 1.700 0.875 0.355 0.800 0.000 CB 0.942 6 residues pruned to eliminate duplicates Z: 18 7.276 1.695 0.350 0.682 0.706 0.294 CB 0.925 18 residues pruned to eliminate duplicates Z: 20 8.464 1.762 0.570 0.422 0.684 0.421 CB 1.112 13 residues pruned to eliminate duplicates Z: 20 15.174 1.675 0.731 0.815 0.789 0.632 CB 1.156 27 residues pruned to eliminate duplicates Z: 25 17.279 1.673 0.875 0.819 0.875 0.583 CB 0.974 58 residues pruned to eliminate duplicates Z: 21 14.261 1.661 0.639 0.835 0.900 0.600 CB 0.975 21 residues pruned to eliminate duplicates Z: 11 6.809 1.733 0.434 0.389 0.800 0.600 N 1.217 11 residues pruned to eliminate duplicates Z: 10 13.255 1.822 0.945 0.674 0.889 0.667 CB 1.195 10 residues pruned to eliminate duplicates Z: 12 18.256 1.764 0.856 0.766 1.000 0.818 CB 1.328 12 residues pruned to eliminate duplicates Z: 17 13.616 1.788 0.571 0.650 0.812 0.625 CB 1.297 17 residues pruned to eliminate duplicates Z: 11 13.997 1.910 0.328 0.804 0.900 0.500 CB 1.486 11 residues pruned to eliminate duplicates Z: 24 11.001 1.618 0.318 0.458 0.870 0.348 N 1.292 24 residues pruned to eliminate duplicates Z: 13 16.186 1.794 0.593 0.815 0.917 0.750 N 1.356 13 residues pruned to eliminate duplicates Z: 15 16.185 1.737 0.559 0.856 1.000 0.571 CB 1.178 15 residues pruned to eliminate duplicates Z: 13 11.849 1.708 0.712 0.693 0.833 0.417 CB 1.177 13 residues pruned to eliminate duplicates Z: 14 12.579 1.732 0.597 0.759 0.846 0.692 CB 1.184 14 residues pruned to eliminate duplicates Z: 12 8.128 1.775 0.440 0.604 0.818 0.455 CB 1.062 12 residues pruned to eliminate duplicates Z: 9 5.471 1.680 0.464 0.362 0.875 0.250 CB 1.043 Z: 12 9.433 1.592 0.435 0.713 1.000 0.727 O 1.026 8 residues pruned to eliminate duplicates Z: 11 8.405 1.585 0.609 0.786 0.900 0.700 CB 0.901 10 residues pruned to eliminate duplicates Z: 7 5.036 1.298 0.416 0.767 0.833 0.667 N 1.060 7 residues pruned to eliminate duplicates Z: 9 6.321 1.681 0.459 0.835 0.875 0.625 CB 0.780 9 residues pruned to eliminate duplicates Z: 6 4.020 1.684 0.562 0.702 0.600 0.200 CB 0.948 6 residues pruned to eliminate duplicates Z: 6 3.860 1.695 0.421 0.671 0.800 0.800 CB 0.765 Z: 11 7.420 1.517 0.275 0.873 1.000 0.800 CB 0.884 17 residues pruned to eliminate duplicates Z: 7 6.555 1.640 0.493 0.696 1.000 0.667 CB 0.913 7 residues pruned to eliminate duplicates Z: 8 6.673 1.603 0.682 0.724 0.714 0.429 CB 1.070 8 residues pruned to eliminate duplicates Z: 7 3.668 1.645 0.312 0.461 0.667 0.333 N 1.082 Z: 10 9.926 1.522 0.388 0.883 1.000 0.778 CB 1.132 24 residues pruned to eliminate duplicates Z: 11 9.836 1.483 0.422 0.813 1.000 0.700 CB 1.123 10 residues pruned to eliminate duplicates Z: 11 8.796 1.600 0.695 0.778 0.700 0.500 O 1.147 11 residues pruned to eliminate duplicates Z: 17 8.444 1.830 0.383 0.365 0.750 0.438 CB 1.285 17 residues pruned to eliminate duplicates Z: 15 9.628 1.832 0.553 0.365 0.786 0.357 CB 1.331 15 residues pruned to eliminate duplicates Z: 8 7.929 1.794 0.682 0.504 0.714 0.429 CB 1.385 8 residues pruned to eliminate duplicates Z: 16 12.422 1.894 0.531 0.467 0.867 0.533 CB 1.320 16 residues pruned to eliminate duplicates Z: 14 8.669 2.011 0.339 0.398 0.692 0.308 CB 1.437 14 residues pruned to eliminate duplicates Z: 16 11.201 1.917 0.396 0.368 0.867 0.333 CB 1.437 16 residues pruned to eliminate duplicates Z: 15 8.700 1.757 0.653 0.439 0.714 0.214 N 1.193 22 residues pruned to eliminate duplicates Z: 14 11.472 1.999 0.304 0.451 0.769 0.615 N 1.668 14 residues pruned to eliminate duplicates Z: 9 14.069 1.955 0.739 0.592 0.875 0.750 N 1.531 9 residues pruned to eliminate duplicates Z: 6 2.781 1.693 0.379 0.403 0.600 0.400 CB 0.983 Z: 21 23.675 1.812 0.680 0.894 0.950 0.850 CB 1.314 27 residues pruned to eliminate duplicates Z: 9 10.540 1.894 0.587 0.517 0.875 0.750 O 1.393 Z: 14 20.793 1.961 0.538 0.822 1.000 0.769 CB 1.446 23 residues pruned to eliminate duplicates Z: 15 22.616 1.863 0.864 0.775 0.929 0.714 CB 1.470 15 residues pruned to eliminate duplicates Z: 13 20.375 2.025 0.838 0.717 0.917 0.417 CB 1.417 13 residues pruned to eliminate duplicates Z: 16 21.192 1.954 0.731 0.789 0.867 0.733 CB 1.448 16 residues pruned to eliminate duplicates Z: 14 25.264 1.987 0.827 0.814 0.923 0.769 CB 1.591 14 residues pruned to eliminate duplicates Z: 13 28.236 2.106 0.849 0.859 0.917 0.917 CB 1.681 13 residues pruned to eliminate duplicates Z: 16 20.792 1.933 0.657 0.770 0.933 0.667 CB 1.415 16 residues pruned to eliminate duplicates Z: 15 12.777 1.870 0.733 0.509 0.786 0.357 CB 1.329 15 residues pruned to eliminate duplicates Z: 17 15.232 1.857 0.586 0.698 0.875 0.562 CB 1.234 17 residues pruned to eliminate duplicates Z: 20 21.242 1.870 0.754 0.803 0.895 0.632 CB 1.275 21 residues pruned to eliminate duplicates Z: 20 20.859 1.819 0.835 0.842 0.895 0.684 CB 1.195 19 residues pruned to eliminate duplicates Z: 20 24.168 1.832 0.771 0.858 1.000 0.789 CB 1.259 20 residues pruned to eliminate duplicates Z: 18 20.649 1.911 0.742 0.764 0.882 0.471 CB 1.349 18 residues pruned to eliminate duplicates Z: 19 28.345 1.898 0.992 0.793 0.944 0.778 CB 1.447 19 residues pruned to eliminate duplicates Z: 17 21.643 1.899 0.620 0.748 0.875 0.750 N 1.611 17 residues pruned to eliminate duplicates Z: 9 8.429 1.973 -0.026 0.749 1.000 0.375 CB 1.241 9 residues pruned to eliminate duplicates Z: 13 9.898 2.048 0.217 0.615 0.833 0.500 CB 1.234 13 residues pruned to eliminate duplicates Z: 8 7.804 1.971 0.427 0.702 0.714 0.429 CB 1.222 8 residues pruned to eliminate duplicates Z: 12 15.692 1.969 0.657 0.630 0.909 0.455 N 1.411 12 residues pruned to eliminate duplicates Z: 19 19.329 1.956 0.452 0.767 0.944 0.500 CB 1.340 19 residues pruned to eliminate duplicates Z: 19 23.109 2.056 0.506 0.794 0.944 0.778 CB 1.439 19 residues pruned to eliminate duplicates Z: 15 12.199 2.001 0.324 0.560 0.786 0.429 CB 1.477 15 residues pruned to eliminate duplicates Z: 20 21.571 2.030 0.377 0.792 0.947 0.579 CB 1.447 20 residues pruned to eliminate duplicates Z: 22 23.902 2.027 0.437 0.803 0.952 0.810 CB 1.442 22 residues pruned to eliminate duplicates Z: 21 27.627 2.074 0.554 0.779 1.000 0.700 CB 1.498 21 residues pruned to eliminate duplicates Z: 18 25.565 2.106 0.657 0.736 0.941 0.471 CB 1.527 18 residues pruned to eliminate duplicates Z: 21 27.215 1.948 0.561 0.854 1.000 0.850 CB 1.478 24 residues pruned to eliminate duplicates Z: 18 27.582 2.070 0.657 0.885 1.000 0.882 CB 1.408 18 residues pruned to eliminate duplicates Z: 22 27.756 2.023 0.638 0.795 0.952 0.667 CB 1.482 23 residues pruned to eliminate duplicates Z: 23 27.779 1.959 0.707 0.866 0.955 0.864 CB 1.358 39 residues pruned to eliminate duplicates Z: 23 27.215 1.985 0.649 0.838 0.955 0.682 CB 1.387 23 residues pruned to eliminate duplicates Z: 24 23.297 1.950 0.663 0.759 0.826 0.609 CB 1.440 24 residues pruned to eliminate duplicates Z: 8 3.719 1.872 0.104 0.562 0.571 0.286 O 1.121 8 residues pruned to eliminate duplicates Z: 21 23.555 2.024 0.511 0.774 0.900 0.700 CB 1.501 21 residues pruned to eliminate duplicates Z: 10 12.179 2.113 0.285 0.464 1.000 0.778 CB 1.551 10 residues pruned to eliminate duplicates Z: 18 18.450 2.002 0.431 0.644 1.000 0.824 CB 1.365 27 residues pruned to eliminate duplicates Z: 11 14.569 1.882 0.429 0.813 1.000 0.800 O 1.305 11 residues pruned to eliminate duplicates Z: 10 16.684 1.879 0.537 0.911 1.000 1.000 CB 1.365 10 residues pruned to eliminate duplicates Z: 8 15.639 1.977 0.588 0.861 1.000 0.857 CB 1.384 8 residues pruned to eliminate duplicates Z: 16 17.199 2.041 0.488 0.630 1.000 0.800 CB 1.295 16 residues pruned to eliminate duplicates Z: 14 16.997 2.080 0.467 0.578 1.000 0.846 CB 1.433 14 residues pruned to eliminate duplicates Z: 25 14.881 1.855 0.458 0.501 0.875 0.708 CB 1.282 17 residues pruned to eliminate duplicates Z: 11 13.345 1.810 0.591 0.877 1.000 0.900 CB 1.064 11 residues pruned to eliminate duplicates Z: 20 17.324 1.945 0.621 0.608 1.000 0.842 CB 1.137 28 residues pruned to eliminate duplicates Z: 9 18.229 1.935 0.653 0.902 1.000 0.875 CB 1.437 9 residues pruned to eliminate duplicates Z: 11 18.852 1.805 0.658 0.917 1.000 1.000 CB 1.405 10 residues pruned to eliminate duplicates Z: 11 15.892 1.823 0.602 0.812 1.000 0.900 CB 1.312 11 residues pruned to eliminate duplicates Z: 7 4.244 1.401 0.248 0.706 0.833 0.500 CB 0.986 6 1.898 1.460 -0.212 0.298 0.800 0.200 CB 1.155 ? Z: 8 5.582 1.745 0.501 0.338 0.714 0.429 CB 1.346 8 residues pruned to eliminate duplicates Z: 10 7.248 1.855 0.080 0.356 1.000 0.444 CB 1.410 10 residues pruned to eliminate duplicates Z: 20 10.420 1.809 0.494 0.309 0.737 0.368 CB 1.483 14 residues pruned to eliminate duplicates Z: 8 4.947 1.531 0.794 0.292 0.857 0.429 N 1.003 8 residues pruned to eliminate duplicates Z: 17 10.792 1.867 0.549 0.319 0.750 0.250 CB 1.519 17 residues pruned to eliminate duplicates Z: 6 4.819 1.655 0.390 0.425 0.800 0.200 N 1.266 6 residues pruned to eliminate duplicates Z: 9 6.684 1.961 0.184 0.258 0.875 0.250 O 1.533 9 residues pruned to eliminate duplicates Z: 10 6.889 1.856 0.439 0.414 0.667 0.444 O 1.412 10 residues pruned to eliminate duplicates Z: 22 11.240 1.800 0.525 0.354 0.714 0.238 O 1.464 39 residues pruned to eliminate duplicates Z: 10 9.699 1.827 0.455 0.755 0.889 0.444 CB 1.091 10 residues pruned to eliminate duplicates Z: 9 6.748 1.872 0.484 0.597 0.750 0.500 CB 1.044 9 residues pruned to eliminate duplicates Z: 9 