null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 00:13:29 on 15 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2pgc-2.5-parrot-noncs/2pgc-2.5-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2pgc-2.5-parrot-noncs/2pgc-2.5-parrot-noncs.ins Phases from ./2pgc-2.5-parrot-noncs/2pgc-2.5-parrot-noncs.phi Native data from ./2pgc-2.5-parrot-noncs/2pgc-2.5-parrot-noncs.hkl Listing output to ./2pgc-2.5-parrot-noncs/2pgc-2.5-parrot-noncs.lst Phases output to ./2pgc-2.5-parrot-noncs/2pgc-2.5-parrot-noncs.phs Poly-Ala trace output to ./2pgc-2.5-parrot-noncs/2pgc-2.5-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 2 Allowed origin shift code: 4 36493 Reflections read from file ./2pgc-2.5-parrot-noncs/2pgc-2.5-parrot-noncs.phi 36493 Reflections read from file ./2pgc-2.5-parrot-noncs/2pgc-2.5-parrot-noncs.hkl 36493 Unique data, highest resolution = 2.597 Angstroms Anisotropic scaling: intensities multiplied by 0.000034h^2 -0.000037k^2 +0.000128l^2 +0.000000kl +0.000000hl +0.000000hk 89 Reflections with d > 2.797 and 0 in range 2.797 > d > 2.597 added Density sharpening factor set to 0.00 Fourier grid = 256 x 256 x 36 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.726 = 0.300, Contrast = 0.287, Connect. = 0.673 for dens.mod. cycle 1 = 0.300, Contrast = 0.395, Connect. = 0.706 for dens.mod. cycle 2 = 0.300, Contrast = 0.502, Connect. = 0.737 for dens.mod. cycle 3 = 0.300, Contrast = 0.530, Connect. = 0.746 for dens.mod. cycle 4 = 0.300, Contrast = 0.543, Connect. = 0.752 for dens.mod. cycle 5 = 0.300, Contrast = 0.554, Connect. = 0.756 for dens.mod. cycle 6 = 0.300, Contrast = 0.561, Connect. = 0.759 for dens.mod. cycle 7 = 0.300, Contrast = 0.567, Connect. = 0.762 for dens.mod. cycle 8 = 0.300, Contrast = 0.571, Connect. = 0.764 for dens.mod. cycle 9 = 0.300, Contrast = 0.574, Connect. = 0.765 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2650 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 790 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 9.170 1.622 0.583 0.433 0.875 0.625 CB 1.094 B: 17 12.743 1.683 0.627 0.606 0.875 0.625 CB 1.201 C: 14 13.079 1.709 0.421 0.650 1.000 0.692 CB 1.298 D: 13 6.571 1.567 0.417 0.491 0.833 0.833 CB 1.035 E: 7 5.339 1.638 0.810 0.466 0.833 0.667 CB 0.913 F: 9 19.331 1.813 1.101 0.812 1.000 0.750 CB 1.367 10 residues pruned to eliminate duplicates G: 11 16.063 1.789 0.866 0.775 0.900 0.600 CB 1.326 11 residues pruned to eliminate duplicates H: 9 7.437 1.516 1.010 0.489 0.750 0.500 O 1.164 I: 9 9.375 1.680 0.420 0.562 1.000 0.625 N 1.308 J: 10 8.760 1.717 0.366 0.678 1.000 0.778 CB 1.056 K: 12 8.669 1.720 0.577 0.516 0.909 0.727 CB 1.043 L: 13 16.690 1.789 0.687 0.634 0.917 0.750 CB 1.537 14 residues pruned to eliminate duplicates M: 19 9.666 1.755 0.733 0.311 0.722 0.389 CB 1.278 N: 13 9.791 1.505 0.796 0.539 1.000 0.500 CB 1.006 O: 16 7.055 1.557 0.767 0.301 0.800 0.533 CB 1.033 P: 7 11.263 1.749 0.802 0.637 1.000 0.667 CB 1.284 Q: 10 9.843 1.673 0.744 0.723 1.000 0.889 CB 0.919 12 residues pruned to eliminate duplicates R: 14 8.478 1.597 0.558 0.443 0.769 0.462 CB 1.303 S: 9 7.422 1.581 0.654 0.678 0.875 0.750 CB 0.974 7 residues pruned to eliminate duplicates T: 13 8.052 1.612 0.792 0.458 0.833 0.500 CB 1.007 12 residues pruned to eliminate duplicates U: 14 14.798 1.691 0.620 0.737 0.846 0.846 CB 1.431 13 residues pruned to eliminate duplicates V: 9 11.988 1.620 0.938 0.758 0.875 0.750 CB 1.226 W: 10 4.497 1.482 0.420 0.603 0.667 0.667 CB 0.969 X: 13 11.896 1.654 0.728 0.572 0.917 0.750 CB 1.223 6 residues pruned to eliminate duplicates Y: 11 3.637 1.527 0.478 0.234 0.600 0.200 CB 1.156 Z: 7 2.696 1.331 0.087 0.417 0.833 0.333 CB 0.995 Z: 7 3.327 1.515 0.411 0.413 0.667 0.333 CB 1.045 Z: 19 12.683 1.541 0.748 0.809 0.833 0.556 CB 1.018 8 residues pruned to eliminate duplicates Z: 15 11.743 1.566 0.568 0.874 0.929 0.786 CB 1.001 Z: 9 13.877 1.721 0.846 0.523 1.000 0.375 N 1.509 Z: 10 6.100 1.521 0.635 0.675 0.667 0.667 CB 1.043 10 residues pruned to eliminate duplicates Z: 20 8.467 1.560 0.543 0.357 0.737 0.368 CB 1.278 17 residues pruned to eliminate duplicates Z: 12 12.905 1.566 0.601 0.861 1.000 0.818 CB 1.140 Z: 10 9.727 1.580 1.027 0.708 0.778 0.778 CB 1.077 Z: 12 4.960 1.496 0.573 0.390 0.545 0.364 CB 1.308 Z: 8 7.899 1.697 0.541 0.860 1.000 1.000 CB 0.839 8 residues pruned to eliminate duplicates Z: 17 11.028 1.636 0.708 0.593 1.000 0.750 CB 0.902 10 residues pruned to eliminate duplicates Z: 16 7.929 1.552 0.534 0.768 0.933 0.600 CB 0.726 Z: 6 2.694 1.476 0.127 0.288 0.800 0.600 CB 1.149 Z: 13 9.667 1.664 0.481 0.872 0.750 0.417 CB 1.101 4 residues pruned to eliminate duplicates Z: 7 4.029 1.572 0.369 0.433 0.833 0.500 CB 0.983 7 residues pruned to eliminate duplicates Z: 17 13.423 1.698 0.477 0.591 0.875 0.688 CB 1.401 17 residues pruned to eliminate duplicates Z: 12 11.222 1.681 0.648 0.811 0.818 0.364 CB 1.138 13 residues pruned to eliminate duplicates Z: 12 10.922 1.509 0.743 0.878 0.818 0.636 N 1.111 Z: 10 12.202 1.624 0.717 0.559 1.000 0.667 O 1.377 Z: 12 14.571 1.673 0.840 0.874 0.909 0.545 CB 1.142 12 residues pruned to eliminate duplicates Z: 16 15.029 1.689 0.497 0.679 0.933 0.733 CB 1.394 16 residues pruned to eliminate duplicates Z: 18 9.030 1.605 0.703 0.447 0.765 0.529 CB 1.107 17 residues pruned to eliminate duplicates Z: 9 18.309 1.832 0.945 0.755 1.000 1.000 CB 1.447 Z: 13 5.366 1.585 0.728 0.275 0.667 0.500 CB 1.095 Z: 14 8.808 1.616 0.592 0.545 0.769 0.615 CB 1.181 13 residues pruned to eliminate duplicates Z: 10 11.021 1.672 0.592 0.797 0.889 0.667 CB 1.197 Z: 12 10.293 1.647 0.360 0.533 1.000 0.364 CB 1.342 8 residues pruned to eliminate duplicates Z: 13 13.843 1.656 0.750 0.731 1.000 0.667 CB 1.120 13 residues pruned to eliminate duplicates Z: 31 12.240 1.698 0.772 0.388 0.867 0.633 CB 0.965 17 residues pruned to eliminate duplicates Z: 15 8.272 1.492 0.562 0.358 0.857 0.429 O 1.289 Z: 12 12.085 1.535 0.855 0.673 1.000 0.545 CB 1.091 Z: 9 9.044 1.595 1.038 0.763 0.875 0.875 CB 0.890 12 residues pruned to eliminate duplicates Z: 7 2.497 1.585 0.159 0.232 0.833 0.333 CB 0.910 Z: 9 4.855 1.571 0.568 0.473 0.750 0.625 CB 0.955 4 residues pruned to eliminate duplicates Z: 11 12.939 1.667 0.431 0.836 1.000 1.000 O 1.284 12 residues pruned to eliminate duplicates Z: 24 8.083 1.565 0.273 0.324 0.826 0.435 CB 1.243 Z: 7 4.424 1.449 0.658 0.554 0.667 0.667 O 1.070 7 residues pruned to eliminate duplicates Z: 13 9.624 1.636 0.568 0.549 1.000 0.667 CB 1.033 13 residues pruned to eliminate duplicates Z: 11 4.940 1.468 0.364 0.560 0.800 0.700 CB 0.919 4 residues pruned to eliminate duplicates Z: 7 4.120 1.579 0.710 0.502 0.667 0.500 CB 0.933 7 residues pruned to eliminate duplicates Z: 21 13.540 1.470 0.656 0.786 0.950 0.700 CB 1.018 Z: 13 7.882 1.335 0.582 0.731 0.917 0.667 CB 0.954 Z: 14 9.806 1.584 0.753 0.629 0.846 0.692 CB 1.025 14 residues pruned to eliminate duplicates Z: 8 3.537 1.495 0.234 0.488 0.714 0.571 CB 1.027 Z: 13 9.953 1.585 0.765 0.571 0.833 0.750 CB 1.150 12 residues pruned to eliminate duplicates Z: 11 3.625 1.565 0.337 0.264 0.700 0.200 CB 1.025 Z: 7 3.708 1.217 0.278 0.615 0.833 0.500 CB 1.048 Z: 9 10.975 1.599 0.675 0.766 0.875 0.750 N 1.308 10 residues pruned to eliminate duplicates Z: 6 3.816 1.465 0.493 0.473 0.800 0.600 O 1.003 6 residues pruned to eliminate duplicates Z: 6 6.751 1.515 0.893 0.723 0.800 0.800 O 1.076 Z: 15 4.093 1.500 0.313 0.242 0.714 0.429 CB 1.048 Z: 20 12.391 1.637 0.584 0.424 0.947 0.632 CB 1.252 Z: 8 2.963 1.650 0.310 0.262 0.714 0.714 CB 0.952 Z: 9 8.363 1.714 0.260 0.614 1.000 0.625 CB 1.229 8 residues pruned to eliminate duplicates Z: 10 19.035 1.746 1.079 0.769 0.889 0.889 CB 1.550 17 residues pruned to eliminate duplicates Z: 11 6.048 1.536 0.648 0.369 0.800 0.600 N 1.087 6 residues pruned to eliminate duplicates Z: 9 9.801 1.732 0.551 0.672 1.000 0.750 CB 1.101 9 residues pruned to eliminate duplicates Z: 10 13.189 1.672 0.558 0.855 1.000 0.778 CB 1.246 10 residues pruned to eliminate duplicates Z: 15 9.590 1.548 0.672 0.464 1.000 0.643 CB 1.027 15 residues pruned to eliminate duplicates Z: 9 7.573 1.432 0.466 0.842 1.000 1.000 CB 0.950 Z: 14 11.979 1.678 0.626 0.656 0.846 0.769 CB 1.244 14 residues pruned to eliminate duplicates Z: 7 3.923 1.620 0.543 0.389 0.667 0.500 CB 1.081 Z: 9 10.692 1.638 0.420 0.765 1.000 0.750 CB 1.285 9 residues pruned to eliminate duplicates Z: 8 7.894 1.321 0.714 0.808 1.000 0.714 CB 1.008 8 residues pruned to eliminate duplicates Z: 13 12.441 1.633 0.691 0.913 1.000 0.833 CB 0.921 12 residues pruned to eliminate duplicates Z: 11 10.739 1.509 0.716 0.838 0.900 0.500 CB 1.089 11 residues pruned to eliminate duplicates Z: 12 12.678 1.698 1.035 0.557 0.818 0.545 N 1.279 Z: 11 6.926 1.405 0.456 0.684 0.800 0.500 CB 1.130 11 residues pruned to eliminate duplicates Z: 8 4.354 1.580 0.180 0.730 0.857 0.857 CB 0.838 8 residues pruned to eliminate duplicates Z: 8 8.025 1.569 0.517 0.833 1.000 1.000 CB 0.956 11 residues pruned to eliminate duplicates Z: 8 2.436 1.539 0.161 0.347 0.714 0.571 N 0.852 7 residues pruned to eliminate duplicates Z: 9 9.625 1.697 0.620 0.670 0.875 0.625 N 1.209 9 residues pruned to eliminate duplicates Z: 16 5.123 1.529 0.298 0.210 0.800 0.333 CB 1.173 Z: 9 11.275 1.644 0.741 0.765 0.875 0.875 CB 1.258 10 residues pruned to eliminate duplicates Z: 7 3.445 1.310 0.411 0.807 0.833 0.833 CB 0.699 Z: 14 10.282 1.501 0.610 0.903 1.000 0.846 CB 0.841 Z: 10 15.557 1.640 0.763 0.873 1.000 0.778 CB 1.307 10 residues pruned to eliminate duplicates Z: 8 4.864 1.354 0.517 0.448 0.857 0.571 N 1.101 Z: 9 4.076 1.395 0.310 0.292 0.875 0.625 CB 1.138 Z: 17 13.894 1.737 0.406 0.533 0.938 0.500 CB 1.469 9 residues pruned to eliminate duplicates Z: 10 9.261 1.755 0.670 0.613 0.889 0.667 CB 1.065 10 residues pruned to eliminate duplicates Z: 7 5.037 1.517 0.358 0.584 0.833 0.667 CB 1.105 Z: 10 5.852 1.585 0.761 0.360 0.778 0.667 CB 1.045 Z: 7 2.992 1.447 0.748 0.656 0.500 0.500 CA 0.835 7 residues pruned to eliminate duplicates Z: 7 4.850 1.384 0.717 0.557 0.667 0.667 N 1.183 Z: 10 11.789 1.621 0.493 0.847 1.000 0.889 O 1.206 10 residues pruned to eliminate duplicates Z: 23 6.490 1.574 0.458 0.223 0.682 0.455 CB 1.223 15 residues pruned to eliminate duplicates Z: 17 11.751 1.631 0.551 0.577 0.938 0.562 CB 1.151 9 residues pruned to eliminate duplicates Z: 8 2.323 1.686 -0.177 0.564 0.857 0.714 CB 0.694 Z: 10 6.013 1.380 0.629 0.756 0.778 0.667 CB 0.913 10 residues pruned to eliminate duplicates Z: 13 10.839 1.344 0.865 0.841 0.917 0.500 O 1.015 Z: 13 11.799 1.746 0.666 0.627 0.917 0.667 CB 1.133 13 residues pruned to eliminate duplicates Z: 14 12.602 1.666 0.415 0.886 1.000 0.846 CB 1.070 12 residues pruned to eliminate duplicates Z: 6 2.572 1.449 0.450 0.555 0.600 0.400 CB 0.865 Z: 10 12.287 1.560 0.810 0.852 1.000 0.556 CB 1.072 Z: 10 3.974 1.604 0.535 0.373 0.889 0.667 CB 0.694 10 residues pruned to eliminate duplicates Z: 13 6.243 1.386 0.919 0.635 0.750 0.417 CB 0.796 Z: 7 5.162 1.297 0.334 0.744 0.833 0.833 CB 1.175 Z: 9 7.672 1.490 0.466 0.741 0.875 0.500 CB 1.143 9 residues pruned to eliminate duplicates Z: 12 8.453 1.487 0.645 0.684 0.727 0.455 CB 1.210 12 residues pruned to eliminate duplicates 6 0.936 1.124 0.291 0.151 0.600 0.200 CB 0.738 ? Z: 6 3.065 1.538 0.308 0.291 0.800 0.800 N 1.077 Z: 6 2.464 1.497 1.006 0.315 0.600 0.400 CB 0.750 Z: 13 4.541 1.509 0.274 0.246 0.917 0.583 CB 0.997 Z: 11 13.773 1.727 0.646 0.608 0.900 0.900 CB 1.536 12 residues pruned to eliminate duplicates Z: 8 4.399 1.481 0.708 0.566 0.714 0.571 CB 0.863 Z: 8 3.298 1.384 0.360 0.420 0.857 0.571 CB 0.839 Z: 18 16.366 1.581 0.805 0.843 1.000 0.647 CB 1.036 16 residues pruned to eliminate duplicates Z: 9 2.903 1.684 -0.007 0.370 0.750 0.250 CB 0.941 7 residues pruned to eliminate duplicates Z: 9 4.834 1.596 0.573 0.393 0.750 0.500 N 1.015 9 residues pruned to eliminate duplicates Z: 6 7.533 1.688 0.489 0.862 1.000 1.000 CB 0.984 Z: 7 2.671 1.401 0.752 0.460 0.833 0.500 CB 0.555 Z: 6 2.856 1.488 0.100 0.291 0.800 0.600 C 1.233 Z: 9 11.394 1.721 0.662 0.648 0.875 0.625 CB 1.402 9 residues pruned to eliminate duplicates Z: 17 8.458 1.621 0.432 0.558 0.938 0.625 CB 0.919 9 residues pruned to eliminate duplicates Z: 8 6.331 1.566 0.509 0.452 1.000 0.571 CB 1.064 5 residues pruned to eliminate duplicates Z: 13 8.259 1.671 0.426 0.429 1.000 0.667 CB 1.077 13 residues pruned to eliminate duplicates Z: 19 6.517 1.629 0.519 0.351 0.611 0.444 CB 1.193 21 residues pruned to eliminate duplicates Z: 12 6.346 1.488 0.386 0.633 0.818 0.636 CB 1.001 12 residues pruned to eliminate duplicates Z: 14 8.931 1.568 0.390 0.560 0.846 0.538 CB 1.268 14 residues pruned to eliminate duplicates Z: 9 13.041 1.705 0.626 0.603 1.000 0.500 N 1.508 9 residues pruned to eliminate duplicates Z: 7 5.994 1.586 0.711 0.678 1.000 0.667 CB 0.766 Z: 11 2.352 1.530 0.556 0.287 0.500 0.400 CB 0.794 Z: 11 6.220 1.635 0.538 0.389 0.900 0.700 N 0.977 11 residues pruned to eliminate duplicates Z: 12 9.238 1.676 0.426 0.647 0.818 0.727 CB 1.241 13 residues pruned to eliminate duplicates Z: 11 8.683 1.475 0.697 0.535 0.800 0.600 N 1.326 10 residues pruned to eliminate duplicates Z: 12 5.479 1.489 0.619 0.578 0.727 0.545 CB 0.874 Z: 8 7.745 1.522 0.655 0.845 0.857 0.857 O 1.008 8 residues pruned to eliminate duplicates Z: 8 2.673 1.532 0.238 0.206 0.857 0.429 CB 0.881 8 residues pruned to eliminate duplicates Z: 7 3.572 1.478 0.108 0.549 0.833 0.667 CB 1.018 Z: 10 9.648 1.559 0.917 0.742 0.889 0.778 CB 0.975 10 residues pruned to eliminate duplicates Z: 8 4.690 1.456 0.324 0.495 0.857 0.286 CB 1.078 Z: 11 12.540 1.510 0.704 0.887 1.000 0.800 CB 1.111 13 residues pruned to eliminate duplicates Z: 15 9.198 1.560 0.287 0.561 0.929 0.571 CB 1.242 15 residues pruned to eliminate duplicates Z: 8 4.259 1.348 0.287 0.540 0.857 0.571 N 1.041 6 residues pruned to eliminate duplicates Z: 12 4.813 1.606 0.594 0.321 0.909 0.545 CB 0.760 Z: 9 2.746 1.490 0.056 0.385 0.750 0.625 CB 0.931 9 residues pruned to eliminate duplicates Z: 13 10.036 1.606 0.499 0.541 0.833 0.667 O 1.388 13 residues pruned to eliminate duplicates Z: 10 7.316 1.385 0.507 0.810 1.000 0.889 CB 0.892 9 residues pruned to eliminate duplicates Z: 16 11.028 1.703 0.519 0.554 0.933 0.733 CB 1.119 10 residues pruned to eliminate duplicates Z: 18 10.776 1.712 0.485 0.520 0.941 0.588 CB 1.071 18 residues pruned to eliminate duplicates Z: 21 15.701 1.690 0.782 0.517 0.900 0.500 CB 1.274 16 residues pruned to eliminate duplicates Z: 11 10.080 1.585 0.466 0.809 0.900 0.500 CB 1.165 11 residues pruned to eliminate duplicates Z: 12 12.027 1.457 0.729 0.881 0.909 0.727 O 1.147 22 residues pruned to eliminate duplicates Z: 21 8.593 1.684 0.607 0.421 0.750 0.450 CB 1.028 15 residues pruned to eliminate duplicates Z: 8 3.866 1.566 0.410 0.344 0.714 0.429 CB 1.097 8 residues pruned to eliminate duplicates Z: 11 4.772 1.251 0.731 0.774 0.700 0.500 CB 0.781 11 residues pruned to eliminate duplicates Z: 15 10.838 1.502 0.863 0.857 0.929 0.643 CB 0.822 12 residues pruned to eliminate duplicates Z: 8 3.317 1.425 0.213 0.446 0.857 0.714 CB 0.894 8 residues pruned to eliminate duplicates Z: 10 12.139 1.649 0.785 0.829 0.889 0.778 CB 1.164 10 residues pruned to eliminate duplicates Z: 13 7.597 1.616 0.618 0.451 0.833 0.667 CB 1.058 13 residues pruned to eliminate duplicates Z: 7 6.599 1.697 0.437 0.761 1.000 0.667 CB 0.876 7 residues pruned to eliminate duplicates Z: 6 4.210 1.549 -0.098 0.614 1.000 0.600 CB 1.210 Z: 6 3.971 1.234 0.555 0.504 1.000 0.800 N 0.921 Z: 6 3.319 1.525 0.203 0.797 0.800 0.800 CB 0.780 6 residues pruned to eliminate duplicates Z: 10 4.461 1.536 0.470 0.259 0.667 0.556 CB 1.302 Z: 15 6.249 1.504 0.593 0.411 0.643 0.429 N 1.191 23 residues pruned to eliminate duplicates Z: 21 6.653 1.516 0.445 0.324 0.750 0.350 CB 1.099 6 0.911 1.275 0.498 0.297 0.400 0.400 N 0.669 ? 6 0.924 1.156 0.501 0.485 0.600 0.400 N 0.403 ? Z: 15 4.616 1.524 0.271 0.370 0.643 0.500 CB 1.139 8 residues pruned to eliminate duplicates Z: 8 9.591 1.552 0.808 0.669 1.000 0.714 N 1.105 8 residues pruned to eliminate duplicates Z: 16 9.696 1.712 0.455 0.480 0.800 0.533 CB 1.281 24 residues pruned to eliminate duplicates Z: 11 13.901 1.540 0.763 0.893 1.000 0.700 CB 1.163 11 residues pruned to eliminate duplicates Z: 6 2.388 1.433 0.682 0.255 0.600 0.400 N 0.978 Z: 6 3.602 1.269 0.486 0.718 0.800 0.400 CB 0.876 6 residues pruned to eliminate duplicates Z: 15 8.612 1.652 0.510 0.477 0.857 0.571 CB 1.101 15 residues pruned to eliminate duplicates Z: 8 5.314 1.486 0.622 0.865 1.000 1.000 CB 0.610 Z: 12 6.945 1.692 0.372 0.427 1.000 0.545 CB 0.973 12 residues pruned to eliminate duplicates Z: 15 12.421 1.665 0.570 0.522 1.000 0.643 CB 1.243 10 residues pruned to eliminate duplicates 7 1.293 1.184 0.191 0.493 0.833 0.500 CB 0.453 ? Z: 9 3.445 1.548 0.303 0.185 0.750 0.500 CB 1.175 6 1.486 1.386 0.761 0.478 0.600 0.600 CB 0.464 ? Z: 6 2.088 1.315 0.620 0.296 0.600 0.400 CB 0.918 Z: 12 11.369 1.658 0.726 0.416 1.000 0.727 O 1.308 Z: 18 9.656 1.636 0.355 0.456 0.824 0.529 CB 1.341 18 residues pruned to eliminate duplicates Z: 7 2.948 1.430 0.294 0.405 0.833 0.500 O 0.861 Z: 17 9.866 1.650 0.398 0.380 0.875 0.500 CB 1.388 17 residues pruned to eliminate duplicates Z: 10 5.898 1.428 0.567 0.717 0.667 0.556 CB 1.083 10 residues pruned to eliminate duplicates Z: 17 8.701 1.537 0.627 0.381 0.875 0.625 N 1.129 Z: 9 4.357 1.470 0.073 0.465 1.000 0.875 CB 1.012 Z: 9 6.934 1.532 0.683 0.863 1.000 0.875 CB 0.698 Z: 14 8.240 1.713 0.723 0.372 0.769 0.538 CB 1.155 14 residues pruned to eliminate duplicates Z: 11 8.481 1.318 0.743 0.820 0.900 0.600 CB 0.984 11 residues pruned to eliminate duplicates Z: 8 6.499 1.319 0.479 0.851 0.857 0.714 N 1.087 8 residues pruned to eliminate duplicates Z: 7 3.444 1.577 0.223 0.290 0.833 0.667 CB 1.108 Z: 20 9.776 1.614 0.600 0.477 0.789 0.368 N 1.125 14 residues pruned to eliminate duplicates Z: 8 5.046 1.448 0.624 0.408 0.857 0.286 N 1.042 Z: 8 7.433 1.349 0.491 0.806 1.000 0.857 N 1.070 7 residues pruned to eliminate duplicates Z: 8 5.797 1.492 0.624 0.793 1.000 0.857 CB 0.700 7 residues pruned to eliminate duplicates Z: 10 3.699 1.306 0.736 0.454 0.778 0.333 N 0.733 10 residues pruned to eliminate duplicates Z: 9 10.150 1.467 0.985 0.872 0.875 0.875 CB 1.026 9 residues pruned to eliminate duplicates Z: 8 4.197 1.416 0.381 0.398 0.857 0.714 CB 1.054 Z: 8 3.551 1.422 -0.013 0.522 0.857 0.714 N 1.092 Z: 6 2.800 1.389 0.953 0.549 0.800 0.400 CB 0.550 Z: 10 5.385 1.654 0.455 0.375 0.889 0.444 CB 0.958 8 residues pruned to eliminate duplicates Z: 9 4.744 1.609 0.031 0.440 0.875 0.500 CB 1.229 5 residues pruned to eliminate duplicates Z: 7 8.341 1.563 0.373 0.860 1.000 0.333 CB 1.167 6 1.756 1.295 0.408 0.476 0.600 0.600 CB 0.735 ? Z: 10 4.318 1.412 0.086 0.460 1.000 0.667 O 0.978 7 residues pruned to eliminate duplicates Z: 22 7.816 1.575 0.464 0.381 0.762 0.429 CB 1.103 22 residues pruned to eliminate duplicates Z: 10 4.960 1.426 0.672 0.364 0.778 0.444 CB 1.031 Z: 15 6.985 1.536 0.494 0.347 0.929 0.500 CB 1.034 9 residues pruned to eliminate duplicates Z: 6 2.366 1.352 0.745 0.299 0.800 0.600 CB 0.701 Z: 15 14.348 1.541 0.712 0.800 1.000 0.786 CB 1.118 15 residues pruned to eliminate duplicates Z: 10 3.946 1.432 0.320 0.445 0.667 0.333 CB 1.105 Z: 7 4.127 1.427 0.692 0.554 0.667 0.333 CB 0.993 Z: 10 5.482 1.475 0.665 0.312 0.778 0.444 N 1.179 10 residues pruned to eliminate duplicates Z: 9 5.301 1.460 0.520 0.451 0.750 0.750 CB 1.185 Z: 7 2.156 1.421 0.235 0.350 0.667 0.333 N 0.885 Z: 11 5.399 1.513 0.520 0.631 0.700 0.300 CB 0.938 Z: 17 6.826 1.531 0.623 0.391 0.750 0.625 CB 1.027 17 residues pruned to eliminate duplicates Z: 7 6.120 1.551 0.268 0.633 0.833 0.833 CB 1.345 9 residues pruned to eliminate duplicates Z: 8 10.421 1.553 0.777 0.805 0.857 0.714 CB 1.275 8 residues pruned to eliminate duplicates 6 1.758 1.043 1.274 0.492 0.600 0.600 CB 0.557 ? Z: 10 14.043 1.598 0.821 0.667 1.000 0.778 CB 1.378 10 residues pruned to eliminate duplicates Z: 9 3.522 1.345 0.127 0.382 0.875 0.500 CB 1.065 Z: 11 7.803 1.295 0.748 0.786 1.000 0.600 CB 0.847 9 residues pruned to eliminate duplicates Z: 15 12.422 1.702 0.734 0.609 0.857 0.857 CB 1.182 15 residues pruned to eliminate duplicates Z: 13 6.818 1.584 0.368 0.552 0.917 0.500 CB 0.942 14 residues pruned to eliminate duplicates Z: 6 3.106 1.222 0.865 0.747 0.600 0.400 N 0.815 5 residues pruned to eliminate duplicates Z: 7 10.028 1.712 0.671 0.638 1.000 0.833 N 1.258 7 residues pruned to eliminate duplicates Z: 13 6.065 1.568 0.551 0.606 0.833 0.417 CB 0.780 13 residues pruned to eliminate duplicates Z: 15 15.094 1.649 1.076 0.638 0.929 0.643 CB 1.115 15 residues pruned to eliminate duplicates Z: 8 4.140 1.513 0.612 0.523 0.714 0.571 CB 0.878 Z: 6 2.638 1.388 0.406 0.492 0.800 0.600 O 0.762 Z: 8 2.637 1.391 0.498 0.326 0.714 0.429 CB 0.811 Z: 6 2.626 1.398 0.354 0.419 0.600 0.400 CB 1.125 Z: 13 11.030 1.337 0.561 0.871 1.000 0.833 CB 1.113 12 residues pruned to eliminate duplicates Z: 8 3.543 1.475 -0.046 0.437 1.000 0.429 CB 1.015 8 1.909 1.295 0.205 0.225 0.714 0.571 CB 0.893 ? Z: 8 2.823 1.396 -0.008 0.444 0.857 0.571 CB 0.952 22 residues pruned to eliminate duplicates Z: 8 4.606 1.431 0.031 0.706 0.857 0.714 O 1.141 6 residues pruned to eliminate duplicates Z: 7 3.847 1.356 0.265 0.441 1.000 0.667 CB 0.973 7 residues pruned to eliminate duplicates Z: 14 3.895 1.364 0.493 0.219 0.769 0.462 CB 0.960 Z: 13 3.280 1.342 0.215 0.410 0.750 0.250 CB 0.850 Z: 6 5.095 1.283 0.495 0.629 1.000 0.800 N 1.052 Z: 9 2.799 1.333 0.149 0.226 0.875 0.375 CB 1.017 Z: 8 2.502 1.359 0.693 0.243 0.571 0.286 CB 0.968 Z: 6 3.311 1.512 0.707 0.850 0.600 0.600 CB 0.708 Z: 14 10.339 1.665 0.539 0.478 1.000 0.538 CB 1.144 14 residues pruned to eliminate duplicates Z: 8 3.402 1.374 0.185 0.466 1.000 0.571 N 0.817 Z: 6 2.816 1.467 0.615 0.285 0.600 0.200 N 1.128 6 residues pruned to eliminate duplicates Z: 11 4.726 1.461 0.385 0.501 0.700 0.500 CB 1.055 Z: 7 3.246 1.272 1.023 0.356 1.000 0.500 CB 0.602 Z: 8 7.278 1.453 0.774 0.841 0.857 0.571 CB 0.928 7 1.820 1.363 0.047 0.250 0.667 0.500 CB 1.041 ? Z: 6 3.226 1.594 0.410 0.615 0.800 0.800 CB 0.720 Z: 8 3.420 1.637 -0.091 0.630 0.857 0.571 CB 0.897 8 1.915 1.470 0.324 0.390 0.714 0.571 CB 0.585 ? Z: 7 10.125 1.650 0.792 0.687 1.000 0.833 CB 1.178 7 residues pruned to eliminate duplicates 7 1.835 1.529 -0.317 0.546 0.667 0.500 CB 1.029 ? Z: 21 12.848 1.506 0.813 0.809 0.800 0.300 CB 1.005 29 residues pruned to eliminate duplicates Z: 6 4.569 1.566 0.411 0.846 1.000 1.000 CB 0.687 Z: 9 9.734 1.513 0.619 0.717 0.875 0.750 CB 1.319 8 residues pruned to eliminate duplicates Z: 18 11.321 1.608 0.527 0.471 0.882 0.529 CB 1.305 14 residues pruned to eliminate duplicates Z: 10 8.264 1.634 0.735 0.545 1.000 0.667 CB 0.930 9 residues pruned to eliminate duplicates Z: 15 9.425 1.589 0.568 0.547 0.857 0.643 CB 1.126 15 residues pruned to eliminate duplicates Z: 6 3.699 1.203 0.792 0.795 0.800 0.200 CB 0.740 Z: 9 6.022 1.470 0.561 0.867 0.625 0.375 CB 1.086 9 residues pruned to eliminate duplicates 6 1.630 1.583 0.286 0.296 0.400 0.400 CB 1.125 ? Z: 10 7.558 1.527 0.470 0.728 0.667 0.333 N 1.372 10 residues pruned to eliminate duplicates Z: 6 5.161 1.466 0.299 0.884 1.000 0.800 CB 0.876 Z: 6 3.487 1.599 0.680 0.788 1.000 0.800 CB 0.451 Z: 8 2.815 1.332 0.173 0.212 0.857 0.714 C 1.116 7 1.230 1.244 0.140 0.310 0.667 0.500 CB 0.656 ? Z: 9 4.258 1.426 0.200 0.429 0.875 0.625 CB 1.082 Z: 10 10.176 1.655 0.692 0.594 0.889 0.667 N 1.245 9 residues pruned to eliminate duplicates Z: 8 2.445 1.431 0.296 0.331 0.714 0.429 N 0.840 Z: 8 3.001 1.407 0.395 0.363 0.571 0.429 N 1.172 Z: 13 9.981 1.545 0.677 0.555 1.000 0.500 CB 1.054 11 residues pruned to eliminate duplicates Z: 8 5.478 1.405 0.278 0.621 0.857 0.571 CB 1.200 7 residues pruned to eliminate duplicates Z: 9 3.715 1.447 0.307 0.262 0.875 0.625 N 1.041 Z: 11 10.345 1.425 0.620 0.730 1.000 0.600 CB 1.152 10 residues pruned to eliminate duplicates Z: 10 6.531 1.550 0.697 0.578 0.778 0.556 N 0.987 6 1.603 1.145 0.577 0.427 0.600 0.600 CB 0.714 ? Z: 15 8.541 1.650 0.404 0.484 0.929 0.571 CB 1.078 15 residues pruned to eliminate duplicates Z: 10 4.597 1.485 0.420 0.325 0.889 0.333 CB 0.991 Z: 8 4.529 1.432 0.558 0.740 0.714 0.571 CB 0.866 11 residues pruned to eliminate duplicates Z: 13 4.732 1.459 0.654 0.269 0.667 0.417 N 1.105 12 residues pruned to eliminate duplicates Z: 7 2.378 1.453 0.490 0.304 0.833 0.667 CB 0.669 Z: 8 9.976 1.590 0.612 0.675 1.000 0.714 CB 1.252 Z: 14 6.591 1.524 0.390 0.560 0.846 0.462 N 0.962 14 residues pruned to eliminate duplicates Z: 9 8.214 1.567 0.653 0.607 0.875 0.875 N 1.158 Z: 10 4.852 1.405 0.436 0.459 0.889 0.444 CB 0.940 5 residues pruned to eliminate duplicates Z: 14 6.773 1.453 0.497 0.795 0.769 0.462 CB 0.867 19 residues pruned to eliminate duplicates Z: 6 2.438 1.193 0.647 0.282 0.800 0.400 CB 0.887 Z: 8 2.602 1.568 0.080 0.298 0.857 0.429 CB 0.849 8 residues pruned to eliminate duplicates Z: 9 7.526 1.534 0.532 0.704 0.750 0.625 N 1.254 Z: 9 13.547 1.627 0.636 0.861 1.000 1.000 CB 1.322 10 residues pruned to eliminate duplicates Z: 10 2.807 1.427 0.161 0.310 0.667 0.222 CB 1.046 10 residues pruned to eliminate duplicates Z: 7 4.697 1.354 0.491 0.820 1.000 0.500 CB 0.720 6 residues pruned to eliminate duplicates Z: 9 5.847 1.487 0.735 0.282 0.875 0.500 N 1.171 9 residues pruned to eliminate duplicates Z: 13 8.655 1.488 0.490 0.899 1.000 0.833 CB 0.805 14 residues pruned to eliminate duplicates Z: 12 10.825 1.624 0.581 0.530 0.909 0.545 CB 1.357 12 residues pruned to eliminate duplicates Z: 18 12.294 1.666 0.551 0.437 1.000 0.588 CB 1.231 17 residues pruned to eliminate duplicates Z: 11 7.325 1.489 0.616 0.496 0.800 0.600 N 1.208 6 1.807 1.341 0.548 0.332 0.600 0.400 CB 0.780 ? Z: 7 2.868 1.395 0.417 0.273 0.667 0.167 CB 1.149 Z: 11 7.082 1.699 0.567 0.488 0.900 0.600 CB 0.945 11 residues pruned to eliminate duplicates Z: 10 4.596 1.299 0.282 0.486 0.889 0.333 CB 1.051 Z: 16 4.700 1.495 0.567 0.251 0.667 0.333 CB 1.035 16 residues pruned to eliminate duplicates Z: 22 9.798 1.598 0.371 0.422 0.905 0.429 CB 1.170 22 residues pruned to eliminate duplicates Z: 18 7.487 1.618 0.732 0.364 0.824 0.471 CB 0.910 Z: 10 3.870 1.369 0.150 0.393 0.778 0.444 C 1.179 Z: 8 6.818 1.324 0.690 0.721 1.000 0.429 CB 0.944 Z: 6 2.732 1.244 0.965 0.627 0.600 0.400 CB 0.739 Z: 10 9.741 1.698 0.668 0.606 0.889 0.778 CB 1.165 10 residues pruned to eliminate duplicates Z: 13 5.032 1.474 0.481 0.422 0.833 0.583 CB 0.866 13 residues pruned to eliminate duplicates Z: 12 9.866 1.548 0.509 0.843 0.818 0.727 CB 1.159 12 residues pruned to eliminate duplicates Z: 13 5.009 1.479 0.501 0.412 0.667 0.333 CB 1.070 6 1.315 1.354 0.004 0.343 0.600 0.400 CB 0.856 ? Z: 6 3.303 1.309 0.606 0.568 0.800 0.600 CB 0.823 6 residues pruned to eliminate duplicates Z: 14 4.464 1.323 0.250 0.323 0.846 0.462 CB 1.075 Z: 9 9.746 1.484 0.834 0.895 0.875 0.750 CB 1.038 9 residues pruned to eliminate duplicates Z: 7 6.232 1.488 0.451 0.542 1.000 0.500 CB 1.131 10 residues pruned to eliminate duplicates Z: 10 3.186 1.466 0.033 0.277 0.778 0.778 CB 1.160 Z: 8 5.519 1.377 0.744 0.628 0.857 0.571 CB 0.899 8 residues pruned to eliminate duplicates Z: 6 2.104 1.276 0.485 0.328 0.600 0.400 N 0.999 Z: 9 6.345 1.518 0.622 0.589 0.750 0.750 O 1.115 Z: 10 4.392 1.540 0.438 0.284 0.778 0.333 CB 1.084 Z: 14 10.528 1.620 0.442 0.569 1.000 0.615 CB 1.169 14 residues pruned to eliminate duplicates Z: 20 11.300 1.497 0.784 0.501 0.789 0.526 CB 1.228 17 residues pruned to eliminate duplicates 676 residues left after pruning, divided into chains as follows: A: 14 B: 9 C: 9 D: 10 E: 18 F: 10 G: 7 H: 8 I: 18 J: 18 K: 11 L: 13 M: 8 N: 38 O: 10 P: 7 Q: 10 R: 23 S: 25 T: 10 U: 17 V: 15 W: 7 X: 8 Y: 49 Z: 11 Z: 21 Z: 18 Z: 33 Z: 7 Z: 7 Z: 13 Z: 8 Z: 8 Z: 28 Z: 17 Z: 10 Z: 34 Z: 6 Z: 8 Z: 15 Z: 6 Z: 8 Z: 7 Z: 21 Z: 18 CC for partial structure against native data = 29.76 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.433, Connect. = 0.706 for dens.mod. cycle 1 = 0.300, Contrast = 0.504, Connect. = 0.727 for dens.mod. cycle 2 = 0.300, Contrast = 0.585, Connect. = 0.755 for dens.mod. cycle 3 = 0.300, Contrast = 0.594, Connect. = 0.758 for dens.mod. cycle 4 = 0.300, Contrast = 0.602, Connect. = 0.761 for dens.mod. cycle 5 = 0.300, Contrast = 0.605, Connect. = 0.763 for dens.mod. cycle 6 = 0.300, Contrast = 0.609, Connect. = 0.765 for dens.mod. cycle 7 = 0.300, Contrast = 0.610, Connect. = 0.766 for dens.mod. cycle 8 = 0.300, Contrast = 0.612, Connect. = 0.767 for dens.mod. cycle 9 = 0.300, Contrast = 0.612, Connect. = 0.769 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2782 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 775 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 19.916 1.791 0.610 0.630 0.938 0.688 CB 1.630 B: 11 12.524 1.912 0.646 0.606 0.900 0.600 CB 1.264 C: 6 14.121 1.886 1.066 0.833 1.000 0.600 CB 1.215 D: 14 6.250 1.739 0.445 0.362 0.692 0.538 CB 1.156 E: 12 11.071 1.611 0.896 0.597 0.909 0.727 O 1.095 F: 8 14.679 1.822 0.816 0.779 0.857 0.857 CB 1.530 6 residues pruned to eliminate duplicates G: 17 13.483 1.671 0.586 0.525 0.938 0.625 CB 1.323 H: 24 15.824 1.652 0.606 0.486 1.000 0.565 CB 1.261 24 residues pruned to eliminate duplicates I: 9 7.650 1.735 0.504 0.722 0.875 0.750 CB 0.970 J: 15 9.221 1.611 0.711 0.422 0.857 0.643 CB 1.131 K: 9 16.058 1.817 0.734 0.648 1.000 0.750 CB 1.569 L: 6 3.106 1.486 0.386 0.794 0.800 0.800 CB 0.651 M: 8 7.392 1.717 0.510 0.631 0.857 0.714 CB 1.111 N: 10 11.450 1.929 0.629 0.720 0.889 0.778 CB 1.120 O: 10 10.199 1.812 0.807 0.601 0.889 0.667 CB 1.061 P: 13 8.564 1.687 0.565 0.458 0.667 0.583 N 1.467 Q: 25 9.668 1.555 0.503 0.356 0.792 0.500 CB 1.245 13 residues pruned to eliminate duplicates R: 19 17.484 1.731 0.632 0.605 0.944 0.667 CB 1.398 19 residues pruned to eliminate duplicates S: 17 22.092 1.816 0.760 0.573 1.000 0.688 CB 1.610 18 residues pruned to eliminate duplicates T: 13 20.859 1.940 0.709 0.656 1.000 0.833 CB 1.571 17 residues pruned to eliminate duplicates U: 29 18.055 1.837 0.572 0.522 0.893 0.607 CB 1.295 10 residues pruned to eliminate duplicates V: 10 4.806 1.724 0.342 0.417 0.667 0.444 CB 1.133 10 residues pruned to eliminate duplicates W: 13 13.844 1.627 0.843 0.558 1.000 0.750 N 1.260 15 residues pruned to eliminate duplicates X: 17 20.008 1.727 0.878 0.595 1.000 0.688 CB 1.409 17 residues pruned to eliminate duplicates Y: 10 18.123 1.780 0.797 0.728 1.000 0.778 O 1.538 Z: 7 10.027 1.953 0.343 0.836 1.000 0.833 CB 1.168 7 residues pruned to eliminate duplicates Z: 15 14.185 1.770 0.881 0.527 1.000 0.714 CB 1.109 Z: 16 8.435 1.769 0.374 0.387 0.800 0.600 CB 1.264 14 residues pruned to eliminate duplicates Z: 34 22.096 1.779 0.657 0.638 0.909 0.667 CB 1.261 Z: 10 8.414 1.728 0.434 0.490 0.778 0.556 CB 1.469 Z: 15 18.568 1.739 0.942 0.735 0.929 0.786 CB 1.281 13 residues pruned to eliminate duplicates Z: 7 4.653 1.592 0.238 0.470 1.000 0.500 CB 0.993 Z: 18 14.875 1.796 0.765 0.488 0.941 0.471 CB 1.224 18 residues pruned to eliminate duplicates Z: 21 17.607 1.680 0.654 0.596 0.900 0.700 CB 1.437 21 residues pruned to eliminate duplicates Z: 14 16.106 1.725 0.424 0.891 1.000 0.769 CB 1.307 14 residues pruned to eliminate duplicates Z: 11 15.957 1.838 0.757 0.739 1.000 1.000 CB 1.260 11 residues pruned to eliminate duplicates Z: 11 13.566 1.792 0.820 0.543 0.900 0.700 CB 1.401 Z: 12 8.055 1.699 0.454 0.477 0.727 0.545 CB 1.384 12 residues pruned to eliminate duplicates Z: 13 7.770 1.928 0.609 0.357 0.667 0.250 CB 1.266 Z: 8 9.494 1.690 0.813 0.776 0.857 0.857 CB 1.071 Z: 9 6.267 1.811 0.617 0.615 0.875 0.625 CB 0.775 Z: 16 9.436 1.692 0.625 0.597 0.733 0.533 CB 1.101 Z: 26 9.498 1.708 0.536 0.315 0.800 0.480 CB 1.110 16 residues pruned to eliminate duplicates Z: 9 10.223 1.844 0.513 0.391 1.000 0.750 CB 1.454 9 residues pruned to eliminate duplicates Z: 18 9.897 1.729 0.840 0.535 0.824 0.647 CB 0.885 16 residues pruned to eliminate duplicates Z: 13 15.412 1.934 0.804 0.690 0.833 0.750 CB 1.286 14 residues pruned to eliminate duplicates Z: 12 14.136 1.729 0.650 0.844 0.818 0.545 O 1.358 Z: 13 19.310 1.865 0.615 0.728 1.000 0.833 CB 1.507 13 residues pruned to eliminate duplicates Z: 12 16.713 1.773 0.626 0.873 0.909 0.727 CB 1.400 13 residues pruned to eliminate duplicates Z: 12 11.028 1.602 0.590 0.598 0.909 0.818 N 1.308 Z: 14 17.625 1.781 0.577 0.894 1.000 0.692 CB 1.248 14 residues pruned to eliminate duplicates Z: 11 9.809 1.948 0.407 0.650 0.900 0.800 CB 1.094 10 residues pruned to eliminate duplicates Z: 15 7.852 1.681 0.280 0.476 0.929 0.357 CB 1.076 Z: 13 9.367 1.632 0.327 0.896 0.917 0.917 CB 0.976 9 residues pruned to eliminate duplicates Z: 11 9.539 1.659 0.746 0.602 0.800 0.700 CB 1.181 Z: 10 9.883 1.730 0.634 0.669 0.889 0.889 CB 1.121 12 residues pruned to eliminate duplicates Z: 9 7.132 1.725 0.301 0.453 0.875 0.375 CB 1.347 Z: 9 12.336 1.730 0.554 0.891 0.875 0.750 CB 1.333 9 residues pruned to eliminate duplicates Z: 14 8.529 1.645 0.646 0.413 0.769 0.385 CB 1.245 14 residues pruned to eliminate duplicates Z: 16 16.239 1.666 0.685 0.731 0.867 0.667 N 1.401 16 residues pruned to eliminate duplicates Z: 14 12.057 1.540 0.574 0.800 0.923 0.615 CB 1.149 14 residues pruned to eliminate duplicates Z: 18 7.497 1.747 0.572 0.346 0.765 0.471 CB 1.023 Z: 20 11.135 1.729 0.553 0.448 0.947 0.526 CB 1.059 20 residues pruned to eliminate duplicates Z: 9 8.903 1.645 0.645 0.652 0.750 0.625 CB 1.346 9 residues pruned to eliminate duplicates Z: 13 9.299 1.612 0.712 0.453 0.750 0.667 N 1.361 13 residues pruned to eliminate duplicates Z: 22 13.012 1.866 0.625 0.567 0.810 0.667 CB 1.084 22 residues pruned to eliminate duplicates Z: 8 7.949 1.844 0.358 0.628 1.000 0.714 CB 1.064 Z: 16 13.809 1.612 0.827 0.847 1.000 0.667 CB 0.899 13 residues pruned to eliminate duplicates Z: 19 13.046 1.744 0.608 0.642 0.889 0.667 CB 1.081 9 residues pruned to eliminate duplicates Z: 13 8.920 1.871 0.277 0.624 0.917 0.750 CB 1.046 13 residues pruned to eliminate duplicates Z: 16 18.556 1.774 0.793 0.553 0.933 0.600 CB 1.533 16 residues pruned to eliminate duplicates Z: 10 5.594 1.774 0.242 0.278 0.778 0.556 CB 1.399 10 residues pruned to eliminate duplicates Z: 13 12.385 1.829 0.386 0.602 0.917 0.667 CB 1.396 Z: 9 8.463 1.740 0.309 0.818 0.750 0.625 CB 1.329 9 residues pruned to eliminate duplicates Z: 8 7.077 1.778 0.282 0.645 1.000 0.857 CB 1.024 Z: 15 11.195 1.711 0.705 0.483 0.929 0.643 CB 1.124 18 residues pruned to eliminate duplicates Z: 12 6.177 1.484 0.154 0.731 0.818 0.727 CB 1.079 12 residues pruned to eliminate duplicates Z: 9 14.240 1.820 0.745 0.750 0.875 0.750 CB 1.449 9 residues pruned to eliminate duplicates Z: 7 9.007 1.610 0.274 0.853 1.000 1.000 CB 1.325 Z: 18 5.369 1.383 0.438 0.338 0.706 0.353 CB 1.107 Z: 12 4.370 1.583 0.676 0.246 0.727 0.364 CB 0.915 Z: 10 10.786 1.683 0.648 0.664 0.889 0.667 CB 1.254 9 residues pruned to eliminate duplicates Z: 8 7.380 1.720 0.386 0.897 1.000 1.000 CB 0.837 Z: 9 3.506 1.634 0.499 0.192 0.625 0.500 CB 1.171 Z: 10 14.990 1.837 0.796 0.621 0.889 0.667 N 1.520 10 residues pruned to eliminate duplicates Z: 6 2.775 1.739 -0.123 0.492 0.800 0.600 CB 1.024 Z: 9 6.447 1.621 0.489 0.402 0.750 0.375 O 1.396 Z: 13 12.739 1.833 0.747 0.427 0.833 0.500 CB 1.487 17 residues pruned to eliminate duplicates Z: 20 13.873 1.745 0.432 0.560 0.947 0.632 CB 1.268 20 residues pruned to eliminate duplicates Z: 7 3.793 1.684 0.361 0.356 0.667 0.500 CB 1.184 Z: 12 5.677 1.450 0.381 0.344 0.909 0.545 CB 1.115 Z: 8 10.691 1.699 0.790 0.683 0.857 0.857 N 1.310 8 residues pruned to eliminate duplicates Z: 31 13.318 1.644 0.575 0.439 0.767 0.467 CB 1.305 31 residues pruned to eliminate duplicates Z: 8 7.365 1.801 0.230 0.583 1.000 0.571 CB 1.160 Z: 11 11.947 1.743 0.690 0.805 0.900 0.700 CB 1.092 9 residues pruned to eliminate duplicates Z: 7 7.920 1.682 0.431 0.877 1.000 1.000 CB 0.975 8 residues pruned to eliminate duplicates Z: 10 10.814 1.744 0.158 0.883 1.000 1.000 CB 1.291 10 residues pruned to eliminate duplicates Z: 13 15.213 1.847 0.676 0.666 0.833 0.583 CB 1.460 13 residues pruned to eliminate duplicates Z: 7 9.845 1.644 0.838 0.769 0.833 0.667 CB 1.258 Z: 12 14.879 1.728 0.769 0.819 0.818 0.455 CB 1.360 12 residues pruned to eliminate duplicates Z: 28 11.116 1.660 0.626 0.509 0.778 0.593 CB 1.010 27 residues pruned to eliminate duplicates Z: 14 12.733 1.762 0.597 0.534 0.923 0.538 CB 1.314 14 residues pruned to eliminate duplicates Z: 12 7.717 1.700 0.318 0.393 1.000 0.455 CB 1.164 12 residues pruned to eliminate duplicates Z: 6 3.854 1.774 -0.267 0.789 1.000 0.800 CB 1.028 6 residues pruned to eliminate duplicates Z: 10 7.670 1.633 0.330 0.713 1.000 1.000 CB 0.970 8 residues pruned to eliminate duplicates Z: 12 4.007 1.611 0.330 0.293 0.818 0.455 CB 0.868 7 residues pruned to eliminate duplicates Z: 7 4.594 1.521 0.720 0.416 0.833 0.333 CB 0.939 Z: 6 3.660 1.453 0.906 0.302 0.600 0.400 O 1.229 Z: 24 13.489 1.753 0.537 0.450 0.913 0.609 CB 1.204 24 residues pruned to eliminate duplicates Z: 12 7.969 1.560 0.495 0.555 0.909 0.545 CB 1.074 12 residues pruned to eliminate duplicates Z: 7 10.913 1.610 0.683 0.837 1.000 0.500 CB 1.230 6 residues pruned to eliminate duplicates Z: 11 5.128 1.527 0.250 0.328 0.800 0.400 CB 1.282 Z: 7 6.865 1.654 0.651 0.527 0.833 0.667 CB 1.199 7 residues pruned to eliminate duplicates Z: 8 2.604 1.424 0.311 0.194 0.857 0.286 CB 0.886 Z: 10 6.752 1.653 0.582 0.516 0.778 0.222 CB 1.090 10 residues pruned to eliminate duplicates Z: 16 9.356 1.598 0.652 0.385 1.000 0.667 CB 1.034 12 residues pruned to eliminate duplicates Z: 12 7.441 1.412 0.825 0.567 0.727 0.636 CB 1.122 12 residues pruned to eliminate duplicates Z: 8 7.475 1.721 0.515 0.577 0.857 0.571 CB 1.173 Z: 10 4.687 1.563 0.640 0.621 0.778 0.778 CB 0.699 9 residues pruned to eliminate duplicates Z: 7 4.778 1.363 0.406 0.744 0.833 0.500 N 0.981 7 residues pruned to eliminate duplicates Z: 9 7.707 1.485 0.913 0.868 0.875 0.625 CB 0.801 9 residues pruned to eliminate duplicates Z: 10 8.457 1.664 0.590 0.565 0.889 0.889 CB 1.125 Z: 6 5.750 1.691 0.182 0.642 1.000 1.000 CB 1.126 6 residues pruned to eliminate duplicates Z: 12 12.398 1.648 0.627 0.856 1.000 0.455 CB 1.028 12 residues pruned to eliminate duplicates Z: 18 18.159 1.813 0.773 0.521 0.882 0.588 CB 1.521 19 residues pruned to eliminate duplicates Z: 17 14.119 1.876 0.530 0.557 0.938 0.562 CB 1.241 17 residues pruned to eliminate duplicates Z: 7 2.045 1.413 -0.189 0.602 0.833 0.500 CB 0.793 Z: 10 6.015 1.714 0.514 0.455 0.667 0.667 CB 1.213 10 residues pruned to eliminate duplicates Z: 8 6.819 1.680 0.350 0.818 1.000 0.857 CB 0.862 8 residues pruned to eliminate duplicates Z: 9 6.532 1.643 0.227 0.886 1.000 0.875 CB 0.826 9 residues pruned to eliminate duplicates Z: 9 8.478 1.508 0.687 0.712 0.875 0.500 CB 1.110 9 residues pruned to eliminate duplicates Z: 9 7.120 1.804 0.461 0.523 0.750 0.625 CB 1.245 12 residues pruned to eliminate duplicates Z: 26 14.200 1.800 0.603 0.504 0.840 0.560 CB 1.167 26 residues pruned to eliminate duplicates Z: 8 7.620 1.630 0.545 0.693 0.857 0.714 CB 1.119 Z: 11 10.859 1.697 0.764 0.766 1.000 0.700 CB 0.906 11 residues pruned to eliminate duplicates Z: 8 5.409 1.730 0.364 0.668 1.000 0.429 CB 0.742 7 residues pruned to eliminate duplicates Z: 8 8.045 1.508 0.705 0.841 1.000 0.571 CB 0.882 Z: 8 4.936 1.238 0.956 0.680 0.857 0.429 N 0.762 Z: 10 15.267 1.707 0.627 0.915 1.000 1.000 CB 1.295 9 residues pruned to eliminate duplicates Z: 14 6.336 1.442 0.410 0.560 0.769 0.615 CB 1.060 8 residues pruned to eliminate duplicates Z: 15 13.748 1.596 0.792 0.869 0.929 0.643 CB 1.011 13 residues pruned to eliminate duplicates Z: 10 9.431 1.786 0.676 0.381 0.889 0.444 CB 1.341 8 residues pruned to eliminate duplicates Z: 17 8.206 1.795 0.516 0.490 0.750 0.562 CB 1.015 17 residues pruned to eliminate duplicates Z: 11 4.105 1.505 0.559 0.672 0.800 0.400 CB 0.590 Z: 6 3.038 1.266 0.461 0.448 0.800 0.400 N 0.968 Z: 6 5.476 1.768 0.464 0.374 0.800 0.400 CB 1.354 6 residues pruned to eliminate duplicates Z: 8 5.872 1.428 0.387 0.858 1.000 0.714 CB 0.826 Z: 8 4.858 1.498 0.320 0.404 0.857 0.571 CB 1.198 Z: 9 5.593 1.380 0.422 0.691 0.875 0.750 CB 0.967 Z: 12 4.344 1.706 -0.009 0.474 0.818 0.545 CB 0.972 Z: 17 17.369 1.779 0.789 0.679 0.938 0.688 CB 1.234 7 residues pruned to eliminate duplicates Z: 7 6.497 1.796 0.637 0.847 0.833 0.500 CB 0.804 Z: 8 3.206 1.695 0.403 0.442 0.714 0.571 CB 0.757 Z: 10 5.165 1.783 0.448 0.308 0.556 0.333 CB 1.486 10 residues pruned to eliminate duplicates Z: 7 4.916 1.564 0.539 0.561 0.833 0.833 CB 0.943 Z: 13 8.013 1.708 0.770 0.362 0.750 0.583 CB 1.184 13 residues pruned to eliminate duplicates Z: 7 7.239 1.891 0.607 0.842 1.000 0.500 CB 0.724 7 residues pruned to eliminate duplicates Z: 13 10.606 1.615 0.537 0.794 0.917 0.583 CB 1.040 13 residues pruned to eliminate duplicates Z: 7 3.722 1.685 0.244 0.420 0.833 0.333 CB 0.946 7 residues pruned to eliminate duplicates Z: 19 10.779 1.657 0.698 0.493 0.778 0.500 CB 1.170 19 residues pruned to eliminate duplicates Z: 13 16.778 1.596 0.826 0.881 1.000 0.833 CB 1.203 11 residues pruned to eliminate duplicates Z: 8 2.741 1.585 1.103 0.574 0.857 0.714 CB 0.338 Z: 19 7.673 1.730 0.429 0.403 0.833 0.611 CB 0.972 26 residues pruned to eliminate duplicates Z: 11 11.702 1.625 0.702 0.832 0.800 0.700 CB 1.255 10 residues pruned to eliminate duplicates Z: 20 9.864 1.607 0.550 0.809 0.789 0.474 CB 0.879 13 residues pruned to eliminate duplicates 6 1.283 1.458 0.741 0.154 0.400 0.200 CB 0.865 ? Z: 6 2.507 1.492 0.590 0.300 0.600 0.600 O 0.985 Z: 18 11.247 1.699 0.420 0.597 0.882 0.647 CB 1.168 Z: 8 4.352 1.541 0.209 0.305 1.000 0.429 CB 1.096 Z: 23 12.111 1.663 0.560 0.579 0.909 0.545 CB 1.015 11 residues pruned to eliminate duplicates Z: 12 8.734 1.424 0.791 0.831 1.000 0.727 CB 0.776 Z: 12 10.213 1.550 0.768 0.742 0.727 0.545 CB 1.244 12 residues pruned to eliminate duplicates Z: 8 8.572 1.498 0.513 0.875 1.000 0.857 CB 1.039 8 residues pruned to eliminate duplicates Z: 18 11.650 1.718 0.462 0.467 0.824 0.529 N 1.412 12 residues pruned to eliminate duplicates Z: 27 19.262 1.766 0.615 0.654 0.885 0.731 CB 1.297 28 residues pruned to eliminate duplicates Z: 9 6.215 1.812 0.317 0.864 0.875 0.750 CB 0.771 9 residues pruned to eliminate duplicates Z: 18 13.517 1.594 0.605 0.846 1.000 0.706 CB 0.952 18 residues pruned to eliminate duplicates Z: 15 7.962 1.547 0.658 0.560 0.643 0.571 CB 1.218 13 residues pruned to eliminate duplicates Z: 12 17.217 1.632 0.832 0.915 1.000 0.909 CB 1.227 12 residues pruned to eliminate duplicates Z: 8 3.987 1.662 -0.048 0.459 0.857 0.714 CB 1.158 Z: 6 5.964 1.541 0.475 0.671 1.000 0.600 CB 1.002 6 residues pruned to eliminate duplicates Z: 15 7.655 1.600 0.391 0.416 0.857 0.500 CB 1.171 10 residues pruned to eliminate duplicates Z: 7 3.236 1.400 0.254 0.370 1.000 0.500 CB 0.865 Z: 13 11.004 1.790 0.468 0.557 0.917 0.583 CB 1.248 13 residues pruned to eliminate duplicates Z: 13 5.245 1.488 0.401 0.278 0.750 0.750 O 1.244 Z: 6 5.285 1.721 0.379 0.818 1.000 0.800 CB 0.755 Z: 21 11.347 1.673 0.498 0.492 0.900 0.550 CB 1.134 32 residues pruned to eliminate duplicates Z: 6 4.512 1.571 0.413 0.793 1.000 0.800 CB 0.703 6 1.812 1.290 0.258 0.359 0.800 0.400 N 0.727 ? Z: 11 6.549 1.670 0.169 0.547 0.900 0.500 CB 1.126 11 residues pruned to eliminate duplicates Z: 16 9.872 1.644 0.478 0.609 0.800 0.533 CB 1.182 12 residues pruned to eliminate duplicates Z: 17 19.562 1.798 0.812 0.575 1.000 0.625 CB 1.397 34 residues pruned to eliminate duplicates Z: 8 4.279 1.639 0.846 0.209 0.571 0.429 N 1.319 Z: 6 4.309 1.715 0.078 0.484 1.000 0.600 CB 1.059 Z: 8 6.949 1.763 0.745 0.700 0.857 0.857 CB 0.831 Z: 6 2.591 1.604 0.032 0.376 0.800 0.200 O 0.999 Z: 10 10.584 1.633 0.389 0.842 1.000 0.889 CB 1.159 10 residues pruned to eliminate duplicates Z: 11 6.007 1.290 0.437 0.780 0.900 0.600 CB 0.889 9 residues pruned to eliminate duplicates Z: 21 9.580 1.657 0.212 0.464 0.900 0.500 CB 1.229 21 residues pruned to eliminate duplicates Z: 7 2.252 1.522 0.430 0.359 0.667 0.500 CB 0.738 Z: 14 3.448 1.391 0.433 0.249 0.769 0.385 CB 0.833 Z: 6 3.115 1.764 -0.144 0.791 1.000 1.000 CB 0.715 Z: 23 11.514 1.675 0.427 0.504 0.864 0.500 CB 1.184 23 residues pruned to eliminate duplicates Z: 9 3.368 1.491 0.193 0.306 0.875 0.500 CB 0.950 5 residues pruned to eliminate duplicates Z: 7 2.738 1.468 0.108 0.356 0.667 0.500 CB 1.205 Z: 14 11.841 1.773 0.280 0.593 0.923 0.692 CB 1.434 14 residues pruned to eliminate duplicates Z: 8 7.865 1.491 0.996 0.436 0.857 0.429 O 1.245 Z: 10 4.897 1.439 0.300 0.620 0.778 0.667 CB 1.002 Z: 10 7.777 1.609 0.930 0.483 0.667 0.333 N 1.273 9 residues pruned to eliminate duplicates Z: 10 3.528 1.456 0.097 0.444 0.889 0.444 CB 0.877 10 residues pruned to eliminate duplicates Z: 8 6.789 1.486 0.697 0.857 0.857 0.429 CB 0.875 Z: 8 6.767 1.806 0.341 0.306 1.000 0.429 CB 1.310 7 residues pruned to eliminate duplicates Z: 11 10.832 1.638 0.513 0.825 0.800 0.700 CB 1.303 10 residues pruned to eliminate duplicates Z: 11 14.701 1.734 0.572 0.716 1.000 0.600 N 1.403 11 residues pruned to eliminate duplicates Z: 8 3.127 1.399 0.469 0.310 0.714 0.429 CB 0.994 Z: 9 12.757 1.743 0.585 0.730 1.000 0.875 CB 1.327 16 residues pruned to eliminate duplicates Z: 12 12.122 1.759 0.684 0.699 0.909 0.727 CB 1.132 Z: 11 7.555 1.529 0.760 0.825 0.800 0.500 CB 0.837 11 residues pruned to eliminate duplicates Z: 10 9.575 1.654 0.521 0.879 1.000 0.889 CB 0.920 7 residues pruned to eliminate duplicates Z: 7 6.218 1.595 0.537 0.793 0.833 0.500 CB 0.961 7 residues pruned to eliminate duplicates Z: 10 7.202 1.555 0.417 0.819 1.000 0.667 CB 0.825 7 residues pruned to eliminate duplicates Z: 7 4.352 1.442 0.460 0.410 1.000 0.333 CB 0.928 Z: 10 5.848 1.519 0.562 0.688 0.889 0.667 CB 0.777 10 residues pruned to eliminate duplicates Z: 10 3.536 1.602 0.374 0.274 0.667 0.444 CB 1.039 10 residues pruned to eliminate duplicates Z: 7 3.703 1.532 0.531 0.388 0.833 0.333 N 0.871 Z: 6 3.920 1.707 0.457 0.788 0.800 0.400 CB 0.684 6 residues pruned to eliminate duplicates Z: 6 3.034 1.258 0.517 0.376 0.800 0.400 N 1.014 Z: 10 12.580 1.652 0.524 0.784 1.000 0.556 CB 1.296 10 residues pruned to eliminate duplicates Z: 12 4.728 1.417 0.331 0.577 0.727 0.455 CB 0.966 6 residues pruned to eliminate duplicates Z: 12 10.754 1.475 0.737 0.877 0.909 0.818 CB 1.011 12 residues pruned to eliminate duplicates Z: 8 2.682 1.395 0.201 0.260 0.714 0.143 CB 1.114 Z: 10 4.957 1.659 0.288 0.391 0.889 0.667 CB 0.976 Z: 7 4.850 1.448 0.343 0.679 1.000 0.500 N 0.864 Z: 6 7.282 1.710 0.229 0.845 1.000 1.000 CB 1.153 6 residues pruned to eliminate duplicates Z: 7 6.391 1.490 0.408 0.850 1.000 0.500 CB 0.921 7 residues pruned to eliminate duplicates Z: 13 18.662 1.768 0.624 0.892 1.000 1.000 CB 1.348 13 residues pruned to eliminate duplicates Z: 9 6.664 1.852 0.504 0.501 0.750 0.500 CB 1.126 9 residues pruned to eliminate duplicates Z: 18 6.389 1.721 0.363 0.390 0.824 0.647 CB 0.902 Z: 6 2.430 1.550 0.821 0.459 0.600 0.400 CB 0.669 Z: 10 5.780 1.533 0.845 0.676 0.889 0.556 CB 0.652 Z: 14 9.258 1.754 0.566 0.574 0.846 0.615 CB 1.028 11 residues pruned to eliminate duplicates Z: 9 5.190 1.440 0.125 0.854 1.000 0.875 CB 0.837 6 1.441 1.296 0.078 0.295 0.600 0.400 CB 0.966 ? Z: 6 3.850 1.685 0.509 0.875 1.000 0.800 CB 0.493 Z: 13 6.319 1.605 0.428 0.502 0.833 0.667 CB 0.953 Z: 6 2.225 1.421 0.210 0.365 0.800 0.600 CB 0.836 Z: 9 3.521 1.376 0.494 0.301 0.625 0.375 O 1.209 Z: 10 22.023 1.806 0.928 0.799 1.000 0.778 O 1.623 10 residues pruned to eliminate duplicates Z: 9 2.668 1.388 0.406 0.300 0.625 0.250 CB 0.966 2 residues pruned to eliminate duplicates Z: 13 6.045 1.622 0.553 0.533 0.750 0.500 CB 0.894 13 residues pruned to eliminate duplicates Z: 6 4.847 1.744 0.298 0.460 0.800 0.600 CB 1.246 Z: 6 2.692 1.506 0.263 0.414 1.000 0.800 CB 0.693 Z: 17 3.114 1.506 0.215 0.209 0.625 0.500 N 0.960 17 residues pruned to eliminate duplicates Z: 10 5.994 1.830 0.096 0.650 0.889 0.778 CB 0.975 Z: 6 2.975 1.656 0.380 0.288 0.600 0.400 O 1.233 Z: 6 4.260 1.399 0.472 0.714 1.000 0.400 CB 0.762 Z: 15 7.565 1.699 0.509 0.384 0.714 0.571 CB 1.248 15 residues pruned to eliminate duplicates Z: 10 5.192 1.583 0.351 0.497 0.778 0.444 CB 1.043 Z: 11 6.947 1.548 0.659 0.654 1.000 0.900 CB 0.741 10 residues pruned to eliminate duplicates Z: 14 5.280 1.829 0.264 0.588 0.692 0.615 CB 0.841 Z: 6 3.198 1.691 0.070 0.445 0.800 0.400 N 1.046 6 residues pruned to eliminate duplicates Z: 12 5.220 1.556 0.528 0.307 0.818 0.636 N 1.003 6 residues pruned to eliminate duplicates Z: 12 17.654 1.820 0.705 0.851 0.909 0.636 N 1.397 20 residues pruned to eliminate duplicates Z: 7 7.342 1.754 0.292 0.542 1.000 0.667 N 1.268 7 residues pruned to eliminate duplicates Z: 6 2.070 1.657 0.221 0.299 0.600 0.400 CB 0.954 Z: 7 4.499 1.829 0.268 0.355 0.667 0.333 CB 1.389 7 residues pruned to eliminate duplicates Z: 15 7.688 1.706 0.423 0.475 0.786 0.571 CB 1.104 7 residues pruned to eliminate duplicates Z: 9 13.388 1.793 0.636 0.790 1.000 1.000 CB 1.250 13 residues pruned to eliminate duplicates Z: 17 5.713 1.624 0.467 0.317 0.812 0.438 CB 0.903 12 residues pruned to eliminate duplicates Z: 9 3.835 1.566 -0.015 0.453 0.875 0.625 CB 1.054 6 residues pruned to eliminate duplicates Z: 8 4.597 1.004 0.683 0.776 1.000 0.571 CB 0.806 Z: 8 7.290 1.675 0.250 0.557 0.857 0.429 CB 1.453 4 residues pruned to eliminate duplicates Z: 13 9.534 1.676 0.478 0.415 1.000 0.583 N 1.214 13 residues pruned to eliminate duplicates Z: 16 14.052 1.662 0.475 0.609 1.000 0.667 CB 1.335 16 residues pruned to eliminate duplicates Z: 15 8.306 1.665 0.438 0.430 0.857 0.357 CB 1.163 16 residues pruned to eliminate duplicates Z: 10 8.843 1.662 0.511 0.652 0.889 0.778 CB 1.146 9 residues pruned to eliminate duplicates Z: 9 11.034 1.648 0.663 0.893 0.875 0.750 CB 1.168 10 residues pruned to eliminate duplicates Z: 7 3.127 1.136 0.343 0.587 0.833 0.500 O 0.924 Z: 10 2.164 1.464 0.222 0.262 0.778 0.556 CB 0.680 8 residues pruned to eliminate duplicates Z: 6 3.252 1.522 0.645 0.578 0.800 0.600 CB 0.674 6 residues pruned to eliminate duplicates Z: 9 2.726 1.363 0.403 0.308 0.625 0.375 N 0.998 9 residues pruned to eliminate duplicates Z: 8 2.369 1.357 0.382 0.265 0.714 0.286 CB 0.873 Z: 6 2.463 1.539 -0.084 0.297 0.800 0.600 N 1.226 Z: 8 3.947 1.418 0.542 0.418 0.714 0.429 N 1.040 Z: 6 2.930 1.661 0.772 0.363 0.600 0.400 CB 0.860 6 residues pruned to eliminate duplicates Z: 12 5.568 1.635 0.701 0.468 0.727 0.455 CB 0.858 12 residues pruned to eliminate duplicates Z: 10 6.306 1.726 0.157 0.344 0.889 0.556 CB 1.404 Z: 11 7.079 1.529 0.374 0.470 0.900 0.600 CB 1.220 Z: 6 4.555 1.617 0.784 0.484 0.800 0.800 O 0.897 Z: 14 6.472 1.430 0.354 0.506 0.846 0.538 CB 1.089 Z: 8 7.444 1.561 0.770 0.439 0.857 0.571 N 1.265 Z: 12 7.268 1.408 0.413 0.892 1.000 1.000 CB 0.791 12 residues pruned to eliminate duplicates Z: 8 2.747 1.555 0.280 0.372 0.857 0.571 CB 0.698 Z: 17 11.686 1.750 0.579 0.567 0.875 0.688 CB 1.132 17 residues pruned to eliminate duplicates Z: 10 7.616 1.650 0.572 0.703 0.889 0.778 CB 0.915 9 residues pruned to eliminate duplicates Z: 12 11.936 1.630 1.062 0.545 0.909 0.727 CB 1.127 14 residues pruned to eliminate duplicates Z: 7 2.235 1.549 0.648 0.389 0.667 0.667 N 0.604 7 residues pruned to eliminate duplicates Z: 17 9.763 1.619 0.801 0.785 0.750 0.438 CB 0.869 15 residues pruned to eliminate duplicates Z: 7 6.230 1.602 0.206 0.770 0.833 0.667 CB 1.244 6 residues pruned to eliminate duplicates Z: 6 2.559 1.339 0.327 0.501 0.600 0.600 O 1.073 Z: 11 5.569 1.418 0.757 0.562 0.900 0.400 CB 0.739 11 residues pruned to eliminate duplicates Z: 9 7.537 1.597 0.626 0.705 1.000 0.750 CB 0.852 6 residues pruned to eliminate duplicates Z: 9 3.222 1.470 0.322 0.590 0.750 0.625 CB 0.717 9 residues pruned to eliminate duplicates Z: 17 4.444 1.376 0.415 0.324 0.812 0.312 N 0.852 17 residues pruned to eliminate duplicates Z: 6 3.569 1.741 0.384 0.845 1.000 1.000 CB 0.493 Z: 6 3.907 1.305 0.542 0.566 0.800 0.400 CB 1.019 Z: 7 3.550 1.461 0.580 0.320 0.833 0.500 CB 0.918 Z: 21 11.764 1.569 0.281 0.866 1.000 0.850 CB 0.958 30 residues pruned to eliminate duplicates Z: 11 8.547 1.777 0.382 0.404 0.900 0.400 N 1.352 11 residues pruned to eliminate duplicates Z: 8 6.205 1.454 0.357 0.738 0.857 0.857 O 1.119 8 residues pruned to eliminate duplicates Z: 15 7.322 1.640 0.287 0.287 0.857 0.357 CB 1.374 15 residues pruned to eliminate duplicates Z: 11 11.662 1.876 0.815 0.465 1.000 0.800 CB 1.123 11 residues pruned to eliminate duplicates Z: 7 3.757 1.275 0.372 0.446 0.833 0.500 N 1.112 Z: 15 3.179 1.633 0.157 0.358 0.786 0.571 CB 0.667 12 residues pruned to eliminate duplicates Z: 10 4.100 1.596 0.451 0.396 0.778 0.556 CB 0.846 Z: 8 3.530 1.542 0.358 0.536 0.857 0.429 CB 0.718 Z: 8 3.380 1.454 0.321 0.343 0.714 0.571 CB 1.104 8 residues pruned to eliminate duplicates Z: 7 2.044 1.437 0.132 0.224 1.000 0.500 N 0.709 Z: 9 4.608 1.443 0.406 0.357 1.000 0.750 N 0.937 Z: 10 6.663 1.475 0.749 0.826 0.889 0.889 CB 0.730 7 residues pruned to eliminate duplicates Z: 8 12.928 1.775 0.788 0.705 1.000 0.714 CB 1.278 9 residues pruned to eliminate duplicates Z: 8 2.505 1.391 0.229 0.468 0.714 0.571 CB 0.800 Z: 6 2.729 1.275 0.760 0.405 0.600 0.400 CB 1.001 Z: 9 2.852 1.441 0.394 0.424 0.625 0.500 CB 0.869 9 residues pruned to eliminate duplicates Z: 13 10.917 1.588 0.517 0.749 0.917 0.750 CB 1.142 7 residues pruned to eliminate duplicates Z: 6 3.292 1.520 -0.042 0.425 1.000 0.600 CB 1.092 Z: 8 11.467 1.715 0.491 0.700 1.000 0.571 CB 1.413 8 residues pruned to eliminate duplicates Z: 11 6.312 1.565 0.688 0.480 0.700 0.500 CB 1.102 9 residues pruned to eliminate duplicates Z: 13 4.581 1.559 0.684 0.392 0.667 0.583 CB 0.847 Z: 6 4.134 1.804 0.369 0.806 0.800 0.600 CB 0.717 6 residues pruned to eliminate duplicates Z: 9 8.797 1.825 1.034 0.495 0.750 0.750 N 1.123 9 residues pruned to eliminate duplicates Z: 8 2.290 1.313 0.223 0.381 0.857 0.429 O 0.714 6 1.414 1.300 0.405 0.349 0.800 0.400 CB 0.510 ? Z: 8 5.227 1.377 0.397 0.820 0.857 0.857 CB 0.908 8 residues pruned to eliminate duplicates Z: 14 7.104 1.818 0.374 0.426 0.846 0.615 CB 1.007 14 residues pruned to eliminate duplicates Z: 15 10.263 1.683 0.730 0.512 0.714 0.643 CB 1.303 15 residues pruned to eliminate duplicates Z: 9 6.127 1.722 0.212 0.502 1.000 0.875 CB 1.035 7 residues pruned to eliminate duplicates Z: 9 5.609 1.455 0.359 0.499 0.875 0.625 CB 1.147 Z: 11 9.171 1.559 0.563 0.872 1.000 0.800 CB 0.867 10 residues pruned to eliminate duplicates Z: 10 12.028 1.640 0.788 0.742 0.889 0.778 N 1.239 10 residues pruned to eliminate duplicates Z: 8 15.930 1.898 0.737 0.727 1.000 0.857 CA 1.489 8 residues pruned to eliminate duplicates 6 1.535 1.308 0.730 0.287 0.400 0.400 N 0.963 ? Z: 9 3.450 1.506 0.370 0.398 0.625 0.375 CB 1.054 Z: 16 5.525 1.436 0.515 0.244 0.733 0.333 CB 1.202 Z: 12 7.751 1.541 0.333 0.810 0.909 0.545 CB 0.955 11 residues pruned to eliminate duplicates Z: 13 8.486 1.514 0.684 0.597 0.833 0.583 CB 1.050 12 residues pruned to eliminate duplicates Z: 6 3.441 1.752 0.455 0.279 0.600 0.400 CB 1.291 6 residues pruned to eliminate duplicates Z: 8 8.907 1.376 1.043 0.743 1.000 0.714 CB 0.963 Z: 8 3.643 1.493 0.680 0.348 0.714 0.571 CB 0.906 Z: 8 3.093 1.374 0.481 0.419 0.714 0.286 CB 0.875 Z: 7 5.951 1.607 0.654 0.798 1.000 0.667 CB 0.704 Z: 6 2.798 1.395 0.155 0.422 1.000 0.800 CB 0.842 Z: 6 3.135 1.304 0.482 0.561 0.800 0.600 CB 0.855 Z: 10 9.872 1.550 0.460 0.650 1.000 0.778 N 1.265 10 residues pruned to eliminate duplicates Z: 9 5.569 1.435 0.362 0.905 1.000 0.625 CB 0.717 9 residues pruned to eliminate duplicates Z: 12 8.386 1.462 0.744 0.794 1.000 0.818 CB 0.766 12 residues pruned to eliminate duplicates Z: 8 5.276 1.695 0.175 0.328 0.857 0.571 CB 1.410 8 residues pruned to eliminate duplicates Z: 14 4.360 1.471 0.445 0.280 0.769 0.538 CB 0.948 Z: 6 4.529 1.205 0.804 0.860 1.000 0.800 N 0.685 Using tripeptides from previous cycle as seeds Z: 7 3.767 1.436 0.539 0.562 0.833 0.500 N 0.786 7 residues pruned to eliminate duplicates Z: 10 16.376 1.906 0.838 0.634 1.000 0.778 N 1.374 16 residues pruned to eliminate duplicates Z: 6 3.746 1.430 0.850 0.257 0.800 0.400 O 1.046 6 residues pruned to eliminate duplicates Z: 12 10.702 1.782 0.516 0.482 0.909 0.545 CB 1.339 12 residues pruned to eliminate duplicates Z: 13 13.214 1.829 0.727 0.510 0.833 0.750 CB 1.435 13 residues pruned to eliminate duplicates Z: 12 12.113 1.768 0.808 0.521 0.909 0.818 CB 1.231 12 residues pruned to eliminate duplicates Z: 12 17.244 1.810 0.980 0.625 1.000 0.727 CB 1.289 14 residues pruned to eliminate duplicates Z: 6 5.486 1.369 0.583 0.426 1.000 0.600 N 1.222 6 residues pruned to eliminate duplicates Z: 10 16.098 1.775 0.904 0.658 0.889 0.778 N 1.544 10 residues pruned to eliminate duplicates Z: 8 4.348 1.453 0.257 0.279 0.857 0.429 CA 1.347 8 residues pruned to eliminate duplicates Z: 11 13.311 1.800 0.800 0.584 0.800 0.600 N 1.498 11 residues pruned to eliminate duplicates Z: 6 5.129 1.302 0.676 0.451 1.000 0.600 N 1.106 Z: 9 5.349 1.289 0.475 0.511 0.875 0.625 CB 1.124 Z: 6 2.743 1.170 0.599 0.452 1.000 0.800 CB 0.689 6 residues pruned to eliminate duplicates Z: 18 8.370 1.584 0.382 0.499 0.882 0.647 CB 1.053 12 residues pruned to eliminate duplicates Z: 6 2.471 1.167 1.022 0.377 0.800 0.600 N 0.667 6 residues pruned to eliminate duplicates Z: 8 12.023 1.769 1.015 0.745 0.857 0.857 CB 1.194 15 residues pruned to eliminate duplicates Z: 13 15.807 1.751 0.431 0.839 1.000 0.750 O 1.360 13 residues pruned to eliminate duplicates Z: 16 11.291 1.666 0.416 0.622 0.800 0.667 CB 1.376 16 residues pruned to eliminate duplicates Z: 11 14.187 1.814 0.554 0.816 0.900 0.700 CB 1.343 11 residues pruned to eliminate duplicates Z: 13 14.775 1.786 0.540 0.741 0.833 0.667 CB 1.500 13 residues pruned to eliminate duplicates Z: 15 16.251 1.785 0.683 0.705 0.786 0.500 CB 1.527 15 residues pruned to eliminate duplicates Z: 28 14.903 1.760 0.431 0.638 0.926 0.704 CB 1.080 32 residues pruned to eliminate duplicates Z: 13 18.157 1.828 0.594 0.843 0.917 0.833 CB 1.460 13 residues pruned to eliminate duplicates Z: 15 11.709 1.699 0.359 0.727 0.857 0.571 CB 1.288 15 residues pruned to eliminate duplicates Z: 10 18.039 1.912 0.758 0.879 0.889 0.778 N 1.460 10 residues pruned to eliminate duplicates Z: 9 3.561 1.591 0.335 0.655 0.750 0.750 CB 0.684 Z: 15 4.568 1.539 0.333 0.385 0.714 0.500 CB 0.941 10 residues pruned to eliminate duplicates Z: 6 5.617 1.475 0.496 0.437 1.000 0.600 CB 1.215 5 residues pruned to eliminate duplicates Z: 7 4.387 1.499 0.363 0.328 0.833 0.333 N 1.270 Z: 6 4.947 1.554 0.707 0.349 0.800 0.400 O 1.228 12 residues pruned to eliminate duplicates Z: 6 4.031 1.421 0.673 0.304 0.800 0.600 N 1.179 6 residues pruned to eliminate duplicates Z: 18 16.843 1.741 0.712 0.589 0.824 0.647 O 1.529 18 residues pruned to eliminate duplicates Z: 16 21.435 1.797 0.664 0.636 1.000 0.733 CB 1.629 17 residues pruned to eliminate duplicates Z: 6 8.726 1.752 0.759 0.388 1.000 0.400 CB 1.426 Z: 24 13.892 1.718 0.496 0.449 0.826 0.522 CB 1.437 30 residues pruned to eliminate duplicates Z: 15 19.892 1.879 0.478 0.655 1.000 0.643 N 1.658 15 residues pruned to eliminate duplicates Z: 30 17.795 1.644 0.622 0.532 0.897 0.621 CB 1.339 35 residues pruned to eliminate duplicates Z: 6 3.729 1.428 0.633 0.375 0.800 0.600 O 1.022 Z: 29 13.807 1.564 0.525 0.432 0.893 0.500 CB 1.314 35 residues pruned to eliminate duplicates Z: 22 12.635 1.726 0.459 0.513 0.857 0.429 CB 1.261 20 residues pruned to eliminate duplicates Z: 9 10.909 1.660 0.474 0.803 0.875 0.500 N 1.383 9 residues pruned to eliminate duplicates Z: 19 12.139 1.807 0.471 0.538 0.833 0.444 CB 1.245 19 residues pruned to eliminate duplicates Z: 19 16.091 1.845 0.572 0.548 0.944 0.556 CB 1.320 20 residues pruned to eliminate duplicates Z: 9 13.313 1.687 0.585 0.821 1.000 0.375 N 1.333 10 residues pruned to eliminate duplicates Z: 10 11.487 1.652 0.511 0.795 1.000 0.556 CB 1.185 10 residues pruned to eliminate duplicates Z: 22 13.097 1.742 0.432 0.522 0.952 0.571 CB 1.178 19 residues pruned to eliminate duplicates Z: 11 6.819 1.734 0.350 0.592 0.900 0.700 CB 0.937 11 residues pruned to eliminate duplicates Z: 19 14.978 1.857 0.459 0.595 0.944 0.611 CB 1.260 19 residues pruned to eliminate duplicates Z: 10 9.454 1.889 0.351 0.562 1.000 0.556 CB 1.163 10 residues pruned to eliminate duplicates Z: 19 14.170 1.790 0.581 0.608 0.889 0.556 CB 1.198 19 residues pruned to eliminate duplicates Z: 19 11.933 1.755 0.388 0.582 0.833 0.500 N 1.281 19 residues pruned to eliminate duplicates Z: 22 14.574 1.745 0.340 0.615 1.000 0.571 CB 1.220 22 residues pruned to eliminate duplicates Z: 7 5.655 1.819 0.464 0.625 0.667 0.500 N 1.155 7 residues pruned to eliminate duplicates Z: 22 14.958 1.780 0.398 0.578 0.952 0.619 CB 1.278 24 residues pruned to eliminate duplicates Z: 13 12.762 1.600 0.873 0.802 0.917 0.583 CB 1.030 9 residues pruned to eliminate duplicates Z: 9 13.097 1.838 0.975 0.718 0.875 0.500 CB 1.197 9 residues pruned to eliminate duplicates Z: 9 6.850 1.777 0.579 0.641 0.875 0.625 CB 0.865 9 residues pruned to eliminate duplicates Z: 9 8.070 1.890 0.771 0.679 0.625 0.500 CB 1.157 9 residues pruned to eliminate duplicates Z: 15 9.279 1.690 0.713 0.495 0.786 0.357 CB 1.096 16 residues pruned to eliminate duplicates Z: 12 10.215 1.617 0.691 0.819 0.818 0.545 CB 1.044 12 residues pruned to eliminate duplicates Z: 12 11.538 1.641 0.745 0.859 0.909 0.727 CB 0.983 12 residues pruned to eliminate duplicates Z: 6 2.955 1.338 0.382 0.812 0.800 0.800 CB 0.681 Z: 6 4.058 1.360 0.576 0.774 0.800 0.400 CB 0.831 12 residues pruned to eliminate duplicates Z: 15 16.803 1.763 0.516 0.686 1.000 0.857 CB 1.417 13 residues pruned to eliminate duplicates Z: 6 3.338 1.357 0.082 0.659 0.800 0.600 CB 1.096 6 residues pruned to eliminate duplicates Z: 7 5.390 1.621 0.015 0.487 1.000 0.667 O 1.355 7 residues pruned to eliminate duplicates Z: 18 15.974 1.731 0.517 0.605 1.000 0.706 CB 1.335 15 residues pruned to eliminate duplicates Z: 6 8.627 1.604 1.007 0.454 1.000 0.600 CA 1.257 6 residues pruned to eliminate duplicates Z: 16 17.497 1.798 0.704 0.669 0.933 0.867 CB 1.352 16 residues pruned to eliminate duplicates Z: 23 16.878 1.785 0.574 0.581 0.864 0.591 CB 1.371 43 residues pruned to eliminate duplicates Z: 16 18.442 1.642 0.799 0.674 1.000 0.667 N 1.373 Z: 6 5.027 1.549 0.522 0.500 0.800 0.600 CB 1.192 5 residues pruned to eliminate duplicates Z: 9 4.482 1.407 0.729 0.711 0.875 0.500 CB 0.615 9 residues pruned to eliminate duplicates Z: 6 5.780 1.559 0.547 0.702 1.000 0.600 CB 0.892 6 residues pruned to eliminate duplicates Z: 19 6.466 1.567 0.255 0.525 0.833 0.611 CB 0.907 22 residues pruned to eliminate duplicates Z: 9 6.083 1.538 0.654 0.780 0.875 0.750 CB 0.755 9 residues pruned to eliminate duplicates Z: 14 3.756 1.484 0.580 0.390 0.615 0.462 CB 0.811 14 residues pruned to eliminate duplicates Z: 9 5.438 1.544 0.565 0.625 0.875 0.625 CB 0.809 9 residues pruned to eliminate duplicates Z: 14 7.709 1.585 0.566 0.636 0.846 0.615 CB 0.896 14 residues pruned to eliminate duplicates Z: 25 9.300 1.527 0.545 0.575 0.917 0.542 CB 0.817 25 residues pruned to eliminate duplicates Z: 11 9.212 1.643 0.634 0.527 0.900 0.500 N 1.175 11 residues pruned to eliminate duplicates Z: 21 10.121 1.609 0.653 0.544 0.800 0.500 CB 1.020 21 residues pruned to eliminate duplicates Z: 11 9.393 1.696 0.595 0.550 0.900 0.500 CB 1.163 11 residues pruned to eliminate duplicates Z: 17 12.127 1.687 0.565 0.715 0.812 0.438 CB 1.163 23 residues pruned to eliminate duplicates Z: 18 10.213 1.617 0.642 0.664 0.765 0.353 CB 1.048 18 residues pruned to eliminate duplicates Z: 20 8.529 1.560 0.624 0.684 0.789 0.526 CB 0.826 20 residues pruned to eliminate duplicates Z: 13 9.097 1.711 0.714 0.733 0.833 0.333 CB 0.871 13 residues pruned to eliminate duplicates Z: 18 7.838 1.648 0.519 0.715 0.765 0.294 CB 0.817 18 residues pruned to eliminate duplicates Z: 27 11.992 1.732 0.476 0.539 0.808 0.538 CB 1.096 26 residues pruned to eliminate duplicates Z: 24 10.822 1.592 0.723 0.623 0.739 0.304 CB 0.991 24 residues pruned to eliminate duplicates Z: 25 13.080 1.647 0.724 0.472 0.792 0.292 CB 1.223 25 residues pruned to eliminate duplicates Z: 16 10.316 1.807 0.607 0.413 0.733 0.533 CB 1.370 16 residues pruned to eliminate duplicates Z: 19 9.420 1.682 0.575 0.299 0.778 0.500 CB 1.349 19 residues pruned to eliminate duplicates Z: 27 12.190 1.792 0.498 0.452 0.769 0.462 CB 1.216 33 residues pruned to eliminate duplicates Z: 21 11.015 1.785 0.642 0.316 0.800 0.450 CB 1.287 21 residues pruned to eliminate duplicates Z: 19 11.531 1.864 0.674 0.349 0.833 0.500 CB 1.231 14 residues pruned to eliminate duplicates Z: 6 3.346 1.459 0.587 0.397 1.000 0.400 N 0.720 6 residues pruned to eliminate duplicates Z: 30 13.093 1.797 0.674 0.338 0.828 0.483 CB 1.165 28 residues pruned to eliminate duplicates Z: 9 5.514 1.827 0.182 0.395 0.875 0.375 CB 1.153 15 residues pruned to eliminate duplicates Z: 6 6.041 1.499 1.017 0.302 1.000 0.200 CB 1.113 6 residues pruned to eliminate duplicates Z: 17 7.105 1.854 0.775 0.161 0.625 0.250 CB 1.306 17 residues pruned to eliminate duplicates Z: 8 10.132 1.746 0.904 0.680 0.714 0.714 N 1.366 8 residues pruned to eliminate duplicates Z: 6 5.660 1.453 0.760 0.488 0.800 0.800 O 1.252 6 residues pruned to eliminate duplicates Z: 7 11.125 1.888 0.493 0.771 0.833 0.833 N 1.521 8 residues pruned to eliminate duplicates Z: 6 3.405 1.622 0.075 0.574 0.800 0.400 CB 1.017 Z: 8 3.822 1.497 0.110 0.380 0.857 0.571 CB 1.154 6 residues pruned to eliminate duplicates Z: 8 4.169 1.508 0.079 0.499 0.857 0.714 CB 1.131 8 residues pruned to eliminate duplicates Z: 10 6.103 1.535 0.040 0.805 0.889 0.667 CB 1.099 10 residues pruned to eliminate duplicates Z: 10 11.105 1.630 0.546 0.725 1.000 1.000 CB 1.199 11 residues pruned to eliminate duplicates Z: 8 8.157 1.599 0.507 0.765 0.857 0.714 CB 1.180 9 residues pruned to eliminate duplicates Z: 7 8.683 1.631 0.331 0.800 1.000 0.667 N 1.256 7 residues pruned to eliminate duplicates Z: 9 5.996 1.570 0.576 0.705 0.750 0.500 CB 0.949 9 residues pruned to eliminate duplicates Z: 11 8.326 1.600 0.354 0.745 1.000 0.800 CB 0.976 11 residues pruned to eliminate duplicates Z: 11 6.458 1.601 0.447 0.721 0.900 0.700 CB 0.802 10 residues pruned to eliminate duplicates Z: 23 20.776 1.715 0.625 0.798 1.000 0.864 CB 1.225 23 residues pruned to eliminate duplicates Z: 28 19.781 1.768 0.521 0.643 0.963 0.630 CB 1.286 28 residues pruned to eliminate duplicates Z: 23 16.512 1.726 0.733 0.548 0.909 0.455 CB 1.235 22 residues pruned to eliminate duplicates Z: 10 8.893 1.568 0.718 0.798 0.889 0.444 CB 0.953 10 residues pruned to eliminate duplicates Z: 28 19.611 1.759 0.772 0.575 0.852 0.519 CB 1.322 28 residues pruned to eliminate duplicates Z: 29 19.912 1.748 0.668 0.619 0.929 0.571 CB 1.242 29 residues pruned to eliminate duplicates Z: 29 23.435 1.774 0.752 0.638 0.929 0.714 CB 1.349 29 residues pruned to eliminate duplicates Z: 30 19.999 1.764 0.614 0.634 0.862 0.586 CB 1.334 30 residues pruned to eliminate duplicates Z: 21 10.613 1.736 0.560 0.460 0.850 0.450 CB 1.074 21 residues pruned to eliminate duplicates Z: 28 18.958 1.745 0.707 0.634 0.889 0.556 CB 1.215 28 residues pruned to eliminate duplicates Z: 30 22.541 1.762 0.706 0.653 0.897 0.621 CB 1.346 30 residues pruned to eliminate duplicates Z: 35 20.343 1.786 0.699 0.575 0.853 0.618 CB 1.254 35 residues pruned to eliminate duplicates Z: 16 11.677 1.788 0.688 0.432 0.800 0.600 CB 1.340 16 residues pruned to eliminate duplicates Z: 14 12.324 1.779 0.664 0.616 0.923 0.462 CB 1.121 14 residues pruned to eliminate duplicates Z: 33 19.679 1.799 0.542 0.548 0.844 0.594 CB 1.418 33 residues pruned to eliminate duplicates Z: 32 20.850 1.781 0.595 0.602 0.871 0.645 CB 1.373 32 residues pruned to eliminate duplicates Z: 32 22.359 1.821 0.615 0.586 0.903 0.548 CB 1.393 32 residues pruned to eliminate duplicates Z: 37 22.326 1.766 0.869 0.551 0.861 0.583 CB 1.245 51 residues pruned to eliminate duplicates Z: 24 15.467 1.654 0.826 0.500 0.870 0.522 CB 1.228 24 residues pruned to eliminate duplicates Z: 24 15.776 1.731 0.804 0.535 0.870 0.609 CB 1.170 24 residues pruned to eliminate duplicates Z: 34 24.048 1.778 0.742 0.624 0.909 0.545 CB 1.323 34 residues pruned to eliminate duplicates Z: 23 14.499 1.835 0.618 0.503 0.864 0.591 CB 1.202 14 residues pruned to eliminate duplicates Z: 7 6.446 1.903 0.557 0.775 0.833 0.500 CB 0.836 7 residues pruned to eliminate duplicates Z: 24 13.874 1.854 0.613 0.489 0.870 0.565 CB 1.125 24 residues pruned to eliminate duplicates Z: 7 6.203 1.902 0.563 0.728 0.833 0.500 CB 0.832 7 residues pruned to eliminate duplicates Z: 15 7.045 1.925 0.247 0.413 0.857 0.571 CB 1.002 15 residues pruned to eliminate duplicates Z: 8 4.723 1.874 0.335 0.618 0.714 0.429 CB 0.894 8 residues pruned to eliminate duplicates Z: 24 9.929 1.806 0.454 0.475 0.870 0.609 CB 0.930 24 residues pruned to eliminate duplicates Z: 25 12.195 1.800 0.547 0.475 0.917 0.375 CB 1.000 25 residues pruned to eliminate duplicates Z: 23 12.106 1.831 0.666 0.459 0.909 0.545 CB 0.970 23 residues pruned to eliminate duplicates Z: 7 5.079 1.455 1.027 0.434 0.833 0.667 N 0.903 7 residues pruned to eliminate duplicates Z: 24 13.078 1.838 0.462 0.541 0.870 0.609 CB 1.121 24 residues pruned to eliminate duplicates Z: 23 12.672 1.783 0.682 0.475 0.909 0.455 CB 1.016 23 residues pruned to eliminate duplicates Z: 8 5.429 1.499 0.562 0.456 0.857 0.571 CB 1.069 8 residues pruned to eliminate duplicates Z: 26 13.597 1.810 0.572 0.479 0.880 0.560 CB 1.109 25 residues pruned to eliminate duplicates Z: 11 11.867 1.715 0.735 0.804 1.000 0.800 CB 0.967 14 residues pruned to eliminate duplicates Z: 6 6.942 1.766 0.470 0.739 0.800 0.600 CB 1.206 6 residues pruned to eliminate duplicates Z: 10 14.281 1.861 0.694 0.857 1.000 0.889 CB 1.112 11 residues pruned to eliminate duplicates Z: 11 14.254 1.739 0.836 0.785 1.000 0.600 CB 1.099 10 residues pruned to eliminate duplicates Z: 10 14.759 1.850 0.963 0.810 1.000 0.444 CB 1.034 10 residues pruned to eliminate duplicates Z: 11 11.949 1.749 0.603 0.778 0.900 0.600 CB 1.171 11 residues pruned to eliminate duplicates Z: 16 13.544 1.719 0.652 0.622 0.933 0.667 CB 1.177 12 residues pruned to eliminate duplicates Z: 11 15.792 1.729 0.788 0.791 1.000 0.500 CB 1.252 16 residues pruned to eliminate duplicates Z: 8 10.282 1.646 0.948 0.849 1.000 0.857 CB 0.899 8 residues pruned to eliminate duplicates Z: 7 10.674 1.814 0.769 0.714 0.833 0.833 O 1.343 7 residues pruned to eliminate duplicates Z: 12 12.118 1.671 0.484 0.760 0.909 0.636 O 1.286 12 residues pruned to eliminate duplicates Z: 24 13.612 1.585 0.581 0.643 0.913 0.652 CB 1.085 20 residues pruned to eliminate duplicates Z: 18 12.314 1.682 0.543 0.804 0.824 0.529 CB 1.072 19 residues pruned to eliminate duplicates Z: 14 17.524 1.690 0.782 0.857 1.000 0.846 CB 1.189 13 residues pruned to eliminate duplicates Z: 18 19.165 1.664 0.693 0.866 1.000 0.706 CB 1.207 23 residues pruned to eliminate duplicates Z: 14 13.553 1.623 0.811 0.832 0.846 0.615 CB 1.134 14 residues pruned to eliminate duplicates Z: 14 16.338 1.659 0.704 0.851 0.923 0.769 CB 1.285 14 residues pruned to eliminate duplicates Z: 14 14.249 1.640 0.609 0.764 0.846 0.692 O 1.401 14 residues pruned to eliminate duplicates Z: 16 9.571 1.692 0.613 0.543 0.733 0.400 CB 1.183 16 residues pruned to eliminate duplicates Z: 13 14.099 1.693 0.632 0.838 0.917 0.750 CB 1.201 13 residues pruned to eliminate duplicates Z: 20 19.417 1.575 0.837 0.809 1.000 0.632 CB 1.176 20 residues pruned to eliminate duplicates Z: 19 9.287 1.688 0.515 0.375 0.833 0.389 N 1.174 19 residues pruned to eliminate duplicates Z: 8 3.526 1.527 0.316 0.337 0.857 0.143 N 0.924 Z: 6 5.849 1.391 0.737 0.449 1.000 0.400 O 1.140 6 residues pruned to eliminate duplicates Z: 10 8.745 1.363 0.662 0.832 1.000 0.778 N 0.966 8 residues pruned to eliminate duplicates Z: 6 4.688 1.432 0.622 0.811 0.800 0.600 CB 0.861 6 residues pruned to eliminate duplicates Z: 6 4.182 1.501 0.652 0.709 0.800 0.600 CB 0.780 6 residues pruned to eliminate duplicates Z: 7 3.772 1.381 0.305 0.562 0.833 0.500 CB 0.965 7 residues pruned to eliminate duplicates Z: 11 4.236 1.420 0.346 0.575 0.800 0.500 CB 0.815 11 residues pruned to eliminate duplicates Z: 11 5.468 1.470 0.552 0.469 0.800 0.700 CB 0.977 11 residues pruned to eliminate duplicates Z: 9 3.393 1.492 0.281 0.192 0.750 0.500 CA 1.210 5 residues pruned to eliminate duplicates Z: 6 3.179 1.674 0.207 0.303 0.800 0.200 CB 1.094 Z: 13 4.167 1.440 0.582 0.437 0.667 0.333 CB 0.845 13 residues pruned to eliminate duplicates Z: 13 9.929 1.844 0.472 0.405 0.833 0.583 CB 1.399 13 residues pruned to eliminate duplicates Z: 20 7.712 1.729 0.414 0.308 0.737 0.211 CB 1.216 26 residues pruned to eliminate duplicates Z: 15 8.594 1.821 0.456 0.330 0.857 0.571 CB 1.217 15 residues pruned to eliminate duplicates Z: 13 7.926 1.727 0.621 0.350 0.833 0.667 CB 1.154 13 residues pruned to eliminate duplicates Z: 14 9.140 1.786 0.422 0.413 0.846 0.538 CB 1.292 14 residues pruned to eliminate duplicates Z: 12 9.430 1.874 0.406 0.476 0.818 0.636 CB 1.351 12 residues pruned to eliminate duplicates Z: 15 10.814 1.819 0.354 0.408 0.929 0.571 CB 1.392 15 residues pruned to eliminate duplicates Z: 21 8.461 1.719 0.497 0.304 0.750 0.400 CB 1.219 21 residues pruned to eliminate duplicates Z: 11 6.649 1.840 0.232 0.412 0.800 0.700 CB 1.271 11 residues pruned to eliminate duplicates Z: 11 9.257 1.853 0.576 0.441 0.800 0.700 CB 1.331 11 residues pruned to eliminate duplicates Z: 24 8.318 1.773 0.536 0.273 0.783 0.435 CB 1.053 17 residues pruned to eliminate duplicates 6 1.284 1.546 0.848 0.333 0.600 0.200 CB 0.402 ? Z: 7 4.341 1.417 0.245 0.540 0.833 0.333 C 1.160 7 residues pruned to eliminate duplicates Z: 22 6.560 1.718 0.632 0.291 0.667 0.429 CB 0.969 22 residues pruned to eliminate duplicates Z: 35 10.517 1.795 0.506 0.355 0.794 0.412 CB 0.983 35 residues pruned to eliminate duplicates Z: 13 7.522 1.842 0.680 0.462 0.833 0.583 CB 0.876 14 residues pruned to eliminate duplicates Z: 6 3.071 1.435 0.837 0.291 0.800 0.600 CB 0.823 6 residues pruned to eliminate duplicates Z: 11 6.500 1.715 0.508 0.597 1.000 0.700 CB 0.724 11 residues pruned to eliminate duplicates Z: 11 6.194 1.763 0.726 0.611 0.900 0.700 CB 0.644 11 residues pruned to eliminate duplicates Z: 10 3.411 1.656 0.147 0.509 0.889 0.333 CB 0.668 7 residues pruned to eliminate duplicates Z: 7 4.244 1.431 0.513 0.371 1.000 0.167 O 0.919 Z: 12 11.247 1.722 0.236 0.723 1.000 0.818 CB 1.302 12 residues pruned to eliminate duplicates Z: 23 10.960 1.656 0.250 0.558 0.909 0.545 CB 1.174 23 residues pruned to eliminate duplicates Z: 21 9.465 1.688 0.316 0.432 0.900 0.500 CB 1.136 23 residues pruned to eliminate duplicates Z: 12 13.610 1.682 0.448 0.888 0.909 0.909 CB 1.336 Z: 9 11.855 1.767 0.205 0.892 1.000 0.875 O 1.414 9 residues pruned to eliminate duplicates Z: 12 11.690 1.678 0.498 0.711 0.909 0.727 CB 1.273 24 residues pruned to eliminate duplicates Z: 29 13.861 1.695 0.592 0.482 0.929 0.571 CB 1.065 22 residues pruned to eliminate duplicates Z: 12 12.428 1.695 0.537 0.834 0.909 0.636 CB 1.186 12 residues pruned to eliminate duplicates Z: 11 14.980 1.745 0.594 0.769 0.900 0.700 CB 1.491 11 residues pruned to eliminate duplicates Z: 17 13.487 1.752 0.510 0.691 0.875 0.562 CB 1.223 17 residues pruned to eliminate duplicates Z: 24 14.114 1.627 0.410 0.593 0.957 0.609 CB 1.227 24 residues pruned to eliminate duplicates Z: 12 12.702 1.700 0.438 0.781 0.909 0.727 CB 1.346 12 residues pruned to eliminate duplicates Z: 16 14.413 1.687 0.372 0.709 1.000 0.733 CB 1.330 16 residues pruned to eliminate duplicates 6 1.074 1.176 0.057 0.632 0.800 0.600 N 0.427 ? Z: 9 6.034 1.632 0.321 0.540 1.000 0.500 CB 0.952 9 residues pruned to eliminate duplicates Z: 9 4.398 1.497 0.575 0.604 0.625 0.375 CB 0.956 Z: 17 9.673 1.620 0.451 0.786 0.812 0.375 CB 0.985 26 residues pruned to eliminate duplicates Z: 23 10.754 1.599 0.624 0.511 0.818 0.409 CB 1.068 23 residues pruned to eliminate duplicates Z: 21 9.209 1.620 0.434 0.711 0.800 0.400 CB 0.915 21 residues pruned to eliminate duplicates Z: 7 2.051 1.469 0.264 0.432 0.500 0.333 CB 0.968 Z: 23 9.566 1.636 0.284 0.612 0.818 0.455 CB 1.067 33 residues pruned to eliminate duplicates Z: 14 8.238 1.679 0.468 0.773 0.846 0.538 CB 0.861 14 residues pruned to eliminate duplicates Z: 17 8.847 1.660 0.468 0.531 0.750 0.500 CB 1.174 17 residues pruned to eliminate duplicates Z: 12 9.069 1.673 0.560 0.707 0.818 0.818 CB 1.061 12 residues pruned to eliminate duplicates Z: 10 7.683 1.564 0.825 0.489 0.778 0.556 CB 1.166 10 residues pruned to eliminate duplicates Z: 12 8.950 1.702 0.686 0.725 0.818 0.545 CB 0.938 12 residues pruned to eliminate duplicates Z: 17 7.237 1.668 0.558 0.543 0.750 0.625 CB 0.889 17 residues pruned to eliminate duplicates Z: 17 7.884 1.661 0.563 0.566 0.875 0.562 CB 0.814 17 residues pruned to eliminate duplicates Z: 10 7.641 1.691 0.489 0.730 0.889 0.556 CB 0.925 10 residues pruned to eliminate duplicates Z: 11 8.465 1.766 0.604 0.779 0.700 0.500 CB 1.055 11 residues pruned to eliminate duplicates Z: 13 10.676 1.699 0.582 0.799 0.833 0.667 CB 1.059 13 residues pruned to eliminate duplicates Z: 16 5.865 1.740 0.296 0.351 0.800 0.400 CB 0.986 16 residues pruned to eliminate duplicates 6 1.419 1.588 -0.051 0.157 0.600 0.200 CB 1.069 ? Z: 7 3.545 1.433 0.112 0.471 1.000 0.667 O 0.935 8 residues pruned to eliminate duplicates Z: 6 6.578 1.605 0.703 0.377 1.000 0.400 CB 1.228 6 residues pruned to eliminate duplicates Z: 9 9.163 1.849 0.688 0.485 0.750 0.500 CB 1.405 9 residues pruned to eliminate duplicates Z: 9 7.006 1.841 0.514 0.516 0.750 0.625 CB 1.166 9 residues pruned to eliminate duplicates Z: 9 9.284 1.888 0.632 0.589 0.750 0.625 CB 1.304 9 residues pruned to eliminate duplicates Z: 9 6.504 1.882 0.425 0.379 0.750 0.500 CB 1.302 9 residues pruned to eliminate duplicates Z: 10 6.464 1.893 0.496 0.310 0.778 0.333 CB 1.208 10 residues pruned to eliminate duplicates Z: 9 9.672 1.836 0.330 0.623 1.000 0.625 CB 1.247 9 residues pruned to eliminate duplicates Z: 6 2.927 1.677 0.580 0.356 0.600 0.400 CB 0.962 6 residues pruned to eliminate duplicates Z: 11 2.567 1.449 0.395 0.208 0.700 0.400 CB 0.810 11 residues pruned to eliminate duplicates Z: 18 12.687 1.839 0.646 0.477 0.882 0.647 CB 1.180 18 residues pruned to eliminate duplicates Z: 24 13.891 1.731 0.644 0.516 0.870 0.565 CB 1.152 37 residues pruned to eliminate duplicates Z: 13 16.392 1.876 0.906 0.736 0.917 0.667 CB 1.169 13 residues pruned to eliminate duplicates Z: 12 17.754 1.962 0.755 0.760 0.909 0.818 CB 1.357 13 residues pruned to eliminate duplicates 6 1.689 1.530 -0.149 0.468 0.600 0.200 N 0.998 ? Z: 6 2.713 1.610 0.022 0.546 0.600 0.400 CB 1.175 6 residues pruned to eliminate duplicates Z: 15 16.308 1.894 0.586 0.667 0.929 0.786 CB 1.339 15 residues pruned to eliminate duplicates Z: 15 16.208 1.893 0.592 0.626 0.929 0.786 CB 1.375 15 residues pruned to eliminate duplicates Z: 22 13.156 1.814 0.464 0.578 0.857 0.524 CB 1.170 22 residues pruned to eliminate duplicates Z: 23 7.974 1.652 0.463 0.423 0.682 0.500 CB 1.117 23 residues pruned to eliminate duplicates Z: 25 16.043 1.826 0.736 0.699 0.792 0.667 CB 1.089 25 residues pruned to eliminate duplicates Z: 17 6.948 1.514 0.367 0.589 0.812 0.375 CB 0.949 17 residues pruned to eliminate duplicates Z: 28 14.719 1.737 0.618 0.567 0.815 0.593 CB 1.159 28 residues pruned to eliminate duplicates Z: 26 16.670 1.752 0.595 0.638 0.960 0.720 CB 1.093 26 residues pruned to eliminate duplicates Z: 14 8.185 1.700 0.364 0.874 0.846 0.769 CB 0.842 14 residues pruned to eliminate duplicates Z: 11 9.082 1.755 0.553 0.843 0.900 0.800 CB 0.871 11 residues pruned to eliminate duplicates Z: 29 18.263 1.774 0.680 0.693 0.857 0.679 CB 1.132 30 residues pruned to eliminate duplicates Z: 18 11.382 1.694 0.635 0.773 0.882 0.588 CB 0.887 18 residues pruned to eliminate duplicates Z: 13 12.138 1.763 0.864 0.830 0.917 0.500 CB 0.875 13 residues pruned to eliminate duplicates Z: 8 6.023 1.647 0.594 0.646 0.714 0.429 CB 1.059 8 residues pruned to eliminate duplicates Z: 30 19.773 1.779 0.745 0.619 0.931 0.621 CB 1.135 31 residues pruned to eliminate duplicates Z: 16 11.522 1.645 0.612 0.871 1.000 0.600 CB 0.818 15 residues pruned to eliminate duplicates Z: 22 11.649 1.624 0.619 0.764 0.810 0.619 CB 0.945 22 residues pruned to eliminate duplicates Z: 8 7.695 1.571 0.700 0.823 0.714 0.714 CB 1.152 8 residues pruned to eliminate duplicates Z: 8 7.595 1.518 0.309 0.824 1.000 0.571 O 1.091 8 residues pruned to eliminate duplicates Z: 7 5.740 1.597 0.386 0.533 0.833 0.500 CB 1.231 7 residues pruned to eliminate duplicates Z: 7 6.082 1.513 0.344 0.684 0.833 0.500 N 1.237 7 residues pruned to eliminate duplicates Z: 7 9.053 1.486 0.502 0.860 1.000 0.500 CB 1.218 7 residues pruned to eliminate duplicates Z: 6 2.480 1.451 0.057 0.295 0.800 0.600 CB 1.138 Z: 13 14.918 1.642 0.591 0.891 1.000 0.667 CB 1.186 13 residues pruned to eliminate duplicates Z: 25 16.150 1.666 0.603 0.596 0.958 0.708 CB 1.176 22 residues pruned to eliminate duplicates Z: 12 16.383 1.637 0.641 0.907 1.000 0.818 CB 1.307 