7.247 1.835 0.326 0.463 0.750 0.375 CB 1.458 9 residues pruned to eliminate duplicates Z: 10 8.977 1.800 0.584 0.688 0.778 0.667 CB 1.136 10 residues pruned to eliminate duplicates Z: 11 9.813 1.830 0.433 0.597 0.800 0.400 CB 1.348 11 residues pruned to eliminate duplicates Z: 8 2.987 1.777 0.354 0.386 0.429 0.286 CB 1.235 8 residues pruned to eliminate duplicates Z: 6 4.240 1.832 0.465 0.609 0.600 0.200 CB 1.062 6 residues pruned to eliminate duplicates Z: 7 3.767 1.748 0.504 0.401 0.667 0.500 CB 0.974 7 residues pruned to eliminate duplicates Z: 7 3.607 1.648 0.303 0.388 0.667 0.500 CB 1.158 7 residues pruned to eliminate duplicates Z: 8 2.889 1.915 0.362 0.207 0.571 0.286 CB 1.037 5 residues pruned to eliminate duplicates Z: 7 2.418 1.281 0.922 0.337 0.667 0.333 O 0.719 7 1.330 1.383 0.543 0.397 0.500 0.333 O 0.568 ? Z: 6 3.497 1.654 0.190 0.337 0.800 0.600 O 1.187 Z: 6 12.148 1.875 1.141 0.450 1.000 0.800 N 1.424 6 residues pruned to eliminate duplicates Z: 19 12.917 2.038 0.552 0.301 0.722 0.500 N 1.664 25 residues pruned to eliminate duplicates Z: 18 12.329 2.008 0.754 0.305 0.706 0.471 CB 1.494 18 residues pruned to eliminate duplicates Z: 27 18.363 1.978 0.383 0.500 0.808 0.500 O 1.629 43 residues pruned to eliminate duplicates Z: 12 7.488 1.591 0.505 0.696 0.909 0.545 O 0.868 12 residues pruned to eliminate duplicates Z: 6 3.557 1.954 -0.023 0.639 0.600 0.200 O 1.220 6 residues pruned to eliminate duplicates Z: 10 6.767 1.964 0.087 0.806 0.778 0.556 O 1.040 10 residues pruned to eliminate duplicates Z: 8 5.195 1.966 0.383 0.538 0.571 0.000 CB 1.218 Z: 8 8.410 1.915 0.645 0.718 0.571 0.429 O 1.449 16 residues pruned to eliminate duplicates Z: 10 12.065 2.019 0.151 0.752 0.889 0.444 O 1.555 10 residues pruned to eliminate duplicates Z: 9 8.842 2.028 0.223 0.602 0.750 0.500 CB 1.524 9 residues pruned to eliminate duplicates Z: 12 14.100 2.029 0.317 0.822 0.818 0.818 O 1.472 12 residues pruned to eliminate duplicates Z: 13 17.592 2.046 0.317 0.872 0.917 0.667 O 1.499 13 residues pruned to eliminate duplicates Z: 15 11.737 1.904 0.292 0.644 0.857 0.500 CB 1.300 15 residues pruned to eliminate duplicates Z: 13 18.097 2.039 0.478 0.763 0.833 0.500 CB 1.647 13 residues pruned to eliminate duplicates Z: 12 16.778 2.058 0.372 0.781 0.909 0.545 CB 1.539 12 residues pruned to eliminate duplicates Z: 23 14.944 1.919 0.392 0.523 0.818 0.409 CB 1.425 23 residues pruned to eliminate duplicates Z: 15 5.126 1.686 0.461 0.276 0.643 0.286 CB 1.115 14 residues pruned to eliminate duplicates Z: 13 14.786 1.731 0.798 0.913 0.917 0.917 O 1.059 13 residues pruned to eliminate duplicates Z: 14 13.145 1.709 0.637 0.673 0.923 0.615 CB 1.203 14 residues pruned to eliminate duplicates Z: 14 12.174 1.809 0.585 0.718 0.846 0.692 CB 1.142 14 residues pruned to eliminate duplicates Z: 13 13.703 1.730 0.672 0.811 0.917 0.833 O 1.138 13 residues pruned to eliminate duplicates Z: 11 16.633 1.816 0.656 0.807 1.000 0.600 CB 1.339 11 residues pruned to eliminate duplicates Z: 16 15.055 1.744 0.664 0.618 0.867 0.800 CB 1.382 12 residues pruned to eliminate duplicates Z: 14 15.835 1.686 0.917 0.855 0.923 0.692 CB 1.086 16 residues pruned to eliminate duplicates Z: 10 15.044 1.794 0.929 0.828 1.000 0.667 CB 1.091 10 residues pruned to eliminate duplicates Z: 13 9.937 1.797 0.681 0.589 0.667 0.500 CB 1.308 11 residues pruned to eliminate duplicates Z: 13 17.373 1.813 0.799 0.715 1.000 0.833 CB 1.266 13 residues pruned to eliminate duplicates Z: 13 12.624 1.777 0.478 0.729 1.000 0.583 CB 1.129 13 residues pruned to eliminate duplicates Z: 8 6.100 1.759 0.386 0.578 0.857 0.714 CB 1.023 8 residues pruned to eliminate duplicates Z: 14 8.532 1.785 0.586 0.638 0.769 0.385 CB 0.955 14 residues pruned to eliminate duplicates Z: 14 10.900 1.761 0.776 0.627 0.846 0.231 CB 1.013 14 residues pruned to eliminate duplicates Z: 8 2.913 1.563 0.168 0.301 0.714 0.429 CB 1.054 Z: 19 12.014 1.687 0.406 0.721 0.944 0.722 CB 1.035 19 residues pruned to eliminate duplicates Z: 18 8.621 1.724 0.531 0.406 0.706 0.471 O 1.238 18 residues pruned to eliminate duplicates Z: 7 4.980 1.706 0.603 0.525 0.667 0.667 O 1.088 7 residues pruned to eliminate duplicates Z: 15 11.314 1.761 0.566 0.540 0.786 0.500 N 1.342 15 residues pruned to eliminate duplicates Z: 19 15.846 1.904 0.468 0.675 0.778 0.556 CB 1.462 19 residues pruned to eliminate duplicates Z: 12 13.280 1.920 0.562 0.626 0.818 0.636 CB 1.449 12 residues pruned to eliminate duplicates Z: 13 14.551 1.967 0.493 0.790 0.833 0.583 O 1.330 13 residues pruned to eliminate duplicates Z: 24 16.615 1.742 0.715 0.621 0.826 0.609 CB 1.252 24 residues pruned to eliminate duplicates Z: 19 14.797 1.891 0.453 0.594 0.778 0.444 CB 1.492 19 residues pruned to eliminate duplicates Z: 17 13.718 1.876 0.330 0.688 0.812 0.625 CB 1.423 17 residues pruned to eliminate duplicates Z: 19 15.321 1.915 0.611 0.583 0.778 0.444 CB 1.390 19 residues pruned to eliminate duplicates Z: 14 16.418 1.924 0.650 0.747 0.846 0.462 CB 1.359 14 residues pruned to eliminate duplicates Z: 16 21.338 1.951 0.672 0.720 0.933 0.667 CB 1.484 16 residues pruned to eliminate duplicates Z: 19 18.350 1.706 0.821 0.664 0.944 0.611 CB 1.266 19 residues pruned to eliminate duplicates Z: 17 14.636 1.906 0.618 0.742 0.688 0.562 CB 1.389 17 residues pruned to eliminate duplicates Z: 17 20.232 1.923 0.779 0.816 0.812 0.625 CB 1.382 17 residues pruned to eliminate duplicates Z: 14 13.750 1.744 0.907 0.705 0.846 0.615 CB 1.124 14 residues pruned to eliminate duplicates Z: 17 15.752 1.769 0.778 0.678 0.875 0.625 CB 1.214 17 residues pruned to eliminate duplicates Z: 11 7.608 1.732 0.465 0.642 0.700 0.600 CB 1.186 11 residues pruned to eliminate duplicates Z: 7 6.334 1.592 0.671 0.373 1.000 0.333 CB 1.113 12 residues pruned to eliminate duplicates Z: 6 2.214 1.301 0.375 0.358 0.800 0.200 CB 0.807 6 residues pruned to eliminate duplicates Z: 8 5.020 1.504 0.335 0.440 0.857 0.286 CB 1.173 8 residues pruned to eliminate duplicates Z: 25 12.407 1.727 0.447 0.536 0.792 0.292 CB 1.235 25 residues pruned to eliminate duplicates Z: 12 3.082 1.539 0.431 0.152 0.545 0.091 CB 1.187 12 residues pruned to eliminate duplicates Z: 26 13.144 1.701 0.552 0.488 0.840 0.280 CB 1.200 26 residues pruned to eliminate duplicates Z: 11 4.778 1.627 0.119 0.359 0.800 0.100 N 1.207 11 residues pruned to eliminate duplicates Z: 8 4.984 1.838 0.120 0.812 0.714 0.714 CB 0.977 8 residues pruned to eliminate duplicates Z: 14 10.475 1.830 0.636 0.378 0.769 0.385 O 1.438 15 residues pruned to eliminate duplicates Z: 10 13.607 2.054 0.347 0.875 0.889 0.889 O 1.341 10 residues pruned to eliminate duplicates Z: 15 13.964 1.903 0.672 0.543 0.786 0.214 O 1.430 15 residues pruned to eliminate duplicates Z: 9 10.837 2.114 0.215 0.612 0.875 0.500 O 1.534 9 residues pruned to eliminate duplicates Z: 11 12.429 2.089 0.437 0.658 0.800 0.600 CB 1.413 11 residues pruned to eliminate duplicates Z: 10 13.356 2.089 0.391 0.728 0.889 0.333 CB 1.404 11 residues pruned to eliminate duplicates Z: 12 20.843 1.878 0.841 0.865 1.000 0.818 CB 1.332 10 residues pruned to eliminate duplicates Z: 8 7.114 1.872 0.846 0.875 0.571 0.143 CB 0.990 Z: 10 8.375 1.673 0.597 0.719 0.889 0.444 CB 0.964 8 residues pruned to eliminate duplicates Z: 8 7.589 1.688 0.467 0.723 0.857 0.714 CB 1.106 8 residues pruned to eliminate duplicates Z: 11 3.339 1.742 0.463 0.237 0.600 0.300 CB 0.937 11 residues pruned to eliminate duplicates Z: 10 6.478 1.755 0.620 0.518 0.667 0.444 CB 1.119 10 residues pruned to eliminate duplicates Z: 11 4.576 1.791 0.010 0.482 0.600 0.100 CB 1.358 11 residues pruned to eliminate duplicates Z: 12 6.077 1.526 0.622 0.505 0.818 0.273 N 0.900 12 residues pruned to eliminate duplicates Z: 10 5.982 1.881 0.656 0.313 0.556 0.222 CB 1.418 10 residues pruned to eliminate duplicates Z: 8 5.300 1.662 0.462 0.647 0.714 0.429 CB 1.007 8 residues pruned to eliminate duplicates Z: 11 5.765 1.656 0.534 0.489 0.600 0.100 CB 1.210 10 residues pruned to eliminate duplicates Z: 6 3.990 1.776 0.788 0.626 0.400 0.400 N 1.247 6 residues pruned to eliminate duplicates Z: 8 3.508 1.690 0.562 0.481 0.571 0.286 CB 0.896 8 residues pruned to eliminate duplicates Z: 12 5.840 1.681 0.499 0.312 0.727 0.182 N 1.183 8 residues pruned to eliminate duplicates Z: 9 7.763 1.775 0.417 0.667 0.875 0.375 CB 1.069 10 residues pruned to eliminate duplicates Z: 10 5.970 1.738 0.295 0.624 0.778 0.222 CB 1.012 10 residues pruned to eliminate duplicates Z: 21 7.500 1.759 0.385 0.371 0.750 0.400 CB 1.053 21 residues pruned to eliminate duplicates Z: 9 4.175 1.616 0.438 0.151 0.750 0.375 O 1.301 Z: 7 3.728 1.329 0.384 0.656 0.833 0.333 O 0.858 7 residues pruned to eliminate duplicates Z: 8 6.179 1.702 0.620 0.377 1.000 0.000 CB 0.966 6 1.123 1.432 0.038 0.413 0.600 0.400 CB 0.617 ? Z: 11 7.944 1.404 0.562 0.717 0.900 0.200 O 1.046 11 residues pruned to eliminate duplicates Z: 15 7.725 1.907 0.665 0.183 0.714 0.143 CB 1.333 15 residues pruned to eliminate duplicates Z: 24 9.669 1.949 0.488 0.359 0.696 0.391 CB 1.164 24 residues pruned to eliminate duplicates Z: 16 8.475 1.965 0.308 0.318 0.733 0.533 CB 1.420 16 residues pruned to eliminate duplicates Z: 16 9.531 1.872 0.601 0.301 0.800 0.533 CB 1.282 16 residues pruned to eliminate duplicates Z: 16 8.865 1.958 0.644 0.283 0.733 0.400 CB 1.238 16 residues pruned to eliminate duplicates Z: 11 11.447 2.132 0.632 0.371 