12 residues pruned to eliminate duplicates Z: 10 14.873 1.679 0.621 0.897 1.000 0.889 CB 1.303 10 residues pruned to eliminate duplicates Z: 24 15.102 1.711 0.568 0.585 0.957 0.652 CB 1.131 24 residues pruned to eliminate duplicates Z: 23 13.584 1.657 0.539 0.593 0.909 0.636 CB 1.142 23 residues pruned to eliminate duplicates Z: 12 12.579 1.576 0.729 0.642 0.909 0.545 CB 1.340 12 residues pruned to eliminate duplicates Z: 12 10.761 1.626 0.872 0.572 0.727 0.545 CB 1.368 12 residues pruned to eliminate duplicates Z: 25 15.622 1.767 0.568 0.616 0.958 0.708 CB 1.076 24 residues pruned to eliminate duplicates Z: 11 15.504 1.667 0.788 0.856 1.000 0.800 CB 1.213 11 residues pruned to eliminate duplicates Z: 12 14.004 1.635 0.632 0.799 1.000 0.727 CB 1.218 12 residues pruned to eliminate duplicates Z: 19 11.649 1.706 0.560 0.575 0.889 0.667 CB 1.080 19 residues pruned to eliminate duplicates Z: 8 8.012 1.718 0.616 0.687 0.714 0.571 N 1.286 8 residues pruned to eliminate duplicates Z: 17 8.776 1.728 0.408 0.472 0.812 0.625 CB 1.142 17 residues pruned to eliminate duplicates Z: 21 9.606 1.669 0.348 0.554 0.850 0.700 CB 1.065 21 residues pruned to eliminate duplicates Z: 7 4.969 1.734 0.660 0.733 0.833 0.833 CB 0.686 7 residues pruned to eliminate duplicates Z: 11 6.722 1.535 0.237 0.738 1.000 0.700 CB 0.904 11 residues pruned to eliminate duplicates Z: 18 9.293 1.634 0.379 0.466 0.941 0.529 CB 1.100 18 residues pruned to eliminate duplicates Z: 10 10.039 1.726 0.743 0.677 0.889 0.778 CB 1.063 10 residues pruned to eliminate duplicates Z: 11 11.055 1.684 0.689 0.560 0.900 0.500 CB 1.288 11 residues pruned to eliminate duplicates Z: 31 15.267 1.689 0.533 0.586 0.933 0.567 CB 1.062 38 residues pruned to eliminate duplicates Z: 6 2.868 1.114 0.197 0.592 1.000 0.600 C 0.881 6 residues pruned to eliminate duplicates Z: 10 4.873 1.795 0.598 0.213 0.778 0.333 CB 1.021 10 residues pruned to eliminate duplicates Z: 11 4.058 1.728 0.408 0.114 0.700 0.300 CB 1.229 12 residues pruned to eliminate duplicates Z: 6 2.485 1.539 0.500 0.213 1.000 0.400 N 0.675 6 residues pruned to eliminate duplicates Z: 9 3.226 1.614 0.207 0.128 0.875 0.500 N 1.066 9 residues pruned to eliminate duplicates Z: 14 4.424 1.774 0.418 0.211 0.769 0.538 CB 0.892 17 residues pruned to eliminate duplicates Z: 6 3.340 1.588 0.558 0.398 0.800 0.400 CB 0.840 6 residues pruned to eliminate duplicates Z: 10 8.654 1.842 0.734 0.631 0.889 0.556 CB 0.899 10 residues pruned to eliminate duplicates Z: 19 10.632 1.655 0.655 0.429 0.944 0.222 CB 1.043 19 residues pruned to eliminate duplicates Z: 19 7.935 1.699 0.697 0.337 0.722 0.556 CB 1.073 19 residues pruned to eliminate duplicates Z: 13 5.624 1.706 0.614 0.497 0.750 0.583 CB 0.789 13 residues pruned to eliminate duplicates Z: 8 13.708 1.928 1.080 0.756 1.000 0.857 CB 1.029 8 residues pruned to eliminate duplicates Z: 18 9.493 1.679 0.546 0.421 0.824 0.412 CB 1.170 18 residues pruned to eliminate duplicates Z: 27 16.999 1.819 0.547 0.539 0.885 0.654 CB 1.288 27 residues pruned to eliminate duplicates Z: 10 14.408 1.800 0.882 0.735 0.889 0.778 CB 1.292 10 residues pruned to eliminate duplicates Z: 11 11.096 1.867 0.843 0.626 0.800 0.700 CB 1.132 11 residues pruned to eliminate duplicates Z: 32 19.646 1.762 0.597 0.530 0.935 0.645 CB 1.301 30 residues pruned to eliminate duplicates Z: 6 3.189 1.553 0.401 0.230 0.800 0.200 CB 1.122 6 residues pruned to eliminate duplicates Z: 30 19.838 1.792 0.676 0.528 0.897 0.621 CB 1.331 30 residues pruned to eliminate duplicates Z: 11 6.610 1.874 0.297 0.295 0.800 0.300 CB 1.353 11 residues pruned to eliminate duplicates Z: 12 7.844 1.785 0.571 0.423 0.909 0.636 CB 1.005 12 residues pruned to eliminate duplicates Z: 22 12.318 1.782 0.496 0.560 0.905 0.667 CB 1.052 22 residues pruned to eliminate duplicates Z: 8 2.973 1.375 0.505 0.342 0.857 0.429 CB 0.752 Z: 9 5.613 1.452 0.289 0.779 0.875 0.750 CB 0.947 17 residues pruned to eliminate duplicates Z: 10 3.372 1.509 0.536 0.402 0.889 0.556 CB 0.605 Z: 6 3.787 1.506 0.384 0.695 0.800 0.400 N 0.850 16 residues pruned to eliminate duplicates Z: 13 9.225 1.563 0.646 0.704 1.000 0.750 CB 0.859 13 residues pruned to eliminate duplicates Z: 11 10.506 1.525 0.751 0.844 0.900 0.800 CB 1.029 12 residues pruned to eliminate duplicates Z: 12 11.057 1.498 0.606 0.874 1.000 0.818 CB 1.008 12 residues pruned to eliminate duplicates Z: 11 11.185 1.582 0.756 0.821 0.900 0.800 CB 1.071 11 residues pruned to eliminate duplicates Z: 10 7.627 1.550 0.670 0.842 1.000 1.000 CB 0.732 10 residues pruned to eliminate duplicates Z: 12 9.217 1.594 0.623 0.708 1.000 0.636 CB 0.889 12 residues pruned to eliminate duplicates Z: 13 9.070 1.566 0.652 0.704 1.000 0.667 CB 0.841 13 residues pruned to eliminate duplicates Z: 11 9.604 1.547 0.717 0.848 0.900 0.800 CB 0.942 11 residues pruned to eliminate duplicates Z: 13 9.151 1.723 0.697 0.423 1.000 0.583 CB 0.979 19 residues pruned to eliminate duplicates Z: 6 2.505 1.443 0.544 0.323 0.600 0.200 CA 1.018 6 residues pruned to eliminate duplicates Z: 12 10.378 1.819 0.676 0.546 0.909 0.636 CB 1.079 12 residues pruned to eliminate duplicates Z: 9 4.438 1.122 0.879 0.632 1.000 0.750 CA 0.657 9 residues pruned to eliminate duplicates Z: 14 10.950 1.715 0.612 0.523 1.000 0.462 CB 1.074 12 residues pruned to eliminate duplicates Z: 6 2.699 1.344 0.078 0.410 0.800 0.200 CA 1.144 6 residues pruned to eliminate duplicates Z: 14 11.698 1.785 0.607 0.659 0.923 0.769 CB 1.057 16 residues pruned to eliminate duplicates Z: 6 2.069 1.530 0.049 0.261 0.800 0.400 CB 0.947 5 residues pruned to eliminate duplicates Z: 8 4.252 1.355 0.290 0.588 0.857 0.286 CB 0.986 8 residues pruned to eliminate duplicates Z: 6 2.640 1.259 0.405 0.417 0.800 0.000 O 0.910 6 residues pruned to eliminate duplicates Z: 6 3.378 1.452 0.302 0.364 0.800 0.600 N 1.156 6 residues pruned to eliminate duplicates Z: 6 2.982 1.518 0.425 0.212 0.800 0.600 N 1.082 6 residues pruned to eliminate duplicates Z: 7 4.936 1.493 0.282 0.432 1.000 0.500 N 1.129 7 residues pruned to eliminate duplicates 6 1.873 1.498 0.368 0.222 0.600 0.200 O 0.943 ? Z: 6 2.562 1.448 0.347 0.407 0.800 0.400 CB 0.809 6 residues pruned to eliminate duplicates Z: 17 8.853 1.779 0.333 0.517 0.875 0.500 CB 1.049 17 residues pruned to eliminate duplicates Z: 25 8.005 1.656 0.188 0.438 0.792 0.458 CB 1.118 33 residues pruned to eliminate duplicates Z: 11 10.009 1.954 0.435 0.618 0.900 0.800 CB 1.122 11 residues pruned to eliminate duplicates Z: 11 10.103 1.886 0.480 0.726 0.800 0.700 CB 1.167 11 residues pruned to eliminate duplicates Z: 14 8.407 1.779 0.271 0.574 0.846 0.538 CB 1.135 14 residues pruned to eliminate duplicates Z: 11 10.473 1.939 0.427 0.654 0.900 0.800 CB 1.152 11 residues pruned to eliminate duplicates Z: 17 9.144 1.716 0.360 0.553 0.875 0.625 CB 1.063 17 residues pruned to eliminate duplicates Z: 10 11.866 1.946 0.576 0.734 0.889 0.778 CB 1.176 11 residues pruned to eliminate duplicates Z: 6 3.400 1.441 0.975 0.263 0.600 0.200 CA 1.166 6 residues pruned to eliminate duplicates Z: 8 2.481 1.713 0.465 0.071 0.571 0.143 CB 1.144 6 residues pruned to eliminate duplicates Z: 6 5.179 1.574 0.684 0.467 0.800 0.400 O 1.130 7 residues pruned to eliminate duplicates Z: 6 3.689 1.351 0.829 0.432 0.800 0.400 CB 0.896 Z: 6 3.637 1.320 0.495 0.265 1.000 0.400 N 1.077 Z: 6 3.122 1.175 0.757 0.559 1.000 0.600 CA 0.639 6 residues pruned to eliminate duplicates Z: 14 11.081 1.642 0.736 0.429 0.923 0.846 CB 1.256 14 residues pruned to eliminate duplicates Z: 14 11.590 1.631 0.865 0.438 0.923 0.615 CB 1.221 14 residues pruned to eliminate duplicates Z: 13 13.017 1.642 0.774 0.481 1.000 0.833 CB 1.315 13 residues pruned to eliminate duplicates Z: 12 14.457 1.641 0.938 0.511 1.000 0.818 N 1.355 12 residues pruned to eliminate duplicates Z: 14 10.460 1.634 0.714 0.420 0.923 0.538 CB 1.220 14 residues pruned to eliminate duplicates Z: 14 11.809 1.595 0.883 0.507 0.846 0.692 CB 1.279 20 residues pruned to eliminate duplicates Z: 6 2.752 1.446 0.348 0.279 0.800 0.800 N 1.013 6 residues pruned to eliminate duplicates Z: 25 12.093 1.649 0.552 0.427 0.917 0.542 CB 1.135 28 residues pruned to eliminate duplicates 609 residues left after pruning, divided into chains as follows: A: 11 B: 7 C: 9 D: 8 E: 11 F: 10 G: 7 H: 7 I: 10 J: 10 K: 11 L: 9 M: 11 N: 8 O: 11 P: 20 Q: 15 R: 7 S: 8 T: 10 U: 51 V: 24 W: 19 X: 9 Y: 31 Z: 27 Z: 23 Z: 9 Z: 11 Z: 21 Z: 24 Z: 18 Z: 39 Z: 24 Z: 79 CC for partial structure against native data = 29.56 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.464, Connect. = 0.707 for dens.mod. cycle 1 = 0.300, Contrast = 0.532, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.608, Connect. = 0.757 for dens.mod. cycle 3 = 0.300, Contrast = 0.613, Connect. = 0.760 for dens.mod. cycle 4 = 0.300, Contrast = 0.618, Connect. = 0.763 for dens.mod. cycle 5 = 0.300, Contrast = 0.619, Connect. = 0.765 for dens.mod. cycle 6 = 0.300, Contrast = 0.621, Connect. = 0.766 for dens.mod. cycle 7 = 0.300, Contrast = 0.621, Connect. = 0.768 for dens.mod. cycle 8 = 0.300, Contrast = 0.621, Connect. = 0.769 for dens.mod. cycle 9 = 0.300, Contrast = 0.620, Connect. = 0.770 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2876 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 749 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 11.885 1.772 0.461 0.498 0.933 0.533 CB 1.272 B: 8 8.273 1.671 0.699 0.657 1.000 1.000 CB 0.953 C: 14 13.164 1.862 0.556 0.495 0.923 0.385 CB 1.372 D: 10 11.396 1.753 0.729 0.778 0.889 0.889 CB 1.103 E: 13 13.715 1.948 0.618 0.486 0.917 0.417 CB 1.390 14 residues pruned to eliminate duplicates F: 7 8.704 1.813 0.990 0.676 1.000 0.833 CB 0.838 8 residues pruned to eliminate duplicates G: 12 12.393 1.742 0.506 0.863 0.909 0.727 CB 1.149 H: 11 18.467 1.816 0.829 0.715 0.900 0.800 O 1.607 I: 21 6.988 1.720 0.400 0.382 0.700 0.400 CB 1.052 J: 14 8.436 1.783 0.347 0.383 0.846 0.385 CB 1.304 K: 13 8.220 1.795 0.188 0.510 0.833 0.583 CB 1.322 L: 6 3.648 1.667 0.115 0.466 0.800 0.600 CB 1.136 M: 8 4.597 1.420 0.746 0.476 0.714 0.571 N 1.005 N: 8 5.133 1.653 0.119 0.474 1.000 0.714 CB 1.077 O: 6 4.493 1.760 0.559 0.562 1.000 0.800 CB 0.690 P: 12 14.299 1.858 0.475 0.675 1.000 0.545 CB 1.340 15 residues pruned to eliminate duplicates Q: 6 3.646 1.887 0.235 0.382 0.600 0.400 CB 1.322 R: 12 9.063 1.791 0.155 0.770 1.000 0.818 CB 1.040 S: 7 16.085 1.838 0.915 0.645 1.000 0.500 O 1.630 T: 11 17.845 1.666 0.824 0.885 1.000 0.700 CB 1.341 U: 20 12.994 1.909 0.472 0.478 0.947 0.368 CB 1.145 V: 14 11.940 1.751 0.635 0.488 1.000 0.846 CB 1.171 11 residues pruned to eliminate duplicates W: 11 13.260 1.780 0.499 0.872 1.000 0.700 CB 1.146 X: 6 8.643 1.739 0.143 0.834 1.000 0.600 O 1.458 6 residues pruned to eliminate duplicates Y: 12 6.796 1.684 0.166 0.413 0.909 0.636 CB 1.258 Z: 12 15.661 1.794 0.525 0.741 0.909 0.636 N 1.530 Z: 20 14.439 1.754 0.672 0.586 0.842 0.632 CB 1.236 9 residues pruned to eliminate duplicates Z: 12 16.662 1.828 0.672 0.664 0.909 0.727 N 1.552 12 residues pruned to eliminate duplicates Z: 27 13.781 1.745 0.603 0.513 0.885 0.615 CB 1.078 19 residues pruned to eliminate duplicates Z: 16 9.612 1.602 0.657 0.390 0.867 0.467 CB 1.213 16 residues pruned to eliminate duplicates Z: 17 12.059 1.815 0.567 0.560 0.812 0.562 CB 1.230 15 residues pruned to eliminate duplicates Z: 8 15.587 1.750 1.370 0.620 1.000 0.714 CB 1.268 Z: 13 9.618 1.741 0.583 0.681 0.833 0.583 CB 1.023 13 residues pruned to eliminate duplicates Z: 7 16.321 1.830 0.820 0.880 1.000 1.000 CB 1.450 8 residues pruned to eliminate duplicates Z: 7 6.337 1.717 0.813 0.549 0.667 0.667 N 1.188 Z: 16 19.870 1.772 0.711 0.624 1.000 0.733 CB 1.505 Z: 11 13.470 1.828 0.401 0.651 1.000 0.800 CB 1.444 12 residues pruned to eliminate duplicates Z: 35 15.108 1.774 0.484 0.472 0.853 0.618 CB 1.187 Z: 12 3.469 1.691 0.534 0.262 0.636 0.455 CB 0.832 Z: 11 12.281 1.813 0.467 0.604 1.000 0.600 CB 1.323 11 residues pruned to eliminate duplicates Z: 7 5.311 1.854 0.338 0.564 1.000 0.833 CB 0.821 Z: 11 9.515 1.963 0.353 0.765 0.800 0.700 CB 1.120 6 residues pruned to eliminate duplicates Z: 6 8.017 1.573 0.719 0.863 1.000 1.000 CB 0.974 6 residues pruned to eliminate duplicates Z: 10 14.244 1.844 0.602 0.714 1.000 0.889 CB 1.324 11 residues pruned to eliminate duplicates Z: 6 5.843 1.800 0.590 0.563 0.800 0.800 CB 1.074 Z: 17 12.478 1.830 0.503 0.431 0.875 0.688 CB 1.393 28 residues pruned to eliminate duplicates Z: 10 8.995 1.752 0.766 0.583 0.778 0.667 CB 1.150 Z: 15 11.883 1.835 0.711 0.568 0.857 0.714 CB 1.104 14 residues pruned to eliminate duplicates Z: 9 9.090 1.600 0.379 0.900 1.000 0.875 CB 1.040 Z: 12 8.977 1.726 0.690 0.844 0.909 0.727 CB 0.759 12 residues pruned to eliminate duplicates Z: 14 15.064 1.687 0.602 0.856 1.000 0.846 CB 1.140 Z: 11 11.254 1.716 0.760 0.567 0.800 0.600 N 1.380 11 residues pruned to eliminate duplicates Z: 12 7.586 1.745 0.693 0.359 0.727 0.455 CB 1.238 7 residues pruned to eliminate duplicates Z: 7 4.702 1.682 0.278 0.821 1.000 1.000 CB 0.676 Z: 13 12.939 1.780 0.740 0.557 0.833 0.583 N 1.369 Z: 14 15.507 1.713 0.806 0.558 0.923 0.462 CB 1.424 21 residues pruned to eliminate duplicates Z: 12 8.872 1.497 0.440 0.783 0.909 0.545 N 1.063 12 residues pruned to eliminate duplicates Z: 18 7.722 1.711 0.467 0.337 0.882 0.588 CB 1.010 15 residues pruned to eliminate duplicates Z: 10 6.134 1.606 0.418 0.569 0.889 0.556 N 0.945 Z: 9 9.484 1.740 0.472 0.606 0.875 0.875 CB 1.352 Z: 10 11.702 1.795 0.699 0.875 1.000 0.778 CB 0.930 Z: 9 10.358 1.814 0.560 0.820 0.875 0.500 CB 1.120 9 residues pruned to eliminate duplicates Z: 16 8.820 1.718 0.587 0.536 0.800 0.467 CB 1.007 Z: 14 15.199 1.708 0.734 0.866 1.000 0.846 CB 1.041 12 residues pruned to eliminate duplicates Z: 11 5.760 1.647 0.432 0.389 0.700 0.600 CB 1.241 Z: 14 9.004 1.759 0.449 0.317 0.923 0.615 CB 1.299 14 residues pruned to eliminate duplicates Z: 14 20.922 1.768 0.754 0.755 0.923 0.769 CB 1.616 16 residues pruned to eliminate duplicates Z: 9 6.653 1.813 0.421 0.439 0.750 0.625 CB 1.297 Z: 7 3.427 1.784 0.498 0.279 0.500 0.500 CB 1.344 7 residues pruned to eliminate duplicates Z: 17 19.020 1.734 0.617 0.679 0.938 0.812 CB 1.535 17 residues pruned to eliminate duplicates Z: 14 6.079 1.613 0.574 0.433 0.692 0.615 CB 1.029 14 residues pruned to eliminate duplicates Z: 10 10.732 1.639 0.445 0.847 0.889 0.556 CB 1.261 10 residues pruned to eliminate duplicates Z: 9 4.831 1.615 0.075 0.651 0.750 0.625 CB 1.139 Z: 13 7.793 1.774 0.513 0.437 0.750 0.583 CB 1.193 12 residues pruned to eliminate duplicates Z: 9 3.851 1.722 0.006 0.271 0.750 0.625 CB 1.360 Z: 14 14.179 1.705 0.466 0.893 0.923 0.846 CB 1.223 7 residues pruned to eliminate duplicates Z: 7 8.090 1.452 0.752 0.848 1.000 0.667 O 0.963 Z: 20 8.064 1.685 0.332 0.450 0.789 0.421 CB 1.099 20 residues pruned to eliminate duplicates Z: 18 9.566 1.826 0.249 0.487 0.941 0.647 CB 1.095 18 residues pruned to eliminate duplicates Z: 12 8.520 1.713 0.525 0.472 0.909 0.727 N 1.113 5 residues pruned to eliminate duplicates Z: 14 8.896 1.925 0.563 0.554 0.769 0.692 CB 1.011 Z: 12 12.153 1.914 0.874 0.627 0.818 0.727 CB 1.108 12 residues pruned to eliminate duplicates Z: 7 3.917 1.698 0.064 0.427 0.833 0.333 CB 1.146 Z: 11 11.052 2.008 0.588 0.579 0.800 0.600 CB 1.270 13 residues pruned to eliminate duplicates Z: 8 9.414 2.039 0.252 0.854 1.000 0.857 CB 1.030 8 residues pruned to eliminate duplicates Z: 7 4.331 1.750 0.214 0.675 1.000 0.833 CB 0.708 Z: 10 4.396 1.556 0.646 0.362 0.556 0.333 CB 1.195 Z: 10 7.244 1.820 0.580 0.861 0.889 0.556 CB 0.694 10 residues pruned to eliminate duplicates Z: 12 13.820 1.723 0.510 0.688 1.000 0.727 CB 1.348 12 residues pruned to eliminate duplicates Z: 9 11.170 1.718 0.226 0.885 1.000 1.000 N 1.354 9 residues pruned to eliminate duplicates Z: 10 9.824 1.705 0.728 0.522 0.889 0.556 CB 1.223 6 residues pruned to eliminate duplicates Z: 15 14.625 1.867 0.760 0.569 0.929 0.643 CB 1.198 15 residues pruned to eliminate duplicates Z: 6 3.100 1.645 0.462 0.840 1.000 0.600 CB 0.430 Z: 16 7.809 1.749 0.485 0.399 0.733 0.600 CB 1.177 16 residues pruned to eliminate duplicates Z: 7 2.842 1.627 -0.145 0.552 0.833 0.667 CB 0.952 Z: 10 2.991 1.438 0.252 0.373 0.889 0.444 CB 0.713 Z: 13 20.373 1.774 0.631 0.784 1.000 0.917 O 1.584 13 residues pruned to eliminate duplicates Z: 9 11.890 1.917 0.534 0.856 1.000 0.750 CB 1.054 9 residues pruned to eliminate duplicates Z: 9 5.258 1.474 0.553 0.504 0.750 0.625 CB 1.079 9 residues pruned to eliminate duplicates Z: 21 9.789 1.627 0.440 0.814 0.900 0.700 CB 0.790 13 residues pruned to eliminate duplicates Z: 10 5.663 1.858 0.177 0.418 0.778 0.556 CB 1.209 10 residues pruned to eliminate duplicates Z: 25 13.211 1.792 0.641 0.414 0.875 0.583 CB 1.147 36 residues pruned to eliminate duplicates Z: 9 10.257 1.500 0.422 0.897 1.000 1.000 CA 1.217 5 residues pruned to eliminate duplicates Z: 7 3.724 1.746 -0.021 0.445 0.833 0.667 CB 1.129 7 residues pruned to eliminate duplicates Z: 15 12.990 1.704 0.738 0.811 1.000 0.714 CB 0.894 13 residues pruned to eliminate duplicates Z: 13 12.423 1.692 0.464 0.826 1.000 0.833 CB 1.092 14 residues pruned to eliminate duplicates Z: 10 11.682 1.762 0.723 0.642 0.889 0.778 CB 1.264 Z: 6 6.041 1.398 0.398 0.665 1.000 0.600 C 1.187 Z: 10 8.538 1.776 0.603 0.711 0.778 0.444 CB 1.062 6 1.929 1.365 0.313 0.454 0.800 0.400 N 0.631 ? Z: 13 5.653 1.587 0.520 0.452 0.750 0.667 CB 0.947 7 residues pruned to eliminate duplicates Z: 15 13.929 1.842 0.779 0.472 0.929 0.571 CB 1.259 Z: 7 2.896 1.688 0.792 0.880 1.000 1.000 CB 0.283 Z: 11 10.688 1.557 0.681 0.677 0.900 0.800 N 1.219 9 residues pruned to eliminate duplicates Z: 11 11.000 1.639 0.505 0.881 0.900 0.900 N 1.134 11 residues pruned to eliminate duplicates Z: 10 10.608 1.809 0.381 0.880 1.000 0.778 CB 1.025 10 residues pruned to eliminate duplicates 6 1.415 1.439 0.316 0.791 1.000 0.800 CB 0.259 ? Z: 16 7.478 1.797 0.474 0.402 0.800 0.533 CB 1.010 17 residues pruned to eliminate duplicates Z: 8 2.704 1.648 0.483 0.176 0.571 0.571 CB 1.082 Z: 15 10.519 1.789 0.471 0.525 0.929 0.714 CB 1.123 15 residues pruned to eliminate duplicates Z: 18 22.121 1.717 0.733 0.690 1.000 0.765 CB 1.515 14 residues pruned to eliminate duplicates Z: 18 12.945 1.656 0.976 0.846 0.941 0.647 CB 0.758 16 residues pruned to eliminate duplicates Z: 7 8.300 1.717 0.178 0.833 1.000 0.667 CB 1.257 8 residues pruned to eliminate duplicates Z: 24 13.891 1.845 0.491 0.444 0.913 0.565 CB 1.221 14 residues pruned to eliminate duplicates Z: 9 13.744 1.727 0.447 0.876 1.000 1.000 CB 1.412 9 residues pruned to eliminate duplicates Z: 9 11.052 1.824 0.591 0.845 0.750 0.625 CB 1.334 9 residues pruned to eliminate duplicates Z: 7 6.691 1.823 0.579 0.679 0.833 0.833 CB 0.966 7 residues pruned to eliminate duplicates Z: 10 13.370 1.714 0.615 0.908 1.000 0.889 CB 1.143 Z: 14 9.769 1.628 0.619 0.813 0.846 0.615 CB 0.925 14 residues pruned to eliminate duplicates Z: 19 16.058 1.825 0.608 0.567 0.944 0.556 CB 1.279 19 residues pruned to eliminate duplicates Z: 12 12.786 1.792 0.289 0.637 1.000 0.636 N 1.468 12 residues pruned to eliminate duplicates Z: 6 2.200 1.414 0.329 0.397 0.600 0.400 O 0.973 Z: 16 11.215 1.601 0.520 0.835 1.000 0.533 CB 0.892 11 residues pruned to eliminate duplicates Z: 7 3.640 1.419 0.637 0.259 0.667 0.333 O 1.265 Z: 12 15.562 1.675 0.834 0.809 1.000 0.727 CB 1.166 12 residues pruned to eliminate duplicates Z: 7 5.100 1.615 0.174 0.704 1.000 0.500 CB 0.913 7 residues pruned to eliminate duplicates Z: 7 5.152 1.694 0.243 0.612 1.000 0.500 CB 0.898 Z: 14 8.417 1.590 0.542 0.651 0.923 0.692 CB 0.896 14 residues pruned to eliminate duplicates Z: 11 5.949 1.627 0.326 0.507 0.900 0.500 CB 0.962 Z: 10 6.045 1.461 0.093 0.781 0.889 0.556 CB 1.108 8 residues pruned to eliminate duplicates Z: 14 5.139 1.648 0.291 0.414 0.692 0.231 CB 1.058 Z: 6 5.169 1.792 0.197 0.581 0.800 0.600 CB 1.247 6 residues pruned to eliminate duplicates Z: 7 2.301 1.404 0.366 0.330 0.500 0.333 N 1.179 Z: 8 5.650 1.627 0.297 0.413 1.000 0.143 N 1.108 Z: 14 23.747 1.785 0.819 0.772 1.000 0.846 CB 1.593 18 residues pruned to eliminate duplicates Z: 11 15.985 1.857 0.775 0.724 1.000 0.800 CB 1.253 11 residues pruned to eliminate duplicates Z: 7 8.253 1.540 0.868 0.841 1.000 0.667 CB 0.873 5 residues pruned to eliminate duplicates Z: 12 11.980 1.782 0.565 0.550 0.909 0.727 CB 1.356 11 residues pruned to eliminate duplicates Z: 7 7.104 1.665 0.462 0.644 1.000 0.500 CB 1.042 7 residues pruned to eliminate duplicates Z: 7 4.506 1.862 -0.259 0.736 1.000 0.667 CB 1.079 Z: 16 12.426 1.623 0.788 0.518 0.867 0.667 CB 1.254 23 residues pruned to eliminate duplicates Z: 7 4.824 1.482 0.829 0.736 0.833 0.667 CB 0.706 Z: 10 6.842 1.655 0.315 0.898 1.000 0.778 CB 0.750 Z: 10 7.982 1.882 0.282 0.630 0.889 0.778 CB 1.098 Z: 6 2.186 1.460 0.630 0.471 0.800 0.400 CB 0.529 Z: 9 3.076 1.688 0.401 0.369 0.500 0.375 CB 1.058 9 residues pruned to eliminate duplicates Z: 12 9.679 1.630 0.435 0.864 1.000 0.818 CB 0.914 12 residues pruned to eliminate duplicates Z: 11 5.763 1.449 0.282 0.591 0.900 0.600 CB 0.999 8 residues pruned to eliminate duplicates Z: 8 5.506 1.687 0.304 0.305 0.857 0.714 O 1.370 Z: 7 3.472 1.012 0.749 0.691 1.000 0.500 N 0.673 Z: 13 7.269 1.671 0.503 0.456 0.750 0.583 CB 1.165 8 residues pruned to eliminate duplicates Z: 9 4.741 1.665 0.245 0.697 0.750 0.750 CB 0.901 Z: 9 4.379 1.611 0.515 0.858 1.000 0.875 CB 0.467 Z: 9 6.378 1.706 0.894 0.593 0.875 0.625 CB 0.730 Z: 10 9.755 1.690 0.807 0.648 0.778 0.556 CB 1.193 12 residues pruned to eliminate duplicates Z: 7 2.057 1.588 0.023 0.121 0.667 0.333 N 1.250 Z: 11 12.363 1.786 0.631 0.686 0.800 0.600 CB 1.414 11 residues pruned to eliminate duplicates Z: 11 13.388 1.830 0.581 0.873 1.000 0.900 CB 1.065 11 residues pruned to eliminate duplicates Z: 14 4.574 1.810 0.334 0.331 0.692 0.385 CB 0.913 14 residues pruned to eliminate duplicates Z: 7 4.517 1.639 0.167 0.748 0.833 0.833 CB 0.927 Z: 12 18.581 1.977 0.613 0.685 1.000 0.636 CB 1.482 13 residues pruned to eliminate duplicates Z: 11 9.578 1.485 0.952 0.830 0.900 0.700 CB 0.873 9 residues pruned to eliminate duplicates Z: 10 8.122 1.655 0.642 0.495 0.889 0.778 CB 1.127 10 residues pruned to eliminate duplicates Z: 15 6.697 1.675 0.483 0.749 0.857 0.571 CB 0.673 15 residues pruned to eliminate duplicates Z: 8 6.133 1.651 0.418 0.814 1.000 0.714 CB 0.754 Z: 12 11.777 1.678 0.549 0.547 0.909 0.545 O 1.435 9 residues pruned to eliminate duplicates Z: 7 2.639 1.499 0.165 0.327 0.667 0.667 CB 1.119 Z: 7 6.963 1.633 0.445 0.552 1.000 0.667 CB 1.145 Z: 11 9.391 1.720 0.481 0.622 0.900 0.700 CB 1.154 10 residues pruned to eliminate duplicates Z: 20 17.810 1.685 0.663 0.865 0.947 0.579 CB 1.127 19 residues pruned to eliminate duplicates Z: 8 8.298 1.856 0.543 0.890 1.000 0.857 CB 0.788 6 residues pruned to eliminate duplicates Z: 8 4.352 1.664 0.262 0.330 0.857 0.571 N 1.101 Z: 9 2.929 1.415 0.257 0.411 0.625 0.375 CB 1.023 Z: 14 5.644 1.753 0.496 0.195 0.769 0.385 CB 1.118 14 residues pruned to eliminate duplicates Z: 7 7.093 1.637 0.380 0.799 0.833 0.667 CB 1.184 7 residues pruned to eliminate duplicates Z: 12 11.702 1.760 0.546 0.669 0.909 0.909 N 1.220 10 residues pruned to eliminate duplicates Z: 9 2.555 1.279 0.425 0.719 0.625 0.625 O 0.651 Z: 12 9.753 1.574 0.973 0.828 0.909 0.636 CB 0.784 12 residues pruned to eliminate duplicates Z: 13 8.748 1.718 0.599 0.399 0.750 0.500 CB 1.363 13 residues pruned to eliminate duplicates Z: 23 12.024 1.876 0.418 0.500 0.864 0.500 CB 1.116 23 residues pruned to eliminate duplicates Z: 11 8.752 1.653 0.435 0.526 0.900 0.500 N 1.263 Z: 19 11.287 1.627 0.636 0.433 0.889 0.500 CB 1.206 11 residues pruned to eliminate duplicates Z: 16 13.174 1.778 0.751 0.520 0.933 0.733 CB 1.148 15 residues pruned to eliminate duplicates Z: 11 10.258 1.663 0.510 0.660 0.800 0.800 CB 1.392 11 residues pruned to eliminate duplicates Z: 9 8.439 1.684 0.520 0.447 0.875 0.500 N 1.406 7 residues pruned to eliminate duplicates Z: 11 10.303 1.667 0.828 0.703 0.800 0.500 CB 1.111 11 residues pruned to eliminate duplicates Z: 13 10.946 1.553 0.324 0.810 0.917 0.833 CB 1.279 12 residues pruned to eliminate duplicates Z: 9 2.752 1.256 0.605 0.510 0.750 0.750 CB 0.637 Z: 6 2.424 1.492 0.516 0.435 0.600 0.400 CB 0.854 6 residues pruned to eliminate duplicates Z: 22 8.187 1.605 0.391 0.354 0.714 0.333 CB 1.312 22 residues pruned to eliminate duplicates Z: 15 5.082 1.457 0.669 0.239 0.714 0.143 CB 1.058 Z: 10 7.617 1.589 0.432 0.858 1.000 1.000 CB 0.821 9 residues pruned to eliminate duplicates Z: 12 9.048 1.740 0.595 0.363 0.818 0.455 N 1.391 12 residues pruned to eliminate duplicates Z: 8 2.575 1.532 0.493 0.319 0.714 0.429 CB 0.727 Z: 27 13.978 1.884 0.437 0.577 0.885 0.577 CB 1.063 28 residues pruned to eliminate duplicates Z: 7 4.383 1.365 0.203 0.468 1.000 0.333 O 1.126 Z: 14 10.149 1.677 0.585 0.860 0.923 0.692 CB 0.844 14 residues pruned to eliminate duplicates Z: 7 2.510 1.563 -0.012 0.586 0.667 0.333 CB 0.916 Z: 12 12.508 1.665 0.658 0.581 1.000 0.636 CB 1.263 7 residues pruned to eliminate duplicates Z: 13 11.081 1.689 0.678 0.610 0.917 0.667 CB 1.110 13 residues pruned to eliminate duplicates Z: 11 10.998 1.587 0.449 0.905 1.000 0.900 CB 1.076 11 residues pruned to eliminate duplicates Z: 8 4.646 1.358 0.554 0.338 0.857 0.429 N 1.159 Z: 11 4.940 1.407 0.790 0.658 0.800 0.700 CB 0.670 Z: 7 3.981 1.559 0.199 0.338 1.000 0.667 C 1.038 Z: 6 3.293 1.748 0.006 0.600 1.000 0.600 CB 0.762 6 residues pruned to eliminate duplicates Z: 10 15.036 1.773 0.907 0.685 0.889 0.667 CB 1.407 10 residues pruned to eliminate duplicates Z: 12 7.237 1.671 0.218 0.436 1.000 0.455 CB 1.146 12 residues pruned to eliminate duplicates Z: 7 2.475 1.303 1.013 0.284 0.667 0.167 CB 0.736 Z: 11 9.798 1.533 0.781 0.839 1.000 0.600 CB 0.848 11 residues pruned to eliminate duplicates Z: 13 14.575 1.806 0.631 0.728 0.917 0.750 CB 1.268 13 residues pruned to eliminate duplicates Z: 17 10.865 1.833 0.834 0.543 0.812 0.688 CB 0.953 21 residues pruned to eliminate duplicates Z: 9 5.467 1.716 0.622 0.530 0.750 0.625 CB 0.899 9 residues pruned to eliminate duplicates Z: 9 3.145 1.493 0.425 0.407 0.750 0.500 CB 0.768 Z: 12 5.191 1.531 0.406 0.377 0.818 0.455 CB 1.012 12 residues pruned to eliminate duplicates Z: 9 4.145 1.303 0.216 0.767 0.875 0.750 O 0.834 Z: 18 10.308 1.622 0.636 0.509 0.824 0.471 CB 1.134 11 residues pruned to eliminate duplicates Z: 16 5.252 1.588 0.501 0.435 0.600 0.467 CB 1.014 Z: 17 13.155 1.736 0.774 0.807 0.938 0.812 CB 0.872 18 residues pruned to eliminate duplicates Z: 6 4.838 1.462 0.642 0.761 0.800 0.600 CB 0.893 Z: 9 8.707 1.683 0.571 0.669 0.875 0.750 CB 1.138 9 residues pruned to eliminate duplicates Z: 7 4.072 1.499 0.098 0.814 1.000 0.833 CB 0.768 Z: 6 4.026 1.563 0.368 0.816 1.000 0.600 CB 0.640 Z: 14 5.620 1.745 0.306 0.386 0.692 0.462 CB 1.114 14 residues pruned to eliminate duplicates Z: 11 8.385 1.794 0.434 0.396 0.800 0.600 CB 1.437 Z: 6 3.191 1.364 0.906 0.294 0.800 0.400 CB 0.864 Z: 10 3.740 1.308 0.352 0.426 0.778 0.556 N 0.979 Z: 7 8.713 1.835 0.384 0.679 1.000 0.833 CB 1.187 7 residues pruned to eliminate duplicates Z: 18 14.818 1.628 0.569 0.766 0.941 0.588 CB 1.181 14 residues pruned to eliminate duplicates Z: 10 4.219 1.765 -0.024 0.358 0.778 0.444 N 1.224 10 residues pruned to eliminate duplicates Z: 6 6.936 1.808 0.145 0.623 1.000 0.600 N 1.334 5 residues pruned to eliminate duplicates Z: 10 12.166 1.744 0.490 0.765 1.000 0.778 CB 1.233 11 residues pruned to eliminate duplicates 7 1.765 1.653 0.404 0.223 0.667 0.333 CB 0.644 ? Z: 8 13.074 1.756 1.339 0.686 0.857 0.714 CB 1.183 8 residues pruned to eliminate duplicates Z: 10 6.973 1.607 0.663 0.606 0.889 0.556 CB 0.884 Z: 17 6.492 1.778 0.280 0.490 0.812 0.500 CB 0.887 17 residues pruned to eliminate duplicates Z: 9 8.398 1.501 0.542 0.902 1.000 1.000 N 0.915 9 residues pruned to eliminate duplicates Z: 6 2.749 1.421 0.133 0.636 0.800 0.800 CB 0.840 Z: 8 5.196 1.692 0.371 0.299 0.857 0.714 CB 1.236 Z: 12 17.670 1.805 0.598 0.836 1.000 0.909 CB 1.382 13 residues pruned to eliminate duplicates Z: 27 14.384 1.706 0.601 0.520 0.846 0.654 CB 1.196 27 residues pruned to eliminate duplicates Z: 12 18.264 1.862 0.752 0.683 0.909 0.818 CB 1.569 12 residues pruned to eliminate duplicates Z: 9 4.368 1.721 0.186 0.357 0.875 0.500 CB 1.008 5 residues pruned to eliminate duplicates Z: 9 6.892 1.604 0.101 0.762 1.000 0.750 CB 1.093 Z: 17 8.973 1.662 0.655 0.375 0.812 0.562 CB 1.148 17 residues pruned to eliminate duplicates Z: 9 4.884 1.602 0.534 0.534 0.750 0.625 CB 0.906 7 residues pruned to eliminate duplicates Z: 11 6.265 1.628 0.630 0.330 1.000 0.600 CB 0.899 9 residues pruned to eliminate duplicates Z: 6 3.605 1.567 -0.058 0.715 0.800 0.400 CB 1.124 6 0.916 1.079 0.376 0.355 0.600 0.400 C 0.538 ? Z: 6 4.012 1.505 0.389 0.297 1.000 0.600 N 1.077 Z: 16 14.959 1.654 0.616 0.629 0.867 0.733 O 1.477 16 residues pruned to eliminate duplicates Z: 9 2.944 1.513 0.275 0.215 0.750 0.250 CB 1.005 Z: 8 3.978 1.424 0.492 0.871 0.857 0.714 CB 0.602 8 residues pruned to eliminate duplicates Z: 8 2.958 1.295 0.574 0.508 0.714 0.286 CB 0.762 Z: 9 4.159 1.717 0.498 0.858 1.000 1.000 CB 0.421 Z: 20 13.242 1.657 0.431 0.522 0.895 0.684 CB 1.402 20 residues pruned to eliminate duplicates Z: 6 4.664 1.661 0.624 0.571 1.000 0.600 CB 0.722 Z: 8 4.900 1.549 0.286 0.598 0.857 0.857 CB 0.987 Z: 11 7.446 1.788 0.406 0.510 0.900 0.700 CB 1.030 11 residues pruned to eliminate duplicates Z: 10 6.331 1.409 0.702 0.739 0.778 0.556 CB 0.913 Z: 6 5.025 1.619 0.110 0.480 1.000 0.400 CB 1.276 Z: 7 2.641 1.318 0.264 0.824 1.000 0.833 CB 0.489 Z: 30 10.370 1.561 0.528 0.482 0.828 0.483 CB 0.994 30 residues pruned to eliminate duplicates Z: 10 14.055 1.698 0.725 0.678 1.000 0.667 CB 1.358 12 residues pruned to eliminate duplicates Z: 8 5.129 1.400 0.229 0.827 1.000 0.714 CB 0.849 Z: 14 11.017 1.725 0.444 0.533 0.923 0.615 CB 1.287 14 residues pruned to eliminate duplicates Z: 8 10.587 1.677 0.457 0.894 1.000 0.857 CB 1.175 8 residues pruned to eliminate duplicates Z: 10 6.257 1.622 0.847 0.343 0.889 0.333 CB 0.929 9 residues pruned to eliminate duplicates Z: 8 2.265 1.260 0.224 0.369 0.857 0.286 CB 0.745 Z: 6 3.965 1.777 0.039 0.617 1.000 0.800 CB 0.860 6 residues pruned to eliminate duplicates Z: 12 12.768 1.783 0.717 0.584 0.909 0.636 CB 1.275 12 residues pruned to eliminate duplicates Z: 8 3.689 1.420 0.103 0.696 0.857 0.571 CB 0.869 Z: 23 11.753 1.701 0.526 0.533 0.864 0.409 CB 1.082 23 residues pruned to eliminate duplicates Z: 29 11.385 1.654 0.514 0.496 0.893 0.500 CB 0.967 29 residues pruned to eliminate duplicates Z: 11 16.293 1.706 0.733 0.774 1.000 0.700 N 1.368 11 residues pruned to eliminate duplicates Z: 8 11.680 1.606 0.502 0.787 1.000 0.714 CA 1.422 7 residues pruned to eliminate duplicates 6 1.888 1.250 0.009 0.398 0.800 0.400 CB 0.932 ? Z: 13 13.428 1.565 0.714 0.554 1.000 0.417 N 1.371 13 residues pruned to eliminate duplicates Z: 11 4.929 1.556 0.826 0.314 0.600 0.200 N 1.123 Z: 11 10.743 1.879 0.240 0.550 1.000 0.500 CB 1.389 11 residues pruned to eliminate duplicates 7 1.369 1.292 0.108 0.466 0.667 0.333 CB 0.606 ? Z: 18 7.314 1.724 0.482 0.269 0.824 0.412 CB 1.097 22 residues pruned to eliminate duplicates Z: 6 4.772 1.573 0.158 0.628 1.000 0.800 CB 1.038 Z: 11 7.410 1.654 0.612 0.350 0.800 0.400 N 1.293 Z: 10 8.679 1.328 0.653 0.807 1.000 0.778 O 1.009 7 residues pruned to eliminate duplicates Z: 11 11.604 1.747 0.317 0.812 0.900 0.700 CB 1.351 11 residues pruned to eliminate duplicates Z: 12 6.538 1.761 0.224 0.238 0.818 0.455 N 1.516 12 residues pruned to eliminate duplicates Z: 11 4.885 1.385 0.134 0.696 0.900 0.800 CB 0.914 11 residues pruned to eliminate duplicates Z: 11 13.183 1.767 0.801 0.653 1.000 0.800 CB 1.136 11 residues pruned to eliminate duplicates Z: 14 4.927 1.589 0.400 0.222 0.692 0.385 CB 1.230 14 residues pruned to eliminate duplicates Z: 15 5.207 1.542 0.225 0.265 0.929 0.500 CB 1.037 15 residues pruned to eliminate duplicates Z: 6 2.343 1.387 0.696 0.279 0.600 0.400 N 0.954 Z: 8 6.849 1.653 0.317 0.484 1.000 0.429 N 1.208 Z: 10 12.782 1.868 0.633 0.621 1.000 0.778 CB 1.247 10 residues pruned to eliminate duplicates Z: 7 5.746 1.354 0.913 0.566 0.833 0.667 N 1.020 Z: 7 4.470 1.424 0.269 0.549 0.833 0.500 N 1.155 Z: 9 5.696 1.518 0.480 0.741 0.875 0.875 CB 0.825 6 1.856 1.479 0.393 0.504 0.800 0.400 CB 0.502 ? Z: 10 5.725 1.564 0.194 0.463 1.000 0.667 O 1.061 5 residues pruned to eliminate duplicates Z: 7 3.468 1.330 0.606 0.397 0.667 0.333 CB 1.109 Z: 10 2.106 1.542 0.920 0.181 0.556 0.333 CB 0.627 20 residues pruned to eliminate duplicates Z: 9 4.856 1.537 0.641 0.443 0.500 0.375 N 1.444 6 1.649 1.494 0.628 0.279 0.600 0.400 CB 0.649 ? Z: 7 3.133 1.537 0.242 0.401 0.833 0.667 N 0.893 Z: 6 3.640 1.569 0.086 0.314 1.000 0.600 CB 1.174 6 residues pruned to eliminate duplicates Z: 15 9.878 1.689 0.303 0.477 0.929 0.571 N 1.322 23 residues pruned to eliminate duplicates Z: 7 3.550 1.426 0.706 0.237 0.833 0.500 CB 0.970 Z: 12 5.001 1.534 0.541 0.367 0.636 0.455 CB 1.157 5 residues pruned to eliminate duplicates Z: 12 15.491 1.879 0.666 0.617 0.909 0.545 CB 1.469 12 residues pruned to eliminate duplicates Z: 7 2.943 1.454 0.584 0.378 0.667 0.333 CB 0.891 Z: 6 4.032 1.504 0.364 0.278 1.000 0.400 O 1.129 6 residues pruned to eliminate duplicates Z: 8 7.000 1.627 0.157 0.819 1.000 0.857 CB 1.066 Z: 11 10.382 1.598 0.600 0.860 1.000 0.800 CB 0.944 7 residues pruned to eliminate duplicates Z: 15 11.401 1.626 0.548 0.585 0.929 0.643 CB 1.202 15 residues pruned to eliminate duplicates Z: 7 4.337 1.600 0.761 0.897 1.000 1.000 CB 0.450 7 residues pruned to eliminate duplicates Z: 7 2.726 1.448 0.413 0.262 0.833 0.667 CB 0.857 Z: 20 12.561 1.679 0.619 0.757 0.895 0.684 CB 0.942 20 residues pruned to eliminate duplicates Z: 7 4.151 1.690 0.472 0.532 0.667 0.667 CB 0.990 Z: 12 5.991 1.679 0.710 0.639 0.909 0.273 CB 0.608 12 residues pruned to eliminate duplicates Z: 27 7.916 1.469 0.448 0.411 0.808 0.423 CB 0.992 27 residues pruned to eliminate duplicates Z: 6 3.913 1.505 0.331 0.424 0.800 0.600 N 1.181 Z: 13 4.278 1.545 0.437 0.302 0.667 0.333 CB 1.041 11 residues pruned to eliminate duplicates Z: 10 6.026 1.706 0.576 0.631 0.778 0.667 CB 0.849 Z: 10 9.753 1.752 0.550 0.660 0.889 0.556 CB 1.161 10 residues pruned to eliminate duplicates Z: 13 3.074 1.497 0.402 0.289 0.583 0.333 CB 0.918 13 residues pruned to eliminate duplicates Z: 9 7.672 1.708 0.401 0.465 0.875 0.375 CB 1.342 8 residues pruned to eliminate duplicates Z: 8 4.043 1.235 0.126 0.825 0.857 0.714 CB 0.967 Z: 8 2.871 1.278 0.282 0.596 0.714 0.714 CB 0.847 Z: 6 5.584 1.386 0.419 0.438 1.000 0.600 O 1.355 Z: 6 2.918 1.421 0.319 0.262 0.800 0.800 CB 1.141 Z: 10 10.338 1.671 0.354 0.749 1.000 0.889 CB 1.220 10 residues pruned to eliminate duplicates Z: 8 9.348 1.642 0.335 0.850 1.000 0.714 O 1.194 8 residues pruned to eliminate duplicates Z: 6 2.710 1.172 0.503 0.413 0.800 0.600 N 0.941 Z: 6 3.602 1.287 0.324 0.709 1.000 0.600 CB 0.782 Z: 10 6.290 1.624 0.318 0.550 0.889 0.556 N 1.050 7 1.785 1.126 0.793 0.290 0.667 0.500 CB 0.685 ? Z: 16 5.584 1.702 0.337 0.414 0.733 0.400 CB 0.946 16 residues pruned to eliminate duplicates Z: 8 5.002 1.443 0.559 0.434 0.857 0.714 CB 1.049 Z: 7 8.969 1.544 0.704 0.851 1.000 1.000 CB 1.030 Z: 8 5.810 1.581 0.367 0.766 0.857 0.429 CB 0.936 8 residues pruned to eliminate duplicates Z: 8 8.606 1.506 0.490 0.548 1.000 0.571 N 1.384 20 residues pruned to eliminate duplicates Z: 6 4.804 1.536 0.457 0.711 1.000 1.000 CB 0.793 Z: 12 5.444 1.752 0.349 0.571 0.909 0.545 CB 0.714 Z: 8 2.807 1.704 0.240 0.808 0.857 0.857 CB 0.448 Z: 12 5.994 1.658 0.358 0.363 0.727 0.455 CB 1.278 12 residues pruned to eliminate duplicates Z: 6 3.237 1.400 0.189 0.616 1.000 0.600 CB 0.779 Z: 7 4.967 1.340 0.398 0.724 1.000 0.833 CB 0.884 7 residues pruned to eliminate duplicates Z: 32 16.310 1.815 0.511 0.616 0.903 0.548 CB 1.059 32 residues pruned to eliminate duplicates Z: 25 7.385 1.470 0.571 0.333 0.750 0.542 CB 1.045 Z: 9 6.938 1.333 0.976 0.423 0.875 0.625 CB 1.153 Z: 10 3.829 1.452 0.395 0.166 0.778 0.556 N 1.216 Z: 9 5.108 1.490 0.155 0.895 1.000 0.750 CB 0.752 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.327 1.475 0.691 0.271 0.800 0.600 CB 0.967 6 residues pruned to eliminate duplicates Z: 11 10.961 1.832 0.565 0.536 0.800 0.800 CB 1.458 9 residues pruned to eliminate duplicates Z: 8 3.407 1.529 0.826 0.204 0.571 0.429 N 1.147 8 residues pruned to eliminate duplicates Z: 7 6.545 1.753 0.726 0.605 0.667 0.667 N 1.199 7 residues pruned to eliminate duplicates Z: 12 5.634 1.603 0.548 0.396 0.909 0.364 CB 0.841 12 residues pruned to eliminate duplicates Z: 13 6.327 1.597 0.463 0.422 0.833 0.583 CB 1.018 9 residues pruned to eliminate duplicates Z: 6 2.269 1.544 0.598 0.303 0.800 0.400 CB 0.640 Z: 6 3.890 1.565 0.261 0.306 1.000 0.400 CB 1.094 Z: 12 3.818 1.238 0.422 0.604 0.727 0.545 CB 0.814 Z: 10 7.361 1.446 0.472 0.583 1.000 0.889 CB 1.064 12 residues pruned to eliminate duplicates Z: 6 4.122 1.306 0.601 0.826 1.000 0.600 CB 0.665 6 residues pruned to eliminate duplicates Z: 10 4.718 1.352 0.423 0.481 0.778 0.444 CB 1.072 10 residues pruned to eliminate duplicates Z: 7 5.603 1.452 0.307 0.684 1.000 0.500 O 1.018 7 residues pruned to eliminate duplicates Z: 9 5.676 1.477 0.279 0.543 0.875 0.375 N 1.163 9 residues pruned to eliminate duplicates Z: 8 5.054 1.550 0.171 0.571 0.857 0.429 N 1.147 16 residues pruned to eliminate duplicates Z: 6 5.418 1.633 0.416 0.562 0.800 0.600 CB 1.233 6 residues pruned to eliminate duplicates Z: 18 11.351 1.585 0.554 0.500 0.882 0.412 N 1.267 12 residues pruned to eliminate duplicates Z: 6 4.480 1.494 0.356 0.394 1.000 0.400 N 1.106 6 residues pruned to eliminate duplicates Z: 11 14.497 1.737 0.859 0.630 0.900 0.800 N 1.397 13 residues pruned to eliminate duplicates Z: 6 7.647 1.516 0.823 0.478 1.000 0.600 CB 1.264 Z: 11 12.931 1.715 0.797 0.711 0.800 0.600 N 1.370 17 residues pruned to eliminate duplicates Z: 13 8.924 1.550 0.655 0.392 0.833 0.417 CB 1.352 13 residues pruned to eliminate duplicates Z: 13 15.073 1.606 0.837 0.632 1.000 0.750 N 1.303 13 residues pruned to eliminate duplicates Z: 10 11.760 1.643 0.831 0.563 0.889 0.667 N 1.379 8 residues pruned to eliminate duplicates Z: 6 5.383 1.498 0.401 0.457 1.000 1.000 CB 1.198 Z: 6 2.460 1.568 -0.219 0.463 0.800 0.000 CA 1.166 Z: 10 11.847 1.591 0.555 0.804 1.000 0.556 CB 1.223 10 residues pruned to eliminate duplicates Z: 23 11.660 1.677 0.526 0.511 0.773 0.545 CB 1.244 28 residues pruned to eliminate duplicates Z: 11 11.740 1.541 0.583 0.869 1.000 0.800 CB 1.112 11 residues pruned to eliminate duplicates Z: 24 15.357 1.708 0.565 0.573 0.913 0.609 CB 1.223 21 residues pruned to eliminate duplicates Z: 10 10.001 1.541 0.491 0.851 0.889 0.667 CB 1.208 10 residues pruned to eliminate duplicates Z: 15 7.443 1.491 0.417 0.551 0.857 0.214 CB 1.045 15 residues pruned to eliminate duplicates Z: 13 7.357 1.486 0.368 0.667 0.917 0.583 CB 0.976 13 residues pruned to eliminate duplicates Z: 15 6.209 1.436 0.309 0.699 0.857 0.714 CB 0.859 15 residues pruned to eliminate duplicates Z: 26 15.368 1.613 0.774 0.590 0.880 0.560 CB 1.119 24 residues pruned to eliminate duplicates Z: 6 3.634 1.359 0.426 0.458 1.000 0.600 O 0.875 Z: 6 6.543 1.417 1.179 0.371 1.000 0.800 C 1.087 Z: 6 5.112 1.221 0.932 0.481 1.000 0.600 N 0.988 Z: 6 3.232 1.468 0.199 0.434 0.800 0.600 O 1.099 6 residues pruned to eliminate duplicates Z: 13 14.810 1.874 0.576 0.630 0.917 0.667 CB 1.397 13 residues pruned to eliminate duplicates Z: 17 11.935 1.703 0.545 0.482 0.875 0.625 CB 1.319 15 residues pruned to eliminate duplicates Z: 6 3.256 1.418 0.526 0.305 0.800 0.600 N 1.045 6 residues pruned to eliminate duplicates Z: 14 15.864 1.837 0.882 0.548 0.923 0.538 CB 1.315 14 residues pruned to eliminate duplicates Z: 16 12.147 1.723 0.737 0.493 0.933 0.533 CB 1.131 19 residues pruned to eliminate duplicates Z: 6 4.450 1.473 0.995 0.373 0.800 0.200 CB 0.970 6 residues pruned to eliminate duplicates Z: 12 12.316 1.732 0.579 0.631 0.909 0.727 CB 1.321 16 residues pruned to eliminate duplicates Z: 6 4.552 1.385 0.601 0.428 1.000 0.400 N 0.989 6 residues pruned to eliminate duplicates Z: 10 9.687 1.769 0.596 0.619 0.778 0.778 N 1.315 10 residues pruned to eliminate duplicates Z: 10 12.969 1.773 0.616 0.710 0.889 0.778 CB 1.403 10 residues pruned to eliminate duplicates Z: 7 3.219 1.358 0.682 0.294 0.667 0.500 N 1.086 7 residues pruned to eliminate duplicates Z: 9 11.085 1.749 0.609 0.728 0.875 0.750 CB 1.296 9 residues pruned to eliminate duplicates Z: 7 2.932 1.713 -0.088 0.365 0.833 0.333 