0.800 0.500 CB 1.494 11 residues pruned to eliminate duplicates Z: 17 12.678 1.983 0.507 0.350 0.875 0.438 CB 1.427 18 residues pruned to eliminate duplicates Z: 9 14.616 1.825 0.727 0.782 1.000 0.750 O 1.280 17 residues pruned to eliminate duplicates Z: 7 8.269 1.895 0.575 0.687 0.833 0.333 CB 1.143 7 residues pruned to eliminate duplicates Z: 11 11.988 1.923 0.213 0.749 1.000 0.700 CB 1.300 11 residues pruned to eliminate duplicates Z: 13 13.397 2.005 0.698 0.511 0.833 0.250 CB 1.348 13 residues pruned to eliminate duplicates Z: 12 17.063 1.987 0.717 0.657 0.909 0.727 CB 1.434 11 residues pruned to eliminate duplicates Z: 11 17.321 1.916 0.926 0.731 0.900 0.500 CB 1.340 11 residues pruned to eliminate duplicates Z: 12 20.038 2.050 0.674 0.653 1.000 0.636 CB 1.526 12 residues pruned to eliminate duplicates Z: 11 7.568 2.032 0.640 0.199 0.600 0.300 CB 1.713 Z: 12 18.839 1.955 0.648 0.746 1.000 0.909 CB 1.416 20 residues pruned to eliminate duplicates Z: 7 5.756 1.409 1.005 0.448 0.833 0.333 CB 1.053 Z: 7 3.520 1.478 0.893 0.092 0.833 0.167 CB 1.041 Z: 7 5.051 1.335 0.899 0.535 1.000 0.000 N 0.786 Z: 6 3.447 1.508 0.348 0.207 0.800 0.400 CB 1.340 6 residues pruned to eliminate duplicates Z: 12 8.753 1.919 0.244 0.374 0.909 0.364 CB 1.390 12 residues pruned to eliminate duplicates Z: 10 5.787 1.774 0.189 0.289 0.889 0.444 CB 1.305 10 residues pruned to eliminate duplicates Z: 8 7.610 1.522 0.682 0.715 1.000 0.571 O 0.925 Z: 9 10.583 1.630 0.626 0.682 0.875 0.500 CB 1.365 8 residues pruned to eliminate duplicates Z: 7 7.763 1.601 0.729 0.770 0.833 0.500 O 1.082 7 residues pruned to eliminate duplicates Z: 11 11.148 1.718 0.609 0.455 0.900 0.600 CB 1.483 7 residues pruned to eliminate duplicates Z: 11 5.271 1.674 0.573 0.615 0.800 0.500 CB 0.709 Z: 16 14.871 1.693 0.872 0.770 0.933 0.533 CB 1.023 19 residues pruned to eliminate duplicates Z: 11 10.195 1.766 0.705 0.807 0.700 0.500 O 1.170 11 residues pruned to eliminate duplicates Z: 9 10.381 1.844 0.463 0.691 0.750 0.625 O 1.523 9 residues pruned to eliminate duplicates Z: 10 10.712 1.679 1.144 0.467 0.889 0.444 CB 1.155 10 residues pruned to eliminate duplicates Z: 13 13.372 1.866 0.541 0.689 0.750 0.417 N 1.506 13 residues pruned to eliminate duplicates Z: 12 12.223 1.857 0.660 0.575 0.727 0.636 CB 1.528 12 residues pruned to eliminate duplicates Z: 13 13.416 1.828 0.663 0.604 0.750 0.500 CB 1.540 15 residues pruned to eliminate duplicates Z: 14 12.226 1.779 0.445 0.789 0.846 0.615 CB 1.210 14 residues pruned to eliminate duplicates Z: 13 7.342 1.748 0.685 0.444 0.583 0.167 CB 1.307 34 residues pruned to eliminate duplicates Z: 15 13.601 1.769 0.610 0.779 0.857 0.429 CB 1.164 15 residues pruned to eliminate duplicates Z: 18 8.217 1.627 0.447 0.492 0.706 0.059 CB 1.209 15 residues pruned to eliminate duplicates Z: 6 6.982 2.012 0.352 0.473 1.000 0.400 CB 1.179 6 residues pruned to eliminate duplicates Z: 14 5.302 1.970 -0.041 0.443 0.846 0.462 CB 0.975 14 residues pruned to eliminate duplicates Z: 13 9.092 1.999 0.601 0.283 0.833 0.417 CB 1.257 13 residues pruned to eliminate duplicates Z: 28 21.446 2.048 0.431 0.649 0.852 0.593 CB 1.439 28 residues pruned to eliminate duplicates Z: 27 9.281 1.853 0.341 0.264 0.769 0.269 CB 1.247 27 residues pruned to eliminate duplicates Z: 24 14.663 1.867 0.536 0.503 0.913 0.391 CB 1.165 24 residues pruned to eliminate duplicates Z: 13 11.988 2.082 0.094 0.696 0.833 0.417 CB 1.524 13 residues pruned to eliminate duplicates Z: 24 14.014 1.916 0.343 0.522 0.870 0.478 CB 1.278 24 residues pruned to eliminate duplicates Z: 19 11.684 1.977 0.174 0.597 0.889 0.444 CB 1.217 19 residues pruned to eliminate duplicates Z: 30 20.723 2.019 0.281 0.643 0.931 0.517 CB 1.399 30 residues pruned to eliminate duplicates Z: 26 26.501 2.063 0.587 0.797 0.920 0.720 CB 1.357 26 residues pruned to eliminate duplicates Z: 26 16.053 1.967 0.484 0.573 0.880 0.600 CB 1.165 26 residues pruned to eliminate duplicates Z: 24 29.058 2.115 0.641 0.762 1.000 0.696 CB 1.383 26 residues pruned to eliminate duplicates Z: 27 21.239 2.032 0.470 0.772 0.846 0.692 CB 1.295 27 residues pruned to eliminate duplicates Z: 31 23.049 1.999 0.442 0.676 0.933 0.567 CB 1.329 29 residues pruned to eliminate duplicates Z: 25 26.043 2.084 0.520 0.829 0.917 0.875 CB 1.378 25 residues pruned to eliminate duplicates Z: 17 18.484 2.041 0.653 0.569 0.812 0.500 CB 1.577 18 residues pruned to eliminate duplicates Z: 28 21.525 1.966 0.527 0.786 0.889 0.704 CB 1.207 28 residues pruned to eliminate duplicates Z: 27 27.579 2.114 0.604 0.730 0.962 0.615 CB 1.348 28 residues pruned to eliminate duplicates Z: 24 27.717 2.107 0.687 0.801 0.913 0.870 CB 1.368 22 residues pruned to eliminate duplicates Z: 15 19.937 2.017 0.595 0.775 1.000 0.571 CB 1.299 16 residues pruned to eliminate duplicates Z: 26 29.142 2.128 0.544 0.802 0.960 0.760 CB 1.420 24 residues pruned to eliminate duplicates Z: 25 25.495 2.104 0.562 0.821 0.917 0.542 CB 1.308 25 residues pruned to eliminate duplicates Z: 14 17.207 2.040 0.574 0.678 0.846 0.692 CB 1.491 14 residues pruned to eliminate duplicates Z: 43 17.914 1.992 0.447 0.531 0.738 0.548 CB 1.260 26 residues pruned to eliminate duplicates Z: 25 22.805 2.096 0.540 0.773 0.833 0.625 CB 1.359 25 residues pruned to eliminate duplicates Z: 40 21.753 1.986 0.486 0.626 0.897 0.436 CB 1.168 46 residues pruned to eliminate duplicates Z: 12 7.347 1.594 0.324 0.481 0.818 0.364 CB 1.308 12 residues pruned to eliminate duplicates Z: 36 29.512 2.057 0.491 0.680 0.943 0.686 CB 1.461 40 residues pruned to eliminate duplicates Z: 6 4.115 1.737 0.230 0.371 0.800 0.800 N 1.236 Z: 7 6.016 1.605 0.760 0.562 0.833 0.667 CB 0.982 14 residues pruned to eliminate duplicates Z: 9 6.290 1.483 0.646 0.514 1.000 0.750 CB 0.898 Z: 6 3.796 1.718 0.258 0.357 0.600 0.600 CB 1.528 6 residues pruned to eliminate duplicates Z: 7 9.668 1.960 0.408 0.646 1.000 0.667 CB 1.248 8 residues pruned to eliminate duplicates Z: 10 6.415 1.635 1.131 0.292 0.667 0.333 CB 1.162 10 residues pruned to eliminate duplicates Z: 14 3.226 1.778 0.526 0.231 0.538 0.385 CB 0.838 14 residues pruned to eliminate duplicates Z: 11 3.930 1.796 1.018 0.404 0.800 0.400 CB 0.474 11 residues pruned to eliminate duplicates Z: 16 10.829 1.986 0.713 0.331 0.733 0.667 CB 1.348 17 residues pruned to eliminate duplicates 456 residues left after pruning, divided into chains as follows: A: 6 B: 15 C: 6 D: 6 E: 24 F: 24 G: 25 H: 14 I: 21 J: 20 K: 22 L: 19 M: 7 N: 21 O: 38 P: 28 Q: 12 R: 11 S: 26 T: 10 U: 21 V: 36 W: 7 X: 13 Y: 7 Z: 17 CC for partial structure against native data = 32.98 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.673, Connect. = 0.666 for dens.mod. cycle 1 = 0.300, Contrast = 0.767, Connect. = 0.695 for dens.mod. cycle 2 = 0.300, Contrast = 0.879, Connect. = 0.728 for dens.mod. cycle 3 = 0.300, Contrast = 0.887, Connect. = 0.731 for dens.mod. cycle 4 = 0.300, Contrast = 0.891, Connect. = 0.733 for dens.mod. cycle 5 = 0.300, Contrast = 0.888, Connect. = 0.734 for dens.mod. cycle 6 = 0.300, Contrast = 0.886, Connect. = 0.734 for dens.mod. cycle 7 = 0.300, Contrast = 0.881, Connect. = 0.735 for dens.mod. cycle 8 = 0.300, Contrast = 0.878, Connect. = 0.735 for dens.mod. cycle 9 = 0.300, Contrast = 0.873, Connect. = 0.736 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2411 peaks > 0.5 sigma used to seed fragment search Space for about 1615 unique residues taking solvent into account 535 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 20.015 2.121 0.756 0.797 0.833 0.750 CB 1.436 B: 16 29.644 1.982 0.840 0.772 1.000 0.467 CB 1.651 C: 7 8.857 1.951 0.417 0.546 0.833 0.667 O 1.501 D: 13 14.132 2.027 0.453 0.593 0.917 0.917 O 1.383 E: 10 10.546 1.953 0.705 0.291 0.889 0.556 O 1.501 F: 10 10.885 2.049 0.409 0.432 0.889 0.556 CB 1.517 G: 14 8.620 1.979 0.590 0.903 1.000 0.846 CB 0.541 H: 16 12.266 1.982 0.580 0.301 0.733 0.400 CB 1.723 I: 14 10.491 1.914 0.293 0.587 1.000 0.769 O 1.082 14 residues pruned to eliminate duplicates J: 8 11.332 1.939 0.463 0.626 0.857 0.857 CB 1.564 7 residues pruned to eliminate duplicates K: 14 21.862 2.077 0.651 0.792 0.846 0.692 O 1.618 15 residues pruned to eliminate duplicates L: 7 9.671 1.882 0.490 0.526 1.000 0.500 CB 1.373 7 residues pruned to eliminate duplicates M: 12 13.257 1.876 0.695 0.744 0.818 0.455 CB 1.235 N: 7 3.385 1.482 0.751 0.366 0.833 0.500 CB 0.738 O: 8 11.503 1.766 1.005 0.712 0.857 0.714 N 1.181 8 residues pruned to eliminate duplicates P: 13 7.908 1.828 0.509 0.643 0.667 0.333 CB 1.086 13 residues pruned to eliminate duplicates Q: 9 7.529 1.848 0.939 0.699 0.750 0.250 CB 0.825 R: 18 7.051 1.922 0.209 0.273 0.647 0.294 CB 1.472 S: 17 8.399 1.746 0.469 0.321 0.688 0.500 O 1.449 8 residues pruned to eliminate duplicates T: 20 9.353 1.877 0.598 0.225 0.789 0.474 CB 1.250 10 residues pruned to eliminate duplicates U: 7 6.371 1.679 1.059 0.561 0.667 0.667 N 1.064 V: 11 12.722 2.017 0.268 0.841 1.000 0.900 CB 1.173 11 residues pruned to eliminate duplicates W: 21 22.994 1.844 0.646 0.888 0.900 0.900 CB 1.356 X: 8 13.385 1.980 0.699 0.527 0.857 0.571 O 1.708 8 residues pruned to eliminate duplicates Y: 13 25.694 2.104 0.639 0.871 1.000 0.750 O 1.568 12 residues pruned to eliminate duplicates Z: 23 19.465 2.023 0.666 0.774 0.909 0.591 CB 1.063 11 residues pruned to eliminate duplicates Z: 7 2.614 1.592 0.962 0.269 0.500 0.500 CB 0.889 Z: 9 9.483 1.753 0.786 0.770 0.750 0.500 O 1.125 9 residues pruned to eliminate duplicates Z: 6 4.014 1.763 0.127 0.694 0.600 0.400 O 1.261 Z: 10 15.452 1.921 0.857 0.824 0.889 0.778 CB 1.226 Z: 19 27.791 1.893 0.831 0.908 0.944 0.889 CB 1.421 21 residues pruned to eliminate duplicates Z: 7 11.584 2.194 0.543 0.850 1.000 0.833 CB 1.035 7 residues pruned to eliminate duplicates Z: 21 14.135 1.839 0.577 0.411 0.850 0.450 CB 1.408 23 residues pruned to eliminate duplicates Z: 15 12.372 1.909 0.587 0.328 0.857 0.429 O 1.537 15 residues pruned to eliminate duplicates Z: 8 18.782 2.142 0.650 0.850 1.000 0.857 CB 1.488 9 residues pruned to eliminate duplicates Z: 6 4.515 1.742 1.108 0.621 0.600 0.600 CB 0.817 Z: 10 9.066 1.741 0.668 0.604 0.778 0.444 CB 1.212 6 residues pruned to eliminate duplicates Z: 6 5.651 1.993 0.490 0.515 0.800 0.800 CB 1.048 Z: 11 9.198 1.700 0.647 0.789 0.900 0.800 CB 0.895 Z: 7 4.663 1.648 0.838 0.399 0.667 0.667 CB 1.049 Z: 13 17.682 1.883 0.375 0.859 1.000 0.667 O 1.451 Z: 15 11.390 2.030 0.600 0.594 0.857 0.643 CB 1.000 Z: 17 6.253 1.697 0.327 0.312 0.812 0.312 CB 1.052 Z: 11 7.265 1.815 0.724 0.720 0.800 0.400 CB 0.752 11 residues pruned to eliminate duplicates Z: 22 18.912 1.824 0.677 0.807 0.857 0.619 CB 1.204 Z: 7 12.758 1.679 0.882 0.664 1.000 0.833 CB 1.416 6 1.464 1.955 -0.410 0.269 0.600 0.200 CB 1.229 ? Z: 7 9.554 1.525 1.059 0.563 0.833 0.333 CB 1.402 Z: 6 3.403 1.574 0.249 0.466 0.600 0.200 N 1.336 Z: 8 7.981 1.731 0.568 0.681 0.857 0.429 CB 1.098 8 residues pruned to eliminate duplicates Z: 14 24.849 2.090 0.553 0.806 1.000 0.846 CB 1.625 14 residues pruned to eliminate duplicates Z: 10 3.856 1.617 0.672 0.220 0.556 0.222 N 1.187 Z: 14 14.841 1.847 0.761 0.846 0.846 0.615 CB 1.111 14 residues pruned to eliminate duplicates Z: 12 8.863 1.460 0.396 0.839 1.000 0.909 CB 0.979 Z: 17 7.997 1.679 0.516 0.682 0.625 0.375 CB 1.063 11 residues pruned to eliminate duplicates Z: 9 4.337 1.579 0.481 0.650 0.500 0.375 CB 1.141 9 residues pruned to eliminate duplicates Z: 14 4.533 1.523 0.479 0.244 0.769 0.308 CB 0.976 Z: 10 15.275 1.900 0.857 0.913 1.000 1.000 CB 1.022 Z: 11 9.203 1.778 0.532 0.654 0.800 0.600 CB 1.157 Z: 9 5.247 1.515 0.663 0.372 0.750 0.500 N 1.125 9 residues pruned to eliminate duplicates Z: 20 27.526 1.934 0.858 0.794 1.000 0.684 CB 1.359 14 residues pruned to eliminate duplicates Z: 10 3.964 1.444 0.247 0.369 0.778 0.667 N 1.086 Z: 9 10.013 1.877 0.631 0.689 0.875 0.750 CB 1.111 Z: 8 10.662 2.017 0.451 0.525 0.857 0.571 CB 1.567 8 residues pruned to eliminate duplicates Z: 10 7.655 1.875 0.806 0.843 0.889 0.889 CB 0.631 Z: 18 16.798 1.766 0.809 0.885 0.824 0.471 CB 1.118 18 residues pruned to eliminate duplicates Z: 9 5.594 1.868 0.445 0.248 0.750 0.625 CB 1.305 9 residues pruned to eliminate duplicates Z: 8 12.687 1.806 0.782 0.735 1.000 0.714 CB 1.206 9 residues pruned to eliminate duplicates Z: 10 10.609 1.858 0.714 0.796 0.778 0.778 CB 1.101 10 residues pruned to eliminate duplicates Z: 28 11.548 1.889 0.540 0.386 0.815 0.556 CB 1.059 15 residues pruned to eliminate duplicates Z: 11 9.302 1.861 0.664 0.691 0.800 0.600 CB 0.997 11 residues pruned to eliminate duplicates Z: 12 6.518 1.889 0.143 0.292 0.909 0.455 CB 1.264 11 residues pruned to eliminate duplicates Z: 10 4.584 1.697 0.450 0.313 0.667 0.333 CB 1.145 Z: 24 8.087 1.757 0.326 0.276 0.783 0.435 CB 1.192 Z: 8 6.027 1.772 0.867 0.609 0.857 0.714 CB 0.724 Z: 20 28.365 1.999 0.857 0.826 0.895 0.842 CB 1.477 20 residues pruned to eliminate duplicates Z: 22 18.930 1.798 0.619 0.853 0.905 0.762 CB 1.160 Z: 11 7.387 1.799 0.511 0.439 0.700 0.500 CB 1.306 12 residues pruned to eliminate duplicates Z: 20 18.971 1.855 0.394 0.901 0.947 0.895 O 1.268 20 residues pruned to eliminate duplicates Z: 26 26.165 1.988 0.753 0.795 0.960 0.720 CB 1.208 25 residues pruned to eliminate duplicates Z: 8 6.218 1.857 0.778 0.558 0.571 0.571 CB 1.177 Z: 11 7.218 1.965 0.116 0.548 0.900 0.500 CB 1.104 Z: 7 6.383 1.751 0.585 0.672 0.833 0.500 CB 0.961 Z: 12 10.784 1.742 0.811 0.803 0.818 0.727 CB 0.966 Z: 21 16.773 1.821 0.704 0.796 0.850 0.450 CB 1.097 21 residues pruned to eliminate duplicates Z: 12 20.593 2.072 0.440 0.873 0.909 0.727 N 1.666 11 residues pruned to eliminate duplicates Z: 7 4.295 1.686 0.459 0.278 0.667 0.667 N 1.374 Z: 10 6.778 2.064 0.963 0.824 0.889 0.667 CB 0.474 10 residues pruned to eliminate duplicates Z: 9 10.032 2.003 0.648 0.414 0.750 0.500 CB 1.568 9 residues pruned to eliminate duplicates Z: 7 3.590 1.692 0.455 0.553 1.000 0.500 CB 0.565 Z: 14 20.388 1.869 0.758 0.807 0.923 0.846 CB 1.427 14 residues pruned to eliminate duplicates Z: 11 3.393 1.746 0.405 0.218 0.700 0.300 CB 0.871 Z: 12 18.227 1.983 0.578 0.808 1.000 0.818 CB 1.342 12 residues pruned to eliminate duplicates Z: 13 5.398 1.712 0.439 0.272 0.667 0.500 N 1.229 Z: 8 7.650 1.630 0.705 0.689 0.857 0.571 O 1.021 8 residues pruned to eliminate duplicates Z: 8 5.651 1.696 0.725 0.455 0.571 0.571 CB 1.338 Z: 9 15.682 1.920 0.790 0.839 1.000 0.750 CB 1.204 9 residues pruned to eliminate duplicates Z: 6 5.908 1.136 1.155 0.731 1.000 0.800 N 0.877 Z: 10 5.479 1.786 0.493 0.465 0.667 0.111 CB 1.065 10 residues pruned to eliminate duplicates 7 1.135 1.672 -0.504 0.214 0.667 0.500 CB 1.173 ? Z: 7 2.355 1.409 0.045 0.324 0.667 0.500 O 1.188 Z: 10 8.615 1.779 0.847 0.569 0.667 0.556 CB 1.227 Z: 11 9.597 1.837 0.452 0.453 0.800 0.500 O 1.493 Z: 10 7.735 1.880 0.076 0.605 0.889 0.778 CB 1.298 23 residues pruned to eliminate duplicates Z: 11 6.051 1.657 0.403 0.793 0.900 0.600 CB 0.708 Z: 7 4.615 1.714 0.235 0.651 0.667 0.333 N 1.160 7 residues pruned to eliminate duplicates Z: 17 6.750 1.735 0.396 0.266 0.750 0.438 CB 1.213 12 residues pruned to eliminate duplicates Z: 11 3.359 1.812 0.302 0.279 0.600 0.400 CB 0.964 Z: 9 15.786 1.738 1.003 0.880 1.000 0.500 CB 1.162 8 residues pruned to eliminate duplicates Z: 12 18.923 1.967 0.560 0.917 1.000 1.000 CB 1.313 10 residues pruned to eliminate duplicates Z: 8 5.982 1.694 0.367 0.595 0.714 0.714 CB 1.248 8 residues pruned to eliminate duplicates Z: 7 6.023 1.809 0.972 0.704 0.833 0.667 CB 0.687 Z: 7 3.748 1.440 0.060 0.558 0.833 0.833 N 1.137 Z: 14 8.400 1.495 0.418 0.591 0.846 0.538 CB 1.191 Z: 10 11.715 2.008 0.710 0.657 0.889 0.556 CB 1.106 11 residues pruned to eliminate duplicates Z: 13 11.290 1.772 0.376 0.721 0.917 0.667 CB 1.194 13 residues pruned to eliminate duplicates Z: 21 11.497 1.733 0.536 0.577 0.800 0.650 CB 1.121 21 residues pruned to eliminate duplicates Z: 11 13.305 1.859 0.475 0.748 0.900 0.500 O 1.367 11 residues pruned to eliminate duplicates Z: 7 13.526 1.744 0.864 0.833 1.000 0.833 CB 1.275 Z: 16 7.964 1.749 0.633 0.342 0.733 0.333 CB 1.166 16 residues pruned to eliminate duplicates Z: 25 25.449 2.050 0.670 0.823 0.917 0.708 CB 1.252 25 residues pruned to eliminate duplicates Z: 20 12.159 1.787 0.659 0.776 0.737 0.526 CB 1.000 20 residues pruned to eliminate duplicates Z: 6 7.693 1.803 0.394 0.856 1.000 0.600 CB 1.009 6 residues pruned to eliminate duplicates Z: 6 2.915 1.823 0.113 0.295 0.600 0.600 O 1.347 Z: 9 4.556 1.588 0.428 0.332 0.750 0.375 N 1.139 Z: 6 3.065 1.693 0.510 0.398 0.600 0.400 CB 0.995 6 1.401 1.648 0.601 0.106 0.600 0.600 CB 0.653 ? Z: 6 4.660 1.535 0.328 0.610 0.800 0.600 N 1.151 Z: 8 5.054 1.735 0.390 0.273 1.000 0.429 CB 1.025 Z: 6 4.278 1.504 0.502 0.717 0.800 0.400 CB 0.870 Z: 14 9.998 1.879 0.694 0.676 0.615 0.308 CB 1.204 Z: 13 3.143 1.687 1.274 0.330 0.833 0.333 CB 0.342 Z: 6 3.849 1.899 -0.049 0.295 0.800 0.600 O 1.499 6 1.949 1.679 -0.254 0.296 0.800 0.800 CB 1.093 ? Z: 18 6.980 1.680 0.462 0.468 0.706 0.412 CB 1.009 Z: 8 9.197 1.745 0.606 0.524 1.000 0.571 CB 1.211 7 residues pruned to eliminate duplicates Z: 9 9.102 1.541 0.423 0.826 1.000 0.875 CB 1.107 24 residues pruned to eliminate duplicates Z: 11 14.939 1.835 0.902 0.815 0.800 0.600 N 1.287 8 residues pruned to eliminate duplicates Z: 7 2.149 1.444 0.431 0.108 0.667 0.333 N 1.048 Z: 27 18.338 1.646 0.763 0.846 0.846 0.692 CB 1.087 22 residues pruned to eliminate duplicates Z: 12 8.832 1.861 0.279 0.675 0.818 0.455 CB 1.164 12 residues pruned to eliminate duplicates Z: 7 5.583 1.758 0.367 0.569 0.667 0.500 CB 1.330 Z: 7 2.441 1.567 -0.103 0.248 0.833 0.500 CB 1.139 7 residues pruned to eliminate duplicates Z: 6 3.835 1.726 0.206 0.595 0.800 0.400 CB 0.940 6 residues pruned to eliminate duplicates Z: 6 3.664 1.657 0.399 0.536 0.800 0.400 CB 0.853 Z: 6 3.727 1.603 0.062 0.618 0.800 0.600 CB 1.094 6 0.940 1.493 0.806 0.294 0.600 0.600 CB 0.327 ? Z: 6 9.769 2.003 0.518 0.611 1.000 0.600 CB 1.293 16 residues pruned to eliminate duplicates Z: 6 6.131 1.599 0.743 0.851 1.000 0.600 CB 0.728 Z: 7 4.655 1.588 0.051 0.581 1.000 0.833 CB 1.053 Z: 10 7.223 1.641 0.459 0.807 0.889 0.667 CB 0.866 8 residues pruned to eliminate duplicates Z: 17 17.942 1.844 0.735 0.739 0.938 0.375 CB 1.207 17 residues pruned to eliminate duplicates Z: 24 12.735 1.594 0.709 0.711 0.826 0.522 CB 0.974 22 residues pruned to eliminate duplicates Z: 11 2.873 1.568 0.611 0.147 0.500 0.300 CB 1.112 Z: 13 7.175 1.782 0.463 0.648 0.833 0.667 CB 0.831 13 residues pruned to eliminate duplicates Z: 7 8.805 1.826 0.639 0.790 0.667 0.500 CB 1.397 7 residues pruned to eliminate duplicates Z: 25 12.051 1.679 0.603 0.418 0.833 0.292 CB 1.194 12 residues pruned to eliminate duplicates 6 1.992 1.577 0.794 0.662 0.800 0.400 CB 0.339 ? Z: 13 3.324 1.578 0.346 0.421 