CB 1.063 5 residues pruned to eliminate duplicates Z: 7 4.442 1.280 0.846 0.435 1.000 0.500 O 0.821 7 residues pruned to eliminate duplicates 6 1.404 1.124 -0.152 0.409 0.800 0.600 CB 0.906 ? Z: 13 9.911 1.764 0.520 0.688 0.833 0.583 CB 1.078 13 residues pruned to eliminate duplicates Z: 14 10.769 1.824 0.439 0.534 0.923 0.692 CB 1.193 14 residues pruned to eliminate duplicates Z: 15 10.356 1.765 0.514 0.582 0.857 0.714 CB 1.117 15 residues pruned to eliminate duplicates Z: 15 6.747 1.708 0.377 0.429 0.714 0.429 CB 1.156 15 residues pruned to eliminate duplicates Z: 22 11.228 1.780 0.489 0.459 0.857 0.667 CB 1.125 28 residues pruned to eliminate duplicates Z: 13 9.264 1.621 0.499 0.872 1.000 0.833 CB 0.802 13 residues pruned to eliminate duplicates Z: 13 12.485 1.829 0.699 0.589 0.917 0.750 CB 1.162 14 residues pruned to eliminate duplicates Z: 9 12.717 1.868 0.736 0.688 0.875 0.375 CB 1.334 9 residues pruned to eliminate duplicates Z: 11 8.155 1.752 0.610 0.806 0.800 0.500 CB 0.875 10 residues pruned to eliminate duplicates Z: 12 10.847 1.733 0.579 0.771 0.909 0.636 CB 1.034 17 residues pruned to eliminate duplicates Z: 8 4.813 1.303 0.854 0.747 0.857 0.286 CB 0.704 7 residues pruned to eliminate duplicates Z: 13 7.208 1.581 0.619 0.775 0.917 0.333 CB 0.696 13 residues pruned to eliminate duplicates Z: 9 4.930 1.390 0.466 0.635 0.875 0.500 CB 0.861 9 residues pruned to eliminate duplicates Z: 7 2.845 1.326 0.310 0.419 0.833 0.333 CB 0.873 3 residues pruned to eliminate duplicates Z: 6 3.772 1.540 0.513 0.344 0.800 0.400 O 1.072 Z: 13 18.721 1.962 0.722 0.640 1.000 0.750 CB 1.403 26 residues pruned to eliminate duplicates Z: 6 5.055 1.450 0.461 0.425 1.000 0.800 N 1.154 6 residues pruned to eliminate duplicates Z: 14 14.362 1.913 0.716 0.576 0.923 0.692 CB 1.221 14 residues pruned to eliminate duplicates Z: 14 16.496 1.912 0.847 0.565 0.923 0.692 CB 1.317 14 residues pruned to eliminate duplicates Z: 14 16.374 1.843 0.714 0.577 1.000 0.692 CB 1.335 13 residues pruned to eliminate duplicates Z: 6 2.492 1.256 0.188 0.414 1.000 0.400 CB 0.817 Z: 6 4.699 1.423 0.946 0.484 0.800 0.800 CB 0.964 Z: 6 2.985 1.459 0.647 0.474 0.600 0.400 O 0.951 6 residues pruned to eliminate duplicates Z: 10 7.550 1.637 0.889 0.586 0.778 0.667 CB 0.963 17 residues pruned to eliminate duplicates Z: 6 4.299 1.550 0.532 0.804 1.000 0.800 CB 0.621 6 residues pruned to eliminate duplicates Z: 8 3.505 1.590 -0.141 0.585 0.857 0.571 CB 1.042 8 residues pruned to eliminate duplicates Z: 10 5.932 1.536 0.152 0.592 1.000 0.444 CB 1.023 10 residues pruned to eliminate duplicates Z: 8 4.824 1.539 0.172 0.662 0.857 0.714 N 1.015 8 residues pruned to eliminate duplicates Z: 9 5.843 1.532 0.051 0.550 1.000 0.625 N 1.222 9 residues pruned to eliminate duplicates Z: 6 2.525 1.730 -0.139 0.434 0.600 0.600 CB 1.353 6 residues pruned to eliminate duplicates Z: 20 7.482 1.596 0.442 0.295 0.789 0.526 CB 1.189 24 residues pruned to eliminate duplicates Z: 8 5.238 1.629 0.012 0.714 1.000 0.571 CB 0.988 8 residues pruned to eliminate duplicates Z: 11 8.222 1.597 0.373 0.729 1.000 0.900 CB 0.965 11 residues pruned to eliminate duplicates Z: 8 8.067 1.635 0.373 0.665 1.000 1.000 CB 1.166 8 residues pruned to eliminate duplicates Z: 10 8.534 1.697 0.560 0.547 0.889 0.556 CB 1.154 10 residues pruned to eliminate duplicates Z: 10 7.149 1.617 0.408 0.585 0.889 0.667 CB 1.085 10 residues pruned to eliminate duplicates Z: 7 2.189 1.725 0.326 0.130 0.500 0.167 CB 1.240 Z: 6 3.895 1.657 0.646 0.370 0.600 0.400 CB 1.223 Z: 7 5.286 1.524 0.305 0.354 1.000 0.500 C 1.271 Z: 8 10.184 1.657 0.883 0.540 1.000 0.571 N 1.186 17 residues pruned to eliminate duplicates Z: 6 4.177 1.418 1.163 0.380 1.000 0.400 N 0.692 6 residues pruned to eliminate duplicates Z: 13 8.927 1.893 0.474 0.584 0.917 0.750 CB 0.930 13 residues pruned to eliminate duplicates Z: 16 7.511 1.954 0.852 0.503 0.800 0.733 CB 0.668 16 residues pruned to eliminate duplicates Z: 10 9.528 1.807 0.451 0.778 0.889 0.667 CB 1.067 10 residues pruned to eliminate duplicates Z: 15 16.085 1.714 0.389 0.884 1.000 0.786 CB 1.304 15 residues pruned to eliminate duplicates Z: 14 20.172 1.744 0.620 0.896 1.000 0.769 CB 1.419 14 residues pruned to eliminate duplicates Z: 24 18.115 1.837 0.752 0.612 0.913 0.652 CB 1.156 24 residues pruned to eliminate duplicates Z: 12 14.029 1.732 0.602 0.710 0.909 0.727 CB 1.386 12 residues pruned to eliminate duplicates Z: 7 8.108 1.862 0.976 0.583 0.667 0.500 CB 1.246 7 residues pruned to eliminate duplicates Z: 13 18.023 1.726 0.592 0.849 1.000 0.667 CB 1.404 18 residues pruned to eliminate duplicates Z: 13 16.027 1.750 0.596 0.827 1.000 0.667 CB 1.248 18 residues pruned to eliminate duplicates Z: 14 18.097 1.755 0.543 0.852 0.923 0.846 CB 1.485 14 residues pruned to eliminate duplicates Z: 14 14.820 1.758 0.672 0.808 0.923 0.769 CB 1.158 14 residues pruned to eliminate duplicates Z: 36 25.345 1.769 0.558 0.668 0.971 0.657 CB 1.370 34 residues pruned to eliminate duplicates Z: 17 16.809 1.649 0.538 0.844 0.938 0.688 CB 1.315 17 residues pruned to eliminate duplicates Z: 18 16.066 1.694 0.627 0.692 0.941 0.706 CB 1.260 18 residues pruned to eliminate duplicates Z: 13 7.716 1.554 0.364 0.500 0.917 0.583 N 1.147 13 residues pruned to eliminate duplicates Z: 10 3.980 1.455 0.613 0.393 0.667 0.444 CB 0.950 10 residues pruned to eliminate duplicates Z: 22 15.562 1.796 0.513 0.557 0.905 0.619 CB 1.307 22 residues pruned to eliminate duplicates Z: 24 14.416 1.786 0.521 0.545 0.870 0.609 CB 1.217 24 residues pruned to eliminate duplicates Z: 24 14.170 1.736 0.497 0.540 0.826 0.391 CB 1.324 24 residues pruned to eliminate duplicates Z: 23 10.627 1.710 0.418 0.485 0.864 0.409 CB 1.098 23 residues pruned to eliminate duplicates Z: 31 13.421 1.764 0.484 0.447 0.867 0.433 CB 1.140 31 residues pruned to eliminate duplicates Z: 21 12.982 1.708 0.623 0.596 0.800 0.550 CB 1.195 21 residues pruned to eliminate duplicates Z: 32 19.875 1.763 0.705 0.540 0.839 0.645 CB 1.362 32 residues pruned to eliminate duplicates Z: 48 24.570 1.770 0.652 0.580 0.872 0.617 CB 1.301 50 residues pruned to eliminate duplicates Z: 9 10.049 1.798 0.592 0.728 0.875 0.625 CB 1.155 9 residues pruned to eliminate duplicates Z: 17 9.997 1.749 0.276 0.554 0.875 0.562 CB 1.214 17 residues pruned to eliminate duplicates Z: 19 10.084 1.716 0.557 0.453 0.778 0.444 CB 1.200 19 residues pruned to eliminate duplicates Z: 25 14.852 1.723 0.643 0.521 0.875 0.542 CB 1.199 25 residues pruned to eliminate duplicates Z: 33 23.154 1.837 0.771 0.625 0.875 0.625 CB 1.278 35 residues pruned to eliminate duplicates Z: 6 7.764 1.792 0.801 0.438 1.000 0.400 CB 1.147 6 residues pruned to eliminate duplicates Z: 10 9.536 1.942 0.844 0.500 0.778 0.333 CB 1.141 10 residues pruned to eliminate duplicates Z: 9 6.403 1.850 0.733 0.574 0.625 0.625 CB 1.051 9 residues pruned to eliminate duplicates Z: 9 7.011 1.859 0.303 0.681 0.875 0.625 CB 0.990 9 residues pruned to eliminate duplicates Z: 18 10.680 1.885 0.655 0.487 0.824 0.529 CB 1.022 19 residues pruned to eliminate duplicates Z: 9 6.723 1.887 0.277 0.714 0.875 0.625 CB 0.929 8 residues pruned to eliminate duplicates Z: 8 6.620 1.969 0.223 0.717 0.857 0.857 CB 0.995 8 residues pruned to eliminate duplicates Z: 16 7.301 1.800 0.253 0.479 0.933 0.467 CB 0.915 16 residues pruned to eliminate duplicates Z: 8 5.305 1.946 0.396 0.531 0.714 0.429 CB 1.002 8 residues pruned to eliminate duplicates Z: 15 8.516 1.925 0.434 0.498 0.857 0.643 CB 0.963 15 residues pruned to eliminate duplicates Z: 21 13.185 1.887 0.698 0.495 0.800 0.550 CB 1.156 21 residues pruned to eliminate duplicates Z: 19 9.716 1.892 0.530 0.505 0.833 0.500 CB 0.944 19 residues pruned to eliminate duplicates Z: 13 6.028 1.871 0.318 0.367 0.833 0.667 CB 0.977 13 residues pruned to eliminate duplicates Z: 19 9.920 1.879 0.537 0.554 0.833 0.444 CB 0.922 19 residues pruned to eliminate duplicates Z: 24 12.195 1.841 0.554 0.508 0.826 0.478 CB 1.068 24 residues pruned to eliminate duplicates Z: 24 12.286 1.864 0.529 0.489 0.826 0.609 CB 1.100 24 residues pruned to eliminate duplicates Z: 23 12.515 1.892 0.545 0.519 0.818 0.682 CB 1.094 24 residues pruned to eliminate duplicates Z: 6 3.274 1.387 0.659 0.374 0.800 0.600 CA 0.910 6 residues pruned to eliminate duplicates Z: 14 15.909 1.875 0.823 0.472 1.000 0.538 CB 1.329 14 residues pruned to eliminate duplicates Z: 23 14.979 1.873 0.726 0.449 0.864 0.591 CB 1.204 23 residues pruned to eliminate duplicates Z: 8 5.323 1.767 0.490 0.642 0.857 0.714 CB 0.781 7 residues pruned to eliminate duplicates Z: 13 12.669 1.714 0.652 0.798 0.917 0.750 CB 1.085 13 residues pruned to eliminate duplicates Z: 10 6.649 1.742 0.485 0.358 0.778 0.111 CB 1.284 10 residues pruned to eliminate duplicates Z: 19 7.982 1.535 0.460 0.494 0.889 0.444 CB 0.951 18 residues pruned to eliminate duplicates Z: 14 14.689 1.790 0.531 0.819 1.000 0.538 CB 1.127 14 residues pruned to eliminate duplicates Z: 18 12.446 1.683 0.542 0.688 0.824 0.412 CB 1.189 18 residues pruned to eliminate duplicates Z: 17 14.142 1.666 0.602 0.714 0.938 0.688 CB 1.164 19 residues pruned to eliminate duplicates Z: 20 15.254 1.688 0.540 0.834 0.947 0.737 CB 1.065 20 residues pruned to eliminate duplicates Z: 14 10.818 1.769 0.521 0.697 0.846 0.462 CB 1.101 14 residues pruned to eliminate duplicates Z: 20 17.712 1.746 0.559 0.882 1.000 0.789 CB 1.080 20 residues pruned to eliminate duplicates Z: 13 11.628 1.685 0.507 0.744 0.833 0.667 CB 1.276 13 residues pruned to eliminate duplicates Z: 20 13.860 1.679 0.599 0.631 0.895 0.632 CB 1.170 15 residues pruned to eliminate duplicates Z: 19 18.456 1.758 0.582 0.868 1.000 0.889 CB 1.144 19 residues pruned to eliminate duplicates Z: 11 12.205 1.664 0.493 0.794 1.000 0.800 CB 1.200 11 residues pruned to eliminate duplicates Z: 15 14.558 1.698 0.663 0.889 1.000 0.786 CB 0.992 15 residues pruned to eliminate duplicates Z: 19 17.022 1.780 0.609 0.786 0.944 0.500 CB 1.153 19 residues pruned to eliminate duplicates Z: 15 11.856 1.655 0.643 0.613 0.857 0.571 CB 1.221 15 residues pruned to eliminate duplicates Z: 20 6.522 1.649 0.251 0.424 0.737 0.263 CB 1.066 19 residues pruned to eliminate duplicates Z: 7 2.670 1.259 0.441 0.431 1.000 0.667 CB 0.645 7 residues pruned to eliminate duplicates Z: 12 17.811 1.882 0.680 0.689 0.909 0.818 N 1.572 12 residues pruned to eliminate duplicates Z: 14 15.499 1.781 0.547 0.615 0.923 0.615 CB 1.515 14 residues pruned to eliminate duplicates Z: 12 17.562 1.855 0.731 0.700 0.909 0.909 CB 1.511 12 residues pruned to eliminate duplicates Z: 13 16.033 1.828 0.638 0.587 0.917 0.750 CB 1.551 13 residues pruned to eliminate duplicates Z: 15 14.230 1.767 0.740 0.577 0.786 0.714 CB 1.462 15 residues pruned to eliminate duplicates Z: 12 17.576 1.850 0.686 0.698 0.909 0.636 N 1.560 12 residues pruned to eliminate duplicates Z: 12 13.575 1.848 0.584 0.513 0.909 0.545 N 1.519 12 residues pruned to eliminate duplicates Z: 14 10.763 1.738 0.526 0.415 0.846 0.462 N 1.453 14 residues pruned to eliminate duplicates Z: 9 2.439 1.529 0.405 0.332 0.500 0.000 N 0.964 Z: 14 9.182 1.691 0.562 0.705 0.769 0.692 CB 1.040 23 residues pruned to eliminate duplicates 9 1.670 1.459 0.433 0.113 0.500 0.250 N 0.920 ? Z: 15 7.449 1.596 0.576 0.334 0.786 0.357 CB 1.208 13 residues pruned to eliminate duplicates Z: 11 11.200 1.790 0.604 0.803 0.900 0.700 CB 1.052 11 residues pruned to eliminate duplicates Z: 14 9.073 1.794 0.259 0.542 0.846 0.462 CB 1.264 14 residues pruned to eliminate duplicates Z: 10 13.206 1.822 0.743 0.803 0.889 0.778 CB 1.197 10 residues pruned to eliminate duplicates Z: 8 9.745 1.849 0.465 0.741 0.857 0.571 CB 1.279 8 residues pruned to eliminate duplicates Z: 14 10.461 1.818 0.392 0.585 0.846 0.538 CB 1.249 14 residues pruned to eliminate duplicates Z: 10 7.305 1.843 0.715 0.667 0.667 0.444 CB 0.990 10 residues pruned to eliminate duplicates Z: 14 8.567 1.842 0.417 0.602 0.769 0.385 CB 1.074 14 residues pruned to eliminate duplicates Z: 23 9.048 1.727 0.278 0.549 0.818 0.545 CB 1.018 30 residues pruned to eliminate duplicates Z: 11 4.291 1.699 -0.006 0.368 0.700 0.700 CB 1.321 11 residues pruned to eliminate duplicates Z: 12 10.108 1.752 0.714 0.761 0.727 0.455 CB 1.107 12 residues pruned to eliminate duplicates Z: 6 3.862 1.553 0.293 0.362 1.000 0.600 CB 0.999 6 residues pruned to eliminate duplicates Z: 6 4.627 1.501 0.186 0.452 1.000 0.400 O 1.220 14 residues pruned to eliminate duplicates 6 1.376 1.589 0.760 0.171 0.600 0.200 CB 0.546 ? Z: 6 3.140 1.538 0.950 0.245 0.800 0.600 N 0.786 6 residues pruned to eliminate duplicates Z: 15 13.775 1.731 0.575 0.566 0.929 0.571 CB 1.364 15 residues pruned to eliminate duplicates Z: 13 13.743 1.849 0.469 0.625 0.917 0.750 N 1.416 13 residues pruned to eliminate duplicates Z: 21 9.487 1.693 0.257 0.377 0.900 0.500 N 1.263 21 residues pruned to eliminate duplicates Z: 13 13.028 1.894 0.342 0.569 1.000 0.833 CB 1.384 29 residues pruned to eliminate duplicates 6 0.870 1.399 0.808 0.462 0.400 0.200 CB 0.400 ? Z: 8 5.028 1.371 0.539 0.725 0.714 0.571 CB 1.030 8 residues pruned to eliminate duplicates Z: 20 11.181 1.672 0.376 0.542 0.947 0.579 CB 1.129 13 residues pruned to eliminate duplicates Z: 10 4.701 1.343 0.175 0.760 0.889 0.444 CB 0.886 20 residues pruned to eliminate duplicates Z: 20 7.815 1.497 0.606 0.469 0.737 0.316 CB 1.044 20 residues pruned to eliminate duplicates Z: 12 3.439 1.396 0.687 0.332 0.636 0.364 CB 0.832 Z: 22 12.131 1.689 0.584 0.688 0.905 0.667 CB 0.920 22 residues pruned to eliminate duplicates Z: 22 14.592 1.783 0.509 0.693 0.905 0.619 CB 1.096 22 residues pruned to eliminate duplicates Z: 22 17.577 1.796 0.682 0.693 0.905 0.667 CB 1.176 23 residues pruned to eliminate duplicates Z: 8 9.633 1.644 0.643 0.781 0.857 0.857 CB 1.228 8 residues pruned to eliminate duplicates Z: 16 11.990 1.769 0.599 0.638 0.867 0.600 CB 1.109 16 residues pruned to eliminate duplicates Z: 14 7.987 1.813 0.448 0.568 0.769 0.462 CB 1.026 14 residues pruned to eliminate duplicates Z: 14 8.949 1.765 0.536 0.680 0.769 0.692 CB 1.009 14 residues pruned to eliminate duplicates Z: 9 4.013 1.530 0.552 0.560 0.750 0.500 CB 0.751 9 residues pruned to eliminate duplicates 9 1.826 1.530 0.699 0.534 0.625 0.500 CB 0.384 ? Z: 7 5.089 1.691 0.288 0.592 1.000 0.500 CB 0.873 Z: 23 13.421 1.654 0.560 0.814 0.909 0.682 CB 0.929 30 residues pruned to eliminate duplicates Z: 16 12.927 1.634 0.789 0.746 1.000 0.533 CB 0.917 16 residues pruned to eliminate duplicates Z: 14 8.627 1.630 0.411 0.703 0.923 0.615 CB 0.937 14 residues pruned to eliminate duplicates Z: 11 10.807 1.747 0.648 0.833 0.900 0.700 CB 0.990 11 residues pruned to eliminate duplicates Z: 14 7.543 1.602 0.550 0.695 0.846 0.615 CB 0.834 14 residues pruned to eliminate duplicates Z: 22 9.414 1.689 0.584 0.635 0.714 0.524 CB 0.947 22 residues pruned to eliminate duplicates Z: 12 4.211 1.631 0.457 0.438 0.727 0.364 CB 0.783 12 residues pruned to eliminate duplicates Z: 31 10.042 1.627 0.505 0.486 0.833 0.533 CB 0.911 31 residues pruned to eliminate duplicates Z: 8 3.455 1.443 0.390 0.765 0.857 0.429 CB 0.601 8 residues pruned to eliminate duplicates Z: 11 6.001 1.677 0.499 0.709 0.900 0.600 CB 0.694 11 residues pruned to eliminate duplicates Z: 13 6.857 1.610 0.782 0.527 0.917 0.417 CB 0.733 13 residues pruned to eliminate duplicates Z: 16 7.568 1.607 0.443 0.539 0.733 0.467 N 1.105 10 residues pruned to eliminate duplicates Z: 9 10.720 1.587 0.557 0.865 1.000 0.750 CB 1.123 10 residues pruned to eliminate duplicates Z: 9 7.019 1.414 0.412 0.818 0.875 0.750 CB 1.078 9 residues pruned to eliminate duplicates Z: 10 4.985 1.499 0.377 0.711 0.667 0.556 CB 0.997 10 residues pruned to eliminate duplicates Z: 8 7.782 1.581 0.249 0.632 1.000 0.571 CB 1.315 8 residues pruned to eliminate duplicates Z: 9 5.833 1.544 0.193 0.608 0.875 0.625 CB 1.155 9 residues pruned to eliminate duplicates Z: 8 5.923 1.709 0.595 0.320 1.000 0.571 CB 1.002 8 residues pruned to eliminate duplicates Z: 16 7.579 1.639 0.434 0.527 0.800 0.400 CB 1.013 16 residues pruned to eliminate duplicates Z: 11 10.352 1.769 0.508 0.711 0.900 0.600 CB 1.126 11 residues pruned to eliminate duplicates Z: 10 10.899 1.868 0.682 0.796 0.889 0.444 CB 1.004 10 residues pruned to eliminate duplicates Z: 11 9.579 1.785 0.583 0.714 0.800 0.400 CB 1.104 11 residues pruned to eliminate duplicates Z: 19 7.422 1.574 0.529 0.499 0.778 0.444 CB 0.935 16 residues pruned to eliminate duplicates Z: 11 11.056 1.774 0.945 0.836 0.900 0.800 CB 0.843 11 residues pruned to eliminate duplicates Z: 10 10.102 1.846 0.798 0.767 0.889 0.444 CB 0.901 10 residues pruned to eliminate duplicates Z: 9 11.335 1.834 1.134 0.760 1.000 0.250 CB 0.812 9 residues pruned to eliminate duplicates Z: 14 5.271 1.702 0.109 0.413 0.692 0.615 CB 1.225 14 residues pruned to eliminate duplicates Z: 18 7.422 1.663 0.323 0.384 0.882 0.588 CB 1.050 18 residues pruned to eliminate duplicates Z: 30 13.521 1.774 0.587 0.489 0.793 0.414 CB 1.137 40 residues pruned to eliminate duplicates Z: 6 4.363 1.637 0.494 0.501 1.000 0.800 CB 0.797 6 residues pruned to eliminate duplicates Z: 13 13.182 1.822 0.355 0.540 1.000 0.583 CB 1.482 13 residues pruned to eliminate duplicates Z: 18 7.205 1.726 0.229 0.392 0.882 0.529 CB 1.047 18 residues pruned to eliminate duplicates Z: 16 8.826 1.723 0.452 0.436 0.733 0.467 O 1.326 25 residues pruned to eliminate duplicates Z: 6 4.446 1.747 0.271 0.877 1.000 0.600 CB 0.650 6 residues pruned to eliminate duplicates Z: 20 11.907 1.757 0.550 0.549 0.895 0.526 CB 1.069 20 residues pruned to eliminate duplicates Z: 7 5.085 1.654 0.567 0.549 0.833 0.500 CB 0.917 7 residues pruned to eliminate duplicates Z: 8 4.893 1.506 0.488 0.706 0.857 0.857 CB 0.798 8 residues pruned to eliminate duplicates Z: 17 9.949 1.644 0.411 0.576 0.938 0.625 CB 1.063 17 residues pruned to eliminate duplicates Z: 11 9.767 1.636 0.521 0.807 1.000 0.600 CB 0.950 11 residues pruned to eliminate duplicates Z: 12 7.235 1.574 0.437 0.470 0.818 0.727 CB 1.215 12 residues pruned to eliminate duplicates Z: 23 7.141 1.550 0.476 0.352 0.909 0.545 CB 0.860 23 residues pruned to eliminate duplicates Z: 12 4.345 1.543 0.329 0.325 0.818 0.364 CB 0.947 12 residues pruned to eliminate duplicates Z: 17 10.729 1.845 0.618 0.485 0.938 0.500 CB 0.972 17 residues pruned to eliminate duplicates Z: 18 11.219 1.861 0.618 0.516 0.824 0.706 CB 1.080 18 residues pruned to eliminate duplicates Z: 14 11.506 1.850 0.537 0.461 0.923 0.385 CB 1.264 14 residues pruned to eliminate duplicates Z: 22 18.204 1.775 0.643 0.685 1.000 0.571 CB 1.150 21 residues pruned to eliminate duplicates Z: 13 16.810 1.791 0.702 0.674 1.000 0.500 CB 1.355 13 residues pruned to eliminate duplicates Z: 22 13.303 1.756 0.451 0.454 0.952 0.571 CB 1.254 Z: 13 14.277 1.510 0.908 0.811 0.917 0.583 CB 1.190 35 residues pruned to eliminate duplicates Z: 22 16.761 1.796 0.632 0.629 0.952 0.667 CB 1.161 22 residues pruned to eliminate duplicates Z: 22 15.641 1.778 0.720 0.594 0.952 0.667 CB 1.071 22 residues pruned to eliminate duplicates Z: 11 16.113 1.661 0.932 0.837 1.000 0.900 CB 1.187 11 residues pruned to eliminate duplicates Z: 11 14.578 1.774 0.676 0.782 0.900 0.600 CB 1.343 11 residues pruned to eliminate duplicates Z: 25 14.545 1.782 0.528 0.581 0.917 0.583 CB 1.100 25 residues pruned to eliminate duplicates Z: 12 13.361 1.650 0.730 0.848 1.000 0.818 CB 1.047 13 residues pruned to eliminate duplicates Z: 12 13.511 1.686 0.604 0.787 0.909 0.545 CB 1.288 12 residues pruned to eliminate duplicates Z: 20 14.106 1.884 0.394 0.711 0.947 0.789 CB 1.073 20 residues pruned to eliminate duplicates Z: 12 14.069 1.787 0.597 0.788 0.909 0.636 CB 1.269 12 residues pruned to eliminate duplicates Z: 22 12.893 1.609 0.548 0.490 0.810 0.571 CB 1.409 22 residues pruned to eliminate duplicates Z: 14 8.632 1.624 0.375 0.426 0.846 0.692 CB 1.368 14 residues pruned to eliminate duplicates Z: 19 8.448 1.659 0.156 0.408 0.889 0.500 CB 1.286 19 residues pruned to eliminate duplicates Z: 7 2.887 1.581 0.137 0.247 0.833 0.667 CB 1.053 7 residues pruned to eliminate duplicates Z: 12 4.023 1.503 0.217 0.203 0.818 0.545 CB 1.153 6 residues pruned to eliminate duplicates Z: 10 6.858 1.515 0.765 0.656 0.889 0.444 CB 0.832 16 residues pruned to eliminate duplicates Z: 10 4.758 1.467 0.670 0.633 0.889 0.333 CB 0.643 10 residues pruned to eliminate duplicates Z: 10 7.223 1.488 0.763 0.643 0.889 0.333 CB 0.903 7 residues pruned to eliminate duplicates Z: 9 5.941 1.468 0.471 0.804 0.875 0.625 N 0.853 9 residues pruned to eliminate duplicates Z: 14 7.660 1.477 0.852 0.483 0.923 0.308 CB 0.856 14 residues pruned to eliminate duplicates Z: 11 9.979 1.584 0.489 0.719 0.900 0.600 CB 1.219 12 residues pruned to eliminate duplicates Z: 11 13.551 1.548 0.863 0.813 1.000 0.800 N 1.131 11 residues pruned to eliminate duplicates Z: 12 12.819 1.511 0.750 0.841 0.909 0.727 CB 1.199 12 residues pruned to eliminate duplicates Z: 13 9.573 1.528 0.412 0.681 0.917 0.583 CB 1.183 13 residues pruned to eliminate duplicates Z: 11 9.505 1.974 0.346 0.768 0.800 0.700 CB 1.115 11 residues pruned to eliminate duplicates Z: 9 10.361 2.091 0.423 0.754 1.000 0.875 CB 0.982 9 residues pruned to eliminate duplicates Z: 33 17.014 1.842 0.497 0.560 0.812 0.625 CB 1.267 33 residues pruned to eliminate duplicates Z: 7 4.112 1.324 0.982 0.495 0.833 0.667 CA 0.771 7 residues pruned to eliminate duplicates Z: 11 9.243 2.018 0.360 0.631 0.900 0.800 CB 1.046 11 residues pruned to eliminate duplicates Z: 10 8.501 2.034 0.338 0.579 0.778 0.667 CB 1.240 10 residues pruned to eliminate duplicates Z: 10 7.938 2.045 0.189 0.615 0.889 0.667 CB 1.098 9 residues pruned to eliminate duplicates Z: 17 11.089 1.643 0.366 0.781 1.000 0.562 CB 0.964 16 residues pruned to eliminate duplicates Z: 6 3.015 1.541 0.385 0.570 0.800 0.400 CB 0.738 6 residues pruned to eliminate duplicates Z: 19 8.711 1.731 0.513 0.561 0.778 0.667 CB 0.950 19 residues pruned to eliminate duplicates Z: 13 5.541 1.570 0.415 0.584 1.000 0.583 CB 0.664 13 residues pruned to eliminate duplicates Z: 20 12.564 1.724 0.277 0.831 1.000 0.684 CB 0.983 20 residues pruned to eliminate duplicates Z: 17 9.569 1.737 0.369 0.689 0.875 0.375 CB 0.967 17 residues pruned to eliminate duplicates Z: 23 14.468 1.784 0.620 0.617 0.955 0.636 CB 1.001 23 residues pruned to eliminate duplicates Z: 36 14.918 1.824 0.405 0.480 0.914 0.629 CB 1.098 42 residues pruned to eliminate duplicates Z: 14 10.243 1.734 0.661 0.834 1.000 0.769 CB 0.739 14 residues pruned to eliminate duplicates Z: 14 7.949 1.745 0.815 0.569 0.615 0.538 CB 1.059 14 residues pruned to eliminate duplicates Z: 22 8.919 1.737 0.598 0.510 0.810 0.476 CB 0.857 22 residues pruned to eliminate duplicates Z: 25 10.394 1.632 0.596 0.361 0.833 0.292 CB 1.135 25 residues pruned to eliminate duplicates Z: 25 7.733 1.656 0.572 0.371 0.708 0.375 CB 0.983 25 residues pruned to eliminate duplicates Z: 14 11.050 1.827 0.494 0.752 0.846 0.462 CB 1.059 14 residues pruned to eliminate duplicates Z: 18 10.531 1.722 0.765 0.718 0.824 0.529 CB 0.838 18 residues pruned to eliminate duplicates Z: 20 7.883 1.714 0.676 0.359 0.737 0.474 CB 0.994 20 residues pruned to eliminate duplicates Z: 16 8.401 1.767 0.588 0.644 0.800 0.333 CB 0.845 16 residues pruned to eliminate duplicates Z: 14 10.698 1.829 0.741 0.708 0.846 0.615 CB 0.912 14 residues pruned to eliminate duplicates Z: 16 9.810 1.783 0.728 0.602 0.667 0.267 CB 1.119 16 residues pruned to eliminate duplicates Z: 32 11.426 1.773 0.456 0.541 0.806 0.581 CB 0.947 32 residues pruned to eliminate duplicates Z: 26 11.398 1.764 0.688 0.466 0.720 0.360 CB 1.101 24 residues pruned to eliminate duplicates Z: 20 10.029 1.707 0.671 0.575 0.789 0.421 CB 0.950 20 residues pruned to eliminate duplicates Z: 20 8.794 1.745 0.475 0.399 0.842 0.579 CB 1.036 26 residues pruned to eliminate duplicates Z: 6 2.662 1.352 0.732 0.470 0.800 0.600 N 0.655 6 residues pruned to eliminate duplicates Z: 8 8.662 1.618 0.776 0.497 1.000 0.714 N 1.142 8 residues pruned to eliminate duplicates Z: 10 5.018 1.384 0.722 0.409 0.778 0.444 CB 0.993 4 residues pruned to eliminate duplicates Z: 7 7.253 1.641 0.837 0.376 1.000 0.333 N 1.121 7 residues pruned to eliminate duplicates Z: 10 2.545 1.669 0.075 0.168 0.667 0.222 CB 1.062 7 0.579 1.443 0.384 0.405 0.667 0.500 CB 0.196 ? Z: 10 11.674 1.771 0.300 0.662 1.000 0.667 CB 1.455 12 residues pruned to eliminate duplicates Z: 10 5.059 1.569 -0.131 0.566 0.889 0.444 CB 1.305 10 residues pruned to eliminate duplicates Z: 9 7.500 1.747 0.232 0.431 0.875 0.375 CB 1.513 6 residues pruned to eliminate duplicates Z: 8 10.639 1.654 0.480 0.867 1.000 0.857 CB 1.202 8 residues pruned to eliminate duplicates Z: 15 11.634 1.659 0.240 0.669 1.000 0.643 CB 1.293 13 residues pruned to eliminate duplicates Z: 7 9.719 1.623 0.401 0.868 1.000 0.667 CB 1.276 7 residues pruned to eliminate duplicates Z: 10 7.878 1.777 0.231 0.461 0.889 0.556 N 1.406 10 residues pruned to eliminate duplicates Z: 20 7.875 1.671 0.605 0.239 0.947 0.579 CB 0.962 20 residues pruned to eliminate duplicates Z: 10 3.692 1.462 0.014 0.278 0.889 0.222 N 1.200 Z: 6 5.618 1.637 0.455 0.333 1.000 0.600 CB 1.266 Z: 8 9.545 1.702 0.137 0.891 1.000 0.857 CB 1.340 14 residues pruned to eliminate duplicates Z: 21 14.455 1.771 0.592 0.595 0.900 0.650 CB 1.164 21 residues pruned to eliminate duplicates Z: 20 11.986 1.821 0.410 0.598 0.947 0.632 CB 1.030 20 residues pruned to eliminate duplicates Z: 19 15.197 1.826 0.586 0.598 1.000 0.611 CB 1.126 19 residues pruned to eliminate duplicates Z: 25 12.356 1.716 0.518 0.481 0.833 0.458 CB 1.184 25 residues pruned to eliminate duplicates Z: 21 14.872 1.768 0.650 0.552 0.900 0.550 CB 1.205 21 residues pruned to eliminate duplicates Z: 21 15.009 1.813 0.612 0.553 1.000 0.700 CB 1.090 21 residues pruned to eliminate duplicates Z: 21 14.990 1.787 0.616 0.520 1.000 0.650 CB 1.138 21 residues pruned to eliminate duplicates Z: 19 13.913 1.820 0.386 0.565 1.000 0.778 CB 1.222 19 residues pruned to eliminate duplicates Z: 17 14.656 1.829 0.512 0.535 1.000 0.625 CB 1.280 17 residues pruned to eliminate duplicates Z: 20 16.431 1.765 0.720 0.611 1.000 0.737 CB 1.118 20 residues pruned to eliminate duplicates Z: 19 15.190 1.818 0.729 0.505 1.000 0.611 CB 1.133 19 residues pruned to eliminate duplicates Z: 19 13.630 1.822 0.675 0.525 1.000 0.667 CB 1.027 19 residues pruned to eliminate duplicates Z: 12 8.684 1.760 0.570 0.397 0.818 0.636 CB 1.292 12 residues pruned to eliminate duplicates Z: 21 17.476 1.778 0.718 0.582 0.900 0.650 CB 1.313 21 residues pruned to eliminate duplicates Z: 22 14.598 1.741 0.672 0.513 0.905 0.619 CB 1.194 28 residues pruned to eliminate duplicates Z: 7 6.016 1.553 0.770 0.450 1.000 0.333 N 0.940 7 residues pruned to eliminate duplicates Z: 27 19.092 1.799 0.696 0.578 0.962 0.731 CB 1.184 28 residues pruned to eliminate duplicates Z: 12 4.044 1.722 0.026 0.630 0.727 0.636 CB 0.840 10 residues pruned to eliminate duplicates Z: 6 4.318 1.395 0.193 0.492 1.000 0.800 N 1.170 6 residues pruned to eliminate duplicates Z: 17 9.305 1.786 0.542 0.514 0.875 0.625 CB 0.952 16 residues pruned to eliminate duplicates Z: 10 9.071 1.611 0.492 0.690 0.889 0.556 CB 1.189 11 residues pruned to eliminate duplicates Z: 11 6.753 1.575 0.421 0.574 0.800 0.400 CB 1.110 9 residues pruned to eliminate duplicates Z: 18 8.376 1.450 0.401 0.723 0.882 0.529 CB 0.926 19 residues pruned to eliminate duplicates Z: 17 4.474 1.449 0.213 0.343 0.750 0.188 N 1.006 17 residues pruned to eliminate duplicates Z: 13 5.483 1.582 0.186 0.346 0.917 0.167 CB 1.088 13 residues pruned to eliminate duplicates Z: 10 6.191 1.650 0.160 0.465 1.000 0.222 CB 1.117 10 residues pruned to eliminate duplicates Z: 9 3.275 1.609 0.009 0.441 0.750 0.375 CB 1.011 9 residues pruned to eliminate duplicates Z: 8 4.620 1.527 0.477 0.446 0.714 0.429 CB 1.145 612 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 8 D: 6 E: 7 F: 10 G: 6 H: 9 I: 10 J: 12 K: 9 L: 10 M: 23 N: 12 O: 22 P: 11 Q: 16 R: 23 S: 34 T: 24 U: 67 V: 34 W: 30 X: 78 Y: 11 Z: 11 Z: 22 Z: 19 Z: 52 Z: 21 CC for partial structure against native data = 29.14 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.469, Connect. = 0.709 for dens.mod. cycle 1 = 0.300, Contrast = 0.535, Connect. = 0.728 for dens.mod. cycle 2 = 0.300, Contrast = 0.610, Connect. = 0.757 for dens.mod. cycle 3 = 0.300, Contrast = 0.612, Connect. = 0.759 for dens.mod. cycle 4 = 0.300, Contrast = 0.617, Connect. = 0.762 for dens.mod. cycle 5 = 0.300, Contrast = 0.619, Connect. = 0.763 for dens.mod. cycle 6 = 0.300, Contrast = 0.622, Connect. = 0.766 for dens.mod. cycle 7 = 0.300, Contrast = 0.622, Connect. = 0.767 for dens.mod. cycle 8 = 0.300, Contrast = 0.623, Connect. = 0.768 for dens.mod. cycle 9 = 0.300, Contrast = 0.622, Connect. = 0.770 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2903 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 753 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 12.139 1.742 0.685 0.540 0.867 0.600 CB 1.184 B: 9 15.188 1.900 0.636 0.778 0.875 0.625 CB 1.545 C: 26 10.279 1.763 0.585 0.289 0.760 0.480 CB 1.226 D: 9 16.766 1.932 0.804 0.857 0.875 0.625 CB 1.432 9 residues pruned to eliminate duplicates E: 9 6.438 1.875 0.333 0.662 0.875 0.750 CB 0.896 F: 10 11.080 1.884 0.304 0.826 1.000 0.778 CB 1.134 10 residues pruned to eliminate duplicates G: 8 6.113 1.878 0.269 0.441 0.857 0.429 CB 1.202 H: 9 14.164 1.701 0.612 0.849 1.000 0.625 O 1.353 I: 10 10.201 1.940 0.439 0.599 0.889 0.889 CB 1.246 J: 9 8.234 1.926 0.099 0.719 0.750 0.750 CB 1.504 K: 17 10.841 1.832 0.666 0.444 0.875 0.500 CB 1.075 L: 19 8.101 1.763 0.216 0.462 0.778 0.611 CB 1.190 8 residues pruned to eliminate duplicates M: 13 11.023 1.517 0.620 0.864 1.000 0.667 CB 0.950 N: 10 9.561 1.914 0.539 0.541 0.889 0.667 CB 1.169 11 residues pruned to eliminate duplicates O: 10 9.201 1.908 0.572 0.605 0.778 0.667 CB 1.190 P: 15 9.861 1.623 0.619 0.559 0.786 0.429 CB 1.205 Q: 11 13.427 1.840 0.492 0.855 1.000 0.900 CB 1.141 R: 14 9.533 1.635 0.741 0.541 0.692 0.615 N 1.289 S: 13 8.895 1.772 0.720 0.393 0.917 0.500 CB 1.029 T: 8 2.337 1.641 -0.072 0.393 0.714 0.429 CB 0.909 U: 8 7.549 1.678 0.317 0.546 0.857 0.571 CB 1.439 V: 21 13.079 1.754 0.600 0.512 0.900 0.600 CB 1.144 16 residues pruned to eliminate duplicates W: 9 8.398 1.921 0.518 0.647 0.750 0.500 CB 1.184 13 residues pruned to eliminate duplicates X: 23 12.510 1.836 0.410 0.522 0.864 0.727 CB 1.168 Y: 10 11.331 1.938 0.511 0.687 1.000 0.778 CB 1.087 10 residues pruned to eliminate duplicates Z: 12 9.285 1.694 0.349 0.698 1.000 0.545 CB 1.022 14 residues pruned to eliminate duplicates Z: 8 4.743 1.686 0.046 0.578 0.857 0.571 CB 1.100 Z: 14 6.862 1.817 0.243 0.527 0.769 0.692 CB 1.066 Z: 13 14.627 1.824 0.607 0.872 0.917 0.750 CB 1.145 Z: 17 8.466 1.744 0.189 0.501 0.812 0.562 CB 1.255 11 residues pruned to eliminate duplicates Z: 10 7.368 1.739 0.382 0.598 0.889 0.333 CB 1.047 Z: 10 11.081 1.766 0.643 0.684 0.778 0.667 N 1.382 Z: 13 9.307 1.814 0.259 0.482 0.917 0.417 CB 1.307 13 residues pruned to eliminate duplicates Z: 8 10.893 1.755 0.413 0.755 1.000 0.714 CB 1.323 Z: 11 10.917 1.843 0.399 0.542 0.900 0.700 CB 1.428 11 residues pruned to eliminate duplicates Z: 18 17.877 1.854 0.388 0.874 0.941 0.765 CB 1.303 11 residues pruned to eliminate duplicates Z: 6 6.585 1.807 0.411 0.810 0.800 0.800 CB 1.103 Z: 19 8.200 1.717 0.419 0.303 0.833 0.444 CB 1.185 19 residues pruned to eliminate duplicates Z: 17 6.760 1.715 0.631 0.411 0.688 0.438 CB 0.965 Z: 11 9.603 1.631 0.904 0.724 0.800 0.400 CB 0.998 8 residues pruned to eliminate duplicates Z: 15 9.454 1.768 0.244 0.412 0.929 0.500 CB 1.357 9 residues pruned to eliminate duplicates Z: 19 16.822 1.821 0.533 0.639 0.944 0.778 CB 1.320 8 residues pruned to eliminate duplicates Z: 9 10.609 1.611 0.621 0.831 0.875 0.750 CB 1.234 9 residues pruned to eliminate duplicates Z: 9 6.743 1.818 0.883 0.404 0.625 0.500 N 1.233 Z: 8 8.483 1.964 0.321 0.557 1.000 0.714 CB 1.170 8 residues pruned to eliminate duplicates Z: 16 9.880 1.748 0.314 0.491 0.867 0.533 CB 1.293 14 residues pruned to eliminate duplicates Z: 16 5.066 1.739 0.422 0.186 0.800 0.533 CB 0.964 Z: 10 7.467 1.518 0.610 0.790 0.889 0.556 CB 0.888 Z: 11 9.477 1.684 0.662 0.850 0.900 0.700 CB 0.881 Z: 9 9.385 1.684 0.389 0.829 0.875 0.875 N 1.219 Z: 11 7.671 1.571 0.394 0.480 0.900 0.600 CB 1.256 Z: 19 15.334 1.771 0.490 0.822 1.000 0.667 CB 1.036 18 residues pruned to eliminate duplicates Z: 10 7.367 1.642 0.374 0.552 0.778 0.667 CB 1.331 10 residues pruned to eliminate duplicates Z: 9 6.915 1.661 0.492 0.831 1.000 0.625 CB 0.741 6 residues pruned to eliminate duplicates Z: 8 10.058 1.739 0.555 0.635 1.000 0.714 CB 1.239 Z: 12 11.201 1.769 0.478 0.590 0.818 0.636 CB 1.448 Z: 11 7.835 1.465 0.569 0.489 1.000 0.500 CB 1.090 9 residues pruned to eliminate duplicates Z: 10 4.395 1.679 0.592 0.356 0.778 0.444 CB 0.823 5 residues pruned to eliminate duplicates Z: 10 6.365 1.689 0.592 0.501 0.667 0.667 CB 1.182 Z: 10 5.935 1.705 0.256 0.676 0.667 0.444 CB 1.178 Z: 10 10.582 1.710 0.436 0.871 1.000 1.000 CB 1.048 12 residues pruned to eliminate duplicates Z: 9 7.777 1.673 0.235 0.808 0.875 0.750 CB 1.163 9 residues pruned to eliminate duplicates Z: 7 13.398 2.021 1.073 0.749 0.833 0.833 CB 1.255 7 residues pruned to eliminate duplicates Z: 11 8.119 1.923 0.248 0.665 0.900 0.800 CB 1.020 11 residues pruned to eliminate duplicates Z: 33 12.407 1.801 0.360 0.508 0.781 0.406 CB 1.137 39 residues pruned to eliminate duplicates Z: 6 2.067 1.670 0.423 0.292 0.400 0.400 CB 1.228 Z: 11 13.278 1.571 0.379 0.894 1.000 0.900 CB 1.390 11 residues pruned to eliminate duplicates Z: 10 8.315 1.685 0.902 0.519 0.667 0.444 N 1.273 Z: 19 20.625 1.860 0.688 0.825 0.944 0.611 CB 1.237 19 residues pruned to eliminate duplicates Z: 20 10.013 1.596 0.484 0.437 0.789 0.421 CB 1.311 23 residues pruned to eliminate duplicates Z: 9 8.454 1.763 0.387 0.640 0.875 0.750 CB 1.226 7 residues pruned to eliminate duplicates Z: 25 10.877 1.661 0.648 0.405 0.875 0.542 CB 1.025 10 residues pruned to eliminate duplicates Z: 6 2.954 1.456 0.281 0.558 0.800 0.600 N 0.837 Z: 19 20.983 1.835 0.540 0.884 1.000 0.667 CB 1.266 19 residues pruned to eliminate duplicates Z: 23 10.181 1.736 0.412 0.588 0.773 0.591 CB 1.054 21 residues pruned to eliminate duplicates Z: 19 20.311 1.693 0.827 0.618 0.944 0.778 CB 1.466 Z: 6 8.319 1.955 0.533 0.738 1.000 0.600 CB 1.002 Z: 7 3.563 1.497 0.811 0.244 0.667 0.333 N 1.082 Z: 8 8.380 1.930 0.190 0.764 0.857 0.857 CB 1.273 7 residues pruned to eliminate duplicates Z: 9 12.381 1.641 0.844 0.805 0.875 0.875 CB 1.267 9 residues pruned to eliminate duplicates Z: 13 9.947 1.778 0.529 0.451 0.833 0.500 N 1.332 15 residues pruned to eliminate duplicates Z: 14 15.789 1.778 0.460 0.811 0.923 0.692 CB 1.393 12 residues pruned to eliminate duplicates Z: 10 10.849 1.763 0.860 0.632 0.889 0.667 CB 1.095 8 residues pruned to eliminate duplicates Z: 12 14.516 1.781 0.450 0.895 1.000 0.727 CB 1.214 12 residues pruned to eliminate duplicates Z: 10 12.244 1.707 0.506 0.886 1.000 0.778 CB 1.145 Z: 9 12.901 1.718 0.426 0.904 1.000 1.000 O 1.325 9 residues pruned to eliminate duplicates 6 1.140 1.676 0.404 0.861 1.000 0.600 CB 0.159 ? Z: 6 10.533 1.877 0.582 0.787 1.000 0.400 CB 1.232 6 residues pruned to eliminate duplicates Z: 8 6.411 1.916 0.157 0.869 1.000 1.000 CB 0.798 8 residues pruned to eliminate duplicates Z: 12 14.344 1.687 0.534 0.906 0.909 0.909 CB 1.308 13 residues pruned to eliminate duplicates Z: 9 13.716 1.923 0.382 0.667 1.000 0.625 CB 1.564 12 residues pruned to eliminate duplicates Z: 14 11.880 1.858 0.512 0.628 0.923 0.692 CB 1.127 14 residues pruned to eliminate duplicates Z: 30 13.099 1.827 0.646 0.557 0.759 0.655 CB 1.009 32 residues pruned to eliminate duplicates Z: 8 2.110 1.481 0.224 0.388 0.857 0.429 CB 0.578 Z: 6 2.771 1.710 -0.109 0.336 0.800 0.400 CB 1.216 Z: 16 13.672 1.886 0.659 0.503 0.933 0.600 CB 1.205 17 residues pruned to eliminate duplicates Z: 12 12.764 1.667 0.639 0.868 1.000 0.909 CB 1.029 12 residues pruned to eliminate duplicates Z: 8 8.338 1.727 0.371 0.746 0.857 0.714 CB 1.247 Z: 22 12.771 1.707 0.680 0.520 0.857 0.619 CB 1.112 35 residues pruned to eliminate duplicates Z: 17 19.171 1.707 0.622 0.623 1.000 0.625 N 1.541 17 residues pruned to eliminate duplicates Z: 11 6.623 1.519 0.499 0.577 0.800 0.600 CB 1.068 Z: 18 8.739 1.760 0.622 0.393 0.765 0.529 CB 1.087 9 residues pruned to eliminate duplicates Z: 6 6.316 1.865 0.241 0.817 1.000 1.000 CB 0.927 4 residues pruned to eliminate duplicates Z: 16 10.172 1.620 0.586 0.850 0.933 0.667 CB 0.812 Z: 14 17.644 1.826 0.670 0.885 1.000 0.769 CB 1.158 14 residues pruned to eliminate duplicates Z: 9 4.573 1.795 0.352 0.341 0.750 0.375 CB 1.057 Z: 14 4.821 1.676 0.244 0.394 0.846 0.385 CB 0.848 12 residues pruned to eliminate duplicates Z: 12 8.043 1.686 0.486 0.578 0.909 0.636 CB 0.988 Z: 9 2.239 1.596 0.323 0.258 0.500 0.375 N 0.989 Z: 7 11.882 1.827 0.942 0.726 1.000 0.833 CB 1.115 7 residues pruned to eliminate duplicates Z: 9 5.841 1.572 0.191 0.594 0.875 0.500 CB 1.153 8 residues pruned to eliminate duplicates Z: 9 6.945 1.736 0.470 0.593 0.875 0.625 CB 1.006 9 residues pruned to eliminate duplicates Z: 20 20.635 1.730 0.591 0.895 0.947 0.842 CB 1.301 20 residues pruned to eliminate duplicates Z: 6 4.797 1.851 0.532 0.800 1.000 1.000 CB 0.582 6 residues pruned to eliminate duplicates Z: 11 5.263 1.465 0.686 0.316 0.700 0.400 CB 1.179 Z: 25 8.557 1.609 0.228 0.343 0.792 0.458 CB 1.324 25 residues pruned to eliminate duplicates Z: 13 16.787 1.847 0.724 0.684 0.917 0.667 CB 1.403 16 residues pruned to eliminate duplicates Z: 12 4.595 1.719 0.212 0.676 0.727 0.364 CB 0.777 7 residues pruned to eliminate duplicates Z: 9 7.467 1.734 0.283 0.858 1.000 0.750 CB 0.873 9 residues pruned to eliminate duplicates Z: 7 4.290 1.520 0.715 0.840 1.000 0.500 CB 0.501 7 residues pruned to eliminate duplicates Z: 6 2.468 1.494 -0.246 0.329 1.000 0.400 N 1.182 Z: 13 6.949 1.537 0.418 0.662 0.833 0.500 CB 0.951 Z: 9 3.947 1.637 0.299 0.400 0.750 0.500 CB 0.972 Z: 13 11.620 1.706 0.426 0.873 0.833 0.750 CB 1.205 10 residues pruned to eliminate duplicates Z: 16 19.125 1.725 0.751 0.616 0.933 0.733 CB 1.569 17 residues pruned to eliminate duplicates Z: 11 8.969 1.748 0.577 0.517 0.800 0.600 CB 1.265 12 residues pruned to eliminate duplicates Z: 20 19.835 1.756 0.494 0.844 1.000 0.684 CB 1.291 20 residues pruned to eliminate duplicates Z: 6 3.408 1.603 0.796 0.674 0.800 0.600 CB 0.564 Z: 9 11.540 1.597 0.438 0.773 1.000 0.750 CB 1.396 9 residues pruned to eliminate duplicates Z: 9 4.293 1.657 0.316 0.289 0.750 0.375 CB 1.177 9 residues pruned to eliminate duplicates Z: 7 3.176 1.595 0.287 0.770 0.667 0.667 CB 0.747 Z: 9 5.951 1.649 0.122 0.746 0.875 0.500 CB 1.042 8 residues pruned to eliminate duplicates Z: 17 10.043 1.695 0.496 0.785 0.750 0.688 CB 1.027 12 residues pruned to eliminate duplicates Z: 9 12.725 1.737 0.562 0.711 1.000 0.375 O 1.370 8 residues pruned to eliminate duplicates Z: 11 7.092 1.711 0.141 0.592 0.800 0.700 CB 1.316 11 residues pruned to eliminate duplicates 6 0.807 1.469 0.551 0.365 0.800 0.400 CB 0.229 ? Z: 31 13.672 1.708 0.409 0.455 0.900 0.467 CB 1.206 26 residues pruned to eliminate duplicates Z: 9 11.102 1.845 0.399 0.809 1.000 1.000 CB 1.162 Z: 12 15.747 1.680 0.874 0.704 0.818 0.818 N 1.531 12 residues pruned to eliminate duplicates Z: 27 9.506 1.588 0.466 0.337 0.769 0.308 N 1.244 10 residues pruned to eliminate duplicates Z: 7 3.303 1.692 0.003 0.382 0.667 0.667 CB 1.351 7 residues pruned to eliminate duplicates Z: 11 5.114 1.508 0.353 0.380 0.900 0.400 CB 1.001 Z: 19 14.359 1.731 0.601 0.447 1.000 0.611 CB 1.289 19 residues pruned to eliminate duplicates Z: 11 6.419 1.315 0.272 0.706 1.000 0.800 O 1.006 Z: 16 16.312 1.712 0.708 0.620 0.867 0.600 CB 1.483 16 residues pruned to eliminate duplicates Z: 10 16.140 1.875 0.673 0.890 1.000 0.667 CB 1.234 9 residues pruned to eliminate duplicates Z: 17 10.546 1.699 0.361 0.433 0.875 0.438 CB 1.396 17 residues pruned to eliminate duplicates Z: 8 4.104 1.662 0.213 0.344 0.857 0.714 CB 1.063 8 residues pruned to eliminate duplicates Z: 7 4.189 1.588 0.233 0.773 1.000 0.667 CB 0.686 7 residues pruned to eliminate duplicates Z: 6 4.925 1.759 0.357 0.589 0.800 0.600 CB 1.059 Z: 9 10.059 1.991 0.258 0.600 1.000 0.750 CB 1.291 9 residues pruned to eliminate duplicates Z: 6 4.959 1.322 0.703 0.415 1.000 0.600 O 1.077 Z: 12 14.753 1.889 0.598 0.856 0.909 0.636 CB 1.195 12 residues pruned to eliminate duplicates Z: 11 7.993 1.771 0.480 0.479 0.800 0.400 CB 1.230 Z: 9 10.559 1.725 0.684 0.846 1.000 0.625 CB 0.955 10 residues pruned to eliminate duplicates Z: 15 10.534 1.581 0.448 0.813 0.857 0.571 CB 1.092 15 residues pruned to eliminate duplicates Z: 11 4.474 1.524 0.150 0.571 1.000 0.500 CB 0.754 8 residues pruned to eliminate duplicates Z: 6 4.419 1.556 0.676 0.481 0.600 0.600 N 1.288 Z: 8 9.828 1.872 0.484 0.626 0.857 0.714 CB 1.386 Z: 10 11.740 1.751 0.390 0.796 1.000 0.667 CB 1.241 10 residues pruned to eliminate duplicates Z: 11 6.046 1.544 0.570 0.438 0.800 0.700 CB 1.051 Z: 20 19.762 1.794 0.603 0.828 0.947 0.526 CB 1.254 20 residues pruned to eliminate duplicates Z: 8 2.639 1.527 0.300 0.332 0.714 0.429 CB 0.846 8 residues pruned to eliminate duplicates Z: 10 5.337 1.360 0.888 0.401 0.778 0.444 CB 0.989 Z: 7 5.343 1.692 0.230 0.721 1.000 0.500 CB 0.858 Z: 15 6.451 1.629 0.564 0.311 0.857 0.500 CB 0.973 15 residues pruned to eliminate duplicates Z: 6 3.828 1.635 0.942 0.297 0.600 0.400 CB 1.127 Z: 24 9.569 1.703 0.568 0.403 0.826 0.522 CB 1.002 24 residues pruned to eliminate duplicates Z: 10 8.156 1.593 0.473 0.824 0.778 0.667 CB 1.125 10 residues pruned to eliminate duplicates Z: 23 9.347 1.694 0.579 0.445 0.773 0.364 CB 1.019 25 residues pruned to eliminate duplicates Z: 18 11.257 1.649 0.440 0.626 0.882 0.765 CB 1.158 11 residues pruned to eliminate duplicates Z: 9 19.241 1.819 0.751 0.892 1.000 0.875 CB 1.534 9 residues pruned to eliminate duplicates Z: 7 5.263 1.516 0.331 0.591 0.833 0.500 CB 1.171 6 1.928 1.344 0.078 0.513 0.800 0.400 CB 0.734 ? 