0.833 0.333 CB 0.588 Z: 6 5.594 1.529 0.468 0.662 0.800 0.600 O 1.198 Z: 15 7.180 1.773 0.524 0.356 0.643 0.357 CB 1.290 15 residues pruned to eliminate duplicates Z: 6 4.699 1.962 0.805 0.728 0.800 0.600 CB 0.604 Z: 22 13.830 1.763 0.494 0.825 0.857 0.667 CB 1.009 22 residues pruned to eliminate duplicates Z: 10 3.570 1.704 0.062 0.321 0.778 0.444 O 1.030 Z: 6 6.193 1.670 0.202 0.515 1.000 0.800 CB 1.359 Z: 7 3.576 1.579 0.369 0.406 0.667 0.500 N 1.118 5 residues pruned to eliminate duplicates Z: 7 5.794 1.596 0.647 0.495 0.667 0.500 CB 1.357 Z: 17 21.434 1.955 0.928 0.565 0.875 0.625 N 1.525 17 residues pruned to eliminate duplicates Z: 8 6.625 1.677 0.296 0.751 1.000 1.000 CB 0.921 14 residues pruned to eliminate duplicates Z: 13 6.399 1.785 0.268 0.364 0.750 0.583 CB 1.259 Z: 6 5.283 1.833 -0.131 0.534 1.000 0.400 O 1.435 Z: 7 6.124 1.692 0.367 0.432 1.000 0.333 CB 1.160 Z: 13 16.737 1.888 0.800 0.779 0.833 0.583 CB 1.334 14 residues pruned to eliminate duplicates Z: 6 4.264 1.549 0.386 0.388 0.800 0.400 N 1.251 Z: 7 3.492 1.867 -0.212 0.314 0.833 0.500 CB 1.428 Z: 12 16.253 1.923 0.524 0.737 0.909 0.636 O 1.486 12 residues pruned to eliminate duplicates Z: 8 4.319 1.544 0.103 0.480 0.857 0.714 N 1.141 Z: 6 2.479 1.771 0.270 0.292 0.800 0.400 CB 0.778 Z: 10 9.950 1.844 0.833 0.831 1.000 0.778 CB 0.737 24 residues pruned to eliminate duplicates Z: 7 4.995 1.360 1.128 0.580 0.667 0.333 CB 0.979 Z: 6 7.065 1.891 0.494 0.492 0.800 0.600 CB 1.409 7 residues pruned to eliminate duplicates Z: 14 8.253 1.708 0.353 0.513 0.769 0.462 CB 1.271 12 residues pruned to eliminate duplicates Z: 14 11.099 1.667 0.701 0.348 0.846 0.692 N 1.514 14 residues pruned to eliminate duplicates Z: 13 9.465 1.713 0.316 0.786 0.833 0.583 CB 1.131 13 residues pruned to eliminate duplicates Z: 6 3.246 1.642 0.467 0.373 0.600 0.400 N 1.150 Z: 16 16.151 1.778 0.709 0.810 0.867 0.667 CB 1.208 16 residues pruned to eliminate duplicates 7 1.714 1.503 0.325 0.226 0.500 0.333 CB 0.968 ? Z: 16 5.741 1.811 0.355 0.325 0.733 0.467 CB 0.999 Z: 9 11.354 1.923 0.508 0.621 0.875 0.625 CB 1.411 10 residues pruned to eliminate duplicates Z: 9 3.859 1.841 -0.001 0.323 0.750 0.625 CB 1.202 Z: 11 10.257 1.935 0.460 0.778 1.000 0.600 CB 0.899 11 residues pruned to eliminate duplicates Z: 6 3.202 1.488 0.431 0.494 0.800 0.800 N 0.846 Z: 6 3.950 1.689 1.261 0.339 0.600 0.400 CB 0.920 Z: 17 8.374 1.662 0.609 0.424 0.750 0.562 CB 1.130 16 residues pruned to eliminate duplicates Z: 6 2.573 1.798 -0.080 0.364 0.800 0.400 CB 1.007 Z: 18 15.816 1.895 0.664 0.598 0.824 0.647 CB 1.345 11 residues pruned to eliminate duplicates Z: 10 7.386 1.905 0.613 0.717 0.778 0.778 CB 0.846 Z: 7 3.461 1.665 0.575 0.608 0.667 0.500 CB 0.730 8 residues pruned to eliminate duplicates Z: 6 5.459 1.738 0.497 0.627 0.800 0.600 CB 1.041 Z: 6 2.442 1.591 0.270 0.298 0.600 0.600 N 1.129 Z: 7 4.418 1.242 0.397 0.513 1.000 0.333 CB 1.027 Z: 17 8.804 1.667 0.234 0.425 0.875 0.562 CB 1.322 17 residues pruned to eliminate duplicates Z: 6 2.083 1.428 0.459 0.797 0.800 0.800 CB 0.431 Z: 7 5.596 1.852 0.632 0.425 0.833 0.667 CB 0.980 7 residues pruned to eliminate duplicates 6 1.245 1.533 0.038 0.297 0.600 0.400 CB 0.733 ? Z: 23 8.337 1.841 0.274 0.307 0.727 0.455 CB 1.290 15 residues pruned to eliminate duplicates 7 1.730 1.288 1.059 0.310 0.500 0.500 CB 0.657 ? Z: 6 5.702 2.072 0.293 0.464 0.800 0.800 CB 1.234 7 residues pruned to eliminate duplicates Z: 10 5.755 1.413 0.542 0.717 0.778 0.556 CB 0.930 Z: 17 9.610 1.780 0.584 0.545 0.625 0.375 CB 1.304 17 residues pruned to eliminate duplicates Z: 8 10.880 1.620 0.441 0.863 1.000 1.000 CB 1.292 8 residues pruned to eliminate duplicates Z: 17 9.113 1.808 0.618 0.361 0.688 0.375 N 1.315 31 residues pruned to eliminate duplicates Z: 8 5.394 1.829 0.499 0.675 0.714 0.571 CB 0.886 Z: 8 9.344 1.899 0.715 0.803 1.000 0.714 CB 0.833 4 residues pruned to eliminate duplicates Z: 18 10.237 1.844 0.805 0.727 0.765 0.471 CB 0.795 18 residues pruned to eliminate duplicates Z: 9 8.048 1.882 0.960 0.661 0.875 0.625 CB 0.759 Z: 6 6.796 1.602 0.709 0.492 1.000 0.400 N 1.119 Z: 11 10.083 1.681 0.751 0.780 0.900 0.800 CB 0.940 11 residues pruned to eliminate duplicates Z: 15 8.646 1.694 0.574 0.517 0.714 0.571 CB 1.193 15 residues pruned to eliminate duplicates Z: 7 2.191 1.795 0.002 0.408 0.500 0.333 CB 1.095 Z: 6 5.862 1.701 0.662 0.444 0.800 0.400 N 1.229 Z: 9 7.504 1.397 0.300 0.840 1.000 0.750 O 1.090 9 residues pruned to eliminate duplicates Z: 7 3.845 1.405 0.679 0.583 0.667 0.333 O 0.921 Z: 17 10.341 1.761 0.814 0.404 0.812 0.500 CB 1.102 19 residues pruned to eliminate duplicates Z: 9 4.638 1.844 -0.083 0.319 0.875 0.625 CB 1.352 Z: 8 12.042 1.762 0.441 0.884 1.000 0.857 CB 1.295 7 residues pruned to eliminate duplicates Z: 7 2.236 1.224 0.377 0.384 0.667 0.500 CB 0.919 7 residues pruned to eliminate duplicates Z: 6 3.752 1.432 0.812 0.479 0.800 0.400 CB 0.826 Z: 9 6.638 1.663 0.571 0.350 0.875 0.750 N 1.208 9 residues pruned to eliminate duplicates Z: 11 11.704 1.972 0.876 0.888 1.000 0.900 CB 0.721 Z: 14 19.931 1.959 0.806 0.874 0.923 0.769 CB 1.232 14 residues pruned to eliminate duplicates Z: 7 2.756 1.630 -0.360 0.500 1.000 0.667 CB 1.078 Z: 7 5.497 1.719 0.543 0.463 0.667 0.500 CB 1.318 Z: 8 4.480 1.397 0.416 0.557 0.714 0.571 N 1.134 Z: 6 7.819 1.849 0.649 0.460 0.800 0.800 CB 1.493 Z: 12 6.685 1.483 0.420 0.391 0.909 0.364 CB 1.182 12 residues pruned to eliminate duplicates Z: 9 6.656 1.584 0.437 0.901 1.000 0.750 CB 0.738 8 residues pruned to eliminate duplicates Z: 6 2.760 1.777 -0.292 0.477 0.800 0.400 CB 1.255 Z: 8 3.519 1.838 0.673 0.705 0.714 0.571 CB 0.503 6 1.440 1.626 0.219 0.303 0.600 0.600 CB 0.674 ? Z: 10 5.367 1.645 0.566 0.662 0.667 0.444 CB 0.897 10 residues pruned to eliminate duplicates Z: 11 10.605 1.908 0.398 0.523 1.000 0.700 CB 1.229 14 residues pruned to eliminate duplicates Z: 8 5.124 1.877 0.138 0.450 1.000 0.714 CB 0.954 Z: 8 3.261 1.637 0.297 0.310 0.571 0.429 O 1.255 8 residues pruned to eliminate duplicates Z: 13 16.048 1.935 0.717 0.857 0.917 0.750 CB 1.121 45 residues pruned to eliminate duplicates Z: 6 4.015 1.687 0.843 0.840 1.000 1.000 CB 0.431 Z: 17 11.756 1.807 0.399 0.748 0.812 0.625 CB 1.147 16 residues pruned to eliminate duplicates Z: 7 4.142 1.496 0.508 0.278 0.833 0.167 O 1.157 Z: 24 8.232 1.707 0.286 0.325 0.783 0.217 CB 1.211 30 residues pruned to eliminate duplicates Z: 6 3.194 1.679 0.332 0.100 0.800 0.600 CB 1.330 Z: 12 4.349 1.496 0.368 0.258 0.727 0.182 N 1.162 Z: 7 5.278 1.583 0.570 0.782 0.833 0.667 CB 0.812 Z: 13 5.524 1.659 0.212 0.433 0.833 0.500 CB 1.021 Z: 7 4.438 1.506 0.357 0.535 0.833 0.667 O 1.028 Z: 7 4.626 1.794 0.528 0.577 0.667 0.500 CB 0.960 Z: 7 4.456 1.658 -0.048 0.551 1.000 0.500 CB 1.096 Z: 7 2.306 1.301 0.236 0.398 0.667 0.333 N 0.978 Z: 7 3.443 1.397 0.374 0.378 0.833 0.333 N 1.001 Z: 9 5.614 1.777 0.601 0.202 0.750 0.500 N 1.325 Using tripeptides from previous cycle as seeds Z: 6 4.488 1.603 0.751 0.296 0.800 0.600 O 1.123 6 residues pruned to eliminate duplicates Z: 6 7.916 2.016 0.482 0.661 0.800 0.800 CB 1.276 7 residues pruned to eliminate duplicates Z: 7 5.173 1.612 0.116 0.517 1.000 0.667 CA 1.154 5 residues pruned to eliminate duplicates Z: 6 5.694 1.772 0.446 0.307 0.800 0.800 N 1.540 6 residues pruned to eliminate duplicates Z: 11 7.675 1.955 0.346 0.330 0.800 0.600 CB 1.390 9 residues pruned to eliminate duplicates 7 1.916 1.559 0.157 0.185 0.667 0.167 CB 0.949 ? Z: 7 4.029 1.665 0.445 0.814 0.833 0.667 CB 0.624 7 residues pruned to eliminate duplicates Z: 8 7.423 1.712 0.704 0.684 1.000 0.571 CB 0.812 8 residues pruned to eliminate duplicates Z: 8 5.957 1.807 0.268 0.716 0.857 0.143 CB 0.943 7 residues pruned to eliminate duplicates Z: 8 7.564 1.779 0.659 0.864 1.000 0.857 CB 0.710 8 residues pruned to eliminate duplicates Z: 18 7.496 1.820 0.195 0.499 0.824 0.588 CB 1.017 18 residues pruned to eliminate duplicates Z: 25 8.781 1.746 0.193 0.484 0.833 0.625 CB 1.050 25 residues pruned to eliminate duplicates Z: 19 6.693 1.809 0.122 0.432 0.833 0.389 CB 1.000 18 residues pruned to eliminate duplicates Z: 10 6.858 1.718 0.226 0.594 0.889 0.778 CB 1.117 10 residues pruned to eliminate duplicates Z: 20 11.248 1.819 0.210 0.526 0.895 0.526 CB 1.278 34 residues pruned to eliminate duplicates Z: 7 5.873 1.806 0.100 0.630 1.000 0.667 CB 1.068 7 residues pruned to eliminate duplicates Z: 17 7.252 1.773 0.055 0.467 0.812 0.500 CB 1.234 17 residues pruned to eliminate duplicates Z: 7 5.131 1.861 0.151 0.475 1.000 0.500 CB 1.002 7 residues pruned to eliminate duplicates Z: 10 4.636 1.665 0.336 0.408 0.667 0.333 CB 1.147 10 residues pruned to eliminate duplicates Z: 22 8.173 1.764 0.301 0.491 0.857 0.524 CB 0.915 18 residues pruned to eliminate duplicates Z: 8 4.716 1.585 0.170 0.742 0.857 0.714 CB 0.902 8 residues pruned to eliminate duplicates Z: 8 6.907 1.772 0.138 0.756 0.857 0.571 CB 1.203 Z: 13 7.842 1.560 0.426 0.742 0.833 0.583 CB 0.984 18 residues pruned to eliminate duplicates Z: 12 8.995 1.630 0.535 0.743 0.909 0.818 CB 0.960 13 residues pruned to eliminate duplicates Z: 10 9.297 1.648 0.527 0.740 0.889 0.889 CB 1.118 10 residues pruned to eliminate duplicates Z: 14 6.471 1.784 0.218 0.316 0.769 0.538 CB 1.315 14 residues pruned to eliminate duplicates Z: 9 7.835 1.862 0.540 0.431 0.750 0.750 CB 1.383 Z: 11 6.803 1.675 0.563 0.706 0.800 0.800 CB 0.852 9 residues pruned to eliminate duplicates Z: 8 8.544 1.658 0.700 0.669 0.857 0.429 CB 1.144 19 residues pruned to eliminate duplicates Z: 12 11.318 1.693 0.510 0.608 1.000 0.545 CB 1.205 24 residues pruned to eliminate duplicates Z: 11 11.093 1.718 0.481 0.632 1.000 0.600 CB 1.219 11 residues pruned to eliminate duplicates Z: 12 8.875 1.817 0.428 0.451 0.818 0.455 N 1.325 12 residues pruned to eliminate duplicates Z: 20 11.687 1.754 0.476 0.407 0.842 0.474 N 1.356 31 residues pruned to eliminate duplicates Z: 14 13.832 1.858 0.643 0.694 0.769 0.462 CB 1.368 14 residues pruned to eliminate duplicates Z: 10 7.067 1.780 0.480 0.600 0.778 0.222 N 1.046 Z: 16 19.381 1.740 0.929 0.773 0.933 0.733 CB 1.255 22 residues pruned to eliminate duplicates Z: 11 9.048 1.859 0.840 0.707 0.600 0.300 CB 1.155 11 residues pruned to eliminate duplicates Z: 19 12.763 1.737 0.772 0.502 0.833 0.444 CB 1.170 31 residues pruned to eliminate duplicates Z: 8 9.571 1.799 1.223 0.768 0.571 0.429 CB 1.248 8 residues pruned to eliminate duplicates Z: 14 10.089 1.759 0.427 0.569 0.769 0.308 CB 1.355 14 residues pruned to eliminate duplicates Z: 15 10.019 1.795 0.595 0.728 0.714 0.286 CB 1.066 15 residues pruned to eliminate duplicates Z: 10 5.156 1.799 0.568 0.360 0.556 0.222 N 1.276 Z: 14 16.207 1.820 0.793 0.843 0.846 0.692 CB 1.212 24 residues pruned to eliminate duplicates Z: 13 13.763 1.850 0.889 0.822 0.667 0.250 CB 1.290 13 residues pruned to eliminate duplicates Z: 19 8.762 1.876 0.536 0.237 0.722 0.333 N 1.347 18 residues pruned to eliminate duplicates Z: 13 12.706 1.657 1.227 0.742 0.833 0.667 CB 0.961 12 residues pruned to eliminate duplicates Z: 12 15.776 1.884 0.812 0.840 0.727 0.455 CB 1.430 12 residues pruned to eliminate duplicates Z: 12 8.422 1.606 0.748 0.738 0.818 0.364 N 0.893 12 residues pruned to eliminate duplicates Z: 9 6.276 1.707 0.428 0.533 0.875 0.750 CB 1.007 9 residues pruned to eliminate duplicates Z: 9 5.190 1.817 0.132 0.547 0.875 0.625 CB 0.975 9 residues pruned to eliminate duplicates Z: 13 5.372 1.639 0.291 0.482 0.750 0.583 CB 0.995 13 residues pruned to eliminate duplicates Z: 11 8.250 1.815 0.470 0.551 0.800 0.500 CB 1.163 11 residues pruned to eliminate duplicates Z: 19 12.667 1.755 0.459 0.599 0.778 0.389 CB 1.364 19 residues pruned to eliminate duplicates Z: 8 6.238 1.679 0.381 0.701 0.714 0.143 CB 1.186 8 residues pruned to eliminate duplicates Z: 12 8.979 1.772 0.538 0.736 0.727 0.636 CB 1.105 12 residues pruned to eliminate duplicates Z: 23 13.864 1.733 0.385 0.628 0.818 0.500 CB 1.334 23 residues pruned to eliminate duplicates Z: 11 7.027 1.710 0.323 0.686 0.800 0.500 CB 1.035 11 residues pruned to eliminate duplicates Z: 20 12.596 1.790 0.201 0.622 0.842 0.632 N 1.422 20 residues pruned to eliminate duplicates Z: 14 13.060 1.716 0.579 0.665 0.846 0.538 CB 1.356 14 residues pruned to eliminate duplicates Z: 11 15.207 1.833 0.581 0.742 0.900 0.500 N 1.485 11 residues pruned to eliminate duplicates Z: 11 9.546 1.631 0.641 0.586 0.800 0.600 O 1.298 11 residues pruned to eliminate duplicates Z: 10 14.804 1.808 0.631 0.795 0.889 0.556 O 1.453 10 residues pruned to eliminate duplicates Z: 18 14.364 1.814 0.493 0.691 0.882 0.647 CB 1.224 18 residues pruned to eliminate duplicates Z: 13 16.614 1.790 0.640 0.752 0.917 0.500 CB 1.424 13 residues pruned to eliminate duplicates Z: 17 16.770 1.785 0.460 0.731 0.938 0.688 CB 1.395 17 residues pruned to eliminate duplicates Z: 15 15.018 1.787 0.554 0.787 0.857 0.714 O 1.310 15 residues pruned to eliminate duplicates Z: 14 18.349 1.790 0.541 0.847 1.000 0.769 O 1.369 14 residues pruned to eliminate duplicates Z: 17 13.706 1.623 0.647 0.746 0.875 0.562 CB 1.176 17 residues pruned to eliminate duplicates Z: 14 6.506 1.667 0.532 0.615 0.615 0.154 CB 1.030 14 residues pruned to eliminate duplicates Z: 8 3.678 1.596 0.354 0.479 0.714 0.429 CB 0.920 Z: 6 3.473 1.667 0.154 0.532 0.800 0.400 CB 0.978 6 residues pruned to eliminate duplicates Z: 11 4.254 1.484 0.329 0.640 0.900 0.400 CB 0.665 Z: 8 6.108 1.554 0.584 0.841 1.000 0.857 CB 0.700 13 residues pruned to eliminate duplicates Z: 10 7.260 1.551 0.515 0.857 1.000 0.889 CB 0.758 10 residues pruned to eliminate duplicates Z: 6 5.107 1.610 0.506 0.585 1.000 0.800 CB 0.868 Z: 7 7.190 1.682 0.433 0.702 1.000 0.333 CB 1.013 13 residues pruned to eliminate duplicates Z: 8 8.012 1.617 0.527 0.741 1.000 0.286 CB 0.989 16 residues pruned to eliminate duplicates Z: 7 7.728 1.727 0.572 0.744 1.000 0.500 CB 0.934 7 residues pruned to eliminate duplicates Z: 6 8.088 1.772 0.504 0.667 1.000 0.600 CB 1.163 6 residues pruned to eliminate duplicates Z: 12 3.771 1.514 0.162 0.333 0.727 0.273 CB 1.067 Z: 12 7.266 1.550 0.457 0.750 0.909 0.636 CB 0.854 30 residues pruned to eliminate duplicates Z: 10 7.541 1.595 0.320 0.760 0.889 0.667 CB 1.066 10 residues pruned to eliminate duplicates Z: 11 4.473 1.616 0.457 0.487 0.700 0.500 O 0.869 Z: 10 8.167 1.692 0.597 0.798 0.667 0.444 CB 1.165 11 residues pruned to eliminate duplicates Z: 10 6.635 1.259 0.726 0.718 0.889 0.667 CB 0.941 10 residues pruned to eliminate duplicates Z: 17 8.614 1.702 0.332 0.318 0.812 0.438 CB 1.428 10 residues pruned to eliminate duplicates Z: 10 7.632 1.845 0.388 0.687 0.667 0.667 CB 1.255 10 residues pruned to eliminate duplicates Z: 13 10.342 1.907 0.841 0.464 0.583 0.417 CB 1.512 13 residues pruned to eliminate duplicates Z: 13 11.268 2.034 0.728 0.398 0.667 0.333 CB 1.546 30 residues pruned to eliminate duplicates Z: 15 13.591 1.951 0.663 0.553 0.786 0.500 CB 1.353 35 residues pruned to eliminate duplicates Z: 10 14.100 2.024 0.711 0.555 0.889 0.667 O 1.446 9 residues pruned to eliminate duplicates Z: 7 7.383 1.886 0.340 0.554 0.833 0.167 O 1.357 7 residues pruned to eliminate duplicates Z: 9 5.997 2.023 0.210 0.405 0.625 0.500 N 1.530 9 residues pruned to eliminate duplicates Z: 16 10.024 1.913 0.318 0.463 0.733 0.600 N 1.454 16 residues pruned to eliminate duplicates Z: 17 9.745 1.758 0.463 0.447 0.875 0.375 N 1.143 17 residues pruned to eliminate duplicates Z: 12 20.716 2.052 0.667 0.778 1.000 0.818 CB 1.429 12 residues pruned to eliminate duplicates Z: 11 11.581 1.858 0.488 0.514 0.900 0.600 CB 1.452 11 residues pruned to eliminate duplicates Z: 15 15.935 2.027 0.642 0.758 0.714 0.571 CB 1.424 15 residues pruned to eliminate duplicates Z: 19 18.359 1.870 0.828 0.678 0.778 0.444 CB 1.382 19 residues pruned to eliminate duplicates Z: 17 23.519 1.864 0.710 0.744 1.000 0.438 CB 1.483 17 residues pruned to eliminate duplicates Z: 20 22.545 1.925 0.672 0.814 0.895 0.526 CB 1.368 20 residues pruned to eliminate duplicates Z: 15 18.389 2.011 0.614 0.728 0.857 0.643 CB 1.439 15 residues pruned to eliminate duplicates Z: 16 20.650 1.985 0.799 0.783 0.800 0.667 CB 1.454 16 residues pruned to eliminate duplicates Z: 17 20.402 1.935 0.664 0.831 0.875 0.750 CB 1.360 17 residues pruned to eliminate duplicates Z: 20 30.326 1.908 0.799 0.924 1.000 0.842 CB 1.423 19 residues pruned to eliminate duplicates Z: 20 27.217 1.904 0.712 0.905 1.000 0.947 CB 1.364 20 residues pruned to eliminate duplicates Z: 27 15.811 1.824 0.477 0.646 0.769 0.654 CB 1.305 27 residues pruned to eliminate duplicates Z: 18 24.124 1.987 0.666 0.852 0.941 0.765 CB 1.389 18 residues pruned to eliminate duplicates Z: 18 22.757 1.898 0.738 0.767 0.941 0.647 CB 1.403 18 residues pruned to eliminate duplicates Z: 24 24.031 1.857 0.794 0.721 0.957 0.565 CB 1.287 25 residues pruned to eliminate duplicates Z: 19 31.631 1.929 0.924 0.908 1.000 0.778 CB 1.427 18 residues pruned to eliminate duplicates Z: 20 28.445 1.882 0.973 0.892 0.947 0.684 CB 1.332 20 residues pruned to eliminate duplicates Z: 20 22.467 1.845 0.722 0.856 0.895 0.684 CB 1.337 20 residues pruned to eliminate duplicates Z: 7 4.850 1.755 0.430 0.622 0.833 0.667 N 0.844 7 residues pruned to eliminate duplicates Z: 13 8.793 1.907 0.664 0.456 0.583 0.417 CB 1.434 13 residues pruned to eliminate duplicates Z: 15 23.614 1.979 0.689 0.826 1.000 0.714 CB 1.423 15 residues pruned to eliminate duplicates Z: 14 13.830 1.965 0.631 0.575 0.846 0.308 N 1.316 14 residues pruned to eliminate duplicates Z: 15 11.545 1.811 0.546 0.502 0.786 0.357 CB 1.399 15 residues pruned to eliminate duplicates Z: 23 25.306 1.879 0.750 0.806 0.909 0.773 CB 1.382 23 residues pruned to eliminate duplicates Z: 13 11.666 1.926 0.705 0.660 0.750 0.583 CB 1.178 13 residues pruned to eliminate duplicates Z: 19 19.525 1.988 0.541 0.655 0.889 0.500 CB 1.463 19 residues pruned to eliminate duplicates Z: 17 23.234 2.043 0.669 0.786 0.875 0.562 CB 1.514 17 residues pruned to eliminate duplicates Z: 19 21.586 2.061 0.838 0.702 0.833 0.444 CB 1.340 19 residues pruned to eliminate duplicates Z: 17 26.374 2.073 0.867 0.769 0.875 0.500 CB 1.535 17 residues pruned to eliminate duplicates Z: 16 22.195 2.094 0.706 0.775 0.867 0.733 CB 1.451 16 residues pruned to eliminate duplicates Z: 17 22.764 2.014 0.691 0.815 0.875 0.562 CB 1.453 17 residues pruned to eliminate duplicates Z: 21 26.010 2.017 0.523 0.799 1.000 0.700 O 1.457 21 residues pruned to eliminate duplicates Z: 21 17.142 1.839 0.671 0.659 0.850 0.350 CB 1.266 21 residues pruned to eliminate duplicates Z: 23 22.352 1.980 0.660 0.780 0.864 0.636 CB 1.312 23 residues pruned to eliminate duplicates Z: 21 28.122 2.019 0.674 0.786 1.000 0.550 CB 1.447 21 residues pruned to eliminate duplicates Z: 20 30.148 2.011 0.885 0.803 0.947 0.526 