6 1.817 1.353 0.452 0.723 1.000 0.600 CB 0.338 ? Z: 8 9.603 1.731 0.720 0.885 1.000 0.857 CB 0.881 6 residues pruned to eliminate duplicates Z: 7 2.997 1.307 0.480 0.497 0.667 0.333 CB 0.951 7 residues pruned to eliminate duplicates Z: 15 17.122 1.775 0.542 0.877 1.000 0.714 CB 1.213 15 residues pruned to eliminate duplicates Z: 9 5.758 1.461 0.634 0.472 0.750 0.375 N 1.171 Z: 11 10.020 1.801 0.304 0.666 0.900 0.700 CB 1.285 11 residues pruned to eliminate duplicates Z: 6 9.911 1.727 0.618 0.785 1.000 0.800 CB 1.235 Z: 9 12.492 2.031 0.603 0.624 0.875 0.875 CB 1.379 10 residues pruned to eliminate duplicates Z: 27 13.234 1.743 0.599 0.442 0.808 0.577 CB 1.224 27 residues pruned to eliminate duplicates Z: 10 8.048 1.818 0.319 0.612 1.000 0.444 CB 1.006 13 residues pruned to eliminate duplicates Z: 15 6.061 1.727 0.596 0.383 0.714 0.429 CB 0.932 13 residues pruned to eliminate duplicates Z: 11 12.296 1.574 0.551 0.871 1.000 0.700 CB 1.162 11 residues pruned to eliminate duplicates Z: 8 8.111 1.603 0.640 0.479 1.000 0.429 CB 1.191 7 residues pruned to eliminate duplicates Z: 12 12.943 1.619 0.822 0.863 1.000 0.909 CB 0.971 12 residues pruned to eliminate duplicates Z: 11 10.819 1.831 0.616 0.524 0.900 0.800 CB 1.255 15 residues pruned to eliminate duplicates Z: 22 9.336 1.703 0.377 0.433 0.810 0.524 CB 1.150 22 residues pruned to eliminate duplicates Z: 13 7.105 1.811 0.242 0.548 0.917 0.750 CB 0.949 Z: 11 3.598 1.770 0.203 0.819 1.000 0.800 CB 0.405 Z: 14 6.343 1.662 0.667 0.491 0.692 0.538 CB 0.926 16 residues pruned to eliminate duplicates Z: 7 7.566 1.955 0.453 0.583 0.833 0.333 CB 1.204 7 residues pruned to eliminate duplicates Z: 12 16.156 1.622 0.830 0.705 0.909 0.818 N 1.498 12 residues pruned to eliminate duplicates Z: 13 10.985 1.795 0.665 0.511 0.750 0.583 CB 1.400 19 residues pruned to eliminate duplicates Z: 14 13.949 1.825 0.342 0.817 1.000 0.846 CB 1.200 14 residues pruned to eliminate duplicates Z: 7 6.501 1.650 0.572 0.632 0.833 0.500 CB 1.085 7 residues pruned to eliminate duplicates Z: 14 14.543 1.726 0.594 0.878 1.000 0.846 CB 1.063 14 residues pruned to eliminate duplicates Z: 8 9.028 1.568 0.622 0.589 1.000 0.571 N 1.232 Z: 18 21.162 1.819 0.736 0.914 0.941 0.765 CB 1.222 18 residues pruned to eliminate duplicates 6 1.072 1.261 0.618 0.846 1.000 0.800 CB 0.175 ? Z: 7 2.684 1.395 0.436 0.331 0.667 0.333 N 0.987 Z: 10 8.372 1.546 0.485 0.620 0.889 0.667 CB 1.221 10 residues pruned to eliminate duplicates Z: 10 6.142 1.796 -0.101 0.612 0.889 0.778 CB 1.282 Z: 10 7.842 1.674 1.007 0.830 0.889 0.778 CB 0.658 10 residues pruned to eliminate duplicates Z: 11 8.301 1.542 0.623 0.878 1.000 0.900 CB 0.761 11 residues pruned to eliminate duplicates Z: 13 13.993 1.777 0.439 0.855 1.000 0.667 CB 1.167 13 residues pruned to eliminate duplicates Z: 14 9.554 1.809 0.493 0.445 0.846 0.538 CB 1.227 11 residues pruned to eliminate duplicates Z: 8 6.350 1.556 0.524 0.803 1.000 0.429 CB 0.776 8 residues pruned to eliminate duplicates Z: 6 2.358 1.289 0.373 0.435 0.800 0.400 CB 0.797 Z: 13 6.987 1.709 0.544 0.413 0.833 0.667 CB 1.005 Z: 10 5.499 1.669 0.749 0.327 0.778 0.556 CB 0.976 10 residues pruned to eliminate duplicates Z: 12 12.590 1.742 0.531 0.658 0.909 0.818 CB 1.351 12 residues pruned to eliminate duplicates Z: 11 8.440 1.782 0.376 0.602 0.900 0.700 CB 1.098 11 residues pruned to eliminate duplicates Z: 13 7.264 1.520 0.326 0.787 0.833 0.583 CB 0.971 Z: 11 5.131 1.557 0.482 0.382 0.600 0.300 N 1.329 11 residues pruned to eliminate duplicates Z: 13 4.917 1.649 0.294 0.537 0.750 0.583 CB 0.855 Z: 9 6.173 1.583 0.732 0.818 1.000 0.875 CB 0.604 Z: 13 9.839 1.722 0.468 0.485 0.833 0.583 CB 1.369 2 residues pruned to eliminate duplicates Z: 6 4.176 1.300 0.632 0.804 0.800 0.800 N 0.843 Z: 15 11.305 1.660 0.595 0.592 0.929 0.643 CB 1.126 15 residues pruned to eliminate duplicates Z: 19 18.315 1.797 0.565 0.791 0.889 0.611 CB 1.338 19 residues pruned to eliminate duplicates Z: 24 8.817 1.757 0.486 0.428 0.652 0.478 CB 1.163 37 residues pruned to eliminate duplicates Z: 8 6.293 1.691 0.401 0.442 1.000 0.429 CB 1.065 Z: 11 4.899 1.687 0.342 0.479 0.700 0.700 CB 0.998 11 residues pruned to eliminate duplicates Z: 16 9.245 1.750 0.380 0.402 0.800 0.400 CB 1.370 11 residues pruned to eliminate duplicates Z: 6 5.449 1.752 0.368 0.422 0.800 0.800 O 1.379 3 residues pruned to eliminate duplicates Z: 11 4.306 1.461 0.400 0.328 0.700 0.300 CB 1.148 Z: 8 6.240 1.453 0.451 0.603 0.857 0.571 O 1.184 9 residues pruned to eliminate duplicates Z: 10 4.135 1.607 0.368 0.453 0.778 0.667 CB 0.845 Z: 6 3.280 1.343 0.013 0.610 0.800 0.600 O 1.213 6 1.681 1.552 0.224 0.448 0.400 0.400 CB 1.044 ? Z: 6 5.433 1.392 0.439 0.800 1.000 0.800 N 0.933 6 1.764 1.483 -0.079 0.371 0.600 0.400 CB 1.105 ? 6 1.896 1.585 -0.180 0.649 0.800 0.800 CB 0.710 ? Z: 6 2.356 1.380 0.464 0.290 0.800 0.600 CB 0.826 Z: 20 13.156 1.784 0.525 0.466 0.947 0.684 CB 1.213 19 residues pruned to eliminate duplicates 6 1.398 1.330 0.584 0.361 0.600 0.600 CB 0.575 ? Z: 7 4.780 1.562 0.095 0.841 1.000 1.000 CB 0.850 6 residues pruned to eliminate duplicates Z: 7 7.219 1.655 0.792 0.378 0.833 0.333 CB 1.358 6 residues pruned to eliminate duplicates Z: 7 4.274 1.643 0.452 0.579 0.833 0.667 CB 0.813 7 residues pruned to eliminate duplicates Z: 13 12.543 1.683 0.424 0.539 1.000 0.917 N 1.454 11 residues pruned to eliminate duplicates Z: 8 2.165 1.610 0.203 0.235 0.571 0.571 CB 1.006 Z: 6 6.199 1.550 0.541 0.793 1.000 0.800 CB 0.897 6 residues pruned to eliminate duplicates Z: 8 3.035 1.423 0.777 0.328 0.714 0.429 N 0.767 Z: 12 10.772 1.672 0.346 0.659 0.909 0.818 N 1.369 12 residues pruned to eliminate duplicates Z: 6 4.785 1.716 0.570 0.882 1.000 1.000 CB 0.574 6 residues pruned to eliminate duplicates Z: 8 2.820 1.469 0.356 0.445 0.571 0.429 CB 0.991 Z: 9 5.633 1.659 0.282 0.338 1.000 0.500 CB 1.118 9 residues pruned to eliminate duplicates Z: 6 2.613 1.510 0.023 0.378 0.800 0.600 CB 1.077 Z: 8 3.645 1.352 0.654 0.293 0.857 0.429 CB 0.907 Z: 8 3.087 1.131 0.411 0.673 0.857 0.714 O 0.728 Z: 10 6.870 1.496 0.716 0.641 0.778 0.667 CB 1.006 10 residues pruned to eliminate duplicates Z: 8 2.670 1.408 0.640 0.535 0.714 0.571 CB 0.591 8 residues pruned to eliminate duplicates Z: 7 4.421 1.455 0.894 0.332 0.833 0.667 CB 0.945 Z: 7 5.807 1.860 0.285 0.552 1.000 0.667 CB 0.943 Z: 12 10.093 1.827 0.158 0.833 1.000 0.818 CB 1.079 12 residues pruned to eliminate duplicates Z: 7 8.403 1.773 0.345 0.670 0.833 0.833 CB 1.476 Z: 9 3.232 1.566 0.179 0.187 0.750 0.500 N 1.200 Z: 19 18.284 1.736 0.599 0.874 0.944 0.667 CB 1.197 19 residues pruned to eliminate duplicates Z: 12 3.877 1.367 0.374 0.432 0.727 0.545 CB 0.918 10 residues pruned to eliminate duplicates Z: 10 4.967 1.666 0.399 0.727 0.889 0.556 CB 0.651 7 residues pruned to eliminate duplicates Z: 14 8.836 1.701 0.551 0.465 0.846 0.538 CB 1.137 14 residues pruned to eliminate duplicates Z: 18 16.641 1.796 0.697 0.791 0.882 0.353 CB 1.163 18 residues pruned to eliminate duplicates 6 0.999 1.436 -0.297 0.155 0.800 0.600 CB 0.844 ? Z: 15 10.956 1.670 0.547 0.818 0.714 0.429 CB 1.204 13 residues pruned to eliminate duplicates Z: 13 8.194 1.739 0.440 0.411 0.833 0.500 CB 1.244 13 residues pruned to eliminate duplicates Z: 14 11.813 1.598 0.619 0.597 0.923 0.769 O 1.251 15 residues pruned to eliminate duplicates Z: 6 3.172 1.506 0.497 0.565 0.600 0.400 N 0.985 Z: 6 6.187 1.668 0.407 0.458 1.000 0.600 CB 1.231 6 residues pruned to eliminate duplicates 6 1.793 1.233 0.135 0.351 1.000 0.800 C 0.673 ? Z: 11 5.586 1.529 0.659 0.695 0.800 0.500 CB 0.728 6 residues pruned to eliminate duplicates Z: 7 10.633 1.766 0.741 0.821 1.000 0.833 N 1.069 7 residues pruned to eliminate duplicates Z: 20 8.975 1.845 0.368 0.488 0.789 0.579 CB 1.046 20 residues pruned to eliminate duplicates Z: 6 4.810 1.624 0.350 0.542 0.800 0.600 CB 1.177 Z: 6 5.351 1.336 0.408 0.845 1.000 1.000 N 0.946 5 residues pruned to eliminate duplicates Z: 6 2.604 1.342 1.032 0.447 0.800 0.400 CB 0.564 Z: 11 4.982 1.464 0.364 0.742 0.900 0.600 CB 0.706 Z: 26 12.684 1.679 0.611 0.404 0.880 0.520 N 1.178 26 residues pruned to eliminate duplicates Z: 7 2.255 1.398 0.413 0.240 0.833 0.667 CB 0.755 Z: 6 2.158 1.281 0.068 0.297 0.800 0.400 CB 1.105 Z: 6 3.241 1.332 0.558 0.289 0.800 0.400 CB 1.107 6 residues pruned to eliminate duplicates Z: 9 5.271 1.659 0.358 0.617 0.875 0.875 CB 0.846 9 residues pruned to eliminate duplicates Z: 7 3.237 1.481 0.383 0.432 0.667 0.333 CB 1.038 7 residues pruned to eliminate duplicates Z: 10 10.685 1.712 0.525 0.894 1.000 0.889 CB 0.979 10 residues pruned to eliminate duplicates Z: 14 6.409 1.614 0.316 0.328 0.923 0.462 CB 1.095 14 residues pruned to eliminate duplicates Z: 8 2.546 1.387 0.701 0.367 0.857 0.571 CB 0.549 Z: 10 9.219 1.515 0.426 0.803 1.000 0.778 N 1.091 10 residues pruned to eliminate duplicates Z: 12 3.794 1.592 0.216 0.285 0.727 0.091 CB 1.035 Z: 10 5.444 1.502 0.292 0.593 0.889 0.333 CB 0.963 21 residues pruned to eliminate duplicates Z: 10 7.944 1.581 0.870 0.835 1.000 0.667 CB 0.671 10 residues pruned to eliminate duplicates Z: 7 2.849 1.474 0.214 0.250 0.833 0.667 CB 1.040 Z: 8 3.797 1.511 0.280 0.272 0.857 0.429 CB 1.121 Z: 15 6.339 1.687 0.538 0.463 0.714 0.214 CB 0.949 Z: 13 4.110 1.492 0.647 0.372 0.667 0.500 CB 0.831 13 residues pruned to eliminate duplicates Z: 10 12.206 1.602 0.609 0.900 1.000 0.778 CB 1.127 11 residues pruned to eliminate duplicates 6 1.695 1.344 0.799 0.327 0.600 0.400 CB 0.631 ? Z: 25 10.233 1.692 0.351 0.592 0.917 0.667 CB 0.912 25 residues pruned to eliminate duplicates Z: 8 4.503 1.579 0.485 0.450 1.000 0.714 CB 0.764 8 residues pruned to eliminate duplicates 8 1.735 1.424 0.388 0.218 0.571 0.143 CB 0.809 ? Z: 26 14.732 1.735 0.465 0.533 0.880 0.600 CB 1.275 18 residues pruned to eliminate duplicates Z: 17 10.385 1.699 0.470 0.527 0.938 0.375 CB 1.079 16 residues pruned to eliminate duplicates Z: 7 2.259 1.569 0.194 0.345 0.500 0.500 CB 1.165 Z: 17 6.488 1.547 0.311 0.337 0.875 0.625 CB 1.091 23 residues pruned to eliminate duplicates 6 1.383 1.383 0.016 0.105 0.800 0.200 CB 0.909 ? Z: 6 3.191 1.475 0.142 0.270 1.000 0.600 CB 1.100 Z: 9 2.777 1.412 0.515 0.406 0.625 0.250 CB 0.811 Z: 8 10.063 1.531 0.721 0.891 1.000 1.000 CB 1.038 8 residues pruned to eliminate duplicates Z: 6 3.676 1.917 0.428 0.463 0.800 0.200 CB 0.780 6 residues pruned to eliminate duplicates Z: 10 9.476 1.619 0.540 0.840 0.889 0.556 CB 1.063 10 residues pruned to eliminate duplicates Z: 18 6.189 1.652 0.494 0.357 0.706 0.471 CB 1.005 19 residues pruned to eliminate duplicates Z: 22 9.877 1.737 0.324 0.456 0.905 0.333 CB 1.083 27 residues pruned to eliminate duplicates Z: 9 5.829 1.592 0.265 0.489 0.875 0.375 N 1.182 Z: 6 2.735 1.340 0.850 0.288 0.800 0.200 CA 0.783 14 residues pruned to eliminate duplicates Z: 11 4.062 1.501 0.574 0.310 0.600 0.400 CB 1.119 11 residues pruned to eliminate duplicates Z: 8 6.281 1.606 0.166 0.663 1.000 0.714 CB 1.090 Z: 6 3.732 1.627 0.298 0.612 1.000 0.600 CB 0.710 Z: 8 4.195 1.307 0.771 0.583 0.857 0.571 CB 0.738 Z: 10 13.250 1.825 0.503 0.760 0.889 0.667 CB 1.438 10 residues pruned to eliminate duplicates Z: 7 2.722 1.395 0.148 0.670 0.667 0.667 CB 0.890 Z: 20 9.691 1.741 0.449 0.464 0.842 0.368 CB 1.085 20 residues pruned to eliminate duplicates Z: 7 6.081 1.533 0.185 0.694 1.000 0.833 N 1.145 7 residues pruned to eliminate duplicates Z: 8 5.293 1.566 0.825 0.326 0.714 0.286 N 1.186 Z: 6 3.568 1.357 0.249 0.526 0.800 0.600 C 1.147 Z: 6 2.144 1.271 0.770 0.300 0.800 0.400 CB 0.666 Z: 6 3.511 1.436 0.450 0.453 0.800 0.800 CB 0.989 Z: 7 3.553 1.334 0.680 0.316 0.667 0.500 O 1.189 Z: 10 4.294 1.558 0.097 0.443 0.778 0.556 O 1.141 5 residues pruned to eliminate duplicates 8 1.778 1.301 0.258 0.255 0.714 0.429 CB 0.761 ? Z: 6 2.094 1.636 0.649 0.236 0.600 0.400 CB 0.786 Z: 6 4.395 1.525 0.502 0.403 0.800 0.400 N 1.187 7 1.823 1.501 0.149 0.238 0.667 0.500 CB 0.877 ? Z: 20 7.560 1.645 0.383 0.351 0.789 0.474 CB 1.135 18 residues pruned to eliminate duplicates Z: 7 3.335 1.756 -0.071 0.822 1.000 0.833 CB 0.631 Z: 9 3.455 1.608 0.600 0.344 0.875 0.500 CB 0.643 7 residues pruned to eliminate duplicates Z: 16 9.985 1.731 0.536 0.464 0.933 0.600 CB 1.078 17 residues pruned to eliminate duplicates Z: 10 5.314 1.407 0.570 0.314 1.000 0.444 CB 0.985 6 residues pruned to eliminate duplicates Z: 8 7.160 1.548 0.203 0.796 1.000 0.571 CB 1.121 8 residues pruned to eliminate duplicates Z: 6 3.116 1.328 0.527 0.653 0.800 0.200 CB 0.745 Z: 7 2.978 1.397 -0.028 0.440 0.833 0.667 O 1.143 Z: 11 6.827 1.419 0.709 0.533 0.700 0.400 CB 1.231 9 residues pruned to eliminate duplicates Z: 10 9.330 1.995 0.208 0.601 1.000 0.778 CB 1.172 10 residues pruned to eliminate duplicates Z: 7 3.373 1.666 0.212 0.441 0.667 0.500 CB 1.088 7 residues pruned to eliminate duplicates 7 1.608 1.871 -0.230 0.442 0.833 0.500 CB 0.580 ? Z: 8 4.446 1.182 0.441 0.695 0.857 0.857 C 0.963 Z: 6 6.016 1.426 0.699 0.523 1.000 0.400 N 1.085 4 residues pruned to eliminate duplicates Z: 16 6.797 1.717 0.308 0.385 0.800 0.400 CB 1.104 16 residues pruned to eliminate duplicates Z: 8 2.119 1.446 0.455 0.196 0.571 0.286 CB 0.957 Z: 6 2.114 1.507 0.295 0.462 0.600 0.400 CB 0.840 Z: 14 5.755 1.610 0.422 0.436 0.769 0.538 CB 0.969 Using tripeptides from previous cycle as seeds Z: 6 6.200 1.499 0.623 0.454 1.000 0.200 N 1.194 7 residues pruned to eliminate duplicates Z: 6 4.317 1.488 0.635 0.345 1.000 0.400 CA 0.939 6 residues pruned to eliminate duplicates Z: 12 6.915 1.674 0.484 0.294 0.818 0.182 CB 1.291 12 residues pruned to eliminate duplicates Z: 12 6.648 1.690 0.463 0.384 0.909 0.545 CB 1.009 12 residues pruned to eliminate duplicates Z: 12 4.497 1.668 0.088 0.180 0.818 0.364 CB 1.342 12 residues pruned to eliminate duplicates Z: 17 8.508 1.635 0.259 0.513 0.812 0.375 CB 1.256 17 residues pruned to eliminate duplicates Z: 6 2.022 1.464 0.100 0.438 0.800 0.200 CB 0.749 5 residues pruned to eliminate duplicates 6 1.479 1.278 0.200 0.473 0.800 0.600 CA 0.554 ? Z: 6 4.002 1.396 0.638 0.441 0.800 0.600 N 1.039 6 residues pruned to eliminate duplicates Z: 6 2.825 1.637 0.065 0.364 0.800 0.400 CB 1.048 7 residues pruned to eliminate duplicates Z: 9 7.759 1.461 0.447 0.752 1.000 0.750 O 1.036 10 residues pruned to eliminate duplicates Z: 11 8.970 1.383 0.815 0.632 0.900 0.600 CB 1.109 9 residues pruned to eliminate duplicates Z: 7 9.844 1.414 1.150 0.849 0.833 0.833 N 1.176 7 residues pruned to eliminate duplicates Z: 9 8.084 1.381 0.732 0.851 0.875 0.875 O 1.010 9 residues pruned to eliminate duplicates Z: 11 4.383 1.389 0.622 0.280 0.800 0.400 N 0.986 11 residues pruned to eliminate duplicates Z: 11 3.028 1.474 0.094 0.316 0.600 0.200 N 1.213 11 residues pruned to eliminate duplicates Z: 7 7.554 1.627 0.686 0.614 0.833 0.500 N 1.212 7 residues pruned to eliminate duplicates Z: 6 6.682 1.677 0.637 0.587 0.800 0.800 CB 1.252 6 residues pruned to eliminate duplicates Z: 7 7.121 1.658 0.527 0.549 0.833 0.500 N 1.313 7 residues pruned to eliminate duplicates Z: 7 7.750 1.640 0.714 0.553 0.833 0.667 N 1.283 7 residues pruned to eliminate duplicates Z: 6 3.042 1.462 0.396 0.287 0.800 0.400 O 1.059 4 residues pruned to eliminate duplicates Z: 6 3.571 1.365 0.525 0.423 0.800 0.400 O 1.039 6 residues pruned to eliminate duplicates Z: 11 11.728 1.763 0.499 0.671 1.000 0.700 CB 1.199 11 residues pruned to eliminate duplicates Z: 10 12.493 1.826 0.413 0.844 1.000 0.889 CB 1.201 10 residues pruned to eliminate duplicates Z: 6 3.121 1.215 0.358 0.430 1.000 0.600 N 0.909 6 residues pruned to eliminate duplicates Z: 11 8.969 1.867 0.377 0.475 0.800 0.500 CB 1.415 17 residues pruned to eliminate duplicates Z: 11 3.570 1.452 0.297 0.664 0.600 0.400 CB 0.858 5 residues pruned to eliminate duplicates Z: 7 3.900 1.354 0.402 0.705 0.833 0.500 CB 0.835 7 residues pruned to eliminate duplicates Z: 6 4.305 1.404 0.539 0.473 1.000 1.000 CB 0.916 6 residues pruned to eliminate duplicates Z: 7 3.374 1.549 0.257 0.250 1.000 0.500 CB 0.943 7 residues pruned to eliminate duplicates Z: 12 2.850 1.348 0.481 0.179 0.727 0.182 CB 0.871 Z: 6 2.498 1.089 0.521 0.340 1.000 0.600 CB 0.804 6 residues pruned to eliminate duplicates Z: 11 10.891 1.700 0.859 0.659 0.700 0.600 N 1.343 11 residues pruned to eliminate duplicates Z: 12 8.409 1.647 0.655 0.545 0.727 0.455 N 1.224 12 residues pruned to eliminate duplicates Z: 20 7.146 1.719 0.143 0.323 0.789 0.421 CB 1.284 19 residues pruned to eliminate duplicates 6 1.561 1.436 -0.015 0.373 0.800 0.400 CB 0.707 ? Z: 6 5.192 1.604 1.098 0.251 0.800 0.400 CB 1.148 5 residues pruned to eliminate duplicates Z: 11 12.207 1.886 0.505 0.713 0.900 0.600 CB 1.246 14 residues pruned to eliminate duplicates Z: 15 13.637 1.690 0.590 0.856 1.000 0.786 CB 1.000 11 residues pruned to eliminate duplicates Z: 11 12.308 1.823 0.479 0.888 1.000 0.800 CB 1.040 11 residues pruned to eliminate duplicates Z: 15 14.967 1.847 0.514 0.518 1.000 0.786 CB 1.405 29 residues pruned to eliminate duplicates Z: 9 19.993 1.941 0.952 0.824 0.875 0.625 N 1.611 9 residues pruned to eliminate duplicates Z: 16 11.165 1.823 0.481 0.526 0.800 0.667 N 1.301 16 residues pruned to eliminate duplicates Z: 14 13.328 1.935 0.383 0.552 0.923 0.615 CB 1.423 14 residues pruned to eliminate duplicates Z: 16 10.964 1.850 0.408 0.464 0.867 0.533 CB 1.301 14 residues pruned to eliminate duplicates Z: 12 12.217 1.765 0.459 0.784 0.909 0.636 CB 1.226 12 residues pruned to eliminate duplicates Z: 19 13.109 1.685 0.549 0.630 0.889 0.556 N 1.178 19 residues pruned to eliminate duplicates Z: 20 14.282 1.750 0.578 0.628 0.947 0.579 CB 1.111 20 residues pruned to eliminate duplicates Z: 12 16.962 1.764 0.851 0.830 0.909 0.455 CB 1.295 13 residues pruned to eliminate duplicates Z: 13 12.464 1.678 0.946 0.773 0.833 0.583 CB 1.038 12 residues pruned to eliminate duplicates Z: 8 4.507 1.417 0.538 0.414 0.857 0.429 O 0.998 Z: 9 5.503 1.522 0.486 0.540 0.875 0.500 CB 0.945 9 residues pruned to eliminate duplicates Z: 11 5.596 1.666 0.370 0.524 0.900 0.700 CB 0.841 9 residues pruned to eliminate duplicates Z: 9 7.027 1.568 0.401 0.656 0.875 0.625 CB 1.118 9 residues pruned to eliminate duplicates Z: 10 6.708 1.677 0.475 0.539 0.889 0.556 CB 0.978 10 residues pruned to eliminate duplicates Z: 10 7.863 1.708 0.369 0.560 0.889 0.556 CB 1.190 10 residues pruned to eliminate duplicates Z: 10 8.331 1.711 0.381 0.619 1.000 0.778 CB 1.051 10 residues pruned to eliminate duplicates Z: 9 7.160 1.587 0.498 0.723 1.000 1.000 CB 0.870 9 residues pruned to eliminate duplicates Z: 10 6.408 1.714 0.428 0.408 0.889 0.111 CB 1.081 10 residues pruned to eliminate duplicates Z: 13 9.839 1.741 0.612 0.566 0.750 0.333 CB 1.266 13 residues pruned to eliminate duplicates Z: 21 10.604 1.729 0.401 0.520 0.850 0.500 CB 1.130 21 residues pruned to eliminate duplicates Z: 21 11.404 1.783 0.336 0.571 0.850 0.600 CB 1.177 11 residues pruned to eliminate duplicates Z: 13 10.008 1.743 0.270 0.685 0.833 0.417 CB 1.321 13 residues pruned to eliminate duplicates Z: 10 7.271 1.808 0.413 0.643 0.667 0.333 CB 1.245 10 residues pruned to eliminate duplicates Z: 8 4.242 1.754 0.453 0.669 0.429 0.286 CB 1.255 8 residues pruned to eliminate duplicates Z: 13 10.568 1.805 0.429 0.706 0.833 0.500 CB 1.177 13 residues pruned to eliminate duplicates Z: 11 9.294 1.819 0.453 0.694 0.800 0.500 CB 1.164 11 residues pruned to eliminate duplicates Z: 16 9.266 1.785 0.300 0.631 0.800 0.600 CB 1.139 16 residues pruned to eliminate duplicates Z: 17 10.724 1.745 0.386 0.582 0.875 0.500 CB 1.171 17 residues pruned to eliminate duplicates Z: 11 9.650 1.830 0.241 0.716 0.900 0.400 CB 1.227 11 residues pruned to eliminate duplicates Z: 14 6.539 1.590 0.313 0.392 0.846 0.615 CB 1.151 14 residues pruned to eliminate duplicates Z: 12 12.062 1.796 0.331 0.592 1.000 0.818 CB 1.394 12 residues pruned to eliminate duplicates Z: 14 8.972 1.753 0.221 0.452 0.923 0.462 CB 1.322 14 residues pruned to eliminate duplicates Z: 13 13.253 1.890 0.372 0.627 0.917 0.750 CB 1.428 13 residues pruned to eliminate duplicates Z: 11 16.455 1.970 0.692 0.668 1.000 0.700 CB 1.336 11 residues pruned to eliminate duplicates Z: 13 13.402 1.861 0.748 0.566 0.917 0.750 CB 1.218 13 residues pruned to eliminate duplicates Z: 13 13.386 1.944 0.542 0.541 1.000 0.750 CB 1.239 13 residues pruned to eliminate duplicates Z: 20 12.979 1.802 0.479 0.435 0.895 0.579 CB 1.335 15 residues pruned to eliminate duplicates Z: 7 3.861 1.490 0.449 0.251 0.833 0.667 N 1.167 7 residues pruned to eliminate duplicates Z: 18 11.120 1.830 0.385 0.385 1.000 0.588 CB 1.203 18 residues pruned to eliminate duplicates Z: 18 12.174 1.855 0.411 0.451 0.941 0.471 CB 1.260 18 residues pruned to eliminate duplicates Z: 23 9.924 1.738 0.408 0.382 0.864 0.455 CB 1.135 23 residues pruned to eliminate duplicates Z: 21 11.789 1.763 0.572 0.357 0.850 0.450 CB 1.306 21 residues pruned to eliminate duplicates Z: 6 2.245 1.653 0.351 0.275 0.600 0.400 CB 0.966 6 residues pruned to eliminate duplicates Z: 18 11.821 1.751 0.517 0.517 0.941 0.647 CB 1.127 18 residues pruned to eliminate duplicates Z: 6 2.298 1.319 0.509 0.318 0.600 0.600 CB 1.052 5 residues pruned to eliminate duplicates Z: 12 5.985 1.689 0.286 0.540 0.727 0.545 CB 1.098 12 residues pruned to eliminate duplicates Z: 22 13.526 1.802 0.668 0.531 0.905 0.667 CB 1.052 22 residues pruned to eliminate duplicates Z: 21 13.798 1.758 0.594 0.525 0.900 0.550 CB 1.193 21 residues pruned to eliminate duplicates Z: 23 14.746 1.771 0.613 0.631 0.909 0.727 CB 1.071 25 residues pruned to eliminate duplicates Z: 15 12.558 1.693 0.547 0.842 1.000 0.714 CB 0.955 18 residues pruned to eliminate duplicates Z: 13 10.520 1.851 0.223 0.805 1.000 0.833 CB 1.028 14 residues pruned to eliminate duplicates Z: 14 11.819 1.813 0.147 0.830 1.000 0.692 CB 1.185 14 residues pruned to eliminate duplicates Z: 25 20.991 1.852 0.608 0.708 1.000 0.625 CB 1.192 25 residues pruned to eliminate duplicates Z: 13 12.189 1.840 0.281 0.815 1.000 0.833 CB 1.135 13 residues pruned to eliminate duplicates Z: 13 13.084 1.853 0.497 0.798 0.917 0.833 CB 1.144 13 residues pruned to eliminate duplicates Z: 23 18.247 1.864 0.495 0.706 1.000 0.682 CB 1.158 23 residues pruned to eliminate duplicates Z: 11 5.126 1.712 0.449 0.430 0.800 0.600 CB 0.878 11 residues pruned to eliminate duplicates Z: 23 16.641 1.807 0.640 0.688 0.955 0.636 CB 1.056 23 residues pruned to eliminate duplicates Z: 24 13.439 1.683 0.610 0.677 0.913 0.609 CB 0.962 17 residues pruned to eliminate duplicates Z: 22 15.611 1.670 0.475 0.868 0.952 0.714 CB 1.061 21 residues pruned to eliminate duplicates Z: 19 11.541 1.697 0.489 0.809 0.889 0.611 CB 0.926 19 residues pruned to eliminate duplicates Z: 9 4.183 1.617 0.343 0.538 0.625 0.250 CB 1.049 9 residues pruned to eliminate duplicates Z: 25 11.435 1.674 0.479 0.598 0.833 0.542 CB 1.030 25 residues pruned to eliminate duplicates Z: 10 6.742 1.475 0.419 0.644 0.889 0.333 CB 1.056 8 residues pruned to eliminate duplicates Z: 24 15.776 1.619 0.567 0.843 0.913 0.652 CB 1.057 24 residues pruned to eliminate duplicates Z: 10 9.245 1.515 1.055 0.849 0.667 0.222 N 1.100 11 residues pruned to eliminate duplicates Z: 6 3.585 1.389 0.501 0.406 1.000 0.400 N 0.849 3 residues pruned to eliminate duplicates Z: 6 3.361 1.866 0.454 0.274 0.800 0.200 CB 0.894 8 residues pruned to eliminate duplicates Z: 7 6.307 1.460 0.596 0.518 1.000 0.667 CA 1.086 7 residues pruned to eliminate duplicates Z: 14 9.226 1.817 0.372 0.435 0.923 0.615 CB 1.189 14 residues pruned to eliminate duplicates Z: 15 7.679 1.718 0.253 0.380 0.929 0.429 CB 1.167 15 residues pruned to eliminate duplicates Z: 16 7.178 1.791 0.318 0.344 0.667 0.333 N 1.395 16 residues pruned to eliminate duplicates Z: 17 7.480 1.732 0.272 0.390 0.812 0.375 CB 1.174 17 residues pruned to eliminate duplicates Z: 18 7.175 1.635 0.315 0.386 0.824 0.412 CB 1.109 18 residues pruned to eliminate duplicates Z: 17 8.223 1.705 0.361 0.479 0.750 0.375 CB 1.207 17 residues pruned to eliminate duplicates Z: 17 6.520 1.693 0.260 0.312 0.812 0.375 CB 1.158 17 residues pruned to eliminate duplicates 9 2.000 1.456 0.497 0.286 0.375 0.250 CB 1.101 ? Z: 20 10.396 1.649 0.534 0.476 0.895 0.421 CB 1.080 20 residues pruned to eliminate duplicates Z: 17 10.984 1.783 0.407 0.576 0.812 0.438 CB 1.251 18 residues pruned to eliminate duplicates Z: 7 3.749 1.316 -0.069 0.826 1.000 0.667 N 0.941 7 residues pruned to eliminate duplicates Z: 10 4.177 1.516 0.027 0.535 0.778 0.333 N 1.111 10 residues pruned to eliminate duplicates Z: 9 7.117 1.482 0.427 0.624 0.875 0.625 O 1.210 9 residues pruned to eliminate duplicates Z: 9 7.172 1.529 0.581 0.725 0.750 0.625 CB 1.142 8 residues pruned to eliminate duplicates Z: 8 10.954 1.521 0.903 0.717 1.000 0.714 O 1.175 8 residues pruned to eliminate duplicates Z: 9 9.564 1.529 0.723 0.884 1.000 0.750 CB 0.928 9 residues pruned to eliminate duplicates Z: 8 9.450 1.546 0.954 0.825 0.857 0.857 CB 1.041 8 residues pruned to eliminate duplicates Z: 14 12.632 1.768 0.675 0.593 0.923 0.769 CB 1.172 14 residues pruned to eliminate duplicates Z: 13 10.363 1.805 0.812 0.578 0.917 0.500 CB 0.926 13 residues pruned to eliminate duplicates Z: 13 12.431 1.796 0.624 0.624 0.917 0.750 CB 1.194 13 residues pruned to eliminate duplicates Z: 12 9.763 1.831 0.356 0.519 0.909 0.364 CB 1.280 12 residues pruned to eliminate duplicates Z: 9 11.757 1.988 0.319 0.755 1.000 0.750 CB 1.264 9 residues pruned to eliminate duplicates Z: 12 8.101 1.827 0.438 0.604 0.818 0.636 CB 1.030 12 residues pruned to eliminate duplicates Z: 10 9.214 1.905 0.331 0.644 1.000 0.444 CB 1.059 10 residues pruned to eliminate duplicates Z: 10 6.372 1.746 0.396 0.410 0.778 0.444 CB 1.231 10 residues pruned to eliminate duplicates Z: 10 5.934 1.789 0.424 0.500 0.778 0.444 CB 0.998 10 residues pruned to eliminate duplicates Z: 22 6.918 1.728 0.448 0.335 0.810 0.429 CB 0.893 22 residues pruned to eliminate duplicates Z: 27 13.014 1.792 0.675 0.383 0.808 0.538 CB 1.193 40 residues pruned to eliminate duplicates Z: 7 7.229 1.510 0.889 0.553 1.000 0.833 CB 0.983 7 residues pruned to eliminate duplicates Z: 21 8.629 1.709 0.665 0.450 0.650 0.400 CB 1.098 21 residues pruned to eliminate duplicates Z: 12 10.055 1.803 0.569 0.542 0.909 0.727 CB 1.132 12 residues pruned to eliminate duplicates Z: 10 9.554 1.894 0.527 0.534 0.778 0.667 CB 1.369 10 residues pruned to eliminate duplicates Z: 9 12.659 1.913 0.799 0.646 0.875 0.750 CB 1.297 9 residues pruned to eliminate duplicates Z: 15 10.316 1.747 0.617 0.441 0.857 0.500 CB 1.210 15 residues pruned to eliminate duplicates Z: 17 10.685 1.851 0.550 0.588 0.750 0.625 CB 1.141 17 residues pruned to eliminate duplicates Z: 17 9.804 1.797 0.516 0.534 0.688 0.562 CB 1.266 17 residues pruned to eliminate duplicates Z: 7 2.538 1.764 0.241 0.535 0.667 0.333 CB 0.686 7 residues pruned to eliminate duplicates Z: 6 3.322 1.899 -0.251 0.608 0.800 0.400 CB 1.179 6 residues pruned to eliminate duplicates Z: 10 2.628 1.675 0.236 0.563 0.444 0.333 CB 0.896 10 residues pruned to eliminate duplicates Z: 17 11.105 1.708 0.659 0.552 0.875 0.500 CB 1.064 8 residues pruned to eliminate duplicates Z: 10 11.679 1.665 0.728 0.840 0.889 0.778 CB 1.137 10 residues pruned to eliminate duplicates Z: 12 5.352 1.595 0.315 0.487 0.818 0.455 CB 0.953 12 residues pruned to eliminate duplicates Z: 17 9.937 1.676 0.572 0.482 0.812 0.625 CB 1.182 28 residues pruned to eliminate duplicates Z: 13 7.531 1.525 0.410 0.743 1.000 0.667 CB 0.813 13 residues pruned to eliminate duplicates Z: 22 8.619 1.700 0.401 0.370 0.905 0.429 CB 1.004 22 residues pruned to eliminate duplicates Z: 18 8.230 1.697 0.407 0.530 0.941 0.471 CB 0.863 18 residues pruned to eliminate duplicates Z: 7 3.372 1.742 0.065 0.261 0.833 0.333 CB 1.170 7 residues pruned to eliminate duplicates Z: 7 3.634 1.687 0.539 0.416 0.667 0.667 CB 0.936 7 residues pruned to eliminate duplicates Z: 9 18.016 1.954 0.899 0.895 1.000 0.625 CB 1.230 10 residues pruned to eliminate duplicates Z: 10 16.185 1.866 0.839 0.863 1.000 0.778 CB 1.153 9 residues pruned to eliminate duplicates Z: 11 13.469 1.732 0.923 0.838 1.000 0.600 CB 0.956 11 residues pruned to eliminate duplicates Z: 10 17.818 1.874 1.077 0.906 0.889 0.444 CB 1.221 10 residues pruned to eliminate duplicates Z: 7 5.093 1.576 0.918 0.762 0.500 0.500 CB 1.090 7 residues pruned to eliminate duplicates Z: 6 3.888 1.655 0.709 0.361 0.600 0.400 N 1.189 6 residues pruned to eliminate duplicates Z: 11 11.703 1.760 0.752 0.706 0.900 0.900 CB 1.105 11 residues pruned to eliminate duplicates Z: 6 3.415 1.552 0.626 0.414 0.800 0.600 N 0.828 6 residues pruned to eliminate duplicates Z: 6 2.660 1.708 -0.066 0.472 0.800 0.000 CB 0.958 6 residues pruned to eliminate duplicates Z: 6 3.625 1.730 0.023 0.447 1.000 0.200 CB 0.967 6 residues pruned to eliminate duplicates 6 1.858 1.748 -0.002 0.784 0.800 0.200 CB 0.464 ? Z: 15 11.975 1.710 0.480 0.673 0.929 0.714 CB 1.162 15 residues pruned to eliminate duplicates Z: 21 15.019 1.697 0.441 0.831 1.000 0.650 CB 1.032 21 residues pruned to eliminate duplicates Z: 18 15.210 1.771 0.513 0.543 1.000 0.353 CB 1.320 18 residues pruned to eliminate duplicates Z: 17 11.405 1.732 0.601 0.464 0.875 0.312 CB 1.218 17 residues pruned to eliminate duplicates Z: 19 21.162 1.827 0.652 0.854 1.000 0.611 CB 1.221 19 residues pruned to eliminate duplicates Z: 20 21.056 1.809 0.560 0.832 1.000 0.737 CB 1.285 22 residues pruned to eliminate duplicates Z: 19 17.536 1.817 0.588 0.796 0.889 0.722 CB 1.243 19 residues pruned to eliminate duplicates Z: 19 21.216 1.861 0.660 0.835 0.944 0.611 CB 1.284 20 residues pruned to eliminate duplicates Z: 19 22.744 1.850 0.652 0.848 1.000 0.722 CB 1.301 19 residues pruned to eliminate duplicates Z: 15 18.098 1.803 0.731 0.841 0.857 0.500 CB 1.349 15 residues pruned to eliminate duplicates Z: 20 21.209 1.833 0.525 0.840 1.000 0.737 CB 1.299 20 residues pruned to eliminate duplicates Z: 19 21.418 1.869 0.510 0.819 1.000 0.667 CB 1.356 19 residues pruned to eliminate duplicates Z: 21 17.375 1.796 0.524 0.736 0.950 0.600 CB 1.210 21 residues pruned to eliminate duplicates Z: 20 18.022 1.792 0.623 0.758 0.947 0.421 CB 1.193 20 residues pruned to eliminate duplicates Z: 19 21.960 1.864 0.622 0.818 1.000 0.667 CB 1.300 19 residues pruned to eliminate duplicates Z: 15 16.790 1.742 0.578 0.755 0.929 0.714 CB 1.401 15 residues pruned to eliminate duplicates Z: 14 5.899 1.696 0.177 0.273 0.923 0.231 CB 1.148 14 residues pruned to eliminate duplicates Z: 21 11.487 1.833 0.378 0.367 0.950 0.500 CB 1.235 21 residues pruned to eliminate duplicates Z: 10 8.352 1.763 0.328 0.465 1.000 0.778 CB 1.232 10 residues pruned to eliminate duplicates Z: 16 8.204 1.627 0.274 0.397 0.933 0.600 CB 1.221 16 residues pruned to eliminate duplicates Z: 12 10.924 1.742 0.506 0.446 1.000 0.727 N 1.327 12 residues pruned to eliminate duplicates Z: 13 8.652 1.757 0.483 0.458 0.833 0.667 CB 1.200 13 residues pruned to eliminate duplicates Z: 20 8.165 1.511 0.540 0.303 0.947 0.474 N 1.058 18 residues pruned to eliminate duplicates Z: 6 5.158 1.426 0.619 0.469 1.000 0.600 CB 1.030 6 residues pruned to eliminate duplicates Z: 20 12.039 1.892 0.725 0.489 0.789 0.579 CB 1.084 20 residues pruned to eliminate duplicates Z: 17 10.423 1.896 0.524 0.503 0.938 0.562 CB 0.959 17 residues pruned to eliminate duplicates Z: 24 12.206 1.784 0.465 0.496 0.870 0.609 CB 1.124 24 residues pruned to eliminate duplicates Z: 15 9.901 1.863 0.435 0.522 0.786 0.643 CB 1.232 15 residues pruned to eliminate duplicates Z: 14 5.498 1.800 0.117 0.317 0.846 0.462 CB 1.097 14 residues pruned to eliminate duplicates Z: 14 5.723 1.855 0.191 0.352 0.846 0.308 CB 0.996 14 residues pruned to eliminate duplicates Z: 14 7.917 1.847 0.364 0.349 1.000 0.462 CB 1.027 14 residues pruned to eliminate duplicates Z: 13 7.347 1.864 0.477 0.396 0.833 0.333 CB 1.032 13 residues pruned to eliminate duplicates Z: 13 8.553 1.943 0.555 0.456 0.750 0.417 CB 1.140 13 residues pruned to eliminate duplicates Z: 14 8.300 1.890 0.339 0.585 1.000 0.615 CB 0.839 14 residues pruned to eliminate duplicates Z: 16 9.787 1.854 0.450 0.435 0.933 0.533 CB 1.077 16 residues pruned to eliminate duplicates Z: 19 10.318 1.779 0.514 0.541 0.889 0.556 CB 0.976 19 residues pruned to eliminate duplicates Z: 21 16.405 1.858 0.573 0.665 0.950 0.650 CB 1.134 21 residues pruned to eliminate duplicates Z: 22 16.842 1.827 0.620 0.636 0.952 0.714 CB 1.148 22 residues pruned to eliminate duplicates Z: 25 13.290 1.780 0.521 0.523 0.875 0.542 CB 1.120 25 residues pruned to eliminate duplicates Z: 22 15.343 1.806 0.437 0.613 0.952 0.667 CB 1.217 22 residues pruned to eliminate duplicates Z: 23 14.460 1.821 0.398 0.670 0.955 0.773 CB 1.084 23 residues pruned to eliminate duplicates Z: 24 14.976 1.766 0.482 0.620 0.913 0.652 CB 1.167 24 residues pruned to eliminate duplicates Z: 21 16.895 1.845 0.545 0.688 0.900 0.650 CB 1.240 21 residues pruned to eliminate duplicates Z: 19 16.169 1.876 0.473 0.702 1.000 0.778 CB 1.147 19 residues pruned to eliminate duplicates Z: 22 12.819 1.836 0.385 0.643 0.952 0.714 CB 1.010 22 residues pruned to eliminate duplicates Z: 21 16.867 1.867 0.663 0.625 0.900 0.600 CB 1.200 21 residues pruned to eliminate duplicates Z: 15 21.638 1.749 0.847 0.744 0.929 0.786 N 1.550 15 residues pruned to eliminate duplicates Z: 6 4.953 1.565 0.831 0.337 0.800 0.600 CA 1.154 6 residues pruned to eliminate duplicates Z: 16 19.236 1.704 0.741 0.656 0.933 0.800 N 1.552 16 residues pruned to eliminate duplicates Z: 16 20.107 1.755 0.862 0.611 0.933 0.733 CB 1.533 16 residues pruned to eliminate duplicates Z: 18 22.644 1.752 0.800 0.633 1.000 0.765 CB 1.537 18 residues pruned to eliminate duplicates Z: 6 5.087 1.230 1.037 0.461 1.000 0.800 O 0.944 6 residues pruned to eliminate duplicates Z: 16 23.543 1.755 1.000 0.619 1.000 0.867 CB 1.547 16 residues pruned to eliminate duplicates Z: 6 7.410 1.596 0.457 0.678 1.000 0.800 O 1.210 6 residues pruned to eliminate duplicates Z: 14 16.468 1.798 0.594 0.607 0.923 0.692 N 1.559 14 residues pruned to eliminate duplicates Z: 6 3.123 1.547 0.189 0.295 0.800 0.600 O 1.194 Z: 7 4.549 1.428 0.355 0.479 1.000 0.500 O 0.980 13 residues pruned to eliminate duplicates Z: 22 10.449 1.615 0.542 0.379 0.810 0.476 CB 1.287 22 residues pruned to eliminate duplicates Z: 28 15.875 1.604 0.725 0.422 0.852 0.444 CB 1.406 28 residues pruned to eliminate duplicates Z: 11 6.729 1.474 0.558 0.648 0.800 0.500 N 1.009 11 residues pruned to eliminate duplicates Z: 7 2.275 1.518 0.622 0.131 0.667 0.167 CB 0.896 7 residues pruned to eliminate duplicates Z: 15 6.409 1.595 0.362 0.549 0.786 0.357 CB 0.956 15 residues pruned to eliminate duplicates Z: 11 9.570 1.633 0.547 0.767 0.800 0.500 CB 1.182 11 residues pruned to eliminate duplicates Z: 11 10.041 1.546 0.753 0.790 0.800 0.600 CB 1.135 11 residues pruned to eliminate duplicates Z: 9 11.608 1.718 0.773 0.765 0.875 0.625 CB 1.217 9 residues pruned to eliminate duplicates Z: 12 12.027 1.566 0.646 0.871 0.909 0.909 CB 1.128 12 residues pruned to eliminate duplicates Z: 11 10.936 1.673 0.445 0.731 0.900 0.700 CB 1.291 10 residues pruned to eliminate duplicates Z: 11 11.740 1.509 0.707 0.901 1.000 0.800 N 1.028 11 residues pruned to eliminate duplicates Z: 7 3.679 1.481 0.382 0.309 1.000 0.333 CB 0.908 5 residues pruned to eliminate duplicates Z: 13 8.153 1.610 0.384 0.788 0.917 0.750 CB 0.895 13 residues pruned to eliminate duplicates Z: 8 4.145 1.538 0.200 0.575 1.000 0.429 CB 0.790 8 residues pruned to eliminate duplicates Z: 22 8.706 1.590 0.383 0.311 0.857 0.333 CB 1.243 11 residues pruned to eliminate duplicates Z: 15 9.171 1.659 0.582 0.811 0.929 0.786 CB 0.767 15 residues pruned to eliminate duplicates Z: 15 9.850 1.537 0.601 0.668 1.000 0.571 CB 0.916 15 residues pruned to eliminate duplicates Z: 16 8.322 1.553 0.475 0.663 1.000 0.533 CB 0.806 16 residues pruned to eliminate duplicates Z: 12 6.791 1.615 0.696 0.423 0.818 0.273 CB 0.990 12 residues pruned to eliminate duplicates Z: 18 9.315 1.536 0.667 0.634 0.882 0.647 CB 0.882 27 residues pruned to eliminate duplicates Z: 17 12.213 1.627 0.849 0.813 0.938 0.750 CB 0.824 17 residues pruned to eliminate duplicates Z: 8 4.519 1.552 0.470 0.666 0.714 0.143 CB 0.899 8 residues pruned to eliminate duplicates Z: 7 5.849 1.615 0.846 0.644 0.667 0.333 CB 1.050 7 residues pruned to eliminate duplicates Z: 11 6.238 1.573 0.971 0.504 0.700 0.500 N 0.905 11 residues pruned to eliminate duplicates Z: 14 7.127 1.643 0.967 0.753 0.692 0.538 CB 0.705 16 residues pruned to eliminate duplicates Z: 14 6.778 1.526 0.654 0.662 0.769 0.462 CB 0.833 14 residues pruned to eliminate duplicates Z: 10 2.027 1.587 0.416 0.238 0.556 0.111 CB 0.733 10 residues pruned to eliminate duplicates Z: 10 6.742 1.738 0.443 0.433 0.778 0.556 CB 1.235 10 residues pruned to eliminate duplicates Z: 9 9.498 1.835 0.664 0.518 0.750 0.625 CB 1.441 9 residues pruned to eliminate duplicates Z: 8 4.520 1.734 0.236 0.435 0.714 0.714 CB 1.194 8 residues pruned to eliminate duplicates Z: 9 7.808 1.701 0.384 0.423 0.875 0.625 CB 1.452 9 residues pruned to eliminate duplicates Z: 9 8.755 1.750 0.587 0.508 0.750 0.500 CB 1.475 9 residues pruned to eliminate duplicates Z: 17 7.639 1.691 0.488 0.320 0.812 0.562 CB 1.139 15 residues pruned to eliminate duplicates Z: 6 3.427 1.274 0.603 0.379 0.800 0.600 CA 1.067 6 residues pruned to eliminate duplicates Z: 13 8.165 1.756 0.596 0.396 0.833 0.500 CB 1.127 13 residues pruned to eliminate duplicates Z: 12 7.540 1.804 0.644 0.360 0.727 0.545 CB 1.225 12 residues pruned to eliminate duplicates Z: 15 6.807 1.762 0.491 0.346 0.786 0.500 CB 1.042 15 residues pruned to eliminate duplicates Z: 7 2.064 1.556 0.229 0.195 0.500 0.333 O 1.268 7 residues pruned to eliminate duplicates Z: 8 2.301 1.114 0.939 0.312 0.571 0.429 CB 0.868 8 residues pruned to eliminate duplicates Z: 7 6.971 1.897 0.678 0.580 1.000 0.833 CB 0.828 9 residues pruned to eliminate duplicates Z: 6 5.803 1.592 0.607 0.257 1.000 0.400 O 1.341 6 residues pruned to eliminate duplicates Z: 6 3.494 1.450 0.489 0.429 1.000 0.800 N 0.779 5 residues pruned to eliminate duplicates Z: 13 14.062 1.886 0.543 0.788 0.833 0.750 CB 1.299 13 residues pruned to eliminate duplicates Z: 36 15.883 1.800 0.658 0.566 0.829 0.686 CB 1.019 35 residues pruned to eliminate duplicates Z: 12 13.233 1.860 0.257 0.889 0.909 0.909 CB 1.351 12 residues pruned to eliminate duplicates Z: 26 13.415 1.801 0.496 0.532 0.840 0.400 CB 1.149 25 residues pruned to eliminate duplicates Z: 14 15.373 1.832 0.559 0.878 1.000 0.769 CB 1.083 14 residues pruned to eliminate duplicates Z: 13 14.505 1.781 0.639 0.658 0.833 0.583 CB 1.486 13 residues pruned to eliminate duplicates Z: 11 15.063 1.901 0.760 0.836 0.800 0.600 CB 1.331 11 residues pruned to eliminate duplicates Z: 11 16.046 1.936 0.542 0.787 1.000 0.600 CB 1.321 11 residues pruned to eliminate duplicates Z: 11 14.205 1.867 0.748 0.854 0.800 0.700 CB 1.270 11 residues pruned to eliminate duplicates Z: 11 13.428 1.955 0.504 0.757 0.800 0.600 CB 1.437 11 residues pruned to eliminate duplicates Z: 19 15.682 1.812 0.570 0.602 0.889 0.500 CB 1.326 19 residues pruned to eliminate duplicates Z: 14 12.730 1.868 0.577 0.547 0.769 0.385 CB 1.489 14 residues pruned to eliminate duplicates Z: 29 11.573 1.783 0.421 0.476 0.750 0.321 CB 1.180 29 residues pruned to eliminate duplicates Z: 27 14.298 1.759 0.499 0.532 0.808 0.500 CB 1.275 27 residues pruned to eliminate duplicates Z: 33 22.966 1.865 0.633 0.647 0.969 0.656 CB 1.201 33 residues pruned to eliminate duplicates Z: 10 4.710 1.588 0.372 0.397 0.889 0.556 N 0.903 10 residues pruned to eliminate duplicates Z: 10 11.536 1.682 0.682 0.886 1.000 0.667 CB 0.981 10 residues pruned to eliminate duplicates Z: 18 14.411 1.780 0.741 0.547 0.941 0.706 CB 1.145 18 residues pruned to eliminate duplicates Z: 10 9.478 1.616 0.798 0.858 0.889 0.778 CB 0.901 10 residues pruned to eliminate duplicates Z: 15 10.349 1.787 0.593 0.628 0.786 0.643 CB 1.097 15 residues pruned to eliminate duplicates Z: 42 18.812 1.822 0.447 0.576 0.854 0.537 CB 1.214 42 residues pruned to eliminate duplicates Z: 34 23.319 1.851 0.707 0.639 0.879 0.606 CB 1.284 34 residues pruned to eliminate duplicates Z: 18 10.993 1.768 0.496 0.523 0.824 0.588 CB 1.197 18 residues pruned to eliminate duplicates Z: 20 11.234 1.743 0.575 0.474 0.737 0.579 CB 1.308 20 residues pruned to eliminate duplicates Z: 15 14.268 1.738 0.687 0.614 0.929 0.571 CB 1.257 15 residues pruned to eliminate duplicates Z: 24 12.065 1.746 0.592 0.491 0.783 0.435 CB 1.167 24 residues pruned to eliminate duplicates Z: 22 15.471 1.777 0.728 0.500 0.905 0.571 CB 1.215 21 residues pruned to eliminate duplicates Z: 6 5.445 1.566 0.962 0.256 0.800 0.400 CB 1.310 6 residues pruned to eliminate duplicates Z: 11 8.175 1.903 0.590 0.430 0.800 0.300 CB 1.148 11 residues pruned to eliminate duplicates Z: 8 13.713 1.909 0.837 0.746 0.857 0.714 CB 1.384 8 residues pruned to eliminate duplicates Z: 7 6.446 1.999 0.445 0.704 0.667 0.667 CB 1.135 7 residues pruned to eliminate duplicates Z: 11 4.703 1.885 0.398 0.467 0.600 0.300 CB 0.973 11 residues pruned to eliminate duplicates Z: 14 5.704 1.733 0.477 0.366 0.615 0.538 CB 1.160 14 residues pruned to eliminate duplicates Z: 10 10.166 1.973 0.471 0.639 0.778 0.667 CB 1.318 10 residues pruned to eliminate duplicates Z: 11 11.288 2.013 0.563 0.596 0.700 0.600 CB 1.479 11 residues pruned to eliminate duplicates Z: 11 8.863 1.920 0.596 0.590 0.700 0.600 CB 1.199 11 residues pruned to eliminate duplicates Z: 11 10.212 1.847 0.679 0.638 0.900 0.700 CB 1.017 11 residues pruned to eliminate duplicates Z: 41 20.861 1.845 0.552 0.574 0.875 0.600 CB 1.226 41 residues pruned to eliminate duplicates Z: 11 8.755 1.977 0.327 0.600 0.700 0.700 CB 1.371 11 residues pruned to eliminate duplicates Z: 12 7.535 1.863 0.291 0.500 0.727 0.545 CB 1.299 12 residues pruned to eliminate duplicates Z: 9 12.183 2.065 0.389 0.711 0.875 0.875 CB 1.417 9 residues pruned to eliminate duplicates Z: 6 3.246 1.603 0.402 0.111 0.800 0.400 C 1.321 Z: 6 4.535 1.455 0.493 0.493 1.000 0.800 CB 0.940 Z: 10 10.584 1.807 0.133 0.600 1.000 0.778 CB 1.566 10 residues pruned to eliminate duplicates Z: 11 8.704 1.882 0.144 0.462 0.800 0.300 CB 1.661 11 residues pruned to eliminate duplicates Z: 10 9.078 1.893 0.159 0.595 0.778 0.778 CB 1.619 10 residues pruned to eliminate duplicates Z: 11 9.437 1.849 0.246 0.513 0.900 0.600 CB 1.421 11 residues pruned to eliminate duplicates Z: 12 9.591 1.812 0.389 0.436 0.818 0.455 CB 1.501 12 residues pruned to eliminate duplicates Z: 13 8.365 1.829 0.428 0.430 0.750 0.667 CB 1.325 13 residues pruned to eliminate duplicates Z: 13 9.803 1.796 0.502 0.382 0.833 0.500 CB 1.427 13 residues pruned to eliminate duplicates Z: 14 11.592 1.816 0.365 0.489 0.846 0.538 N 1.550 14 residues pruned to eliminate duplicates Z: 15 7.199 1.597 0.405 0.354 0.786 0.500 O 1.278 15 residues pruned to eliminate duplicates Z: 13 8.205 1.682 0.301 0.403 0.917 0.417 N 1.307 13 residues pruned to eliminate duplicates Z: 19 8.712 1.754 0.325 0.449 0.833 0.444 CB 1.118 19 residues pruned to eliminate duplicates Z: 21 14.819 1.821 0.490 0.599 0.850 0.650 CB 1.306 21 residues pruned to eliminate duplicates Z: 21 12.032 1.734 0.464 0.540 0.800 0.550 CB 1.273 21 residues pruned to eliminate duplicates Z: 20 15.185 1.788 0.578 0.601 0.895 0.684 CB 1.252 20 residues pruned to eliminate duplicates Z: 9 11.452 1.767 0.441 0.683 1.000 0.875 CB 1.344 9 residues pruned to eliminate duplicates Z: 28 17.134 1.815 0.596 0.583 0.852 0.741 CB 1.233 30 residues pruned to eliminate duplicates Z: 8 13.825 1.813 0.423 0.868 1.000 0.857 O 1.480 8 residues pruned to eliminate duplicates Z: 23 15.885 1.765 0.521 0.537 0.909 0.682 CB 1.339 23 residues pruned to eliminate duplicates Z: 17 14.093 1.878 0.539 0.541 0.938 0.562 CB 1.250 17 residues pruned to eliminate duplicates Z: 20 13.293 1.826 0.411 0.496 0.895 0.526 CB 1.329 20 residues pruned to eliminate duplicates Z: 18 14.090 1.810 0.646 0.518 0.882 0.647 CB 1.277 18 residues pruned to eliminate duplicates Z: 23 14.878 1.779 0.525 0.555 0.864 0.591 CB 1.283 23 residues pruned to eliminate duplicates Z: 18 15.506 1.838 0.597 0.531 1.000 0.588 CB 1.243 18 residues pruned to eliminate duplicates Z: 9 5.870 1.738 0.636 0.372 0.875 0.375 CB 0.957 9 residues pruned to eliminate duplicates Z: 24 20.542 1.823 0.799 0.560 0.913 0.783 CB 1.350 25 residues pruned to eliminate duplicates Z: 6 2.136 1.486 0.344 0.289 0.600 0.400 N 1.011 6 residues pruned to eliminate duplicates Z: 15 5.988 1.697 0.340 0.499 0.714 0.429 CB 0.987 12 residues pruned to eliminate duplicates Z: 14 8.741 1.440 0.657 0.768 0.923 0.538 CB 0.868 16 residues pruned to eliminate duplicates Z: 8 5.832 1.674 0.473 0.747 0.857 0.571 CB 0.836 8 residues pruned to eliminate duplicates Z: 12 6.282 1.694 0.084 0.610 0.909 0.455 CB 1.022 11 residues pruned to eliminate duplicates Z: 9 6.138 1.584 0.230 0.731 1.000 0.500 CB 0.904 9 residues pruned to eliminate duplicates Z: 7 5.160 1.636 0.329 0.682 0.833 0.667 CB 0.984 7 residues pruned to eliminate duplicates Z: 13 5.098 1.617 0.309 0.441 0.750 0.500 CB 0.985 13 residues pruned to eliminate duplicates Z: 14 5.666 1.522 0.202 0.476 0.923 0.385 CB 0.954 14 residues pruned to eliminate duplicates Z: 16 8.320 1.672 0.239 0.643 0.933 0.533 CB 0.972 17 residues pruned to eliminate duplicates Z: 12 5.282 1.554 0.548 0.704 0.727 0.545 CB 0.756 12 residues pruned to eliminate duplicates Z: 21 11.584 1.757 0.513 0.696 0.850 0.550 CB 0.958 20 residues pruned to eliminate duplicates Z: 7 4.020 1.231 1.069 0.774 1.000 0.667 CB 0.506 6 residues pruned to eliminate duplicates Z: 6 3.746 1.481 0.716 0.653 1.000 0.600 CB 0.572 5 residues pruned to eliminate duplicates 7 1.813 1.372 0.226 0.262 1.000 0.167 CB 0.578 ? Z: 8 6.731 1.515 0.900 0.586 0.714 0.571 O 1.140 8 residues pruned to eliminate duplicates Z: 12 11.742 1.789 0.883 0.564 0.818 0.727 CB 1.207 15 residues pruned to eliminate duplicates Z: 6 8.168 1.507 1.055 0.435 1.000 0.800 N 1.262 6 residues pruned to eliminate duplicates Z: 15 9.620 1.751 0.757 0.451 0.714 0.429 N 1.230 12 residues pruned to eliminate duplicates Z: 10 6.540 1.737 0.506 0.722 0.667 0.444 CB 1.023 10 residues pruned to eliminate duplicates Z: 25 11.677 1.666 0.662 0.500 0.833 0.375 CB 1.033 26 residues pruned to eliminate duplicates Z: 9 11.791 1.706 0.638 0.838 1.000 0.625 CB 1.115 9 residues pruned to eliminate duplicates Z: 12 6.695 1.641 0.307 0.610 0.727 0.364 CB 1.166 12 residues pruned to eliminate duplicates Z: 7 6.916 1.685 0.337 0.667 0.833 0.333 CB 1.290 7 residues pruned to eliminate duplicates Z: 9 5.485 1.714 0.488 0.546 0.625 0.250 CB 1.163 9 residues pruned to eliminate duplicates Z: 11 6.976 1.565 0.487 0.697 0.800 0.400 N 0.990 11 residues pruned to eliminate duplicates Z: 25 8.906 1.690 0.522 0.449 0.667 0.375 CB 1.117 25 residues pruned to eliminate duplicates Z: 13 8.381 1.539 0.503 0.574 0.917 0.333 N 1.063 13 residues pruned to eliminate duplicates Z: 36 16.370 1.727 0.455 0.614 0.914 0.629 CB 1.081 33 residues pruned to eliminate duplicates Z: 11 10.659 1.593 0.828 0.853 0.900 0.600 CB 0.950 11 residues pruned to eliminate duplicates Z: 9 4.801 1.619 0.499 0.516 0.750 0.500 CB 0.917 9 residues pruned to eliminate duplicates Z: 20 10.827 1.847 0.390 0.465 0.895 0.684 CB 1.121 20 residues pruned to eliminate duplicates Z: 20 11.392 1.828 0.615 0.405 0.842 0.579 CB 1.161 20 residues pruned to eliminate duplicates Z: 13 8.579 1.954 0.253 0.437 0.917 0.500 CB 1.177 13 residues pruned to eliminate duplicates Z: 8 10.980 2.002 0.330 0.793 1.000 0.714 CB 1.206 8 residues pruned to eliminate duplicates Z: 23 14.745 1.843 0.526 0.492 0.909 0.545 CB 1.240 23 residues pruned to eliminate duplicates Z: 9 5.799 1.878 0.154 0.560 0.875 0.750 CB 1.020 9 residues pruned to eliminate duplicates Z: 17 7.094 1.917 0.336 0.409 0.750 0.562 CB 1.016 17 residues pruned to eliminate duplicates Z: 14 8.926 1.925 0.450 0.505 0.846 0.538 CB 1.043 14 residues pruned to eliminate duplicates Z: 14 14.479 1.844 0.583 0.460 1.000 0.538 CB 1.432 14 residues pruned to eliminate duplicates Z: 14 11.993 1.843 0.527 0.471 0.923 0.692 CB 1.319 14 residues pruned to eliminate duplicates Z: 16 11.343 1.810 0.596 0.409 0.933 0.467 CB 1.194 16 residues pruned to eliminate duplicates Z: 24 13.104 1.844 0.417 0.460 0.913 0.478 CB 1.192 24 residues pruned to eliminate duplicates Z: 12 10.597 1.859 0.753 0.357 0.818 0.273 CB 1.398 12 residues pruned to eliminate duplicates Z: 24 14.156 1.857 0.397 0.500 0.913 0.609 CB 1.247 24 residues pruned to eliminate duplicates Z: 23 14.207 1.885 0.368 0.546 0.864 0.727 CB 1.301 23 residues pruned to eliminate duplicates Z: 22 13.797 1.887 0.473 0.506 0.857 0.714 CB 1.256 22 residues pruned to eliminate duplicates Z: 25 13.244 1.840 0.544 0.541 0.833 0.750 CB 1.097 25 residues pruned to eliminate duplicates Z: 24 13.758 1.814 0.424 0.536 0.913 0.609 CB 1.174 24 residues pruned to eliminate duplicates Z: 19 11.543 1.824 0.618 0.425 0.833 0.556 CB 1.196 19 residues pruned to eliminate duplicates Z: 10 5.701 1.394 0.353 0.434 0.889 0.667 CB 1.213 15 residues pruned to eliminate duplicates Z: 6 4.382 1.661 0.318 0.491 0.800 0.800 N 1.129 6 residues pruned to eliminate duplicates Z: 13 9.032 1.884 0.453 0.459 0.833 0.667 CB 1.192 13 residues pruned to eliminate duplicates Z: 14 9.906 1.821 0.361 0.533 0.846 0.692 CB 1.268 14 residues pruned to eliminate duplicates Z: 7 4.647 1.626 0.527 0.508 0.833 0.667 CB 0.910 608 residues left after pruning, divided into chains as follows: A: 9 B: 8 C: 9 D: 7 E: 11 F: 6 G: 11 H: 7 I: 13 J: 14 K: 12 L: 21 M: 12 N: 24 O: 24 P: 34 Q: 24 R: 19 S: 40 T: 31 U: 102 V: 13 W: 15 X: 15 Y: 61 Z: 50 Z: 16 CC for partial structure against native data = 28.65 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.469, Connect. = 0.707 for dens.mod. cycle 1 = 0.300, Contrast = 0.535, Connect. = 0.727 for dens.mod. cycle 2 = 0.300, Contrast = 0.609, Connect. = 0.754 for dens.mod. cycle 3 = 0.300, Contrast = 0.612, Connect. = 0.757 for dens.mod. cycle 4 = 0.300, Contrast = 0.618, Connect. = 0.760 for dens.mod. cycle 5 = 0.300, Contrast = 0.619, Connect. = 0.762 for dens.mod. cycle 6 = 0.300, Contrast = 0.622, Connect. = 0.764 for dens.mod. cycle 7 = 0.300, Contrast = 0.623, Connect. = 0.765 for dens.mod. cycle 8 = 0.300, Contrast = 0.624, Connect. = 0.767 for dens.mod. cycle 9 = 0.300, Contrast = 0.624, Connect. = 0.768 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2942 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 747 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 13.351 1.798 0.533 0.440 0.882 0.529 N 1.417 B: 12 10.948 1.723 0.600 0.598 0.909 0.636 CB 1.200 C: 8 12.608 2.035 0.588 0.649 1.000 0.714 CB 1.283 D: 11 14.342 1.801 0.427 0.830 1.000 0.600 CB 1.327 E: 22 9.714 1.682 0.315 0.438 0.905 0.714 CB 1.130 F: 6 13.495 2.063 0.423 0.776 1.000 0.800 CB 1.611 6 residues pruned to eliminate duplicates G: 8 14.380 1.953 0.603 0.820 0.857 0.571 CB 1.534 8 residues pruned to eliminate duplicates H: 10 13.774 1.659 0.479 0.862 1.000 0.667 CB 1.374 10 residues pruned to eliminate duplicates I: 21 12.051 1.741 0.539 0.489 0.850 0.450 CB 1.197 8 residues pruned to eliminate duplicates J: 9 17.326 1.955 0.658 0.778 1.000 0.750 CB 1.479 20 residues pruned to eliminate duplicates K: 9 8.888 1.935 0.819 0.687 0.875 0.875 CB 0.859 L: 9 8.149 1.949 0.280 0.364 0.875 0.625 CB 1.529 M: 9 10.561 1.809 0.837 0.558 0.750 0.625 CB 1.416 N: 20 10.755 1.715 0.515 0.477 0.789 0.474 CB 1.231 20 residues pruned to eliminate duplicates O: 6 5.733 2.003 0.128 0.544 0.800 0.600 CB 1.359 P: 7 17.395 1.927 0.816 0.876 1.000 1.000 N 1.475 7 residues pruned to eliminate duplicates Q: 6 3.132 1.803 0.145 0.595 0.800 0.800 CB 0.774 R: 8 3.726 1.857 0.067 0.491 0.714 0.571 CB 1.004 5 residues pruned to eliminate duplicates S: 9 8.073 1.626 0.407 0.692 0.875 0.750 CB 1.196 T: 13 7.910 1.790 0.256 0.459 0.833 0.417 CB 1.271 U: 7 12.380 2.043 0.449 0.704 1.000 0.833 CB 1.418 V: 10 5.673 1.579 0.210 0.782 0.778 0.667 CB 0.993 W: 6 4.135 1.652 0.132 0.606 0.800 0.800 CB 1.118 X: 9 10.443 1.907 0.700 0.844 0.875 0.750 CB 0.968 Y: 9 12.583 1.882 0.476 0.843 1.000 0.750 CB 1.192 Z: 9 4.863 1.530 0.262 0.356 1.000 0.500 O 1.041 9 residues pruned to eliminate duplicates Z: 10 14.035 1.825 0.539 0.606 1.000 0.778 CB 1.507 13 residues pruned to eliminate duplicates Z: 11 6.845 1.832 0.044 0.512 0.900 0.400 CB 1.243 Z: 6 8.744 1.798 0.428 0.596 1.000 0.600 CB 1.391 Z: 9 13.384 1.581 0.520 0.887 1.000 0.750 N 1.420 Z: 27 14.313 1.818 0.643 0.566 0.846 0.692 CB 1.043 16 residues pruned to eliminate duplicates Z: 19 19.371 1.768 0.536 0.851 1.000 0.778 CB 1.245 Z: 18 8.758 1.675 0.571 0.412 0.882 0.529 CB 1.004 Z: 16 8.564 1.794 0.394 0.425 0.867 0.467 CB 1.104 14 residues pruned to eliminate duplicates Z: 14 23.253 1.823 0.860 0.714 1.000 0.846 O 1.567 Z: 8 12.057 2.019 0.368 0.907 1.000 1.000 CB 1.173 9 residues pruned to eliminate duplicates Z: 28 13.694 1.806 0.395 0.488 0.889 0.630 CB 1.191 8 residues pruned to eliminate duplicates Z: 15 5.321 1.640 0.141 0.290 0.714 0.429 N 1.346 Z: 10 7.606 1.625 0.201 0.852 1.000 0.889 CB 0.961 8 residues pruned to eliminate duplicates 6 1.911 1.589 0.638 0.644 0.600 0.600 CB 0.479 ? 6 1.297 1.464 0.528 0.726 1.000 0.400 CB 0.211 ? Z: 11 8.043 1.770 0.238 0.534 1.000 0.700 CB 1.123 Z: 13 5.290 1.845 0.144 0.370 0.667 0.333 CB 1.247 11 residues pruned to eliminate duplicates Z: 19 20.020 1.828 0.601 0.785 0.889 0.556 CB 1.412 19 residues pruned to eliminate duplicates Z: 22 10.705 1.784 0.590 0.462 0.714 0.476 CB 1.198 5 residues pruned to eliminate duplicates Z: 10 15.870 1.700 0.782 0.883 1.000 0.889 CB 1.263 6 residues pruned to eliminate duplicates Z: 8 2.994 1.538 0.918 0.260 0.571 0.571 N 0.883 Z: 10 7.955 1.782 0.328 0.509 0.889 0.667 CB 1.250 8 residues pruned to eliminate duplicates Z: 11 6.211 1.559 0.604 0.798 1.000 0.700 CB 0.605 Z: 9 4.721 1.863 0.118 0.787 1.000 0.750 CB 0.623 Z: 11 7.456 1.627 0.617 0.365 1.000 0.600 CB 1.036 11 residues pruned to eliminate duplicates Z: 7 10.696 1.680 0.885 0.640 0.833 0.833 N 1.452 5 residues pruned to eliminate duplicates Z: 19 10.692 1.744 0.464 0.428 0.778 0.444 CB 1.366 12 residues pruned to eliminate duplicates Z: 11 16.180 1.694 0.822 0.828 1.000 0.800 CB 1.248 10 residues pruned to eliminate duplicates Z: 10 8.267 1.692 0.334 0.501 0.889 0.667 O 1.372 Z: 10 9.085 1.872 0.334 0.392 1.000 0.333 CB 1.361 10 residues pruned to eliminate duplicates Z: 6 9.704 2.033 0.303 0.785 0.800 0.800 CB 1.594 Z: 12 16.322 1.732 0.869 0.916 1.000 0.818 CB 1.073 Z: 12 16.864 2.017 0.569 0.590 0.909 0.636 CB 1.621 12 residues pruned to eliminate duplicates Z: 10 12.808 1.691 0.511 0.735 1.000 0.889 N 1.352 10 residues pruned to eliminate duplicates Z: 14 20.568 1.809 0.810 0.690 0.923 0.769 O 1.586 14 residues pruned to eliminate duplicates Z: 19 15.038 1.627 0.748 0.492 0.889 0.556 O 1.413 19 residues pruned to eliminate duplicates Z: 14 8.573 1.682 0.753 0.447 0.769 0.615 CB 1.107 Z: 7 3.127 1.591 0.634 0.376 0.667 0.667 CB 0.841 Z: 7 8.032 1.720 0.586 0.576 0.833 0.833 CB 1.340 Z: 14 4.518 1.763 0.169 0.258 0.846 0.308 CB 0.948 14 residues pruned to eliminate duplicates Z: 9 3.102 1.695 0.146 0.434 0.875 0.500 CB 0.691 6 residues pruned to eliminate duplicates Z: 7 3.142 1.579 0.495 0.288 0.667 0.333 CB 1.033 Z: 12 5.923 1.702 -0.047 0.538 0.909 0.455 CB 1.168 12 residues pruned to eliminate duplicates Z: 9 7.556 1.667 0.312 0.771 0.750 0.750 N 1.281 9 residues pruned to eliminate duplicates Z: 12 11.711 1.777 0.646 0.904 1.000 0.727 CB 0.860 12 residues pruned to eliminate duplicates Z: 6 4.437 1.845 0.311 0.523 0.800 0.600 CB 1.002 Z: 9 4.422 1.691 0.118 0.457 0.750 0.625 N 1.152 Z: 13 6.128 1.741 0.602 0.446 0.583 0.583 CB 1.149 Z: 6 2.145 1.683 -0.385 0.584 1.000 0.600 CB 0.855 Z: 11 13.892 1.743 0.901 0.608 0.800 0.600 N 1.496 Z: 11 14.506 1.742 0.568 0.727 1.000 0.800 CB 1.369 Z: 6 2.310 1.876 -0.200 0.411 0.800 0.600 CB 0.944 Z: 6 4.705 1.795 0.046 0.665 1.000 0.600 CB 0.962 Z: 14 7.003 1.763 0.528 0.499 0.846 0.615 CB 0.853 18 residues pruned to eliminate duplicates Z: 11 5.092 1.717 0.502 0.485 0.600 0.300 CB 1.057 11 residues pruned to eliminate duplicates Z: 15 7.764 1.896 0.210 0.629 0.929 0.714 CB 0.863 15 residues pruned to eliminate duplicates Z: 6 10.603 1.900 0.712 0.860 1.000 0.800 CB 1.072 Z: 11 11.937 1.813 0.399 0.649 0.900 0.800 CB 1.438 12 residues pruned to eliminate duplicates Z: 7 2.222 1.416 0.222 0.412 0.667 0.500 CB 0.862 Z: 11 12.016 1.831 0.374 0.771 1.000 0.900 CB 1.189 11 residues pruned to eliminate duplicates Z: 11 5.663 1.529 0.182 0.463 0.800 0.600 O 1.285 Z: 9 10.797 1.721 0.370 0.902 1.000 0.750 N 1.155 7 residues pruned to eliminate duplicates Z: 8 8.289 1.569 0.417 0.848 0.857 0.571 CB 1.220 Z: 10 6.563 1.430 0.547 0.452 0.889 0.667 CB 1.168 Z: 14 5.760 1.513 0.477 0.392 0.769 0.538 N 1.042 6 residues pruned to eliminate duplicates Z: 17 21.064 1.793 0.675 0.898 0.938 0.750 CB 1.338 17 residues pruned to eliminate duplicates Z: 7 4.760 1.810 0.295 0.544 0.667 0.667 CB 1.192 Z: 8 9.213 1.927 0.362 0.671 0.857 0.857 CB 1.322 Z: 14 14.497 1.871 0.546 0.612 1.000 0.692 CB 1.249 14 residues pruned to eliminate duplicates Z: 7 2.648 1.645 0.322 0.259 0.500 0.333 CB 1.309 Z: 8 5.389 1.611 0.480 0.676 0.857 0.429 CB 0.848 Z: 11 6.547 1.630 0.385 0.758 0.800 0.700 CB 0.911 11 residues pruned to eliminate duplicates Z: 10 9.127 1.632 0.650 0.844 1.000 0.889 CB 0.841 10 residues pruned to eliminate duplicates Z: 7 3.422 1.882 -0.122 0.447 1.000 0.500 CB 0.893 7 residues pruned to eliminate duplicates Z: 7 11.587 1.697 0.893 0.695 0.833 0.833 CB 1.479 7 residues pruned to eliminate duplicates Z: 11 5.885 1.843 0.124 0.601 0.900 0.500 CB 0.907 11 residues pruned to eliminate duplicates Z: 19 21.625 1.790 0.538 0.873 1.000 0.778 CB 1.348 19 residues pruned to eliminate duplicates 6 1.359 1.624 -0.118 0.414 0.800 0.400 CB 0.581 ? Z: 7 7.254 1.550 0.793 0.583 0.833 0.667 CB 1.181 Z: 11 11.930 1.725 0.438 0.766 0.900 0.600 CB 1.335 11 residues pruned to eliminate duplicates Z: 14 10.543 1.666 0.601 0.829 0.923 0.692 CB 0.894 14 residues pruned to eliminate duplicates Z: 8 11.783 1.740 0.491 0.798 1.000 0.571 N 1.323 8 residues pruned to eliminate duplicates Z: 12 10.749 1.729 0.400 0.862 1.000 0.818 CB 0.983 12 residues pruned to eliminate duplicates Z: 7 9.235 1.665 0.453 0.862 1.000 0.833 CB 1.144 Z: 13 13.372 1.809 0.838 0.788 0.917 0.667 CB 0.983 13 residues pruned to eliminate duplicates Z: 10 11.431 1.781 0.879 0.718 0.889 0.667 CB 1.051 10 residues pruned to eliminate duplicates Z: 20 14.549 1.735 0.465 0.617 0.895 0.579 CB 1.314 19 residues pruned to eliminate duplicates Z: 11 5.651 1.672 0.887 0.445 0.800 0.500 CB 0.749 Z: 8 3.945 1.597 0.209 0.512 0.714 0.571 CB 1.068 Z: 8 4.825 1.543 0.253 0.747 0.714 0.571 O 1.059 8 residues pruned to eliminate duplicates Z: 6 6.287 1.565 0.743 0.656 0.800 0.600 CB 1.114 Z: 7 3.737 1.579 0.236 0.396 0.667 0.333 CB 1.309 Z: 10 10.574 1.662 0.473 0.891 0.889 0.889 N 1.164 10 residues pruned to eliminate duplicates Z: 10 10.400 1.827 0.310 0.756 0.889 0.889 CB 1.297 10 residues pruned to eliminate duplicates Z: 8 12.875 1.905 0.640 0.862 1.000 0.429 CB 1.144 8 residues pruned to eliminate duplicates Z: 10 10.708 1.720 0.716 0.642 0.889 0.778 CB 1.191 10 residues pruned to eliminate duplicates Z: 9 3.474 1.227 0.452 0.349 1.000 0.500 CB 0.812 Z: 9 8.283 1.665 0.384 0.861 0.875 0.750 CB 1.068 9 residues pruned to eliminate duplicates Z: 10 11.093 1.674 0.845 0.862 1.000 0.667 CB 0.879 Z: 9 8.691 1.692 0.727 0.824 0.875 0.500 CB 0.908 9 residues pruned to eliminate duplicates Z: 10 6.869 1.775 0.489 0.454 0.667 0.444 N 1.362 10 residues pruned to eliminate duplicates Z: 9 4.681 1.792 0.164 0.481 0.875 0.500 CB 0.924 9 residues pruned to eliminate duplicates Z: 13 11.853 1.735 0.368 0.783 0.917 0.667 CB 1.226 11 residues pruned to eliminate duplicates Z: 9 7.689 1.790 0.849 0.429 0.625 0.500 N 1.415 9 residues pruned to eliminate duplicates Z: 8 3.154 1.367 0.412 0.337 0.857 0.857 N 0.861 Z: 11 9.811 1.656 0.654 0.749 0.900 0.700 CB 1.008 11 residues pruned to eliminate duplicates Z: 11 10.855 1.543 0.619 0.835 0.900 0.800 CB 1.144 11 residues pruned to eliminate duplicates Z: 10 7.454 1.459 0.594 0.677 1.000 0.556 CB 0.908 10 residues pruned to eliminate duplicates Z: 12 12.876 1.745 0.649 0.669 0.909 0.636 CB 1.269 12 residues pruned to eliminate duplicates Z: 11 7.663 1.739 -0.073 0.596 1.000 0.900 CB 1.372 5 residues pruned to eliminate duplicates Z: 21 7.707 1.650 0.496 0.384 0.800 0.500 CB 0.987 6 residues pruned to eliminate duplicates Z: 16 7.109 1.661 0.243 0.467 0.800 0.600 CB 1.149 Z: 13 7.507 1.732 0.432 0.491 0.750 0.667 CB 1.176 13 residues pruned to eliminate duplicates Z: 18 10.740 1.785 0.330 0.548 0.882 0.529 CB 1.187 8 residues pruned to eliminate duplicates Z: 7 10.714 1.740 0.551 0.866 1.000 0.833 CB 1.187 7 residues pruned to eliminate duplicates Z: 8 11.994 1.811 0.761 0.682 0.857 0.714 CB 1.403 9 residues pruned to eliminate duplicates Z: 11 7.181 1.522 0.263 0.729 0.800 0.600 CB 1.202 12 residues pruned to eliminate duplicates Z: 11 12.194 1.676 0.713 0.526 1.000 0.700 N 1.310 11 residues pruned to eliminate duplicates Z: 7 6.285 1.881 0.081 0.760 0.833 0.667 CB 1.202 Z: 13 6.639 1.713 0.420 0.308 0.833 0.417 CB 1.169 11 residues pruned to eliminate duplicates Z: 18 6.323 1.769 0.505 0.386 0.824 0.529 CB 0.790 6 residues pruned to eliminate duplicates Z: 12 14.226 1.804 0.693 0.907 1.000 0.818 CB 0.999 12 residues pruned to eliminate duplicates Z: 10 8.083 1.638 0.644 0.783 0.889 0.778 CB 0.878 6 residues pruned to eliminate duplicates Z: 15 18.040 1.828 0.701 0.605 0.929 0.714 N 1.511 15 residues pruned to eliminate duplicates Z: 12 14.273 1.688 0.434 0.898 1.000 0.818 CB 1.272 8 1.705 1.627 0.159 0.694 1.000 0.714 CB 0.286 ? Z: 7 10.158 2.122 0.514 0.861 1.000 1.000 CB 0.948 7 residues pruned to eliminate duplicates 6 1.153 1.374 0.683 0.312 1.000 0.400 CB 0.274 ? Z: 7 6.706 1.530 0.347 0.778 1.000 0.667 O 1.040 7 residues pruned to eliminate duplicates Z: 11 4.880 1.462 0.080 0.702 0.900 0.800 CB 0.903 Z: 19 25.591 1.764 0.924 0.646 1.000 0.778 O 1.550 14 residues pruned to eliminate duplicates Z: 6 2.446 1.490 0.138 0.398 0.800 0.800 CB 0.898 Z: 7 5.112 1.617 0.415 0.667 0.667 0.500 O 1.172 7 residues pruned to eliminate duplicates Z: 6 5.470 1.696 0.631 0.851 1.000 0.600 CB 0.654 6 residues pruned to eliminate duplicates Z: 13 6.894 1.680 0.351 0.477 0.750 0.583 CB 1.197 15 residues pruned to eliminate duplicates Z: 6 5.102 1.473 0.720 0.637 0.800 0.600 CB 0.990 6 residues pruned to eliminate duplicates Z: 14 5.793 1.595 0.560 0.832 1.000 0.769 CB 0.485 Z: 6 5.021 1.395 0.181 0.823 1.000 1.000 N 1.030 Z: 9 5.338 1.493 0.768 0.274 0.750 0.750 CB 1.232 Z: 12 14.382 1.691 0.495 0.924 1.000 0.909 CB 1.204 12 residues pruned to eliminate duplicates Z: 6 3.248 1.424 0.406 0.486 0.800 0.400 CB 0.920 Z: 6 3.420 1.393 0.094 0.442 1.000 0.600 CB 1.065 Z: 8 13.879 1.941 0.681 0.686 0.857 0.857 CB 1.582 8 residues pruned to eliminate duplicates Z: 7 3.375 1.419 0.093 0.576 1.000 0.667 CB 0.825 Z: 9 3.477 1.603 -0.046 0.761 0.750 0.750 CB 0.850 9 residues pruned to eliminate duplicates Z: 11 5.370 1.597 0.484 0.413 0.700 0.500 CB 1.121 Z: 7 2.943 1.301 0.497 0.353 0.833 0.500 CB 0.868 Z: 11 5.427 1.794 0.192 0.617 0.800 0.500 CB 0.898 6 residues pruned to eliminate duplicates Z: 10 11.435 1.480 0.876 0.788 0.889 0.778 CB 1.199 Z: 9 9.345 1.649 0.673 0.627 0.875 0.625 CB 1.215 9 residues pruned to eliminate duplicates Z: 14 7.215 1.640 0.568 0.366 0.692 0.462 N 1.298 14 residues pruned to eliminate duplicates Z: 6 4.939 1.574 0.266 0.432 1.000 0.600 CB 1.189 Z: 6 7.693 1.494 0.838 0.815 0.800 0.800 CA 1.191 6 residues pruned to eliminate duplicates Z: 14 9.782 1.634 0.375 0.543 0.846 0.615 O 1.368 13 residues pruned to eliminate duplicates Z: 13 8.003 1.827 0.418 0.455 0.833 0.667 CB 1.121 Z: 8 3.599 1.579 0.118 0.486 0.857 0.429 CB 0.912 Z: 8 4.826 1.653 0.662 0.767 0.857 0.286 CB 0.612 Z: 9 7.107 1.623 0.531 0.785 1.000 0.625 CB 0.786 5 residues pruned to eliminate duplicates Z: 11 9.614 1.713 0.541 0.414 1.000 0.500 CB 1.260 Z: 7 6.991 1.555 0.827 0.508 0.833 0.833 N 1.195 Z: 7 4.126 1.591 0.247 0.581 0.667 0.667 N 1.178 7 residues pruned to eliminate duplicates Z: 17 8.272 1.641 0.250 0.733 0.938 0.812 CB 0.872 Z: 9 6.324 1.652 0.088 0.530 1.000 0.500 CB 1.208 8 residues pruned to eliminate duplicates Z: 23 15.937 1.786 0.556 0.606 0.909 0.727 CB 1.216 23 residues pruned to eliminate duplicates Z: 8 3.055 1.356 0.393 0.293 0.714 0.429 N 1.079 Z: 6 3.408 1.378 0.268 0.367 1.000 0.600 CB 1.006 Z: 10 9.043 1.876 0.399 0.524 0.889 0.667 N 1.262 10 residues pruned to eliminate duplicates Z: 14 5.195 1.538 0.389 0.820 0.923 0.615 CB 0.554 14 residues pruned to eliminate duplicates Z: 10 6.060 1.658 0.379 0.530 0.889 0.667 CB 0.965 Z: 10 7.167 1.461 0.618 0.831 0.889 0.556 CB 0.854 Z: 7 6.732 1.648 0.593 0.575 0.833 0.667 CB 1.168 7 residues pruned to eliminate duplicates Z: 9 6.058 1.641 0.588 0.601 0.750 0.500 CB 0.995 Z: 7 7.931 1.714 0.440 0.877 1.000 1.000 CB 0.952 7 residues pruned to eliminate duplicates Z: 12 3.126 1.580 0.403 0.274 0.545 0.364 CB 1.008 Z: 14 10.546 1.641 0.654 0.768 0.769 0.385 CB 1.105 11 residues pruned to eliminate duplicates Z: 7 4.453 1.437 0.222 0.689 0.833 0.667 CB 1.045 Z: 13 10.072 1.724 0.459 0.540 0.833 0.750 CB 1.334 13 residues pruned to eliminate duplicates Z: 8 11.658 1.907 0.791 0.888 1.000 0.571 CB 0.929 8 residues pruned to eliminate duplicates Z: 11 3.424 1.492 0.347 0.411 0.700 0.600 CB 0.845 Z: 10 5.771 1.626 0.249 0.426 0.889 0.667 CB 1.152 11 residues pruned to eliminate duplicates Z: 22 9.128 1.653 0.524 0.401 0.714 0.524 CB 1.229 11 residues pruned to eliminate duplicates Z: 6 2.762 1.486 0.236 0.295 0.800 0.600 N 1.058 Z: 10 9.386 1.727 0.702 0.613 0.889 0.778 CB 1.076 10 residues pruned to eliminate duplicates Z: 9 4.223 1.943 -0.048 0.374 0.750 0.375 CB 1.232 9 residues pruned to eliminate duplicates Z: 7 2.365 1.480 0.496 0.786 0.833 0.500 CB 0.407 Z: 20 17.079 1.767 0.574 0.615 0.947 0.579 N 1.333 20 residues pruned to eliminate duplicates Z: 8 13.452 1.761 0.612 0.827 1.000 0.857 CB 1.349 17 residues pruned to eliminate duplicates Z: 10 7.102 1.725 0.283 0.542 0.889 0.556 CB 1.154 10 residues pruned to eliminate duplicates Z: 10 12.016 1.754 0.390 0.833 0.889 0.889 CB 1.387 10 residues pruned to eliminate duplicates Z: 6 2.799 1.274 0.284 0.476 0.800 0.200 N 0.980 Z: 18 6.812 1.559 0.331 0.185 0.882 0.353 CB 1.317 Z: 6 2.715 1.525 -0.080 0.578 0.800 0.600 CB 1.004 Z: 8 3.157 1.519 0.304 0.334 0.714 0.429 CB 1.011 Z: 13 8.824 1.506 0.724 0.445 0.833 0.667 CA 1.247 7 residues pruned to eliminate duplicates Z: 15 6.486 1.575 0.419 0.449 0.857 0.500 CB 0.954 12 residues pruned to eliminate duplicates Z: 11 2.400 1.461 0.251 0.170 0.700 0.200 CB 0.886 6 1.123 1.667 0.108 0.856 1.000 1.000 CB 0.201 ? Z: 8 5.332 1.754 0.685 0.655 1.000 0.857 CB 0.590 8 residues pruned to eliminate duplicates Z: 13 5.396 1.673 0.534 0.366 0.750 0.500 CB 0.935 13 residues pruned to eliminate duplicates Z: 6 4.975 1.463 0.404 0.592 0.800 0.600 O 1.240 6 residues pruned to eliminate duplicates Z: 7 5.503 1.808 -0.073 0.782 1.000 1.000 CB 1.046 7 residues pruned to eliminate duplicates Z: 10 9.334 1.779 0.322 0.734 0.889 0.778 CB 1.206 10 residues pruned to eliminate duplicates Z: 12 7.324 1.819 0.363 0.453 0.818 0.636 CB 1.142 Z: 6 3.383 1.209 0.529 0.490 0.800 0.400 CB 1.033 Z: 12 5.973 1.615 0.428 0.287 0.909 0.455 CB 1.092 12 residues pruned to eliminate duplicates Z: 9 8.719 1.749 0.478 0.617 0.750 0.750 O 1.423 9 residues pruned to eliminate duplicates Z: 10 2.292 1.572 0.141 0.169 0.556 0.333 CB 1.146 Z: 7 4.543 1.653 0.169 0.487 0.833 0.500 CB 1.167 Z: 6 2.752 1.424 0.580 0.264 1.000 0.400 CB 0.716 Z: 6 2.894 1.485 0.493 0.816 0.800 0.600 CB 0.554 6 residues pruned to eliminate duplicates Z: 9 7.878 1.636 0.846 0.369 0.875 0.750 CB 1.213 10 residues pruned to eliminate duplicates 10 1.922 1.499 -0.152 0.215 0.889 0.333 CB 0.793 ? Z: 16 5.924 1.618 0.274 0.224 0.867 0.533 CB 1.183 Z: 19 13.129 1.667 0.367 0.520 0.944 0.611 N 1.409 19 residues pruned to eliminate duplicates Z: 10 7.083 1.810 0.127 0.804 1.000 0.778 CB 0.888 23 residues pruned to eliminate duplicates Z: 9 2.982 1.335 0.163 0.215 0.875 0.375 CB 1.086 Z: 7 4.912 1.594 0.196 0.529 1.000 0.667 CB 1.022 Z: 13 4.980 1.495 0.511 0.406 0.833 0.500 CB 0.843 11 residues pruned to eliminate duplicates Z: 10 12.807 1.894 0.565 0.514 1.000 0.667 CB 1.420 10 residues pruned to eliminate duplicates Z: 6 2.685 1.681 0.406 0.332 0.800 0.400 CB 0.764 Z: 12 8.556 1.792 0.544 0.788 0.909 0.818 CB 0.797 12 residues pruned to eliminate duplicates Z: 11 4.323 1.615 0.379 0.394 0.600 0.400 CB 1.144 7 residues pruned to eliminate duplicates Z: 7 3.859 1.249 0.475 0.628 0.833 0.500 CB 0.911 Z: 13 9.483 1.607 0.720 0.399 1.000 0.667 CB 1.102 13 residues pruned to eliminate duplicates Z: 20 16.388 1.727 0.591 0.829 0.842 0.632 CB 1.223 20 residues pruned to eliminate duplicates Z: 7 5.519 1.542 0.516 0.553 0.833 0.667 N 1.099 7 residues pruned to eliminate duplicates Z: 10 4.843 1.519 0.405 0.334 0.778 0.333 CB 1.166 Z: 7 5.556 1.472 0.552 0.738 0.833 0.833 CB 0.962 Z: 6 2.849 1.823 0.187 0.528 1.000 0.600 CB 0.573 5 residues pruned to eliminate duplicates Z: 7 3.764 1.805 0.118 0.577 1.000 0.333 CB 0.707 Z: 18 9.339 1.612 0.750 0.381 0.765 0.412 CB 1.191 18 residues pruned to eliminate duplicates 9 1.911 1.279 0.437 0.232 0.750 0.500 CB 0.670 ? Z: 8 2.837 1.464 0.264 0.408 0.857 0.429 CB 0.744 Z: 9 9.966 1.816 0.286 0.795 0.875 0.625 CB 1.332 9 residues pruned to eliminate duplicates Z: 9 6.893 1.746 0.216 0.841 1.000 1.000 CB 0.856 6 1.630 1.118 0.639 0.378 0.600 0.600 C 0.755 ? Z: 11 3.717 1.541 0.620 0.169 0.700 0.200 CB 1.006 13 residues pruned to eliminate duplicates Z: 9 4.673 1.451 0.327 0.783 1.000 0.875 CB 0.669 Z: 7 2.886 1.577 0.854 0.442 0.500 0.333 CB 0.856 7 1.551 1.334 0.184 0.249 0.667 0.333 CB 0.803 ? Z: 7 6.515 1.614 0.940 0.569 0.833 0.833 CB 0.953 5 residues pruned to eliminate duplicates Z: 10 3.932 1.771 0.023 0.535 0.778 0.667 CB 0.898 Z: 7 2.342 1.567 0.336 0.422 0.667 0.667 CB 0.744 Z: 14 8.665 1.713 0.495 0.459 0.846 0.538 CB 1.156 13 residues pruned to eliminate duplicates Z: 9 3.198 1.396 0.429 0.298 0.625 0.625 CB 1.136 6 1.222 1.426 -0.301 0.199 0.800 0.600 CB 0.980 ? 7 1.962 1.396 0.184 0.271 0.667 0.333 CB 0.943 ? Z: 8 4.483 1.693 0.887 0.876 0.857 0.714 CB 0.450 8 residues pruned to eliminate duplicates Z: 6 4.687 1.609 0.722 0.284 0.800 0.600 N 1.206 6 residues pruned to eliminate duplicates Z: 6 3.099 1.095 0.604 0.773 0.800 0.400 CA 0.775 Z: 6 3.039 1.615 0.836 0.779 1.000 0.600 CB 0.358 Z: 9 5.514 1.471 0.260 0.375 0.875 0.375 O 1.373 12 residues pruned to eliminate duplicates Z: 11 6.455 1.810 0.176 0.509 0.700 0.700 CB 1.358 11 residues pruned to eliminate duplicates Z: 8 4.713 1.580 0.078 0.576 1.000 0.857 CB 0.972 6 1.894 1.275 0.272 0.431 1.000 0.600 CB 0.561 ? Z: 18 23.243 1.797 0.807 0.851 0.941 0.941 CB 1.366 19 residues pruned to eliminate duplicates Z: 8 4.939 1.455 0.369 0.539 0.857 0.857 CB 1.052 Z: 6 2.045 1.438 0.152 0.303 0.600 0.200 N 1.146 Z: 10 8.766 1.489 0.510 0.701 0.889 0.444 CB 1.218 7 residues pruned to eliminate duplicates Z: 10 5.901 1.738 0.656 0.628 0.889 0.778 CB 0.682 8 residues pruned to eliminate duplicates Z: 8 5.189 1.242 0.869 0.680 0.857 0.571 CB 0.836 7 residues pruned to eliminate duplicates Z: 14 10.152 1.789 0.536 0.632 0.923 0.769 CB 0.981 14 residues pruned to eliminate duplicates Z: 7 8.990 1.934 0.780 0.742 1.000 0.833 CB 0.859 7 residues pruned to eliminate duplicates Z: 7 5.416 1.695 0.137 0.524 1.000 0.833 CB 1.120 Z: 14 11.835 1.808 0.626 0.544 0.923 0.846 CB 1.158 16 residues pruned to eliminate duplicates Z: 21 12.987 1.700 0.544 0.505 0.950 0.650 CB 1.158 33 residues pruned to eliminate duplicates Z: 10 6.384 1.395 0.606 0.738 0.889 0.556 CB 0.863 10 residues pruned to eliminate duplicates Z: 9 11.796 1.717 0.771 0.638 0.875 0.625 CB 1.378 9 residues pruned to eliminate duplicates Z: 15 7.479 1.844 0.450 0.644 0.857 0.714 CB 0.762 15 residues pruned to eliminate duplicates Z: 7 2.650 1.548 -0.179 0.340 1.000 0.333 CB 1.013 Z: 6 3.245 1.313 0.759 0.511 0.600 0.200 O 1.036 Z: 7 7.685 1.723 0.453 0.788 0.833 0.500 CB 1.168 7 residues pruned to eliminate duplicates Z: 9 4.105 1.630 0.137 0.514 0.750 0.375 CB 1.030 Z: 10 9.872 1.758 0.435 0.639 0.889 0.778 CB 1.289 10 residues pruned to eliminate duplicates Z: 12 4.441 1.614 0.713 0.053 0.909 0.545 CB 0.963 Z: 11 6.718 1.662 0.633 0.560 0.900 0.600 CB 0.820 10 residues pruned to eliminate duplicates Z: 11 8.044 1.706 0.219 0.734 0.900 0.700 CB 1.102 11 residues pruned to eliminate duplicates Z: 11 6.539 1.582 0.109 0.854 1.000 0.700 CB 0.871 11 residues pruned to eliminate duplicates Z: 6 4.472 1.717 0.023 0.409 1.000 0.400 CB 1.253 6 residues pruned to eliminate duplicates 6 0.737 1.078 -0.278 0.523 0.600 0.400 N 0.689 ? Z: 8 3.844 1.433 0.311 0.337 0.857 0.571 N 1.078 Z: 10 8.398 1.600 0.366 0.739 0.889 0.667 CB 1.164 10 residues pruned to eliminate duplicates Z: 9 6.299 1.527 0.444 0.701 0.750 0.375 N 1.122 Z: 6 5.553 1.631 0.644 0.670 0.800 0.600 CB 0.990 7 residues pruned to eliminate duplicates Z: 6 2.305 1.340 0.456 0.398 0.600 0.600 CA 0.981 Z: 6 3.401 1.630 0.564 0.296 0.600 0.400 N 1.249 Z: 10 7.596 1.479 0.610 0.773 1.000 0.667 CB 0.836 9 residues pruned to eliminate duplicates Z: 15 4.788 1.566 0.125 0.507 0.786 0.500 CB 0.918 15 residues pruned to eliminate duplicates Z: 6 2.400 1.376 0.276 0.339 0.800 0.600 CB 0.911 Z: 9 4.874 1.780 0.229 0.529 0.750 0.750 CB 1.021 9 residues pruned to eliminate duplicates Z: 8 3.415 1.306 0.324 0.533 0.714 0.714 CB 1.012 Z: 8 7.979 1.460 0.811 0.655 0.857 0.429 CB 1.152 9 residues pruned to eliminate duplicates Z: 21 6.516 1.699 0.483 0.309 0.600 0.400 CB 1.191 21 residues pruned to eliminate duplicates Z: 16 7.551 1.681 0.417 0.372 0.733 0.400 CB 1.281 16 residues pruned to eliminate duplicates Z: 12 7.355 1.762 0.308 0.363 0.818 0.364 CB 1.363 12 residues pruned to eliminate duplicates Z: 8 2.908 1.697 0.182 0.434 0.714 0.429 CB 0.821 8 residues pruned to eliminate duplicates Z: 11 3.345 1.574 0.260 0.302 0.800 0.500 CB 0.831 11 residues pruned to eliminate duplicates Z: 14 3.897 1.574 0.299 0.306 0.615 0.538 CB 1.065 6 residues pruned to eliminate duplicates Z: 8 3.448 1.464 0.204 0.261 1.000 0.571 CB 0.971 Z: 13 2.962 1.312 0.421 0.266 0.667 0.417 N 0.898 6 1.404 1.337 0.070 0.310 0.800 0.600 CB 0.678 ? Z: 7 4.073 1.466 0.363 0.717 0.833 0.500 CB 0.821 Z: 6 4.920 1.602 0.122 0.756 1.000 1.000 CB 0.974 6 residues pruned to eliminate duplicates Z: 10 4.847 1.399 0.529 0.396 0.778 0.444 CB 1.084 6 residues pruned to eliminate duplicates Z: 13 5.058 1.526 0.178 0.335 0.833 0.583 CB 1.168 Z: 15 10.725 1.585 0.447 0.763 0.929 0.714 CB 1.066 12 residues pruned to eliminate duplicates Z: 8 4.500 1.691 0.260 0.273 0.714 0.429 N 1.445 Z: 9 4.274 1.679 0.564 0.304 0.750 0.500 CB 0.954 9 residues pruned to eliminate duplicates Z: 7 4.746 1.628 0.561 0.471 0.667 0.667 CB 1.178 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.258 1.220 0.587 0.496 1.000 0.800 CA 0.988 6 residues pruned to eliminate duplicates Z: 8 4.543 1.499 0.335 0.585 0.857 0.714 CB 0.923 8 residues pruned to eliminate duplicates Z: 15 9.287 1.674 0.321 0.449 0.929 0.429 N 1.274 12 residues pruned to eliminate duplicates Z: 6 4.232 1.539 0.262 0.623 0.800 0.600 CB 1.085 12 residues pruned to eliminate duplicates Z: 9 6.436 1.533 0.268 0.658 0.875 0.375 CB 1.155 9 residues pruned to eliminate duplicates Z: 7 5.866 1.576 0.373 0.628 0.833 0.500 CB 1.178 Z: 7 6.266 1.501 0.494 0.780 1.000 0.667 CB 0.892 15 residues pruned to eliminate duplicates Z: 9 7.318 1.373 0.756 0.765 0.875 0.500 CB 0.969 9 residues pruned to eliminate duplicates 6 1.993 1.167 0.733 0.268 0.800 0.400 N 0.717 ? Z: 7 4.019 1.569 0.666 0.473 1.000 0.333 CB 0.645 7 residues pruned to eliminate duplicates Z: 10 3.901 1.661 0.538 0.330 0.667 0.222 CB 0.920 10 residues pruned to eliminate duplicates Z: 11 8.162 1.753 0.248 0.621 0.900 0.200 CB 1.169 9 residues pruned to eliminate duplicates Z: 7 4.059 1.410 0.117 0.456 1.000 0.833 N 1.101 Z: 11 8.695 1.477 0.759 0.710 0.700 0.300 CB 1.250 11 residues pruned to eliminate duplicates Z: 10 8.781 1.452 0.808 0.749 0.778 0.556 O 1.148 10 residues pruned to eliminate duplicates Z: 11 3.278 1.525 -0.016 0.483 0.700 0.400 N 1.004 9 residues pruned to eliminate duplicates Z: 11 5.508 1.387 0.630 0.607 0.600 0.300 CB 1.160 11 residues pruned to eliminate duplicates Z: 11 8.812 1.457 0.705 0.693 0.800 0.500 N 1.175 11 residues pruned to eliminate duplicates Z: 6 5.867 1.406 0.997 0.751 0.800 0.800 O 0.934 6 residues pruned to eliminate duplicates Z: 7 2.594 1.255 0.576 0.498 0.667 0.500 O 0.805 7 residues pruned to eliminate duplicates Z: 14 5.538 1.586 0.259 0.234 0.769 0.462 N 1.362 14 residues pruned to eliminate duplicates 6 1.780 1.413 0.058 0.106 0.800 0.400 O 1.097 ? Z: 11 6.671 1.895 0.270 0.287 0.700 0.300 CB 1.591 10 residues pruned to eliminate duplicates Z: 7 4.133 1.495 0.574 0.225 0.833 0.333 CA 1.187 7 residues pruned to eliminate duplicates Z: 11 9.385 1.917 0.371 0.422 0.900 0.400 CB 1.361 11 residues pruned to eliminate duplicates Z: 12 6.915 1.811 0.479 0.357 0.727 0.364 CB 1.250 12 residues pruned to eliminate duplicates Z: 6 3.566 1.717 0.317 0.391 0.600 0.400 N 1.319 6 residues pruned to eliminate duplicates Z: 17 10.847 1.817 0.372 0.449 0.875 0.438 CB 1.311 17 residues pruned to eliminate duplicates Z: 14 6.874 1.822 0.330 0.472 0.769 0.538 CB 1.052 14 residues pruned to eliminate duplicates Z: 7 5.922 1.754 0.411 0.627 0.667 0.500 N 1.300 7 residues pruned to eliminate duplicates Z: 8 4.435 1.700 0.085 0.583 0.714 0.429 N 1.174 8 residues pruned to eliminate duplicates Z: 24 9.832 1.663 0.392 0.315 0.826 0.478 N 1.316 19 residues pruned to eliminate duplicates Z: 6 4.187 1.631 0.486 0.561 0.800 0.600 CB 0.910 6 residues pruned to eliminate duplicates Z: 10 7.828 1.714 0.444 0.573 0.778 0.667 N 1.264 10 residues pruned to eliminate duplicates Z: 13 11.438 1.641 0.464 0.553 0.917 0.583 N 1.424 13 residues pruned to eliminate duplicates Z: 15 10.042 1.671 0.494 0.436 0.857 0.643 CB 1.339 15 residues pruned to eliminate duplicates Z: 15 8.822 1.662 0.494 0.337 0.857 0.500 N 1.324 15 residues pruned to eliminate duplicates Z: 15 10.378 1.694 0.492 0.328 0.929 0.357 CB 1.427 15 residues pruned to eliminate duplicates Z: 16 8.180 1.660 0.262 0.285 0.933 0.467 CB 1.376 16 residues pruned to eliminate duplicates Z: 21 7.922 1.593 0.382 0.312 0.750 0.450 CB 1.322 21 residues pruned to eliminate duplicates Z: 8 2.109 1.542 0.472 0.119 0.571 0.286 CB 0.992 8 residues pruned to eliminate duplicates Z: 13 12.012 1.736 0.454 0.591 0.917 0.833 CB 1.374 13 residues pruned to eliminate duplicates Z: 13 6.208 1.608 0.418 0.303 0.750 0.500 CB 1.305 12 residues pruned to eliminate duplicates Z: 6 3.604 1.316 0.660 0.584 0.800 0.800 N 0.850 6 residues pruned to eliminate duplicates Z: 12 12.717 1.751 0.529 0.630 0.909 0.909 CB 1.395 13 residues pruned to eliminate duplicates Z: 12 12.211 1.820 0.430 0.580 1.000 0.636 CB 1.309 12 residues pruned to eliminate duplicates Z: 14 10.811 1.844 0.220 0.576 0.923 0.769 CB 1.342 22 residues pruned to eliminate duplicates Z: 7 10.274 2.043 0.467 0.742 0.667 0.500 O 1.690 7 residues pruned to eliminate duplicates Z: 18 11.279 1.734 0.363 0.557 0.941 0.765 CB 1.164 19 residues pruned to eliminate duplicates Z: 10 10.754 1.821 0.579 