CB 1.478 20 residues pruned to eliminate duplicates Z: 20 18.567 1.951 0.540 0.628 0.842 0.579 CB 1.494 20 residues pruned to eliminate duplicates Z: 20 11.927 1.825 0.362 0.539 0.737 0.421 CB 1.438 20 residues pruned to eliminate duplicates Z: 15 16.899 2.007 0.703 0.550 1.000 0.643 CB 1.258 18 residues pruned to eliminate duplicates Z: 6 8.091 1.908 0.934 0.382 0.800 0.600 CB 1.391 6 residues pruned to eliminate duplicates Z: 15 11.495 2.042 0.340 0.579 0.929 0.571 CB 1.120 15 residues pruned to eliminate duplicates Z: 10 3.969 1.538 0.706 0.223 0.667 0.000 CB 1.046 10 residues pruned to eliminate duplicates Z: 17 10.776 1.848 0.674 0.467 0.875 0.688 CB 1.030 17 residues pruned to eliminate duplicates Z: 17 16.025 1.957 0.381 0.682 1.000 0.750 CB 1.254 14 residues pruned to eliminate duplicates Z: 8 13.044 1.978 0.397 0.899 1.000 1.000 CB 1.275 8 residues pruned to eliminate duplicates Z: 14 14.761 2.081 0.332 0.599 1.000 0.769 CB 1.344 14 residues pruned to eliminate duplicates Z: 17 18.466 1.976 0.504 0.693 1.000 0.812 CB 1.301 17 residues pruned to eliminate duplicates Z: 8 14.840 1.982 0.489 0.906 1.000 1.000 CB 1.352 8 residues pruned to eliminate duplicates Z: 24 18.328 1.925 0.666 0.544 0.870 0.739 CB 1.314 18 residues pruned to eliminate duplicates Z: 9 16.780 1.915 0.733 0.898 1.000 0.875 CB 1.279 9 residues pruned to eliminate duplicates Z: 19 19.059 1.979 0.659 0.655 1.000 0.833 CB 1.185 19 residues pruned to eliminate duplicates Z: 9 16.258 1.903 0.711 0.916 1.000 1.000 CB 1.247 9 residues pruned to eliminate duplicates Z: 9 5.157 1.433 0.304 0.369 0.875 0.500 CB 1.283 Z: 6 3.574 1.382 0.593 0.406 1.000 0.400 O 0.801 22 residues pruned to eliminate duplicates Z: 6 3.331 1.347 0.263 0.422 1.000 0.600 N 0.950 6 residues pruned to eliminate duplicates Z: 18 13.114 1.912 0.761 0.381 0.765 0.235 CB 1.403 18 residues pruned to eliminate duplicates Z: 8 3.842 1.372 0.074 0.499 0.857 0.429 CB 1.151 8 residues pruned to eliminate duplicates Z: 9 12.333 1.949 0.585 0.464 0.875 0.375 N 1.673 10 residues pruned to eliminate duplicates Z: 12 7.581 1.840 0.356 0.685 0.727 0.545 CB 1.063 12 residues pruned to eliminate duplicates Z: 18 10.797 1.759 0.446 0.438 0.824 0.353 CB 1.333 18 residues pruned to eliminate duplicates Z: 12 11.530 1.774 0.640 0.714 0.909 0.636 CB 1.083 10 residues pruned to eliminate duplicates Z: 13 12.205 1.768 0.624 0.800 1.000 0.583 CB 0.944 13 residues pruned to eliminate duplicates Z: 8 5.647 1.692 0.445 0.668 0.857 0.571 CB 0.872 8 residues pruned to eliminate duplicates Z: 21 15.510 1.847 0.665 0.578 0.800 0.600 CB 1.308 21 residues pruned to eliminate duplicates Z: 8 8.524 1.892 0.442 0.741 0.857 0.714 CB 1.110 8 residues pruned to eliminate duplicates Z: 8 8.035 1.902 0.474 0.615 0.857 0.714 CB 1.133 8 residues pruned to eliminate duplicates Z: 11 15.934 1.883 0.809 0.880 1.000 0.900 CB 1.072 11 residues pruned to eliminate duplicates Z: 6 4.202 1.638 0.227 0.529 0.800 0.600 O 1.136 6 residues pruned to eliminate duplicates Z: 9 8.793 1.840 0.316 0.655 0.875 0.750 CB 1.270 9 residues pruned to eliminate duplicates Z: 7 2.516 1.636 0.198 0.150 0.667 0.333 CB 1.209 8 residues pruned to eliminate duplicates Z: 6 4.227 1.492 0.523 0.420 0.800 0.600 CB 1.130 Z: 6 4.316 1.467 1.155 0.298 0.600 0.600 N 1.275 Z: 7 4.689 1.440 1.030 0.268 0.833 0.500 N 1.023 7 residues pruned to eliminate duplicates Z: 16 14.388 1.997 0.626 0.335 0.800 0.467 CB 1.712 36 residues pruned to eliminate duplicates Z: 6 2.626 1.773 0.156 0.246 0.600 0.400 O 1.281 6 residues pruned to eliminate duplicates Z: 10 12.349 2.099 0.383 0.425 0.889 0.556 O 1.723 10 residues pruned to eliminate duplicates Z: 17 16.197 1.992 0.682 0.371 0.875 0.500 CB 1.585 18 residues pruned to eliminate duplicates Z: 6 6.055 1.580 0.841 0.442 0.800 0.600 CB 1.236 6 residues pruned to eliminate duplicates Z: 14 12.905 1.860 0.917 0.397 0.769 0.538 CB 1.455 13 residues pruned to eliminate duplicates Z: 14 10.874 1.903 0.055 0.809 1.000 0.615 O 1.148 14 residues pruned to eliminate duplicates Z: 12 13.728 2.037 0.221 0.897 0.909 0.636 O 1.310 12 residues pruned to eliminate duplicates Z: 13 19.033 2.102 0.259 0.863 1.000 0.583 O 1.523 13 residues pruned to eliminate duplicates Z: 12 17.972 1.959 0.566 0.757 0.909 0.636 CB 1.546 12 residues pruned to eliminate duplicates Z: 12 17.021 2.078 0.451 0.834 0.818 0.545 O 1.560 12 residues pruned to eliminate duplicates Z: 12 14.885 2.172 0.181 0.706 0.909 0.818 CB 1.596 12 residues pruned to eliminate duplicates Z: 12 14.519 2.110 0.302 0.787 0.818 0.727 CB 1.514 12 residues pruned to eliminate duplicates Z: 16 14.917 1.866 0.433 0.657 0.867 0.533 N 1.436 16 residues pruned to eliminate duplicates Z: 13 18.802 2.081 0.536 0.841 0.833 0.667 CB 1.519 13 residues pruned to eliminate duplicates Z: 12 14.967 2.047 0.234 0.729 0.909 0.818 CB 1.598 12 residues pruned to eliminate duplicates Z: 13 21.451 2.132 0.415 0.853 0.917 0.750 CB 1.656 14 residues pruned to eliminate duplicates Z: 20 17.250 1.870 0.533 0.832 0.895 0.737 O 1.157 20 residues pruned to eliminate duplicates Z: 20 23.488 1.887 0.865 0.663 0.842 0.526 CB 1.563 17 residues pruned to eliminate duplicates Z: 21 20.884 1.819 0.657 0.792 0.850 0.700 O 1.411 21 residues pruned to eliminate duplicates Z: 12 9.987 1.805 0.502 0.575 0.818 0.455 CB 1.263 12 residues pruned to eliminate duplicates Z: 14 11.517 1.836 0.895 0.451 0.692 0.231 CB 1.395 23 residues pruned to eliminate duplicates Z: 22 19.628 1.872 0.662 0.831 0.810 0.619 CB 1.277 22 residues pruned to eliminate duplicates Z: 15 22.431 1.922 0.692 0.736 0.929 0.643 CB 1.607 15 residues pruned to eliminate duplicates Z: 13 16.117 1.876 0.523 0.712 0.917 0.667 CB 1.466 13 residues pruned to eliminate duplicates Z: 22 13.983 1.879 0.593 0.600 0.810 0.619 CB 1.144 22 residues pruned to eliminate duplicates Z: 15 19.381 1.815 0.734 0.676 1.000 0.714 CB 1.400 15 residues pruned to eliminate duplicates Z: 13 8.183 1.828 0.594 0.266 0.750 0.333 N 1.411 13 residues pruned to eliminate duplicates Z: 22 8.791 1.743 0.343 0.370 0.762 0.333 CB 1.237 22 residues pruned to eliminate duplicates Z: 21 14.514 1.889 0.382 0.617 0.850 0.600 CB 1.309 21 residues pruned to eliminate duplicates Z: 18 16.507 1.786 0.734 0.548 0.941 0.529 CB 1.311 18 residues pruned to eliminate duplicates Z: 16 10.539 1.901 0.873 0.437 0.667 0.267 CB 1.224 16 residues pruned to eliminate duplicates Z: 20 12.526 1.831 0.698 0.529 0.842 0.211 CB 1.066 20 residues pruned to eliminate duplicates Z: 22 16.009 1.806 0.650 0.733 0.857 0.619 CB 1.109 22 residues pruned to eliminate duplicates Z: 20 12.000 1.788 0.400 0.549 0.895 0.421 CB 1.172 17 residues pruned to eliminate duplicates Z: 22 24.236 1.861 0.723 0.838 0.952 0.762 CB 1.294 27 residues pruned to eliminate duplicates Z: 8 8.884 1.670 0.607 0.668 0.857 0.571 CB 1.250 6 residues pruned to eliminate duplicates Z: 17 8.305 1.748 0.457 0.598 0.688 0.312 CB 1.080 17 residues pruned to eliminate duplicates Z: 8 6.285 1.530 0.494 0.449 0.857 0.571 CB 1.278 Z: 6 3.435 1.228 0.597 0.505 1.000 0.600 N 0.779 5 residues pruned to eliminate duplicates Z: 11 14.009 1.844 0.632 0.751 1.000 0.700 CB 1.177 11 residues pruned to eliminate duplicates Z: 9 13.821 2.025 0.668 0.874 1.000 0.875 O 1.053 9 residues pruned to eliminate duplicates Z: 10 17.587 1.946 0.872 0.852 1.000 0.778 O 1.190 9 residues pruned to eliminate duplicates Z: 10 18.485 1.974 0.636 0.904 1.000 0.889 O 1.358 10 residues pruned to eliminate duplicates Z: 10 10.882 2.077 0.263 0.767 0.778 0.667 CB 1.403 10 residues pruned to eliminate duplicates Z: 20 11.267 1.978 0.218 0.446 0.789 0.421 CB 1.437 10 residues pruned to eliminate duplicates Z: 7 18.139 2.186 0.737 0.705 1.000 0.500 CB 1.618 9 residues pruned to eliminate duplicates Z: 12 16.563 1.871 0.716 0.809 1.000 0.636 CB 1.188 19 residues pruned to eliminate duplicates Z: 11 21.206 1.884 0.948 0.783 1.000 0.400 CB 1.425 12 residues pruned to eliminate duplicates Z: 11 20.540 1.888 0.774 0.915 1.000 0.900 CB 1.371 11 residues pruned to eliminate duplicates Z: 11 9.434 1.730 0.483 0.785 0.700 0.400 CB 1.293 17 residues pruned to eliminate duplicates Z: 11 8.367 1.627 0.462 0.777 0.900 0.500 CB 0.967 10 residues pruned to eliminate duplicates Z: 8 10.341 1.751 0.400 0.885 1.000 0.857 O 1.151 9 residues pruned to eliminate duplicates Z: 9 9.685 1.767 0.449 0.816 0.875 0.750 CB 1.161 9 residues pruned to eliminate duplicates Z: 9 8.829 1.787 0.664 0.767 0.750 0.750 CB 1.105 9 residues pruned to eliminate duplicates Z: 8 7.406 1.724 0.732 0.626 0.857 0.429 CB 0.971 7 residues pruned to eliminate duplicates Z: 8 3.189 1.666 0.495 0.605 0.429 0.143 CB 1.023 8 residues pruned to eliminate duplicates Z: 9 4.828 1.416 0.192 0.575 0.875 0.625 CB 1.075 9 residues pruned to eliminate duplicates Z: 9 5.711 2.090 0.186 0.162 1.000 0.250 CB 1.231 9 residues pruned to eliminate duplicates Z: 25 11.723 2.011 0.202 0.357 0.792 0.375 CB 1.459 32 residues pruned to eliminate duplicates Z: 8 5.895 1.695 0.642 0.464 0.714 0.571 CB 1.163 8 residues pruned to eliminate duplicates Z: 14 9.318 2.021 0.384 0.348 0.846 0.462 CB 1.288 14 residues pruned to eliminate duplicates Z: 25 14.086 1.918 0.591 0.400 0.875 0.542 CB 1.197 25 residues pruned to eliminate duplicates Z: 15 7.351 1.858 0.458 0.325 0.786 0.357 CB 1.119 15 residues pruned to eliminate duplicates Z: 25 15.752 2.007 0.607 0.477 0.917 0.583 CB 1.113 46 residues pruned to eliminate duplicates Z: 11 7.346 1.694 0.389 0.590 0.900 0.600 O 1.006 11 residues pruned to eliminate duplicates Z: 12 16.284 2.023 0.506 0.570 1.000 0.727 O 1.506 12 residues pruned to eliminate duplicates Z: 10 18.810 2.022 0.552 0.697 1.000 0.444 O 1.670 10 residues pruned to eliminate duplicates Z: 12 18.684 1.935 0.674 0.636 0.909 0.636 CB 1.685 12 residues pruned to eliminate duplicates Z: 8 7.905 1.881 0.427 0.678 0.714 0.571 O 1.322 8 residues pruned to eliminate duplicates Z: 11 13.227 1.973 0.339 0.655 0.900 0.600 CB 1.523 11 residues pruned to eliminate duplicates Z: 13 14.950 1.780 0.578 0.661 0.917 0.833 N 1.444 13 residues pruned to eliminate duplicates Z: 9 6.474 1.799 0.546 0.499 0.875 0.500 CB 0.941 9 residues pruned to eliminate duplicates Z: 10 9.043 1.919 0.536 0.311 0.889 0.444 CB 1.419 10 residues pruned to eliminate duplicates Z: 17 13.537 1.828 0.629 0.424 0.812 0.500 CB 1.514 16 residues pruned to eliminate duplicates Z: 8 5.223 1.435 0.437 0.433 0.857 0.429 CB 1.197 Z: 6 6.188 1.514 0.578 0.656 0.800 0.400 O 1.253 Z: 8 14.113 1.717 0.767 0.781 1.000 0.714 O 1.373 5 residues pruned to eliminate duplicates Z: 8 13.817 1.693 0.704 0.795 1.000 0.429 O 1.399 8 residues pruned to eliminate duplicates Z: 11 10.057 1.793 0.683 0.482 0.800 0.500 CB 1.342 7 residues pruned to eliminate duplicates Z: 8 7.765 1.786 0.484 0.782 0.714 0.714 CB 1.210 8 residues pruned to eliminate duplicates Z: 10 6.063 1.734 0.517 0.639 0.667 0.222 CB 1.012 10 residues pruned to eliminate duplicates Z: 10 8.272 1.771 0.524 0.568 0.778 0.111 CB 1.230 10 residues pruned to eliminate duplicates Z: 22 11.190 1.730 0.417 0.673 0.714 0.238 CB 1.190 36 residues pruned to eliminate duplicates Z: 16 12.676 1.665 0.752 0.780 0.800 0.333 CB 1.096 16 residues pruned to eliminate duplicates Z: 13 10.081 1.826 0.634 0.652 0.667 0.417 CB 1.270 13 residues pruned to eliminate duplicates Z: 13 12.026 1.847 0.673 0.692 0.667 0.500 CB 1.413 13 residues pruned to eliminate duplicates Z: 17 10.320 1.796 0.421 0.711 0.812 0.438 CB 1.027 17 residues pruned to eliminate duplicates Z: 16 12.725 1.796 0.588 0.707 0.733 0.467 CB 1.301 16 residues pruned to eliminate duplicates Z: 20 7.704 1.726 0.352 0.677 0.684 0.316 CB 0.941 20 residues pruned to eliminate duplicates Z: 13 10.088 1.839 0.377 0.639 0.833 0.417 CB 1.212 13 residues pruned to eliminate duplicates Z: 10 13.582 1.833 0.631 0.689 0.778 0.556 O 1.638 10 residues pruned to eliminate duplicates Z: 14 10.700 1.700 0.393 0.570 0.846 0.385 CB 1.384 14 residues pruned to eliminate duplicates Z: 19 9.169 1.746 0.436 0.550 0.722 0.389 CB 1.137 19 residues pruned to eliminate duplicates Z: 15 8.464 1.731 0.375 0.515 0.786 0.643 CB 1.192 15 residues pruned to eliminate duplicates Z: 22 20.339 1.986 0.799 0.517 0.857 0.667 CB 1.425 22 residues pruned to eliminate duplicates Z: 20 16.014 2.058 0.660 0.458 0.789 0.632 CB 1.422 20 residues pruned to eliminate duplicates Z: 7 2.736 1.805 0.286 0.242 0.500 0.500 CB 1.297 Z: 6 2.839 1.746 -0.051 0.288 0.800 0.600 N 1.216 7 residues pruned to eliminate duplicates Z: 6 4.328 1.261 0.317 0.599 1.000 0.600 N 1.061 Z: 7 3.482 1.977 -0.064 0.524 0.667 0.333 CB 1.125 2 residues pruned to eliminate duplicates Z: 10 9.258 1.892 0.435 0.635 0.778 0.444 CB 1.287 10 residues pruned to eliminate duplicates Z: 13 14.987 1.921 0.492 0.755 1.000 0.583 CB 1.203 13 residues pruned to eliminate duplicates Z: 19 12.893 1.841 0.429 0.500 0.944 0.333 CB 1.223 19 residues pruned to eliminate duplicates Z: 15 8.020 1.980 0.187 0.600 0.786 0.429 CB 1.056 14 residues pruned to eliminate duplicates Z: 11 9.352 1.944 0.414 0.562 0.800 0.700 CB 1.267 11 residues pruned to eliminate duplicates Z: 24 12.809 2.007 0.290 0.463 0.826 0.565 CB 1.297 35 residues pruned to eliminate duplicates Z: 13 13.797 1.997 0.405 0.689 0.833 0.583 CB 1.433 13 residues pruned to eliminate duplicates Z: 16 18.663 2.025 0.582 0.593 0.933 0.600 CB 1.475 16 residues pruned to eliminate duplicates Z: 23 20.166 2.040 0.647 0.670 0.864 0.636 CB 1.267 23 residues pruned to eliminate duplicates Z: 32 18.754 1.975 0.569 0.528 0.839 0.484 CB 1.261 32 residues pruned to eliminate duplicates Z: 29 20.651 2.011 0.493 0.708 0.893 0.464 CB 1.205 29 residues pruned to eliminate duplicates Z: 9 17.042 2.100 1.156 0.621 0.875 0.750 CB 1.356 9 residues pruned to eliminate duplicates Z: 16 24.291 2.024 0.536 0.732 1.000 0.733 CB 1.638 16 residues pruned to eliminate duplicates Z: 15 23.399 2.055 0.609 0.737 0.929 0.500 O 1.647 15 residues pruned to eliminate duplicates Z: 28 16.843 2.001 0.498 0.421 0.815 0.556 CB 1.441 28 residues pruned to eliminate duplicates Z: 28 19.141 1.996 0.360 0.600 0.889 0.444 CB 1.388 28 residues pruned to eliminate duplicates Z: 28 16.777 2.032 0.495 0.431 0.741 0.481 CB 1.542 28 residues pruned to eliminate duplicates Z: 13 22.076 2.111 0.663 0.707 0.917 0.833 CB 1.640 13 residues pruned to eliminate duplicates Z: 21 21.950 2.121 0.458 0.664 0.900 0.700 CB 1.514 21 residues pruned to eliminate duplicates Z: 14 27.935 2.157 0.725 0.779 0.923 0.692 CB 1.764 14 residues pruned to eliminate duplicates Z: 14 26.702 2.120 0.959 0.748 0.923 0.692 CB 1.547 14 residues pruned to eliminate duplicates Z: 13 9.953 1.981 0.479 0.438 0.667 0.333 CB 1.568 13 residues pruned to eliminate duplicates Z: 24 21.025 1.997 0.562 0.591 0.826 0.435 CB 1.559 23 residues pruned to eliminate duplicates Z: 26 26.772 2.023 0.699 0.841 0.880 0.760 CB 1.320 26 residues pruned to eliminate duplicates Z: 8 6.627 1.448 1.148 0.350 0.857 0.571 N 1.105 8 residues pruned to eliminate duplicates Z: 10 7.391 1.818 0.453 0.463 0.778 0.667 CB 1.245 10 residues pruned to eliminate duplicates Z: 13 7.878 1.677 0.515 0.577 0.833 0.500 CB 0.998 10 residues pruned to eliminate duplicates Z: 6 6.397 1.888 0.364 0.457 1.000 0.400 CB 1.161 6 residues pruned to eliminate duplicates Z: 7 3.508 1.298 0.926 0.426 1.000 0.833 CB 0.618 7 residues pruned to eliminate duplicates Z: 11 7.134 1.965 0.089 0.603 0.800 0.700 CB 1.195 11 residues pruned to eliminate duplicates Z: 6 2.571 1.575 0.155 0.223 0.800 0.600 O 1.093 6 residues pruned to eliminate duplicates Z: 6 6.337 2.059 1.077 0.368 0.600 0.200 CB 1.272 8 residues pruned to eliminate duplicates Z: 7 5.319 1.671 1.329 0.395 0.833 0.500 CB 0.748 7 residues pruned to eliminate duplicates Z: 14 9.400 1.976 0.631 0.396 0.692 0.538 CB 1.305 14 residues pruned to eliminate duplicates Z: 12 10.847 1.897 0.697 0.363 0.909 0.455 CB 1.294 12 residues pruned to eliminate duplicates Z: 8 14.574 1.872 0.741 0.758 1.000 0.571 O 1.343 7 residues pruned to eliminate duplicates Z: 12 18.768 1.936 0.533 0.912 1.000 1.000 CB 1.349 26 residues pruned to eliminate duplicates Z: 11 16.971 1.902 0.662 0.853 1.000 0.800 CB 1.255 11 residues pruned to eliminate duplicates Z: 12 14.697 1.791 0.702 0.673 1.000 0.636 CB 1.239 12 residues pruned to eliminate duplicates Z: 8 18.055 1.996 0.586 0.772 1.000 0.571 CB 1.695 8 residues pruned to eliminate duplicates Z: 17 12.355 1.846 0.583 0.452 0.812 0.438 CB 1.366 17 residues pruned to eliminate duplicates Z: 16 13.598 1.844 0.703 0.552 0.733 0.400 CB 1.449 16 residues pruned to eliminate duplicates Z: 16 14.942 1.826 0.640 0.643 0.933 0.467 CB 1.208 13 residues pruned to eliminate duplicates Z: 11 19.061 1.947 0.847 0.921 1.000 0.900 CB 1.180 11 residues pruned to eliminate duplicates Z: 17 12.594 1.882 0.635 0.527 0.812 0.562 CB 1.225 17 residues pruned to eliminate duplicates Z: 10 7.130 1.863 0.380 0.344 0.778 0.444 CB 1.408 471 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 31 D: 7 E: 10 F: 7 G: 10 H: 26 I: 26 J: 13 K: 16 L: 20 M: 22 N: 24 O: 9 P: 22 Q: 29 R: 13 S: 10 T: 10 U: 26 V: 36 W: 37 X: 11 Y: 10 Z: 16 Z: 15 CC for partial structure against native data = 34.46 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.670, Connect. = 0.664 for dens.mod. cycle 1 = 0.300, Contrast = 0.760, Connect. = 0.694 for dens.mod. cycle 2 = 0.300, Contrast = 0.871, Connect. = 0.729 for dens.mod. cycle 3 = 0.300, Contrast = 0.879, Connect. = 0.731 for dens.mod. cycle 4 = 0.300, Contrast = 0.884, Connect. = 0.733 for dens.mod. cycle 5 = 0.300, Contrast = 0.882, Connect. = 0.733 for dens.mod. cycle 6 = 0.300, Contrast = 0.881, Connect. = 0.734 for dens.mod. cycle 7 = 0.300, Contrast = 0.877, Connect. = 0.734 for dens.mod. cycle 8 = 0.300, Contrast = 0.874, Connect. = 0.736 for dens.mod. cycle 9 = 0.300, Contrast = 0.870, Connect. = 0.736 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 6.57 - 5.19 - 4.52 - 4.10 - 3.80 - 3.57 - 3.39 - 3.24 - 3.11 - 3.00 0.727 0.694 0.771 0.736 0.734 0.706 0.671 0.655 0.582 0.551 0.890 0.830 0.902 0.865 0.881 0.840 0.829 0.814 0.733 0.682 N 2987 2980 3008 2984 3001 3047 2983 3004 3105 2738 Estimated mean FOM = 0.683 Pseudo-free CC = 70.79 % Best trace (cycle 1 with CC 35.53%) was saved as ./1vlu-3.0-parrot-mrncs/1vlu-3.0-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.5 - Setup, data input and phasing 3.9 - FFTs and peak-searches 8.8 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 385.5 - Tripeptide search 3033.1 - Chain tracing 0.0 - NCS analysis 25.7 - B-value refinement for trace 0.4 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 20:40:45 Total time: 3458.28 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 57.94 Used memory is bytes: 19810680