0.806 0.889 0.667 CB 1.074 10 residues pruned to eliminate duplicates Z: 16 12.602 1.828 0.409 0.671 0.933 0.667 CB 1.156 16 residues pruned to eliminate duplicates Z: 19 11.188 1.772 0.364 0.578 0.944 0.611 CB 1.072 17 residues pruned to eliminate duplicates Z: 12 14.789 1.753 0.520 0.845 0.909 0.636 CB 1.369 12 residues pruned to eliminate duplicates Z: 10 14.597 1.839 0.667 0.786 0.778 0.667 CB 1.588 10 residues pruned to eliminate duplicates Z: 12 14.485 1.754 0.512 0.793 0.909 0.455 CB 1.400 12 residues pruned to eliminate duplicates Z: 13 15.846 1.762 0.540 0.831 1.000 0.667 CB 1.266 13 residues pruned to eliminate duplicates Z: 14 12.744 1.704 0.543 0.822 0.923 0.538 CB 1.102 13 residues pruned to eliminate duplicates Z: 14 14.639 1.683 0.573 0.868 1.000 0.769 CB 1.120 14 residues pruned to eliminate duplicates Z: 12 16.328 1.732 0.671 0.852 0.909 0.727 CB 1.385 12 residues pruned to eliminate duplicates Z: 16 9.470 1.545 0.479 0.598 0.867 0.467 CB 1.124 9 residues pruned to eliminate duplicates Z: 10 9.213 1.486 0.547 0.855 0.889 0.778 CB 1.110 10 residues pruned to eliminate duplicates Z: 13 7.774 1.608 0.441 0.649 0.750 0.417 CB 1.124 13 residues pruned to eliminate duplicates Z: 10 7.369 1.542 0.526 0.721 0.778 0.778 CB 1.100 10 residues pruned to eliminate duplicates Z: 7 10.269 1.850 0.495 0.693 1.000 1.000 CB 1.271 7 residues pruned to eliminate duplicates Z: 9 9.530 1.769 0.762 0.594 1.000 0.625 CB 0.988 9 residues pruned to eliminate duplicates Z: 8 9.316 1.759 0.605 0.623 1.000 0.857 CB 1.111 8 residues pruned to eliminate duplicates Z: 10 7.256 1.679 0.165 0.631 0.889 0.889 CB 1.230 10 residues pruned to eliminate duplicates Z: 11 8.229 1.704 0.434 0.645 0.900 0.800 CB 1.033 11 residues pruned to eliminate duplicates Z: 13 5.642 1.572 0.482 0.376 0.750 0.500 CB 1.064 13 residues pruned to eliminate duplicates Z: 8 7.503 1.586 0.405 0.752 0.857 0.000 CB 1.186 7 residues pruned to eliminate duplicates Z: 16 11.953 1.666 0.396 0.836 0.933 0.667 CB 1.064 16 residues pruned to eliminate duplicates Z: 11 6.846 1.632 0.315 0.527 0.800 0.500 CB 1.228 11 residues pruned to eliminate duplicates Z: 10 5.411 1.632 0.323 0.429 0.778 0.444 CB 1.156 10 residues pruned to eliminate duplicates Z: 15 6.105 1.666 0.157 0.536 0.857 0.571 CB 0.954 15 residues pruned to eliminate duplicates Z: 13 7.741 1.750 0.374 0.605 0.750 0.583 CB 1.121 13 residues pruned to eliminate duplicates Z: 20 6.683 1.775 0.058 0.413 0.789 0.526 CB 1.133 20 residues pruned to eliminate duplicates Z: 25 7.511 1.679 0.219 0.379 0.792 0.500 CB 1.077 24 residues pruned to eliminate duplicates Z: 14 8.955 1.600 0.646 0.794 0.692 0.615 CB 1.053 14 residues pruned to eliminate duplicates Z: 21 9.023 1.744 0.257 0.547 0.750 0.550 CB 1.173 23 residues pruned to eliminate duplicates Z: 13 12.469 1.722 0.501 0.765 0.917 0.750 CB 1.201 13 residues pruned to eliminate duplicates Z: 19 9.154 1.691 0.249 0.575 0.833 0.444 CB 1.140 19 residues pruned to eliminate duplicates Z: 19 9.617 1.773 0.353 0.481 0.833 0.444 CB 1.156 19 residues pruned to eliminate duplicates Z: 21 10.338 1.676 0.458 0.511 0.800 0.500 CB 1.170 21 residues pruned to eliminate duplicates Z: 16 7.041 1.670 0.409 0.444 0.800 0.467 CB 1.023 16 residues pruned to eliminate duplicates Z: 13 4.234 1.583 0.114 0.259 0.667 0.250 N 1.371 13 residues pruned to eliminate duplicates Z: 23 10.049 1.760 0.346 0.539 0.773 0.409 CB 1.126 23 residues pruned to eliminate duplicates Z: 12 4.645 1.768 -0.176 0.444 0.818 0.364 CB 1.245 12 residues pruned to eliminate duplicates Z: 7 4.811 1.852 0.096 0.617 0.833 0.833 CB 1.040 7 residues pruned to eliminate duplicates Z: 6 5.834 1.680 1.140 0.284 0.800 0.600 N 1.157 6 residues pruned to eliminate duplicates Z: 10 21.048 2.105 0.773 0.770 0.889 0.889 CB 1.665 14 residues pruned to eliminate duplicates Z: 6 4.820 1.539 0.933 0.431 0.800 0.600 CB 0.972 6 residues pruned to eliminate duplicates Z: 13 15.318 1.993 0.510 0.639 0.917 0.750 CB 1.407 13 residues pruned to eliminate duplicates Z: 15 15.291 1.885 0.557 0.575 1.000 0.643 CB 1.295 19 residues pruned to eliminate duplicates Z: 6 5.482 1.726 0.373 0.366 1.000 1.000 O 1.195 6 residues pruned to eliminate duplicates Z: 14 13.172 1.918 0.353 0.593 0.923 0.692 CB 1.394 14 residues pruned to eliminate duplicates Z: 17 11.437 1.887 0.296 0.478 0.875 0.562 CB 1.366 15 residues pruned to eliminate duplicates Z: 6 4.583 1.542 0.625 0.481 0.800 0.800 CB 1.042 6 residues pruned to eliminate duplicates Z: 18 16.570 1.784 0.709 0.728 0.941 0.765 CB 1.140 18 residues pruned to eliminate duplicates Z: 7 5.046 1.558 0.508 0.539 1.000 0.833 CB 0.844 7 residues pruned to eliminate duplicates Z: 10 12.224 1.866 0.982 0.740 0.778 0.778 CB 1.143 10 residues pruned to eliminate duplicates Z: 18 14.903 1.832 0.869 0.545 0.941 0.765 CB 1.073 18 residues pruned to eliminate duplicates Z: 17 16.253 1.813 0.612 0.701 0.938 0.812 CB 1.235 17 residues pruned to eliminate duplicates Z: 26 15.770 1.819 0.628 0.677 0.880 0.720 CB 1.028 26 residues pruned to eliminate duplicates Z: 20 10.429 1.818 0.224 0.514 0.947 0.526 CB 1.119 20 residues pruned to eliminate duplicates Z: 20 12.789 1.807 0.409 0.522 1.000 0.579 CB 1.128 20 residues pruned to eliminate duplicates Z: 10 5.554 1.830 0.099 0.410 0.778 0.444 CB 1.300 10 residues pruned to eliminate duplicates Z: 21 7.887 1.815 0.305 0.400 0.900 0.500 CB 0.920 21 residues pruned to eliminate duplicates Z: 15 11.413 1.896 0.422 0.634 1.000 0.643 CB 0.998 15 residues pruned to eliminate duplicates Z: 23 12.930 1.818 0.591 0.533 0.864 0.455 CB 1.069 23 residues pruned to eliminate duplicates Z: 16 15.267 1.840 0.520 0.700 0.933 0.467 CB 1.259 21 residues pruned to eliminate duplicates Z: 12 9.881 1.824 0.414 0.796 1.000 0.818 CB 0.891 12 residues pruned to eliminate duplicates Z: 12 10.950 1.842 0.482 0.816 0.909 0.727 CB 1.011 12 residues pruned to eliminate duplicates Z: 20 15.592 1.696 0.453 0.893 0.895 0.842 CB 1.165 19 residues pruned to eliminate duplicates Z: 12 8.557 1.777 0.583 0.813 0.818 0.818 CB 0.854 12 residues pruned to eliminate duplicates Z: 24 18.552 1.853 0.686 0.711 0.913 0.696 CB 1.120 24 residues pruned to eliminate duplicates Z: 10 9.146 1.761 0.840 0.710 0.778 0.333 CB 1.000 10 residues pruned to eliminate duplicates Z: 29 17.231 1.784 0.644 0.644 0.929 0.500 CB 1.045 29 residues pruned to eliminate duplicates Z: 30 19.730 1.768 0.705 0.709 0.897 0.552 CB 1.121 30 residues pruned to eliminate duplicates Z: 13 12.335 1.730 0.760 0.776 0.833 0.500 CB 1.100 13 residues pruned to eliminate duplicates Z: 7 7.003 1.420 0.717 0.716 0.833 0.667 N 1.158 7 residues pruned to eliminate duplicates Z: 29 17.350 1.797 0.656 0.655 0.821 0.500 CB 1.161 29 residues pruned to eliminate duplicates Z: 21 13.530 1.744 0.684 0.676 0.850 0.650 CB 1.031 21 residues pruned to eliminate duplicates Z: 31 21.295 1.786 0.691 0.688 0.933 0.600 CB 1.161 31 residues pruned to eliminate duplicates Z: 32 20.701 1.754 0.639 0.661 0.968 0.452 CB 1.151 32 residues pruned to eliminate duplicates Z: 10 6.833 1.465 0.624 0.622 0.778 0.444 CB 1.097 10 residues pruned to eliminate duplicates Z: 22 16.342 1.739 0.688 0.750 0.857 0.524 CB 1.134 22 residues pruned to eliminate duplicates Z: 9 7.122 1.858 0.599 0.449 0.875 0.375 CB 1.020 9 residues pruned to eliminate duplicates Z: 7 11.278 2.080 0.472 0.725 0.833 0.500 CB 1.473 7 residues pruned to eliminate duplicates Z: 10 5.394 1.824 0.327 0.497 0.667 0.333 CB 1.118 8 residues pruned to eliminate duplicates Z: 6 4.590 1.563 0.336 0.408 1.000 0.200 O 1.083 10 residues pruned to eliminate duplicates Z: 7 5.781 1.525 0.607 0.762 0.833 0.500 CB 0.915 Z: 8 5.660 1.473 0.672 0.742 0.714 0.571 O 0.979 12 residues pruned to eliminate duplicates Z: 8 8.540 1.519 0.420 0.792 1.000 0.857 N 1.159 8 residues pruned to eliminate duplicates Z: 11 6.984 1.529 0.533 0.631 0.800 0.500 CB 1.041 11 residues pruned to eliminate duplicates Z: 8 8.391 1.438 0.689 0.703 1.000 0.571 O 1.085 8 residues pruned to eliminate duplicates Z: 9 6.146 1.503 0.532 0.804 0.875 0.500 CB 0.828 9 residues pruned to eliminate duplicates Z: 8 7.728 1.547 0.438 0.787 1.000 0.429 CB 1.020 8 residues pruned to eliminate duplicates Z: 10 6.655 1.476 0.544 0.425 1.000 0.222 CB 1.053 10 residues pruned to eliminate duplicates Z: 9 9.000 1.518 0.686 0.811 1.000 0.625 CB 0.949 9 residues pruned to eliminate duplicates Z: 6 8.581 1.913 0.404 0.817 1.000 0.600 CB 1.085 6 residues pruned to eliminate duplicates Z: 21 11.363 1.589 0.639 0.493 0.850 0.550 CB 1.155 16 residues pruned to eliminate duplicates Z: 6 9.741 1.878 0.392 0.668 1.000 0.200 CB 1.426 6 residues pruned to eliminate duplicates Z: 14 14.184 1.715 0.720 0.699 0.846 0.538 CB 1.314 14 residues pruned to eliminate duplicates Z: 20 18.979 1.754 0.467 0.788 1.000 0.737 CB 1.314 20 residues pruned to eliminate duplicates Z: 16 16.608 1.686 0.538 0.820 1.000 0.733 CB 1.252 16 residues pruned to eliminate duplicates Z: 17 13.872 1.742 0.635 0.630 0.875 0.562 CB 1.232 17 residues pruned to eliminate duplicates Z: 31 17.878 1.756 0.686 0.668 0.767 0.367 CB 1.231 38 residues pruned to eliminate duplicates Z: 15 11.931 1.772 0.868 0.623 0.714 0.500 N 1.201 15 residues pruned to eliminate duplicates Z: 19 11.512 1.643 0.531 0.605 0.778 0.611 N 1.255 19 residues pruned to eliminate duplicates Z: 17 15.034 1.729 0.595 0.685 0.875 0.562 CB 1.314 14 residues pruned to eliminate duplicates Z: 19 20.087 1.789 0.651 0.811 0.889 0.500 CB 1.376 19 residues pruned to eliminate duplicates Z: 8 10.680 1.725 0.212 0.796 1.000 0.714 N 1.490 8 residues pruned to eliminate duplicates Z: 16 15.708 1.729 0.706 0.782 0.800 0.600 CB 1.341 16 residues pruned to eliminate duplicates Z: 19 20.890 1.784 0.670 0.854 0.944 0.722 CB 1.292 21 residues pruned to eliminate duplicates Z: 20 17.865 1.760 0.588 0.810 0.895 0.474 CB 1.251 20 residues pruned to eliminate duplicates Z: 15 17.256 1.740 0.739 0.779 1.000 0.643 CB 1.191 15 residues pruned to eliminate duplicates Z: 8 3.048 1.487 0.255 0.146 1.000 0.143 N 0.956 8 residues pruned to eliminate duplicates Z: 9 2.929 1.522 0.207 0.119 0.875 0.375 N 1.040 9 residues pruned to eliminate duplicates Z: 8 3.594 1.567 0.260 0.125 1.000 0.286 N 1.101 8 residues pruned to eliminate duplicates Z: 20 8.516 1.631 0.327 0.356 0.895 0.526 CB 1.179 20 residues pruned to eliminate duplicates Z: 8 2.921 1.354 0.303 0.314 0.714 0.429 O 1.076 8 residues pruned to eliminate duplicates Z: 23 8.512 1.571 0.315 0.375 0.909 0.545 N 1.104 23 residues pruned to eliminate duplicates Z: 8 4.196 1.589 0.390 0.229 0.857 0.429 O 1.149 8 residues pruned to eliminate duplicates Z: 15 8.308 1.657 0.339 0.430 1.000 0.500 CB 1.076 15 residues pruned to eliminate duplicates Z: 10 4.618 1.588 0.360 0.223 0.778 0.444 CB 1.268 10 residues pruned to eliminate duplicates Z: 29 11.758 1.757 0.427 0.378 0.821 0.500 CB 1.229 38 residues pruned to eliminate duplicates Z: 17 8.643 1.621 0.380 0.507 0.875 0.562 CB 1.096 17 residues pruned to eliminate duplicates Z: 32 12.043 1.738 0.477 0.393 0.774 0.484 CB 1.218 32 residues pruned to eliminate duplicates Z: 23 10.003 1.639 0.441 0.352 0.955 0.591 CB 1.110 20 residues pruned to eliminate duplicates Z: 6 5.664 1.631 0.366 0.413 1.000 0.800 CA 1.245 6 residues pruned to eliminate duplicates Z: 17 10.259 1.817 0.448 0.497 0.875 0.625 CB 1.117 17 residues pruned to eliminate duplicates Z: 38 16.127 1.723 0.445 0.463 0.919 0.541 CB 1.204 38 residues pruned to eliminate duplicates Z: 22 10.901 1.741 0.622 0.403 0.810 0.524 CB 1.152 22 residues pruned to eliminate duplicates Z: 21 7.703 1.792 0.536 0.349 0.700 0.500 CB 1.052 21 residues pruned to eliminate duplicates Z: 17 12.093 1.934 0.464 0.567 0.875 0.438 CB 1.144 17 residues pruned to eliminate duplicates Z: 18 7.501 1.770 0.426 0.397 0.824 0.529 CB 0.976 18 residues pruned to eliminate duplicates Z: 18 6.902 1.787 0.586 0.398 0.706 0.412 CB 0.932 18 residues pruned to eliminate duplicates Z: 13 9.055 1.870 0.500 0.486 0.833 0.417 CB 1.134 13 residues pruned to eliminate duplicates Z: 14 8.585 1.825 0.426 0.495 0.846 0.385 CB 1.086 14 residues pruned to eliminate duplicates Z: 14 9.332 1.845 0.417 0.406 0.923 0.385 CB 1.184 14 residues pruned to eliminate duplicates Z: 12 8.631 1.895 0.356 0.503 0.909 0.364 CB 1.111 12 residues pruned to eliminate duplicates Z: 19 10.055 1.844 0.338 0.549 0.833 0.556 CB 1.100 19 residues pruned to eliminate duplicates Z: 10 9.349 1.783 0.610 0.582 0.778 0.444 N 1.291 10 residues pruned to eliminate duplicates Z: 10 8.092 1.698 0.593 0.594 0.889 0.333 CB 1.025 10 residues pruned to eliminate duplicates Z: 25 11.722 1.735 0.598 0.449 0.833 0.583 CB 1.091 25 residues pruned to eliminate duplicates Z: 11 7.785 1.706 0.461 0.435 0.900 0.500 CB 1.174 11 residues pruned to eliminate duplicates Z: 9 8.846 1.836 0.407 0.645 0.875 0.625 CB 1.208 9 residues pruned to eliminate duplicates Z: 25 11.060 1.698 0.485 0.463 0.875 0.375 CB 1.062 25 residues pruned to eliminate duplicates Z: 23 11.972 1.807 0.306 0.620 0.864 0.636 CB 1.118 23 residues pruned to eliminate duplicates Z: 21 14.767 1.847 0.435 0.658 0.950 0.700 CB 1.132 21 residues pruned to eliminate duplicates Z: 24 14.145 1.783 0.650 0.634 0.913 0.739 CB 0.968 23 residues pruned to eliminate duplicates Z: 10 16.308 1.756 0.743 0.858 1.000 0.889 CB 1.309 12 residues pruned to eliminate duplicates Z: 7 4.328 1.573 0.369 0.236 0.833 0.500 N 1.339 7 residues pruned to eliminate duplicates Z: 15 20.420 1.772 1.048 0.652 0.857 0.643 N 1.522 15 residues pruned to eliminate duplicates Z: 18 25.866 1.816 0.940 0.621 1.000 0.824 N 1.588 19 residues pruned to eliminate duplicates Z: 7 2.920 1.330 0.952 0.367 0.667 0.667 N 0.795 7 residues pruned to eliminate duplicates Z: 19 19.087 1.767 0.825 0.475 0.944 0.667 O 1.516 19 residues pruned to eliminate duplicates Z: 14 14.558 1.828 0.628 0.454 0.923 0.769 N 1.541 14 residues pruned to eliminate duplicates Z: 16 21.564 1.797 0.846 0.570 1.000 0.800 O 1.569 16 residues pruned to eliminate duplicates Z: 22 15.641 1.740 0.726 0.436 0.857 0.619 CB 1.417 22 residues pruned to eliminate duplicates Z: 19 20.660 1.811 0.704 0.551 0.944 0.556 O 1.589 19 residues pruned to eliminate duplicates Z: 18 20.849 1.793 0.764 0.600 0.941 0.706 O 1.543 18 residues pruned to eliminate duplicates Z: 19 17.156 1.734 0.591 0.504 0.944 0.667 O 1.545 19 residues pruned to eliminate duplicates Z: 19 17.533 1.749 0.678 0.486 0.944 0.611 O 1.512 19 residues pruned to eliminate duplicates Z: 13 11.921 1.527 0.653 0.636 0.917 0.750 O 1.309 11 residues pruned to eliminate duplicates Z: 8 7.231 1.415 0.684 0.464 1.000 0.571 N 1.190 8 residues pruned to eliminate duplicates Z: 10 7.523 1.650 0.365 0.718 0.889 0.667 N 1.028 10 residues pruned to eliminate duplicates Z: 12 11.476 1.657 0.438 0.697 0.909 0.636 CB 1.334 12 residues pruned to eliminate duplicates Z: 13 10.070 1.647 0.419 0.598 0.917 0.583 CB 1.236 13 residues pruned to eliminate duplicates Z: 14 7.428 1.608 0.524 0.521 0.846 0.462 CB 0.973 14 residues pruned to eliminate duplicates Z: 9 10.663 1.736 0.494 0.762 0.750 0.750 CA 1.536 9 residues pruned to eliminate duplicates Z: 11 13.959 1.681 0.439 0.808 1.000 0.900 N 1.395 11 residues pruned to eliminate duplicates Z: 9 5.476 1.666 0.377 0.438 0.750 0.500 CB 1.199 9 residues pruned to eliminate duplicates 6 1.627 1.526 0.358 0.100 0.600 0.000 O 0.975 ? 8 1.892 1.467 0.293 0.134 0.571 0.143 CB 1.040 ? Z: 13 5.582 1.668 0.348 0.392 0.833 0.500 CB 0.964 10 residues pruned to eliminate duplicates Z: 14 9.726 1.660 0.610 0.778 1.000 0.538 CB 0.789 14 residues pruned to eliminate duplicates Z: 11 9.982 1.819 0.709 0.838 0.900 0.500 CB 0.843 11 residues pruned to eliminate duplicates Z: 7 5.311 1.570 0.690 0.587 0.833 0.667 CB 0.902 7 residues pruned to eliminate duplicates Z: 13 9.851 1.740 0.653 0.726 0.917 0.667 CB 0.880 13 residues pruned to eliminate duplicates Z: 13 11.555 1.712 0.738 0.770 0.833 0.833 CB 1.059 13 residues pruned to eliminate duplicates Z: 14 9.787 1.739 0.545 0.746 0.846 0.462 CB 0.958 14 residues pruned to eliminate duplicates Z: 12 11.079 1.805 0.785 0.734 0.818 0.727 CB 1.027 12 residues pruned to eliminate duplicates Z: 13 10.087 1.702 0.789 0.722 0.833 0.500 CB 0.940 13 residues pruned to eliminate duplicates Z: 12 10.975 1.721 0.787 0.726 0.818 0.545 CB 1.072 12 residues pruned to eliminate duplicates Z: 11 12.589 1.799 1.081 0.842 0.900 0.700 CB 0.880 11 residues pruned to eliminate duplicates Z: 18 9.987 1.640 0.679 0.691 0.941 0.529 CB 0.785 18 residues pruned to eliminate duplicates Z: 16 12.478 1.647 0.762 0.752 0.933 0.733 CB 0.950 17 residues pruned to eliminate duplicates Z: 18 11.034 1.655 0.824 0.770 0.765 0.412 CB 0.913 18 residues pruned to eliminate duplicates Z: 10 3.621 1.502 0.472 0.482 0.556 0.333 CB 1.001 Z: 13 7.018 1.703 0.629 0.714 0.750 0.500 CB 0.802 23 residues pruned to eliminate duplicates Z: 15 11.212 1.692 0.715 0.456 0.929 0.571 CB 1.163 12 residues pruned to eliminate duplicates Z: 6 5.203 1.493 0.974 0.156 1.000 0.200 CA 1.204 6 residues pruned to eliminate duplicates Z: 17 8.144 1.719 0.603 0.271 0.875 0.438 CB 1.094 15 residues pruned to eliminate duplicates Z: 6 2.678 1.579 0.301 0.543 0.600 0.200 CB 0.931 Z: 7 4.866 1.561 0.303 0.579 1.000 0.333 O 0.905 7 residues pruned to eliminate duplicates Z: 10 4.789 1.884 0.014 0.585 0.889 0.778 CB 0.866 10 residues pruned to eliminate duplicates Z: 9 6.960 1.914 0.073 0.641 1.000 0.625 CB 1.050 9 residues pruned to eliminate duplicates Z: 11 6.511 1.847 0.139 0.506 0.900 0.500 CB 1.081 18 residues pruned to eliminate duplicates Z: 13 7.397 1.627 0.522 0.674 0.750 0.583 CB 0.980 13 residues pruned to eliminate duplicates Z: 12 6.321 1.589 0.349 0.652 0.727 0.636 CB 1.062 11 residues pruned to eliminate duplicates Z: 8 6.616 1.693 0.709 0.847 0.857 0.429 CB 0.749 8 residues pruned to eliminate duplicates Z: 7 9.028 1.743 0.888 0.563 1.000 0.500 CB 1.054 7 residues pruned to eliminate duplicates Z: 11 12.433 1.676 0.571 0.817 0.900 0.500 CB 1.260 12 residues pruned to eliminate duplicates Z: 11 13.738 1.769 0.489 0.868 1.000 0.800 CB 1.206 11 residues pruned to eliminate duplicates Z: 7 10.181 1.812 0.497 0.834 1.000 0.833 CB 1.148 7 residues pruned to eliminate duplicates Z: 8 6.364 1.851 0.442 0.568 0.857 0.429 CB 0.985 8 residues pruned to eliminate duplicates 7 1.424 1.673 0.165 0.264 0.333 0.167 CB 1.171 ? 7 1.529 1.648 0.323 0.325 0.333 0.167 CB 1.042 ? Z: 13 7.861 1.669 0.504 0.528 0.833 0.500 CB 1.056 13 residues pruned to eliminate duplicates Z: 16 6.280 1.533 0.552 0.430 0.733 0.600 CB 0.999 16 residues pruned to eliminate duplicates Z: 12 14.512 1.807 0.720 0.626 0.909 0.545 CB 1.376 8 residues pruned to eliminate duplicates Z: 6 4.465 1.716 0.910 0.370 0.800 0.400 N 0.875 Z: 10 5.895 1.330 0.733 0.409 1.000 0.778 O 0.938 10 residues pruned to eliminate duplicates Z: 6 2.363 1.865 0.679 0.682 0.800 0.800 CB 0.357 5 residues pruned to eliminate duplicates Z: 8 2.868 1.711 0.590 0.717 0.714 0.714 CB 0.459 8 residues pruned to eliminate duplicates Z: 16 7.504 1.885 0.199 0.354 0.800 0.400 CB 1.255 25 residues pruned to eliminate duplicates Z: 8 8.164 1.749 0.524 0.840 1.000 0.714 CB 0.864 8 residues pruned to eliminate duplicates Z: 13 5.611 1.716 0.375 0.340 0.667 0.500 CB 1.226 5 residues pruned to eliminate duplicates Z: 9 11.620 1.802 0.704 0.807 1.000 0.625 CB 1.023 14 residues pruned to eliminate duplicates Z: 10 9.133 1.555 0.788 0.796 1.000 0.556 CB 0.845 10 residues pruned to eliminate duplicates Z: 22 9.105 1.689 0.402 0.538 0.810 0.524 CB 0.998 22 residues pruned to eliminate duplicates Z: 8 3.155 1.564 0.334 0.400 0.857 0.571 CB 0.741 8 residues pruned to eliminate duplicates Z: 8 4.944 1.710 0.617 0.335 0.857 0.429 CB 0.945 8 residues pruned to eliminate duplicates Z: 10 7.038 1.637 0.870 0.276 1.000 0.333 CB 0.988 10 residues pruned to eliminate duplicates Z: 9 3.534 1.670 0.450 0.226 0.625 0.500 CB 1.137 9 residues pruned to eliminate duplicates Z: 7 7.128 1.841 0.476 0.406 0.833 0.667 CB 1.418 7 residues pruned to eliminate duplicates Z: 9 6.945 1.836 0.555 0.384 0.750 0.375 CB 1.297 9 residues pruned to eliminate duplicates Z: 13 8.201 1.803 0.430 0.509 0.833 0.417 CB 1.092 13 residues pruned to eliminate duplicates Z: 9 10.079 1.895 0.595 0.627 0.875 0.750 CB 1.195 9 residues pruned to eliminate duplicates Z: 9 13.425 1.864 0.700 0.644 1.000 0.875 CB 1.310 9 residues pruned to eliminate duplicates Z: 21 12.160 1.716 0.646 0.705 0.850 0.500 CB 0.940 22 residues pruned to eliminate duplicates Z: 11 16.420 1.728 0.719 0.903 1.000 0.900 CB 1.246 11 residues pruned to eliminate duplicates Z: 11 12.287 1.776 0.735 0.693 0.900 0.700 CB 1.174 11 residues pruned to eliminate duplicates Z: 8 4.290 1.618 0.601 0.425 0.714 0.429 CB 0.948 5 residues pruned to eliminate duplicates Z: 9 9.023 1.683 0.681 0.821 0.875 0.875 CB 0.976 9 residues pruned to eliminate duplicates Z: 12 12.439 1.708 0.740 0.729 0.909 0.455 CB 1.129 12 residues pruned to eliminate duplicates Z: 23 10.161 1.646 0.470 0.487 0.773 0.455 CB 1.174 24 residues pruned to eliminate duplicates Z: 11 10.976 1.681 0.657 0.860 0.900 0.700 CB 1.019 11 residues pruned to eliminate duplicates Z: 30 9.493 1.742 0.449 0.458 0.690 0.345 CB 1.057 35 residues pruned to eliminate duplicates Z: 9 7.467 1.737 0.747 0.875 0.750 0.500 CB 0.843 9 residues pruned to eliminate duplicates Z: 16 9.993 1.658 0.405 0.563 0.933 0.600 CB 1.117 16 residues pruned to eliminate duplicates Z: 23 12.503 1.756 0.567 0.501 0.773 0.591 CB 1.251 23 residues pruned to eliminate duplicates Z: 23 13.350 1.786 0.738 0.480 0.818 0.545 CB 1.144 23 residues pruned to eliminate duplicates Z: 7 3.804 1.935 0.850 0.597 0.667 0.667 CB 0.593 7 residues pruned to eliminate duplicates Z: 7 4.828 1.824 0.806 0.482 1.000 0.667 CB 0.609 7 residues pruned to eliminate duplicates Z: 6 2.143 1.901 0.582 0.544 0.800 0.600 CB 0.382 6 residues pruned to eliminate duplicates Z: 9 6.378 2.096 0.411 0.582 0.625 0.625 CB 1.127 9 residues pruned to eliminate duplicates Z: 17 8.689 1.937 0.585 0.537 0.812 0.625 CB 0.840 17 residues pruned to eliminate duplicates Z: 8 5.965 2.091 0.563 0.644 0.714 0.714 CB 0.844 8 residues pruned to eliminate duplicates Z: 18 14.639 1.966 0.678 0.506 0.824 0.765 CB 1.298 18 residues pruned to eliminate duplicates Z: 8 9.145 1.985 0.673 0.615 0.714 0.714 CB 1.307 8 residues pruned to eliminate duplicates Z: 8 11.201 2.008 0.598 0.723 0.857 0.857 CB 1.259 13 residues pruned to eliminate duplicates Z: 6 3.291 1.468 0.445 0.419 0.800 0.600 CB 0.943 6 residues pruned to eliminate duplicates Z: 10 10.741 1.841 0.254 0.708 1.000 0.889 CB 1.284 10 residues pruned to eliminate duplicates Z: 7 2.294 1.275 0.184 0.384 0.833 0.667 C 0.843 7 residues pruned to eliminate duplicates Z: 7 3.256 1.675 0.121 0.432 0.833 0.500 CB 0.912 7 residues pruned to eliminate duplicates Z: 18 8.449 1.697 0.170 0.379 0.882 0.588 CB 1.330 13 residues pruned to eliminate duplicates Z: 11 7.213 1.561 0.445 0.501 0.800 0.500 CB 1.263 11 residues pruned to eliminate duplicates Z: 11 7.989 1.673 0.465 0.365 0.900 0.400 CB 1.324 11 residues pruned to eliminate duplicates Z: 8 10.519 1.565 0.775 0.787 1.000 1.000 CB 1.112 7 residues pruned to eliminate duplicates Z: 8 10.968 1.655 0.515 0.783 1.000 0.571 O 1.288 8 residues pruned to eliminate duplicates Z: 7 7.379 1.557 0.551 0.583 0.833 0.333 CB 1.382 7 residues pruned to eliminate duplicates Z: 6 10.798 1.728 0.703 0.647 1.000 0.800 N 1.431 6 residues pruned to eliminate duplicates Z: 10 7.094 1.593 0.561 0.386 0.889 0.667 CB 1.207 10 residues pruned to eliminate duplicates Z: 8 4.865 1.457 0.537 0.248 0.857 0.429 CB 1.281 8 residues pruned to eliminate duplicates Z: 10 4.730 1.719 0.343 0.166 0.778 0.333 CB 1.318 10 residues pruned to eliminate duplicates Z: 15 4.430 1.537 0.293 0.264 0.857 0.500 CB 0.910 15 residues pruned to eliminate duplicates Z: 32 10.237 1.676 0.354 0.364 0.806 0.387 CB 1.163 41 residues pruned to eliminate duplicates Z: 8 11.017 1.767 0.357 0.815 1.000 0.857 N 1.321 8 residues pruned to eliminate duplicates Z: 22 14.841 1.807 0.500 0.555 0.857 0.619 CB 1.321 22 residues pruned to eliminate duplicates Z: 20 12.672 1.798 0.508 0.517 0.842 0.579 CB 1.252 20 residues pruned to eliminate duplicates Z: 18 11.309 1.776 0.481 0.520 0.882 0.588 CB 1.158 18 residues pruned to eliminate duplicates Z: 19 15.823 1.814 0.503 0.651 1.000 0.611 CB 1.189 19 residues pruned to eliminate duplicates Z: 19 18.054 1.845 0.550 0.651 1.000 0.722 CB 1.294 19 residues pruned to eliminate duplicates Z: 21 14.655 1.777 0.543 0.567 0.900 0.600 CB 1.244 21 residues pruned to eliminate duplicates Z: 21 14.853 1.773 0.500 0.524 0.950 0.500 CB 1.284 21 residues pruned to eliminate duplicates Z: 20 15.720 1.801 0.700 0.557 0.947 0.579 CB 1.177 20 residues pruned to eliminate duplicates Z: 19 15.174 1.825 0.561 0.581 0.944 0.667 CB 1.229 19 residues pruned to eliminate duplicates Z: 18 14.347 1.824 0.461 0.582 0.941 0.647 CB 1.282 18 residues pruned to eliminate duplicates Z: 20 15.397 1.780 0.608 0.556 0.947 0.526 CB 1.233 20 residues pruned to eliminate duplicates Z: 20 17.709 1.830 0.662 0.528 0.947 0.474 CB 1.372 32 residues pruned to eliminate duplicates Z: 6 2.867 1.611 0.139 0.252 1.000 0.200 CB 0.929 6 residues pruned to eliminate duplicates Z: 21 15.759 1.803 0.699 0.564 0.900 0.600 CB 1.201 21 residues pruned to eliminate duplicates Z: 19 15.585 1.717 0.645 0.545 0.944 0.667 CB 1.318 19 residues pruned to eliminate duplicates Z: 11 8.013 1.758 0.696 0.255 0.800 0.600 CB 1.406 11 residues pruned to eliminate duplicates Z: 27 19.388 1.836 0.670 0.562 0.885 0.615 CB 1.321 28 residues pruned to eliminate duplicates Z: 7 2.979 1.589 0.433 0.429 0.833 0.667 CB 0.690 7 residues pruned to eliminate duplicates Z: 28 17.581 1.788 0.636 0.562 0.963 0.667 CB 1.131 28 residues pruned to eliminate duplicates Z: 11 7.721 1.713 0.665 0.498 0.800 0.700 CB 1.072 11 residues pruned to eliminate duplicates Z: 14 9.868 1.835 0.604 0.589 0.769 0.615 CB 1.110 14 residues pruned to eliminate duplicates Z: 22 10.109 1.818 0.539 0.437 0.857 0.476 CB 0.982 22 residues pruned to eliminate duplicates Z: 31 17.408 1.790 0.571 0.559 0.933 0.600 CB 1.144 31 residues pruned to eliminate duplicates Z: 9 4.172 1.809 0.145 0.333 0.750 0.625 CB 1.139 9 residues pruned to eliminate duplicates Z: 8 4.277 1.785 0.043 0.388 0.857 0.429 CB 1.141 8 residues pruned to eliminate duplicates Z: 41 17.404 1.741 0.517 0.550 0.950 0.550 CB 1.045 41 residues pruned to eliminate duplicates Z: 21 9.505 1.698 0.621 0.413 0.850 0.500 CB 0.995 21 residues pruned to eliminate duplicates Z: 42 20.387 1.728 0.544 0.532 0.951 0.585 CB 1.216 42 residues pruned to eliminate duplicates Z: 39 20.996 1.785 0.610 0.562 0.974 0.579 CB 1.146 39 residues pruned to eliminate duplicates Z: 20 11.544 1.788 0.452 0.550 0.895 0.579 CB 1.086 20 residues pruned to eliminate duplicates Z: 9 6.869 1.630 0.473 0.494 1.000 0.500 N 1.018 9 residues pruned to eliminate duplicates Z: 40 18.438 1.774 0.459 0.548 0.949 0.692 CB 1.147 40 residues pruned to eliminate duplicates Z: 25 9.298 1.657 0.246 0.469 0.792 0.458 CB 1.198 27 residues pruned to eliminate duplicates Z: 16 8.777 1.574 0.324 0.754 1.000 0.600 CB 0.867 16 residues pruned to eliminate duplicates 7 1.687 1.348 0.421 0.241 0.667 0.500 CB 0.728 ? Z: 49 18.833 1.715 0.557 0.536 0.896 0.562 CB 1.097 49 residues pruned to eliminate duplicates 6 1.911 1.350 0.213 0.566 0.800 0.800 CB 0.612 ? Z: 6 4.392 1.407 0.739 0.662 0.800 0.400 N 0.863 Z: 20 7.864 1.461 0.603 0.720 0.789 0.526 CB 0.799 26 residues pruned to eliminate duplicates Z: 22 11.415 1.769 0.431 0.521 0.857 0.429 CB 1.125 8 residues pruned to eliminate duplicates Z: 6 5.731 1.580 0.792 0.420 1.000 0.400 CB 0.984 6 residues pruned to eliminate duplicates Z: 20 10.748 1.802 0.325 0.532 0.842 0.579 CB 1.189 22 residues pruned to eliminate duplicates Z: 6 4.355 1.519 0.322 0.555 1.000 0.200 N 0.920 6 residues pruned to eliminate duplicates Z: 20 10.101 1.819 0.370 0.530 0.737 0.632 CB 1.226 20 residues pruned to eliminate duplicates Z: 7 11.388 1.677 0.855 0.698 1.000 0.667 CB 1.247 7 residues pruned to eliminate duplicates Z: 30 13.062 1.738 0.478 0.528 0.897 0.552 CB 1.025 34 residues pruned to eliminate duplicates Z: 6 4.770 1.646 -0.031 0.757 0.800 0.600 CB 1.331 6 residues pruned to eliminate duplicates Z: 20 6.296 1.619 0.535 0.405 0.684 0.263 CB 0.938 20 residues pruned to eliminate duplicates Z: 23 9.230 1.775 0.361 0.419 0.727 0.318 CB 1.220 23 residues pruned to eliminate duplicates Z: 11 7.356 1.741 0.566 0.647 0.800 0.500 CB 0.930 11 residues pruned to eliminate duplicates Z: 18 14.046 1.729 0.899 0.641 0.882 0.294 CB 1.031 18 residues pruned to eliminate duplicates Z: 20 13.957 1.768 0.545 0.699 0.895 0.526 CB 1.093 20 residues pruned to eliminate duplicates Z: 19 11.577 1.752 0.536 0.694 0.833 0.611 CB 1.019 19 residues pruned to eliminate duplicates Z: 16 8.587 1.787 0.431 0.504 0.800 0.600 CB 1.080 16 residues pruned to eliminate duplicates Z: 6 2.192 1.440 0.045 0.382 0.800 0.600 CB 0.923 Z: 9 8.361 1.950 0.152 0.792 0.875 0.875 CB 1.164 15 residues pruned to eliminate duplicates Z: 27 9.424 1.737 0.252 0.431 0.846 0.500 CB 1.078 27 residues pruned to eliminate duplicates Z: 11 10.216 1.955 0.188 0.756 0.900 0.900 CB 1.231 11 residues pruned to eliminate duplicates Z: 30 14.260 1.742 0.507 0.496 0.828 0.655 CB 1.225 22 residues pruned to eliminate duplicates Z: 10 8.440 1.955 0.149 0.754 0.889 0.778 CB 1.124 10 residues pruned to eliminate duplicates Z: 11 8.907 1.877 0.278 0.719 0.900 0.800 CB 1.070 11 residues pruned to eliminate duplicates Z: 20 9.881 1.748 0.573 0.584 0.895 0.526 CB 0.850 20 residues pruned to eliminate duplicates Z: 20 12.903 1.875 0.552 0.559 0.895 0.632 CB 1.073 20 residues pruned to eliminate duplicates Z: 22 13.241 1.865 0.463 0.565 0.905 0.619 CB 1.099 22 residues pruned to eliminate duplicates Z: 22 13.408 1.855 0.447 0.546 0.905 0.667 CB 1.152 22 residues pruned to eliminate duplicates Z: 22 14.587 1.920 0.461 0.542 0.905 0.619 CB 1.204 22 residues pruned to eliminate duplicates Z: 30 12.484 1.711 0.596 0.482 0.862 0.621 CB 1.003 30 residues pruned to eliminate duplicates Z: 28 13.475 1.796 0.325 0.525 0.926 0.593 CB 1.148 28 residues pruned to eliminate duplicates Z: 17 10.134 1.935 0.409 0.384 0.875 0.500 CB 1.201 17 residues pruned to eliminate duplicates Z: 13 11.834 1.860 0.520 0.453 0.917 0.500 CB 1.383 13 residues pruned to eliminate duplicates Z: 34 13.486 1.763 0.303 0.534 0.909 0.576 CB 1.087 9 residues pruned to eliminate duplicates Z: 6 5.639 1.532 0.740 0.448 1.000 1.000 CA 0.998 6 residues pruned to eliminate duplicates Z: 23 16.132 1.889 0.614 0.618 0.864 0.636 CB 1.169 23 residues pruned to eliminate duplicates Z: 25 12.189 1.827 0.493 0.521 0.833 0.542 CB 1.073 25 residues pruned to eliminate duplicates Z: 14 11.384 1.734 0.614 0.574 0.846 0.538 CB 1.242 13 residues pruned to eliminate duplicates Z: 11 2.820 1.258 0.383 0.406 0.600 0.500 CB 0.943 Z: 8 6.071 1.641 0.188 0.562 1.000 0.714 N 1.109 6 residues pruned to eliminate duplicates Z: 7 7.475 1.644 0.578 0.444 1.000 0.667 CA 1.246 9 residues pruned to eliminate duplicates Z: 8 4.623 1.514 0.057 0.596 1.000 0.429 CB 0.996 8 residues pruned to eliminate duplicates Z: 19 9.049 1.700 0.395 0.316 0.889 0.389 CB 1.240 19 residues pruned to eliminate duplicates 551 residues left after pruning, divided into chains as follows: A: 10 B: 9 C: 9 D: 10 E: 12 F: 14 G: 22 H: 23 I: 13 J: 24 K: 12 L: 35 M: 14 N: 12 O: 39 P: 18 Q: 13 R: 11 S: 11 T: 10 U: 53 V: 51 W: 11 X: 10 Y: 13 Z: 14 Z: 6 Z: 72 CC for partial structure against native data = 27.64 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.476, Connect. = 0.704 for dens.mod. cycle 1 = 0.300, Contrast = 0.544, Connect. = 0.725 for dens.mod. cycle 2 = 0.300, Contrast = 0.616, Connect. = 0.753 for dens.mod. cycle 3 = 0.300, Contrast = 0.619, Connect. = 0.756 for dens.mod. cycle 4 = 0.300, Contrast = 0.623, Connect. = 0.759 for dens.mod. cycle 5 = 0.300, Contrast = 0.625, Connect. = 0.762 for dens.mod. cycle 6 = 0.300, Contrast = 0.626, Connect. = 0.764 for dens.mod. cycle 7 = 0.300, Contrast = 0.627, Connect. = 0.765 for dens.mod. cycle 8 = 0.300, Contrast = 0.627, Connect. = 0.767 for dens.mod. cycle 9 = 0.300, Contrast = 0.626, Connect. = 0.768 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3016 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 743 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 11.193 1.970 0.454 0.669 0.778 0.778 CB 1.432 B: 28 12.117 1.828 0.503 0.471 0.889 0.481 CB 0.984 C: 12 12.526 1.821 0.518 0.607 1.000 0.545 CB 1.234 D: 10 11.739 1.804 0.590 0.716 0.889 0.667 CB 1.263 E: 20 13.533 1.951 0.763 0.493 0.737 0.684 CB 1.234 10 residues pruned to eliminate duplicates F: 15 7.667 1.611 0.609 0.486 0.714 0.357 CB 1.122 15 residues pruned to eliminate duplicates G: 13 11.749 1.803 0.654 0.530 0.833 0.667 CB 1.324 H: 6 11.523 2.006 0.702 0.846 0.800 0.800 CB 1.401 I: 7 9.019 1.903 0.856 0.709 1.000 0.833 CB 0.862 7 residues pruned to eliminate duplicates J: 10 6.704 1.615 0.466 0.861 0.889 0.667 CB 0.780 K: 9 7.803 1.751 0.335 0.735 0.875 0.500 CB 1.092 L: 10 11.423 1.794 0.872 0.644 0.778 0.667 CB 1.275 10 residues pruned to eliminate duplicates M: 10 8.764 1.811 0.194 0.457 1.000 0.778 N 1.412 N: 14 9.744 1.711 0.127 0.761 0.923 0.769 CB 1.203 O: 28 12.691 1.814 0.441 0.571 0.778 0.667 CB 1.122 25 residues pruned to eliminate duplicates P: 7 13.737 2.018 0.561 0.860 1.000 0.833 CB 1.309 5 residues pruned to eliminate duplicates Q: 8 8.291 1.931 0.038 0.882 1.000 1.000 CB 1.132 8 residues pruned to eliminate duplicates R: 7 6.301 1.918 0.546 0.820 1.000 0.833 CB 0.657 S: 12 14.947 1.854 0.513 0.842 1.000 0.727 CB 1.197 T: 11 13.294 1.847 0.557 0.649 1.000 0.500 CB 1.271 12 residues pruned to eliminate duplicates U: 9 4.626 1.949 0.166 0.509 0.625 0.500 CB 1.141 V: 7 2.019 1.638 -0.106 0.378 0.667 0.500 N 0.962 W: 13 22.673 1.904 0.940 0.697 0.917 0.667 N 1.615 X: 20 20.887 1.701 0.909 0.579 1.000 0.947 N 1.368 13 residues pruned to eliminate duplicates Y: 9 12.343 1.796 0.378 0.796 1.000 0.500 CB 1.361 Z: 11 10.735 1.932 0.729 0.628 0.600 0.500 CB 1.502 11 residues pruned to eliminate duplicates Z: 7 4.956 1.592 0.354 0.501 0.833 0.833 CB 1.126 Z: 14 19.995 1.831 0.842 0.696 0.846 0.692 CB 1.624 14 residues pruned to eliminate duplicates Z: 11 11.729 1.712 0.623 0.859 0.900 0.700 CB 1.091 13 residues pruned to eliminate duplicates Z: 8 5.854 1.765 0.430 0.868 0.857 0.714 CB 0.748 8 residues pruned to eliminate duplicates Z: 6 8.812 1.809 0.535 0.779 0.800 0.600 CB 1.386 6 residues pruned to eliminate duplicates Z: 18 20.562 1.763 0.726 0.570 1.000 0.706 CB 1.531 17 residues pruned to eliminate duplicates Z: 12 11.005 1.853 0.624 0.526 0.727 0.545 CB 1.477 14 residues pruned to eliminate duplicates Z: 18 18.417 1.775 0.540 0.872 0.941 0.765 CB 1.266 12 residues pruned to eliminate duplicates Z: 14 5.931 1.705 0.482 0.436 0.692 0.615 CB 1.004 Z: 7 3.432 1.737 -0.112 0.496 0.833 0.667 CB 1.095 6 residues pruned to eliminate duplicates Z: 18 6.828 1.667 0.291 0.330 0.765 0.235 CB 1.213 9 residues pruned to eliminate duplicates Z: 11 10.088 1.855 0.229 0.712 0.900 0.700 CB 1.284 Z: 11 12.747 1.657 0.710 0.808 1.000 0.800 CB 1.087 11 residues pruned to eliminate duplicates Z: 14 8.436 1.702 0.125 0.427 0.923 0.538 N 1.428 Z: 13 7.159 1.685 0.269 0.455 0.917 0.667 CB 1.104 Z: 16 6.035 1.590 0.458 0.508 0.800 0.600 CB 0.834 Z: 17 14.237 2.031 0.630 0.607 0.750 0.688 CB 1.295 17 residues pruned to eliminate duplicates Z: 10 6.658 1.725 0.649 0.359 0.667 0.333 CB 1.361 Z: 7 6.526 1.736 0.437 0.695 0.833 0.833 N 1.072 7 residues pruned to eliminate duplicates Z: 35 12.419 1.674 0.512 0.480 0.824 0.529 CB 1.043 25 residues pruned to eliminate duplicates Z: 16 10.588 1.717 0.700 0.486 0.800 0.533 CB 1.188 13 residues pruned to eliminate duplicates Z: 15 7.081 1.765 0.468 0.323 0.714 0.357 CB 1.243 19 residues pruned to eliminate duplicates Z: 7 4.454 1.525 0.086 0.794 0.833 0.500 CB 1.018 Z: 6 5.442 1.777 0.528 0.792 0.800 0.600 CB 0.867 Z: 7 6.948 1.902 0.537 0.802 1.000 0.833 CB 0.745 7 residues pruned to eliminate duplicates Z: 7 8.529 1.564 0.670 0.733 0.833 0.500 N 1.297 Z: 8 4.236 1.743 0.523 0.359 0.571 0.286 N 1.229 Z: 9 11.817 1.938 0.287 0.712 1.000 0.750 CB 1.383 11 residues pruned to eliminate duplicates Z: 7 11.116 1.793 0.358 0.857 1.000 0.833 CB 1.374 Z: 11 7.643 1.596 0.220 0.873 1.000 0.700 CB 0.904 Z: 8 5.738 1.559 0.428 0.805 0.714 0.714 CB 1.045 Z: 9 6.585 1.816 0.111 0.537 0.875 0.500 N 1.272 9 residues pruned to eliminate duplicates Z: 8 5.535 1.549 0.241 0.511 1.000 0.857 O 1.077 Z: 9 5.548 1.563 0.504 0.522 1.000 0.625 N 0.817 6 1.580 1.431 0.652 0.575 0.800 0.600 CB 0.347 ? Z: 8 7.269 1.817 0.514 0.505 1.000 0.714 CB 0.994 8 residues pruned to eliminate duplicates Z: 9 4.428 1.537 0.158 0.440 0.750 0.375 CB 1.246 Z: 13 6.340 1.748 0.340 0.453 0.833 0.417 CB 0.984 8 residues pruned to eliminate duplicates 6 1.541 1.575 0.365 0.281 0.600 0.400 CB 0.685 ? Z: 6 2.286 1.461 0.198 0.430 0.600 0.600 CB 1.048 5 residues pruned to eliminate duplicates Z: 14 13.935 1.755 0.792 0.771 0.846 0.538 CB 1.143 14 residues pruned to eliminate duplicates Z: 9 6.894 1.926 0.557 0.537 0.875 0.500 CB 0.897 9 residues pruned to eliminate duplicates Z: 8 3.094 1.875 0.211 0.337 0.571 0.429 CB 1.076 8 residues pruned to eliminate duplicates Z: 9 7.113 1.516 0.432 0.829 0.875 0.875 CB 0.996 8 residues pruned to eliminate duplicates Z: 6 5.324 1.544 0.039 0.881 1.000 1.000 N 1.075 Z: 7 6.755 1.537 0.473 0.696 0.833 0.833 CB 1.222 7 residues pruned to eliminate duplicates Z: 11 15.835 1.803 0.715 0.622 1.000 0.700 O 1.443 Z: 9 3.733 1.850 0.797 0.429 0.625 0.500 CB 0.684 9 residues pruned to eliminate duplicates Z: 8 6.390 1.559 0.478 0.471 0.857 0.571 N 1.259 8 residues pruned to eliminate duplicates Z: 8 7.002 1.894 0.211 0.682 0.857 0.857 CB 1.139 Z: 13 6.080 1.761 0.385 0.431 0.833 0.500 CB 0.927 Z: 13 8.534 1.596 0.499 0.426 0.917 0.667 N 1.214 11 residues pruned to eliminate duplicates Z: 11 7.539 1.637 0.162 0.473 1.000 0.600 CB 1.289 Z: 7 9.171 1.823 0.622 0.659 0.833 0.833 CB 1.310 7 residues pruned to eliminate duplicates Z: 7 2.320 1.658 0.216 0.364 0.667 0.333 CB 0.815 7 residues pruned to eliminate duplicates Z: 13 8.038 1.811 0.163 0.477 0.917 0.500 N 1.231 Z: 8 3.636 1.664 0.089 0.389 0.714 0.571 CB 1.195 Z: 7 2.325 1.746 -0.216 0.232 0.667 0.500 CB 1.421 Z: 7 6.442 1.613 0.131 0.573 1.000 0.667 N 1.345 6 residues pruned to eliminate duplicates Z: 8 11.166 1.869 0.678 0.818 1.000 0.857 CB 1.021 8 residues pruned to eliminate duplicates Z: 7 6.933 1.733 0.476 0.536 0.833 0.333 N 1.281 7 residues pruned to eliminate duplicates Z: 15 11.462 1.587 0.505 0.797 0.929 0.786 CB 1.065 Z: 12 5.369 1.529 0.467 0.362 0.818 0.364 CB 1.024 Z: 9 14.372 1.940 0.467 0.856 1.000 1.000 CB 1.317 9 residues pruned to eliminate duplicates Z: 10 6.633 1.869 0.329 0.575 1.000 0.444 CB 0.828 Z: 17 8.137 1.689 0.252 0.484 0.938 0.625 CB 1.043 Z: 10 9.365 1.855 0.294 0.558 0.889 0.556 CB 1.382 10 residues pruned to eliminate duplicates Z: 11 8.013 1.541 0.473 0.854 0.900 0.600 CB 0.916 7 residues pruned to eliminate duplicates Z: 14 7.230 1.616 0.353 0.745 0.923 0.615 CB 0.798 Z: 6 4.894 1.696 0.042 0.458 1.000 0.600 CB 1.293 Z: 7 3.036 1.720 0.347 0.253 0.500 0.500 O 1.422 Z: 12 15.239 1.891 0.655 0.671 0.909 0.636 CB 1.379 11 residues pruned to eliminate duplicates Z: 8 5.478 1.588 0.256 0.610 0.857 0.714 CB 1.091 Z: 11 13.456 1.809 0.716 0.642 0.900 0.900 CB 1.334 Z: 13 7.767 1.749 0.602 0.434 0.667 0.583 N 1.285 13 residues pruned to eliminate duplicates Z: 18 16.335 1.750 0.636 0.668 0.941 0.706 CB 1.258 18 residues pruned to eliminate duplicates Z: 23 11.851 1.827 0.300 0.522 0.773 0.455 CB 1.347 25 residues pruned to eliminate duplicates Z: 11 14.123 1.839 0.631 0.609 0.900 0.900 CB 1.492 11 residues pruned to eliminate duplicates Z: 17 17.411 1.817 0.628 0.804 0.875 0.438 CB 1.290 16 residues pruned to eliminate duplicates Z: 7 11.123 1.857 0.362 0.841 1.000 0.833 CB 1.339 7 residues pruned to eliminate duplicates Z: 6 4.384 1.694 0.076 0.832 1.000 1.000 CB 0.807 Z: 6 2.608 1.682 0.639 0.294 0.600 0.400 CB 0.888 Z: 23 11.284 1.661 0.521 0.506 0.909 0.545 CB 1.041 21 residues pruned to eliminate duplicates Z: 7 2.413 1.664 0.799 0.870 1.000 1.000 CB 0.240 Z: 15 9.057 1.827 0.569 0.521 0.857 0.429 CB 0.965 15 residues pruned to eliminate duplicates Z: 19 21.055 1.754 0.576 0.849 0.944 0.611 CB 1.409 19 residues pruned to eliminate duplicates 6 1.705 1.489 0.904 0.325 0.400 0.400 N 0.815 ? Z: 6 2.095 1.733 0.121 0.473 0.600 0.400 CB 0.826 Z: 12 5.629 1.773 0.316 0.396 0.727 0.364 N 1.116 18 residues pruned to eliminate duplicates Z: 8 9.353 1.844 0.544 0.894 0.857 0.714 CB 1.039 7 residues pruned to eliminate duplicates Z: 9 8.375 1.909 0.404 0.394 1.000 0.375 N 1.236 9 residues pruned to eliminate duplicates Z: 17 18.854 1.733 0.963 0.624 0.812 0.812 N 1.517 17 residues pruned to eliminate duplicates Z: 8 6.203 1.680 0.273 0.509 0.857 0.429 N 1.267 Z: 13 11.577 1.757 0.385 0.551 0.917 0.667 CB 1.425 13 residues pruned to eliminate duplicates Z: 6 5.285 1.801 0.316 0.585 1.000 0.800 CB 0.919 6 residues pruned to eliminate duplicates Z: 22 14.695 1.799 0.616 0.480 0.952 0.524 CB 1.182 33 residues pruned to eliminate duplicates Z: 6 5.863 1.606 0.946 0.787 1.000 0.600 CB 0.652 Z: 6 2.676 1.400 0.723 0.298 0.800 0.400 O 0.777 Z: 6 4.791 1.948 0.112 0.442 0.800 0.800 CB 1.313 Z: 8 5.584 1.720 0.256 0.430 0.857 0.714 CB 1.225 8 residues pruned to eliminate duplicates 6 1.392 1.275 0.388 0.310 0.600 0.400 N 0.724 ? Z: 17 5.775 1.803 0.492 0.458 0.688 0.438 CB 0.815 17 residues pruned to eliminate duplicates Z: 6 8.825 1.557 0.743 0.803 1.000 0.800 N 1.116 Z: 7 5.291 1.751 0.076 0.412 1.000 0.333 CB 1.258 7 residues pruned to eliminate duplicates Z: 10 5.550 1.752 0.164 0.339 0.889 0.444 CB 1.217 10 residues pruned to eliminate duplicates Z: 8 7.866 1.603 0.348 0.861 0.857 0.571 CB 1.180 Z: 8 3.184 1.609 0.152 0.499 0.714 0.429 CB 0.910 4 residues pruned to eliminate duplicates Z: 17 24.248 1.805 0.891 0.623 1.000 0.688 N 1.581 17 residues pruned to eliminate duplicates Z: 12 5.641 1.882 0.019 0.485 0.727 0.364 CB 1.238 12 residues pruned to eliminate duplicates Z: 9 5.449 1.551 0.563 0.417 0.750 0.375 N 1.156 Z: 13 10.957 1.587 0.576 0.807 0.833 0.333 CB 1.162 12 residues pruned to eliminate duplicates Z: 7 10.332 1.611 0.777 0.831 1.000 0.667 N 1.107 8 residues pruned to eliminate duplicates Z: 6 4.807 1.658 0.422 0.775 0.800 0.800 CB 0.894 Z: 13 6.160 1.724 0.203 0.479 0.833 0.500 CB 1.051 13 residues pruned to eliminate duplicates Z: 18 19.193 1.832 0.705 0.490 1.000 0.529 N 1.505 18 residues pruned to eliminate duplicates Z: 11 8.623 1.762 0.546 0.473 0.900 0.700 CB 1.143 11 residues pruned to eliminate duplicates Z: 12 7.119 1.413 0.343 0.836 1.000 0.727 CB 0.847 7 residues pruned to eliminate duplicates Z: 12 13.851 1.808 0.636 0.751 0.909 0.636 CB 1.241 12 residues pruned to eliminate duplicates Z: 11 6.714 1.587 0.247 0.735 0.900 0.600 CB 0.965 10 residues pruned to eliminate duplicates Z: 7 3.203 1.550 0.606 0.233 0.667 0.333 CB 1.075 7 residues pruned to eliminate duplicates Z: 9 4.155 1.398 0.365 0.752 0.875 0.500 CB 0.703 Z: 8 5.551 1.689 0.242 0.838 1.000 0.857 CB 0.748 7 residues pruned to eliminate duplicates Z: 23 9.417 1.757 0.372 0.563 0.864 0.591 CB 0.908 21 residues pruned to eliminate duplicates Z: 8 6.919 1.891 0.222 0.736 0.857 0.857 CB 1.068 6 residues pruned to eliminate duplicates Z: 11 3.134 1.489 0.446 0.384 0.600 0.500 CB 0.868 Z: 9 3.437 1.749 0.087 0.205 0.750 0.375 CB 1.209 9 residues pruned to eliminate duplicates Z: 6 2.457 1.320 0.612 0.548 0.600 0.600 N 0.822 Z: 10 4.646 1.481 0.651 0.512 0.667 0.333 CB 0.939 Z: 7 7.898 1.698 0.652 0.531 1.000 0.500 O 1.116 7 residues pruned to eliminate duplicates Z: 14 5.938 1.717 0.151 0.500 0.846 0.538 CB 0.986 11 residues pruned to eliminate duplicates Z: 11 5.027 1.730 0.715 0.532 0.700 0.600 CB 0.742 11 residues pruned to eliminate duplicates Z: 11 9.589 1.544 0.710 0.638 0.800 0.700 N 1.261 11 residues pruned to eliminate duplicates Z: 21 6.297 1.575 0.249 0.343 0.750 0.350 CB 1.132 Z: 11 8.917 1.903 0.154 0.582 0.900 0.600 CB 1.318 12 residues pruned to eliminate duplicates Z: 8 7.768 1.603 0.485 0.562 0.857 0.857 CB 1.356 8 residues pruned to eliminate duplicates Z: 12 5.112 1.520 0.801 0.251 0.636 0.364 CB 1.177 9 residues pruned to eliminate duplicates Z: 15 11.952 1.629 0.754 0.481 0.857 0.500 CB 1.330 15 residues pruned to eliminate duplicates Z: 15 7.371 1.742 0.083 0.484 0.786 0.500 CB 1.350 6 residues pruned to eliminate duplicates Z: 8 3.264 1.326 0.651 0.309 0.714 0.429 CB 0.975 Z: 18 15.190 1.747 0.400 0.867 0.941 0.824 CB 1.171 18 residues pruned to eliminate duplicates Z: 15 13.369 1.743 0.335 0.575 1.000 0.643 CB 1.429 Z: 9 4.732 1.623 0.365 0.486 0.750 0.625 N 1.022 9 residues pruned to eliminate duplicates Z: 7 5.033 1.490 0.358 0.621 0.833 0.833 O 1.086 7 residues pruned to eliminate duplicates Z: 10 3.941 1.712 0.244 0.260 0.778 0.556 CB 1.044 Z: 6 5.803 1.712 0.506 0.869 1.000 0.800 CB 0.735 6 residues pruned to eliminate duplicates Z: 18 10.355 1.772 0.514 0.509 0.765 0.471 CB 1.213 15 residues pruned to eliminate duplicates Z: 15 10.296 1.775 0.678 0.444 0.857 0.500 CB 1.141 15 residues pruned to eliminate duplicates Z: 6 5.341 1.740 0.294 0.662 1.000 0.800 CB 0.913 6 residues pruned to eliminate duplicates Z: 13 12.285 1.732 0.629 0.617 0.833 0.667 CB 1.350 12 residues pruned to eliminate duplicates Z: 6 7.797 1.391 0.650 0.762 1.000 0.800 O 1.204 Z: 10 4.508 1.677 0.316 0.651 0.889 0.778 CB 0.666 Z: 10 4.062 1.644 0.141 0.399 0.889 0.444 CB 0.902 10 residues pruned to eliminate duplicates Z: 10 7.031 1.648 0.175 0.741 0.889 0.889 CB 1.097 11 residues pruned to eliminate duplicates Z: 8 5.327 1.566 0.895 0.442 0.857 0.571 N 0.840 Z: 8 4.649 1.590 0.242 0.568 0.857 0.714 CB 0.972 Z: 17 14.204 1.780 0.517 0.565 0.875 0.688 CB 1.412 17 residues pruned to eliminate duplicates Z: 18 19.325 1.812 0.562 0.804 0.941 0.471 CB 1.350 18 residues pruned to eliminate duplicates Z: 11 11.113 1.806 0.617 0.564 0.900 0.700 CB 1.257 11 residues pruned to eliminate duplicates Z: 8 3.106 1.588 -0.073 0.395 0.857 0.571 CB 1.039 Z: 7 3.864 1.487 0.487 0.192 0.833 0.500 N 1.238 8 1.624 1.158 0.498 0.195 0.571 0.143 N 0.891 ? Z: 6 2.055 1.257 0.311 0.581 0.800 0.800 CB 0.645 Z: 12 7.371 1.439 0.786 0.749 0.818 0.455 CB 0.846 12 residues pruned to eliminate duplicates Z: 8 3.568 1.673 0.322 0.269 0.857 0.429 CB 0.924 8 residues pruned to eliminate duplicates Z: 9 2.830 1.422 0.343 0.312 0.625 0.500 N 1.032 Z: 8 6.431 1.611 0.197 0.643 0.857 0.714 N 1.286 7 residues pruned to eliminate duplicates Z: 14 8.986 1.672 0.353 0.820 0.923 0.769 CB 0.904 14 residues pruned to eliminate duplicates Z: 14 5.220 1.601 0.305 0.498 0.769 0.538 CB 0.902 Z: 6 2.381 1.786 0.468 0.100 0.600 0.400 CB 1.129 Z: 9 6.333 1.839 0.432 0.499 0.875 0.625 CB 0.973 6 residues pruned to eliminate duplicates Z: 8 4.178 1.771 -0.187 0.631 0.857 0.571 CB 1.131 Z: 22 8.403 1.655 0.545 0.494 0.810 0.524 CB 0.891 22 residues pruned to eliminate duplicates Z: 7 5.023 1.666 -0.098 0.859 1.000 0.667 CB 1.004 6 residues pruned to eliminate duplicates Z: 6 4.242 1.661 -0.297 0.847 1.000 0.800 O 1.206 6 residues pruned to eliminate duplicates Z: 21 12.148 1.669 0.538 0.533 0.800 0.500 CB 1.281 21 residues pruned to eliminate duplicates Z: 8 6.500 1.640 0.745 0.445 0.857 0.571 N 1.060 Z: 21 12.819 1.639 0.406 0.801 0.950 0.700 CB 1.007 14 residues pruned to eliminate duplicates Z: 12 10.198 1.647 0.416 0.866 1.000 0.909 CB 0.966 12 residues pruned to eliminate duplicates Z: 8 5.305 1.664 0.116 0.549 1.000 0.714 CB 1.029 Z: 7 8.624 1.628 0.429 0.784 1.000 0.500 N 1.179 7 residues pruned to eliminate duplicates 7 0.810 1.194 0.069 0.335 1.000 0.667 C 0.310 ? Z: 8 3.252 1.445 0.360 0.771 0.857 0.571 CB 0.574 6 residues pruned to eliminate duplicates Z: 7 3.789 1.418 0.376 0.406 0.833 0.667 N 1.050 Z: 10 9.115 1.794 0.679 0.511 1.000 0.778 CB 0.998 10 residues pruned to eliminate duplicates Z: 10 2.148 1.419 0.183 0.306 0.778 0.556 CB 0.680 10 residues pruned to eliminate duplicates Z: 9 3.869 1.422 -0.041 0.505 1.000 0.625 CB 0.999 5 residues pruned to eliminate duplicates Z: 14 14.186 1.712 0.536 0.868 0.846 0.692 CB 1.293 14 residues pruned to eliminate duplicates Z: 12 5.341 1.473 0.697 0.756 0.818 0.727 CB 0.627 10 residues pruned to eliminate duplicates Z: 9 4.758 1.925 0.449 0.386 0.625 0.500 CB 1.089 13 residues pruned to eliminate duplicates Z: 16 5.190 1.658 0.396 0.333 0.733 0.533 CB 0.948 19 residues pruned to eliminate duplicates Z: 19 20.704 1.786 0.584 0.843 0.944 0.778 CB 1.360 19 residues pruned to eliminate duplicates Z: 19 21.152 1.774 0.666 0.859 0.944 0.611 CB 1.314 19 residues pruned to eliminate duplicates Z: 10 3.791 1.790 0.230 0.292 0.667 0.556 CB 1.087 10 residues pruned to eliminate duplicates Z: 7 6.154 1.682 0.461 0.760 1.000 0.667 CB 0.811 7 residues pruned to eliminate duplicates Z: 34 15.697 1.811 0.433 0.568 0.909 0.576 CB 1.084 34 residues pruned to eliminate duplicates Z: 7 6.070 1.516 0.161 0.827 1.000 0.667 N 1.061 6 residues pruned to eliminate duplicates Z: 7 4.609 1.449 0.039 0.766 1.000 0.833 O 0.987 7 residues pruned to eliminate duplicates Z: 22 10.635 1.776 0.710 0.479 0.905 0.524 CB 0.863 22 residues pruned to eliminate duplicates Z: 9 4.241 1.692 0.027 0.422 0.875 0.750 CB 1.069 9 residues pruned to eliminate duplicates Z: 8 3.542 1.617 0.424 0.371 0.714 0.429 CB 0.934 8 residues pruned to eliminate duplicates Z: 14 3.747 1.569 0.541 0.209 0.615 0.385 CB 0.986 Z: 6 3.157 1.740 -0.250 0.687 1.000 0.800 CB 0.912 6 residues pruned to eliminate duplicates Z: 9 4.041 1.407 0.331 0.443 0.750 0.375 CB 1.079 Z: 6 4.840 1.787 0.248 0.583 1.000 0.600 CB 0.897 Z: 20 15.235 1.662 0.482 0.823 0.947 0.632 CB 1.132 21 residues pruned to eliminate duplicates Z: 13 9.360 1.521 0.610 0.866 0.917 0.750 CB 0.881 13 residues pruned to eliminate duplicates Z: 6 2.443 1.430 0.314 0.612 0.800 0.600 CB 0.654 6 residues pruned to eliminate duplicates Z: 8 8.349 1.811 0.382 0.866 1.000 0.857 CB 0.923 13 residues pruned to eliminate duplicates Z: 14 11.122 1.573 0.845 0.849 0.923 0.538 CB 0.853 13 residues pruned to eliminate duplicates Z: 8 9.643 1.590 0.538 0.853 1.000 0.571 CB 1.101 8 residues pruned to eliminate duplicates Z: 9 8.178 1.501 0.586 0.808 0.875 0.500 CB 1.061 9 residues pruned to eliminate duplicates Z: 17 6.337 1.746 0.322 0.499 0.750 0.625 CB 0.917 15 residues pruned to eliminate duplicates Z: 13 9.749 1.735 0.739 0.505 0.833 0.750 CB 1.113 10 residues pruned to eliminate duplicates Z: 7 6.156 1.861 -0.036 0.707 1.000 0.833 CB 1.161 8 residues pruned to eliminate duplicates Z: 20 19.545 1.709 0.699 0.847 0.947 0.737 CB 1.210 20 residues pruned to eliminate duplicates Z: 9 3.329 1.464 0.327 0.185 0.875 0.375 N 1.010 Z: 7 2.183 1.285 0.051 0.466 0.833 0.667 O 0.820 Z: 6 6.844 1.921 0.041 0.862 1.000 1.000 CB 1.124 6 residues pruned to eliminate duplicates Z: 7 3.318 1.354 0.397 0.380 1.000 0.500 CB 0.813 Z: 7 4.073 1.556 0.111 0.346 1.000 0.667 CB 1.137 5 residues pruned to eliminate duplicates Z: 8 4.496 1.440 0.388 0.334 0.857 0.429 N 1.189 8 residues pruned to eliminate duplicates Z: 6 6.246 1.672 0.596 0.629 0.800 0.600 O 1.160 6 0.919 1.492 -0.049 0.132 0.400 0.400 O 1.146 ? Z: 6 2.184 1.185 -0.017 0.748 0.800 0.600 N 0.840 Z: 33 9.707 1.723 0.276 0.470 0.844 0.562 CB 0.954 23 residues pruned to eliminate duplicates Z: 13 6.279 1.744 0.464 0.474 0.833 0.583 CB 0.875 10 residues pruned to eliminate duplicates Z: 8 4.269 1.539 0.462 0.465 0.571 0.571 O 1.301 8 residues pruned to eliminate duplicates Z: 8 6.623 1.330 0.897 0.869 1.000 1.000 CB 0.725 8 residues pruned to eliminate duplicates Z: 15 8.574 1.537 0.500 0.689 0.929 0.714 CB 0.900 15 residues pruned to eliminate duplicates Z: 10 9.993 1.674 0.578 0.638 0.889 0.889 CB 1.247 10 residues pruned to eliminate duplicates Z: 12 10.478 1.849 0.632 0.517 0.727 0.636 CB 1.415 12 residues pruned to eliminate duplicates Z: 17 10.207 1.801 0.536 0.681 0.875 0.625 CB 0.893 17 residues pruned to eliminate duplicates Z: 13 15.460 1.806 0.749 0.651 0.917 0.583 CB 1.340 18 residues pruned to eliminate duplicates Z: 6 2.496 1.057 0.012 0.711 1.000 0.800 CB 0.862 Z: 8 3.295 1.409 0.228 0.380 0.857 0.571 N 0.954 8 residues pruned to eliminate duplicates Z: 13 10.961 1.596 0.493 0.820 1.000 0.833 CB 1.006 14 residues pruned to eliminate duplicates Z: 6 3.180 1.401 0.230 0.487 1.000 0.600 CB 0.836 Z: 6 2.112 1.462 0.230 0.432 0.800 0.400 CB 0.705 Z: 6 4.002 1.480 0.280 0.584 0.800 0.600 CB 1.089 Z: 6 3.009 1.301 0.683 0.297 0.800 0.600 N 0.964 Z: 11 3.347 1.334 0.273 0.390 0.800 0.600 N 0.876 11 residues pruned to eliminate duplicates 6 1.170 1.158 0.393 0.258 0.800 0.400 CB 0.535 ? 6 1.303 1.380 0.532 0.720 0.600 0.600 CB 0.376 ? Z: 10 7.731 1.790 -0.038 0.762 1.000 0.889 CB 1.186 9 residues pruned to eliminate duplicates Z: 7 3.698 1.652 0.181 0.638 1.000 0.667 CB 0.680 Z: 7 2.602 1.531 0.323 0.395 0.667 0.333 O 0.879 Z: 6 6.647 1.617 0.663 0.627 0.800 0.400 O 1.226 6 residues pruned to eliminate duplicates Z: 20 9.529 1.652 0.443 0.403 0.842 0.474 CB 1.207 17 residues pruned to eliminate duplicates Z: 16 8.083 1.757 0.251 0.657 0.933 0.800 CB 0.879 16 residues pruned to eliminate duplicates Z: 19 6.169 1.622 0.330 0.352 0.833 0.556 CB 0.949 19 residues pruned to eliminate duplicates Z: 10 3.396 1.473 0.331 0.332 0.778 0.333 CB 0.892 10 residues pruned to eliminate duplicates Z: 11 5.832 1.427 0.530 0.357 0.900 0.500 CB 1.095 Z: 10 4.102 1.572 0.595 0.400 0.667 0.444 N 0.909 10 residues pruned to eliminate duplicates Z: 12 7.463 1.829 0.331 0.564 0.727 0.545 CB 1.194 12 residues pruned to eliminate duplicates Z: 13 5.037 1.400 0.416 0.267 0.833 0.417 N 1.147 13 residues pruned to eliminate duplicates Z: 13 6.033 1.698 0.187 0.348 0.833 0.583 N 1.223 13 residues pruned to eliminate duplicates Z: 6 6.419 1.851 0.450 0.628 0.800 0.800 CB 1.186 6 residues pruned to eliminate duplicates Z: 21 6.186 1.610 0.085 0.445 0.750 0.500 CB 1.117 19 residues pruned to eliminate duplicates Z: 9 5.155 1.681 0.499 0.379 0.750 0.375 CB 1.097 9 residues pruned to eliminate duplicates Z: 16 6.773 1.507 0.403 0.294 0.867 0.467 CB 1.202 6 1.999 1.301 0.125 0.407 0.600 0.600 CB 1.123 ? Z: 10 8.716 1.790 0.515 0.503 0.889 0.667 CB 1.202 10 residues pruned to eliminate duplicates Z: 11 9.521 1.687 0.826 0.688 0.800 0.800 N 1.029 11 residues pruned to eliminate duplicates Z: 18 18.154 1.783 0.514 0.583 0.941 0.765 N 1.599 18 residues pruned to eliminate duplicates Z: 20 12.248 1.867 0.383 0.513 0.789 0.632 CB 1.361 38 residues pruned to eliminate duplicates Z: 10 6.616 1.403 0.506 0.776 0.889 0.556 CB 0.921 Z: 15 5.189 1.422 0.344 0.319 0.857 0.500 CB 1.033 11 residues pruned to eliminate duplicates Z: 6 3.827 1.499 0.735 0.349 0.800 0.200 CA 0.969 Z: 13 10.000 1.762 0.384 0.593 0.917 0.750 CB 1.182 13 residues pruned to eliminate duplicates Z: 6 2.063 1.361 0.734 0.291 0.800 0.600 CB 0.618 Z: 6 2.589 1.662 0.323 0.472 0.800 0.800 CB 0.677 Z: 6 4.941 1.460 0.245 0.440 1.000 0.800 CB 1.293 Z: 9 9.068 1.588 0.619 0.835 1.000 0.750 CB 0.934 9 residues pruned to eliminate duplicates Z: 17 9.803 1.721 0.363 0.594 0.875 0.688 CB 1.092 17 residues pruned to eliminate duplicates Z: 8 4.222 1.769 -0.071 0.571 0.857 0.857 CB 1.058 Z: 13 4.096 1.365 0.528 0.720 0.667 0.500 CB 0.697 11 residues pruned to eliminate duplicates Z: 9 2.799 1.424 0.235 0.425 0.750 0.375 CB 0.811 Z: 11 10.591 1.817 0.430 0.683 0.800 0.800 CB 1.361 11 residues pruned to eliminate duplicates 6 1.128 1.318 0.078 0.304 0.600 0.400 CB 0.736 ? Z: 10 7.662 1.704 0.321 0.593 0.778 0.778 CB 1.335 Using tripeptides from previous cycle as seeds Z: 7 2.680 1.130 1.030 0.432 0.833 0.667 N 0.614 7 residues pruned to eliminate duplicates Z: 17 9.329 1.801 0.647 0.345 0.688 0.500 CB 1.353 17 residues pruned to eliminate duplicates Z: 20 11.119 1.693 0.746 0.491 0.789 0.474 CB 1.103 16 residues pruned to eliminate duplicates Z: 6 3.922 1.508 0.304 0.387 1.000 1.000 CA 1.005 6 residues pruned to eliminate duplicates Z: 23 8.750 1.596 0.607 0.344 0.773 0.591 CB 1.116 23 residues pruned to eliminate duplicates Z: 14 9.660 1.760 0.474 0.527 0.769 0.615 CB 1.308 14 residues pruned to eliminate duplicates Z: 11 11.377 1.866 0.327 0.584 1.000 0.500 CB 1.341 11 residues pruned to eliminate duplicates Z: 13 5.356 1.525 0.105 0.384 0.833 0.333 O 1.246 8 residues pruned to eliminate duplicates Z: 6 4.407 1.514 0.510 0.424 1.000 0.800 O 0.933 6 residues pruned to eliminate duplicates Z: 20 6.884 1.588 0.356 0.271 0.842 0.474 CB 1.130 22 residues pruned to eliminate duplicates Z: 6 3.225 1.491 0.514 0.623 0.600 0.400 O 0.948 6 residues pruned to eliminate duplicates Z: 10 4.342 1.596 -0.006 0.326 0.889 0.667 N 1.242 10 residues pruned to eliminate duplicates Z: 13 5.237 1.688 0.315 0.257 0.833 0.333 CB 1.081 13 residues pruned to eliminate duplicates Z: 9 6.402 1.660 0.241 0.427 0.875 0.375 O 1.354 9 residues pruned to eliminate duplicates Z: 10 9.944 1.693 0.589 0.450 1.000 0.667 N 1.297 9 residues pruned to eliminate duplicates Z: 6 3.665 1.608 0.257 0.559 0.600 0.400 N 1.276 6 residues pruned to eliminate duplicates Z: 8 4.345 1.355 0.235 0.443 0.857 0.571 CB 1.214 10 residues pruned to eliminate duplicates Z: 6 2.658 1.364 0.108 0.531 0.800 0.400 CB 0.953 6 residues pruned to eliminate duplicates Z: 8 7.177 1.717 0.111 0.544 1.000 0.286 CB 1.363 8 residues pruned to eliminate duplicates Z: 9 2.484 1.577 0.437 0.517 0.750 0.375 CB 0.508 9 residues pruned to eliminate duplicates Z: 6 3.799 1.500 0.714 0.391 0.800 0.400 CB 0.927 4 residues pruned to eliminate duplicates Z: 8 8.798 1.395 1.067 0.751 1.000 0.286 CB 0.922 10 residues pruned to eliminate duplicates Z: 6 2.967 1.066 0.666 0.421 1.000 0.600 N 0.812 8 residues pruned to eliminate duplicates Z: 7 3.261 1.230 0.620 0.433 1.000 0.833 CB 0.716 6 residues pruned to eliminate duplicates Z: 6 3.555 1.369 0.743 0.339 1.000 0.400 O 0.794 6 residues pruned to eliminate duplicates Z: 6 3.286 1.362 0.288 0.222 1.000 0.400 N 1.160 6 residues pruned to eliminate duplicates Z: 14 6.123 1.626 0.215 0.383 0.846 0.462 CB 1.151 14 residues pruned to eliminate duplicates Z: 15 8.618 1.585 0.522 0.373 0.857 0.571 CB 1.276 11 residues pruned to eliminate duplicates Z: 6 8.729 1.645 1.076 0.494 1.000 0.400 CB 1.150 4 residues pruned to eliminate duplicates Z: 6 4.124 1.380 0.691 0.411 1.000 1.000 O 0.868 6 residues pruned to eliminate duplicates Z: 12 11.933 1.766 0.414 0.596 0.909 0.818 CB 1.446 12 residues pruned to eliminate duplicates Z: 8 3.421 1.329 0.335 0.681 0.857 0.571 CB 0.720 6 residues pruned to eliminate duplicates Z: 9 9.890 1.397 0.871 0.824 0.875 0.500 CB 1.154 7 residues pruned to eliminate duplicates Z: 10 7.300 1.314 0.910 0.689 0.778 0.333 N 1.048 9 residues pruned to eliminate duplicates Z: 9 9.637 1.411 0.909 0.824 0.875 0.625 CB 1.092 10 residues pruned to eliminate duplicates Z: 10 8.870 1.280 0.809 0.731 1.000 0.444 CB 1.038 11 residues pruned to eliminate duplicates Z: 12 12.471 1.756 0.501 0.745 1.000 0.636 CB 1.146 9 residues pruned to eliminate duplicates Z: 13 12.524 1.758 0.556 0.695 0.917 0.667 CB 1.207 13 residues pruned to eliminate duplicates Z: 11 10.438 1.769 0.549 0.779 0.900 0.500 CB 1.046 11 residues pruned to eliminate duplicates Z: 15 11.640 1.791 0.435 0.490 1.000 0.571 CB 1.222 16 residues pruned to eliminate duplicates Z: 8 13.370 2.005 0.416 0.862 1.000 0.857 CB 1.306 8 residues pruned to eliminate duplicates Z: 17 13.807 1.800 0.465 0.588 1.000 0.812 CB 1.202 17 residues pruned to eliminate duplicates Z: 17 10.789 1.774 0.372 0.557 0.938 0.562 CB 1.119 17 residues pruned to eliminate duplicates Z: 16 10.471 1.725 0.532 0.457 0.867 0.533 CB 1.233 16 residues pruned to eliminate duplicates Z: 20 9.933 1.784 0.561 0.388 0.789 0.579 CB 1.168 20 residues pruned to eliminate duplicates Z: 18 11.778 1.666 0.539 0.584 0.882 0.706 CB 1.164 15 residues pruned to eliminate duplicates Z: 14 13.855 1.664 0.732 0.837 0.846 0.615 CB 1.178 14 residues pruned to eliminate duplicates Z: 13 9.267 1.729 0.594 0.736 0.750 0.500 CB 1.046 13 residues pruned to eliminate duplicates Z: 23 13.779 1.773 0.459 0.561 0.909 0.682 CB 1.177 23 residues pruned to eliminate duplicates Z: 12 10.986 1.528 0.491 0.720 0.909 0.545 O 1.310 6 residues pruned to eliminate duplicates Z: 10 7.637 1.393 0.487 0.817 0.889 0.667 CB 1.050 10 residues pruned to eliminate duplicates Z: 6 2.842 1.434 0.483 0.476 0.800 0.800 CB 0.766 6 residues pruned to eliminate duplicates Z: 10 8.852 1.690 0.378 0.573 0.889 0.667 CB 1.329 10 residues pruned to eliminate duplicates Z: 9 9.956 1.715 0.426 0.591 1.000 0.750 CB 1.319 10 residues pruned to eliminate duplicates Z: 6 8.379 1.704 0.738 0.730 1.000 0.400 CB 1.029 6 residues pruned to eliminate duplicates Z: 9 11.032 1.735 0.463 0.671 1.000 0.625 CB 1.312 9 residues pruned to eliminate duplicates Z: 9 6.123 1.693 0.388 0.627 0.875 0.625 CB 0.935 9 residues pruned to eliminate duplicates Z: 10 7.148 1.666 0.408 0.569 0.778 0.333 CB 1.222 10 residues pruned to eliminate duplicates Z: 10 9.638 1.696 0.615 0.541 0.889 0.556 CB 1.267 10 residues pruned to eliminate duplicates Z: 8 7.663 1.607 0.364 0.669 0.857 0.714 N 1.319 Z: 9 6.244 1.635 0.300 0.623 0.750 0.500 CB 1.233 16 residues pruned to eliminate duplicates Z: 11 9.349 1.540 0.395 0.786 0.900 0.500 O 1.188 10 residues pruned to eliminate duplicates Z: 15 8.731 1.512 0.567 0.778 0.857 0.500 CB 0.899 15 residues pruned to eliminate duplicates Z: 20 8.268 1.716 0.385 0.398 0.789 0.421 CB 1.126 9 residues pruned to eliminate duplicates Z: 11 9.903 1.616 0.669 0.775 0.900 0.600 CB 1.011 11 residues pruned to eliminate duplicates Z: 21 9.819 1.742 0.429 0.429 0.750 0.450 CB 1.265 19 residues pruned to eliminate duplicates Z: 8 5.673 1.617 0.538 0.749 0.714 0.429 CB 0.966 8 residues pruned to eliminate duplicates Z: 12 7.933 1.770 0.444 0.601 0.727 0.364 CB 1.168 12 residues pruned to eliminate duplicates Z: 19 9.559 1.674 0.413 0.516 0.778 0.278 CB 1.206 19 residues pruned to eliminate duplicates Z: 12 7.067 1.721 0.227 0.605 0.818 0.364 CB 1.116 12 residues pruned to eliminate duplicates Z: 16 4.146 1.670 0.148 0.305 0.667 0.467 CB 1.041 16 residues pruned to eliminate duplicates Z: 11 3.697 1.770 0.075 0.243 0.700 0.400 CB 1.181 11 residues pruned to eliminate duplicates Z: 8 5.532 1.812 0.062 0.460 1.000 0.857 CB 1.132 8 residues pruned to eliminate duplicates Z: 8 7.600 1.816 0.294 0.562 1.000 0.857 CB 1.151 8 residues pruned to eliminate duplicates Z: 10 4.912 1.758 0.150 0.411 0.778 0.667 CB 1.142 10 residues pruned to eliminate duplicates Z: 8 4.999 1.569 0.341 0.553 0.857 0.714 CB 0.995 10 residues pruned to eliminate duplicates 6 1.947 1.434 0.004 0.461 0.800 0.400 CB 0.786 ? Z: 7 4.006 1.215 0.736 0.418 1.000 0.500 N 0.844 7 residues pruned to eliminate duplicates Z: 21 16.022 1.777 0.809 0.561 1.000 0.600 CB 1.051 23 residues pruned to eliminate duplicates Z: 8 2.376 1.271 0.713 0.299 0.857 0.571 CB 0.602 8 residues pruned to eliminate duplicates Z: 10 11.439 1.830 0.841 0.743 0.778 0.667 CB 1.170 10 residues pruned to eliminate duplicates Z: 17 18.480 1.770 0.827 0.747 0.938 0.812 CB 1.222 18 residues pruned to eliminate duplicates Z: 6 4.548 1.669 0.352 0.285 0.800 0.800 O 1.435 6 residues pruned to eliminate duplicates Z: 17 4.602 1.641 0.310 0.276 0.625 0.500 CB 1.104 17 residues pruned to eliminate duplicates Z: 11 6.587 1.693 0.653 0.381 0.800 0.400 N 1.057 11 residues pruned to eliminate duplicates Z: 17 9.840 1.733 0.552 0.309 0.875 0.250 CB 1.292 17 residues pruned to eliminate duplicates Z: 13 8.089 1.776 0.532 0.320 0.833 0.417 N 1.256 13 residues pruned to eliminate duplicates Z: 14 6.217 1.729 0.488 0.303 0.769 0.538 N 1.084 14 residues pruned to eliminate duplicates Z: 21 13.338 1.801 0.615 0.475 0.800 0.450 CB 1.314 21 residues pruned to eliminate duplicates Z: 19 12.411 1.749 0.490 0.438 0.889 0.444 CB 1.346 19 residues pruned to eliminate duplicates Z: 26 12.495 1.768 0.426 0.520 0.840 0.400 CB 1.157 26 residues pruned to eliminate duplicates Z: 20 11.584 1.814 0.422 0.471 0.842 0.474 CB 1.260 20 residues pruned to eliminate duplicates Z: 22 10.075 1.724 0.477 0.632 0.667 0.476 CB 1.145 22 residues pruned to eliminate duplicates Z: 19 10.499 1.767 0.453 0.681 0.833 0.556 CB 0.980 19 residues pruned to eliminate duplicates Z: 20 13.714 1.786 0.529 0.630 0.842 0.526 CB 1.212 20 residues pruned to eliminate duplicates Z: 20 15.182 1.793 0.696 0.654 0.842 0.474 CB 1.179 20 residues pruned to eliminate duplicates Z: 25 13.651 1.797 0.482 0.634 0.833 0.625 CB 1.107 25 residues pruned to eliminate duplicates Z: 16 12.244 1.685 0.639 0.817 0.933 0.667 CB 0.931 16 residues pruned to eliminate duplicates Z: 19 8.516 1.794 0.478 0.691 0.667 0.556 CB 0.953 19 residues pruned to eliminate duplicates Z: 14 12.053 1.768 0.288 0.696 0.923 0.538 CB 1.330 14 residues pruned to eliminate duplicates Z: 20 16.587 1.703 0.615 0.809 0.895 0.684 CB 1.181 20 residues pruned to eliminate duplicates Z: 23 12.968 1.539 0.924 0.733 0.818 0.364 CB 0.926 19 residues pruned to eliminate duplicates Z: 14 8.528 1.489 0.803 0.722 0.769 0.462 CB 0.937 14 residues pruned to eliminate duplicates Z: 6 4.017 1.339 0.652 0.449 0.800 0.200 O 1.069 6 residues pruned to eliminate duplicates 6 1.281 1.497 -0.027 0.281 0.600 0.400 CB 0.838 ? Z: 13 6.507 1.778 0.262 0.359 0.833 0.333 CB 1.170 13 residues pruned to eliminate duplicates Z: 13 8.804 1.908 0.448 0.520 0.833 0.667 CB 1.082 15 residues pruned to eliminate duplicates Z: 6 5.221 1.665 0.485 0.465 0.800 0.200 O 1.224 7 residues pruned to eliminate duplicates Z: 6 3.377 1.510 1.035 0.360 0.800 0.600 N 0.714 6 residues pruned to eliminate duplicates Z: 12 7.798 1.851 0.542 0.583 0.909 0.545 CB 0.837 12 residues pruned to eliminate duplicates Z: 10 9.412 1.894 0.478 0.648 0.778 0.556 CB 1.256 13 residues pruned to eliminate duplicates Z: 12 5.660 1.501 0.100 0.728 0.818 0.455 CB 1.029 12 residues pruned to eliminate duplicates Z: 11 4.265 1.420 0.270 0.606 0.700 0.500 CB 0.966 11 residues pruned to eliminate duplicates Z: 7 8.889 1.565 0.928 0.699 1.000 0.667 CB 1.003 7 residues pruned to eliminate duplicates Z: 8 5.884 1.550 0.535 0.546 0.714 0.571 N 1.250 8 residues pruned to eliminate duplicates Z: 7 7.815 1.623 0.631 0.679 0.833 0.833 CB 1.227 7 residues pruned to eliminate duplicates Z: 7 8.788 1.601 0.891 0.733 0.833 0.500 CB 1.153 7 residues pruned to eliminate duplicates Z: 6 7.641 1.575 0.804 0.490 1.000 0.800 N 1.215 6 residues pruned to eliminate duplicates Z: 6 2.147 1.766 0.109 0.165 0.600 0.200 CB 1.229 7 residues pruned to eliminate duplicates Z: 6 4.661 1.569 0.700 0.401 0.800 0.800 CA 1.084 6 residues pruned to eliminate duplicates Z: 15 10.533 1.924 0.568 0.502 0.857 0.500 CB 1.087 15 residues pruned to eliminate duplicates Z: 17 12.829 1.842 0.581 0.605 0.938 0.688 CB 1.063 24 residues pruned to eliminate duplicates Z: 6 7.276 1.675 0.765 0.404 0.800 0.600 O 1.522 6 residues pruned to eliminate duplicates Z: 12 8.897 1.843 0.369 0.632 1.000 0.455 CB 0.939 12 residues pruned to eliminate duplicates Z: 10 8.699 1.966 0.497 0.613 1.000 0.444 CB 0.885 10 residues pruned to eliminate duplicates Z: 12 6.632 1.958 0.353 0.409 0.727 0.364 CB 1.142 12 residues pruned to eliminate duplicates Z: 11 7.619 1.890 0.765 0.614 0.900 0.600 CB 0.720 11 residues pruned to eliminate duplicates Z: 19 14.902 1.875 0.751 0.627 0.944 0.778 CB 1.005 19 residues pruned to eliminate duplicates Z: 32 12.348 1.801 0.582 0.427 0.839 0.516 CB 1.000 37 residues pruned to eliminate duplicates Z: 12 11.326 1.769 0.591 0.703 0.909 0.636 CB 1.109 13 residues pruned to eliminate duplicates Z: 10 8.716 1.730 0.655 0.683 0.778 0.556 CB 1.103 10 residues pruned to eliminate duplicates Z: 30 10.975 1.650 0.621 0.444 0.828 0.517 CB 0.975 30 residues pruned to eliminate duplicates Z: 13 12.377 1.689 0.559 0.632 1.000 0.500 CB 1.199 13 residues pruned to eliminate duplicates Z: 26 14.436 1.749 0.604 0.618 0.920 0.440 CB 1.001 24 residues pruned to eliminate duplicates Z: 7 8.449 1.930 0.706 0.808 1.000 0.667 CB 0.801 7 residues pruned to eliminate duplicates Z: 10 8.394 1.841 0.762 0.540 0.778 0.667 CB 1.067 10 residues pruned to eliminate duplicates Z: 11 9.621 1.721 0.599 0.756 1.000 0.700 CB 0.881 11 residues pruned to eliminate duplicates Z: 11 10.701 1.761 0.379 0.741 0.900 0.500 CB 1.247 11 residues pruned to eliminate duplicates Z: 13 11.737 1.716 0.679 0.667 0.917 0.583 CB 1.100 13 residues pruned to eliminate duplicates Z: 8 4.550 1.488 1.029 0.258 0.857 0.429 CB 0.876 8 residues pruned to eliminate duplicates Z: 16 20.378 1.725 0.784 0.688 1.000 0.667 CB 1.439 15 residues pruned to eliminate duplicates Z: 8 5.575 1.558 0.632 0.347 0.857 0.714 CA 1.141 8 residues pruned to eliminate duplicates Z: 16 19.780 1.762 1.067 0.618 0.800 0.667 O 1.568 16 residues pruned to eliminate duplicates Z: 14 18.583 1.761 1.153 0.627 0.846 0.615 N 1.425 19 residues pruned to eliminate duplicates Z: 7 7.490 1.531 0.764 0.393 1.000 0.833 N 1.268 7 residues pruned to eliminate duplicates Z: 18 20.831 1.819 0.735 0.559 1.000 0.647 N 1.512 17 residues pruned to eliminate duplicates Z: 7 3.275 1.447 0.164 0.128 1.000 0.500 N 1.264 7 residues pruned to eliminate duplicates Z: 17 20.349 1.811 0.746 0.576 1.000 0.750 N 1.496 18 residues pruned to eliminate duplicates Z: 7 4.862 1.461 0.372 0.488 0.833 0.667 CA 1.202 5 residues pruned to eliminate duplicates Z: 7 4.642 1.334 0.799 0.399 0.833 0.500 O 1.054 6 residues pruned to eliminate duplicates Z: 6 4.726 1.607 0.125 0.431 1.000 0.600 O 1.256 6 residues pruned to eliminate duplicates Z: 7 3.293 1.573 0.624 0.244 0.500 0.333 N 1.415 Z: 10 6.065 1.310 0.422 0.596 1.000 0.667 O 0.990 7 residues pruned to eliminate duplicates Z: 13 11.100 1.488 0.657 0.700 1.000 0.667 CB 1.083 17 residues pruned to eliminate duplicates Z: 8 9.035 1.547 0.487 0.856 1.000 0.857 N 1.095 8 residues pruned to eliminate duplicates Z: 6 6.709 1.641 0.405 0.679 0.800 0.800 N 1.380 6 residues pruned to eliminate duplicates Z: 7 5.876 1.615 -0.184 0.835 1.000 0.833 N 1.363 7 residues pruned to eliminate duplicates Z: 9 9.228 1.630 0.097 0.786 1.000 0.875 N 1.420 9 residues pruned to eliminate duplicates Z: 32 15.885 1.677 0.495 0.449 0.903 0.613 CB 1.327 33 residues pruned to eliminate duplicates Z: 8 8.174 1.604 0.085 0.845 1.000 0.857 N 1.321 8 residues pruned to eliminate duplicates Z: 8 8.984 1.562 0.318 0.845 1.000 0.714 CA 1.227 8 residues pruned to eliminate duplicates Z: 7 5.702 1.516 0.639 0.574 0.833 0.500 CB 1.047 7 residues pruned to eliminate duplicates Z: 6 5.616 1.643 0.400 0.660 0.800 0.400 CA 1.177 6 residues pruned to eliminate duplicates Z: 7 4.541 1.473 0.528 0.735 0.833 0.167 CB 0.800 7 residues pruned to eliminate duplicates Z: 13 9.840 1.653 0.742 0.638 0.917 0.417 CB 0.946 13 residues pruned to eliminate duplicates Z: 10 10.740 1.756 0.938 0.810 0.889 0.778 CB 0.904 10 residues pruned to eliminate duplicates Z: 11 12.262 1.742 0.943 0.734 0.900 0.600 CB 1.031 15 residues pruned to eliminate duplicates Z: 12 12.996 1.596 0.850 0.869 0.909 0.818 CB 1.067 11 residues pruned to eliminate duplicates Z: 8 11.068 1.789 0.806 0.821 0.857 0.429 CB 1.143 8 residues pruned to eliminate duplicates Z: 13 13.030 1.598 0.846 0.847 0.917 0.750 CB 1.032 13 residues pruned to eliminate duplicates Z: 10 5.185 1.718 0.575 0.484 0.556 0.444 CB 1.169 9 residues pruned to eliminate duplicates Z: 6 3.696 1.462 0.425 0.427 0.800 0.400 CB 1.070 6 residues pruned to eliminate duplicates Z: 11 7.647 1.775 0.597 0.473 0.900 0.500 CB 0.974 9 residues pruned to eliminate duplicates Z: 7 3.545 1.509 0.218 0.393 0.833 0.500 CB 1.058 3 residues pruned to eliminate duplicates Z: 6 3.516 1.566 0.252 0.370 0.800 0.600 CB 1.152 6 residues pruned to eliminate duplicates Z: 7 3.459 1.491 0.246 0.251 0.833 0.500 CB 1.216 7 residues pruned to eliminate duplicates Z: 12 15.734 1.891 0.712 0.620 0.909 0.545 CB 1.440 12 residues pruned to eliminate duplicates Z: 13 13.163 1.840 0.503 0.636 0.917 0.500 CB 1.320 13 residues pruned to eliminate duplicates Z: 16 11.503 1.742 0.577 0.518 0.867 0.400 CB 1.225 16 residues pruned to eliminate duplicates Z: 15 11.725 1.769 0.412 0.555 0.929 0.500 CB 1.281 15 residues pruned to eliminate duplicates Z: 14 10.144 1.831 0.555 0.586 0.846 0.538 CB 1.076 14 residues pruned to eliminate duplicates Z: 11 11.381 1.833 0.459 0.583 1.000 0.600 CB 1.243 11 residues pruned to eliminate duplicates Z: 9 12.591 1.900 0.746 0.632 0.875 0.750 CB 1.355 9 residues pruned to eliminate duplicates Z: 8 16.664 1.961 0.904 0.734 1.000 0.857 N 1.368 8 residues pruned to eliminate duplicates Z: 11 3.756 1.662 0.238 0.268 0.800 0.600 CB 0.939 11 residues pruned to eliminate duplicates Z: 13 6.037 1.853 0.307 0.369 0.750 0.333 CB 1.104 13 residues pruned to eliminate duplicates Z: 6 10.469 1.959 0.453 0.849 1.000 0.800 CB 1.220 6 residues pruned to eliminate duplicates Z: 14 5.023 1.656 0.008 0.454 0.769 0.462 CB 1.137 14 residues pruned to eliminate duplicates Z: 7 5.258 1.977 -0.049 0.713 0.833 0.500 CB 1.129 7 residues pruned to eliminate duplicates Z: 18 5.723 1.812 0.115 0.449 0.765 0.529 CB 0.947 11 residues pruned to eliminate duplicates Z: 7 3.269 1.804 -0.079 0.678 0.833 0.667 CB 0.818 7 residues pruned to eliminate duplicates Z: 10 8.343 2.025 0.294 0.503 0.667 0.333 CB 1.587 12 residues pruned to eliminate duplicates Z: 6 9.634 1.756 0.744 0.816 1.000 0.600 CB 1.069 Z: 10 8.151 1.736 0.409 0.811 0.889 0.778 CB 0.953 9 residues pruned to eliminate duplicates Z: 9 9.329 1.673 0.989 0.832 1.000 0.500 CB 0.744 9 residues pruned to eliminate duplicates Z: 16 10.865 1.715 0.564 0.729 0.933 0.467 CB 0.912 15 residues pruned to eliminate duplicates Z: 6 5.516 1.375 0.749 0.746 1.000 0.800 N 0.823 6 residues pruned to eliminate duplicates Z: 12 4.842 1.728 0.145 0.387 0.818 0.364 CB 1.016 12 residues pruned to eliminate duplicates Z: 14 4.956 1.734 0.429 0.271 0.615 0.308 CB 1.170 14 residues pruned to eliminate duplicates Z: 15 4.829 1.786 0.424 0.263 0.643 0.357 CB 1.035 15 residues pruned to eliminate duplicates Z: 9 2.872 1.713 -0.043 0.342 0.750 0.375 CB 0.980 9 residues pruned to eliminate duplicates Z: 10 3.402 1.660 0.108 0.380 0.667 0.333 CB 1.051 10 residues pruned to eliminate duplicates Z: 15 6.096 1.798 0.554 0.377 0.643 0.286 CB 1.035 15 residues pruned to eliminate duplicates Z: 14 4.805 1.755 0.453 0.327 0.615 0.538 CB 1.027 14 residues pruned to eliminate duplicates Z: 16 6.632 1.682 0.431 0.543 0.667 0.533 CB 1.023 14 residues pruned to eliminate duplicates Z: 9 10.117 1.708 0.565 0.798 0.875 0.750 CB 1.178 10 residues pruned to eliminate duplicates Z: 9 10.223 1.800 0.589 0.888 1.000 0.875 CB 0.911 9 residues pruned to eliminate duplicates Z: 8 9.192 1.834 0.448 0.687 1.000 0.714 CB 1.103 8 residues pruned to eliminate duplicates Z: 27 7.094 1.755 0.361 0.339 0.731 0.308 CB 0.949 27 residues pruned to eliminate duplicates Z: 13 3.581 1.625 0.247 0.382 0.500 0.250 CB 1.156 13 residues pruned to eliminate duplicates Z: 10 2.612 1.610 0.168 0.375 0.556 0.222 N 0.953 10 residues pruned to eliminate duplicates Z: 8 6.091 1.711 0.353 0.509 0.714 0.143 N 1.381 7 residues pruned to eliminate duplicates Z: 20 13.013 1.712 0.568 0.746 0.684 0.474 CB 1.304 20 residues pruned to eliminate duplicates Z: 11 4.608 1.585 0.315 0.474 0.700 0.300 CB 1.025 10 residues pruned to eliminate duplicates Z: 12 8.802 1.632 0.556 0.738 0.909 0.455 O 0.929 12 residues pruned to eliminate duplicates Z: 7 8.898 1.812 0.485 0.646 0.833 0.167 N 1.414 8 residues pruned to eliminate duplicates Z: 13 17.773 1.855 0.823 0.808 0.833 0.667 CB 1.392 13 residues pruned to eliminate duplicates Z: 13 14.986 1.794 0.717 0.694 0.917 0.667 CB 1.284 13 residues pruned to eliminate duplicates Z: 16 13.561 1.839 0.683 0.616 0.733 0.533 CB 1.383 16 residues pruned to eliminate duplicates Z: 15 12.464 1.657 0.575 0.811 0.929 0.571 CB 1.048 15 residues pruned to eliminate duplicates Z: 21 11.704 1.639 0.597 0.581 0.800 0.600 CB 1.157 21 residues pruned to eliminate duplicates Z: 21 17.284 1.753 0.412 0.757 0.900 0.500 CB 1.380 21 residues pruned to eliminate duplicates Z: 16 17.218 1.748 0.534 0.859 0.867 0.600 N 1.407 16 residues pruned to eliminate duplicates Z: 16 16.168 1.693 0.765 0.816 0.933 0.733 N 1.138 16 residues pruned to eliminate duplicates Z: 12 10.886 1.740 0.450 0.611 0.818 0.545 CB 1.431 12 residues pruned to eliminate duplicates Z: 15 16.813 1.701 0.516 0.806 1.000 0.857 CB 1.334 15 residues pruned to eliminate duplicates Z: 19 17.673 1.802 0.559 0.746 0.944 0.611 CB 1.260 19 residues pruned to eliminate duplicates Z: 15 10.279 1.646 0.534 0.726 0.786 0.714 CB 1.130 15 residues pruned to eliminate duplicates Z: 19 19.132 1.783 0.733 0.760 0.889 0.611 CB 1.303 19 residues pruned to eliminate duplicates Z: 14 5.840 1.953 0.440 0.437 0.846 0.538 CB 0.726 13 residues pruned to eliminate duplicates Z: 6 2.553 1.881 0.483 0.121 0.800 0.600 CB 0.825 6 residues pruned to eliminate duplicates Z: 13 5.700 1.918 0.369 0.459 0.833 0.500 CB 0.784 13 residues pruned to eliminate duplicates Z: 26 11.787 1.867 0.610 0.425 0.920 0.560 CB 0.922 28 residues pruned to eliminate duplicates Z: 7 5.912 1.375 0.627 0.502 1.000 0.833 O 1.077 7 residues pruned to eliminate duplicates Z: 8 5.643 1.942 -0.040 0.610 1.000 0.714 CB 1.031 8 residues pruned to eliminate duplicates Z: 14 6.400 1.950 0.274 0.396 0.769 0.538 CB 1.038 17 residues pruned to eliminate duplicates Z: 7 5.040 1.511 0.582 0.454 1.000 0.667 N 0.903 7 residues pruned to eliminate duplicates Z: 11 7.579 1.910 0.394 0.475 0.900 0.500 CB 1.026 11 residues pruned to eliminate duplicates Z: 15 7.701 1.945 0.465 0.428 0.857 0.500 CB 0.908 15 residues pruned to eliminate duplicates Z: 13 7.074 1.775 0.460 0.522 0.750 0.583 CB 1.028 13 residues pruned to eliminate duplicates Z: 8 3.349 1.598 0.746 0.355 0.571 0.286 CB 0.929 Z: 6 4.255 1.714 0.694 0.499 0.600 0.000 CB 1.094 6 residues pruned to eliminate duplicates Z: 11 8.162 1.579 0.734 0.710 0.800 0.700 CB 0.974 8 residues pruned to eliminate duplicates Z: 11 7.778 1.492 0.808 0.665 0.900 0.600 CB 0.870 10 residues pruned to eliminate duplicates Z: 8 5.634 1.729 0.287 0.710 0.857 0.714 CB 0.923 8 residues pruned to eliminate duplicates Z: 6 4.650 1.745 0.152 0.697 0.800 0.600 CB 1.080 6 residues pruned to eliminate duplicates Z: 20 9.178 1.629 0.430 0.573 0.737 0.474 CB 1.143 20 residues pruned to eliminate duplicates Z: 8 4.888 1.734 0.168 0.756 0.714 0.571 CB 1.017 8 residues pruned to eliminate duplicates Z: 11 6.453 1.665 0.251 0.584 0.800 0.500 CB 1.130 11 residues pruned to eliminate duplicates Z: 12 7.533 1.614 0.762 0.636 0.727 0.455 CB 0.966 12 residues pruned to eliminate duplicates Z: 26 11.690 1.738 0.549 0.524 0.800 0.720 CB 1.060 26 residues pruned to eliminate duplicates Z: 10 8.268 1.647 0.301 0.806 1.000 0.556 CB 0.985 10 residues pruned to eliminate duplicates Z: 15 8.947 1.529 0.661 0.619 0.929 0.571 CB 0.906 15 residues pruned to eliminate duplicates Z: 22 13.896 1.768 0.697 0.585 0.952 0.667 CB 0.978 22 residues pruned to eliminate duplicates Z: 20 13.517 1.804 0.838 0.573 0.895 0.684 CB 0.974 20 residues pruned to eliminate duplicates Z: 11 6.443 1.911 0.455 0.370 0.800 0.600 CB 1.053 11 residues pruned to eliminate duplicates Z: 11 8.515 1.893 0.556 0.422 1.000 0.500 CB 0.992 11 residues pruned to eliminate duplicates Z: 27 11.701 1.798 0.484 0.514 0.769 0.654 CB 1.103 27 residues pruned to eliminate duplicates Z: 8 9.802 1.942 1.016 0.735 0.857 0.714 CB 0.894 8 residues pruned to eliminate duplicates Z: 10 9.243 1.927 0.810 0.436 0.889 0.778 CB 1.062 10 residues pruned to eliminate duplicates Z: 8 6.364 1.874 0.485 0.520 0.714 0.571 CB 1.187 8 residues pruned to eliminate duplicates Z: 8 5.151 1.938 0.506 0.571 1.000 0.571 CB 0.623 8 residues pruned to eliminate duplicates Z: 16 14.602 2.015 0.803 0.627 0.800 0.667 CB 1.152 17 residues pruned to eliminate duplicates Z: 6 4.083 1.747 0.767 0.224 0.600 0.200 CB 1.362 6 residues pruned to eliminate duplicates Z: 9 15.096 2.037 0.717 0.730 0.875 0.875 CB 1.418 9 residues pruned to eliminate duplicates Z: 9 5.624 1.292 1.137 0.386 0.750 0.375 CB 1.083 9 residues pruned to eliminate duplicates Z: 11 14.588 1.903 0.843 0.614 0.900 0.700 CB 1.312 11 residues pruned to eliminate duplicates Z: 9 16.285 2.021 0.743 0.740 0.875 0.875 CB 1.506 9 residues pruned to eliminate duplicates Z: 18 14.300 1.980 0.864 0.558 0.706 0.706 CB 1.258 18 residues pruned to eliminate duplicates Z: 11 13.812 1.841 0.418 0.790 1.000 0.900 CB 1.297 9 residues pruned to eliminate duplicates Z: 7 4.630 1.314 0.528 0.417 1.000 0.500 O 1.026 7 residues pruned to eliminate duplicates Z: 10 12.656 1.878 0.351 0.792 0.889 0.889 CB 1.447 10 residues pruned to eliminate duplicates Z: 14 9.795 1.726 0.523 0.621 0.923 0.846 CB 0.998 14 residues pruned to eliminate duplicates Z: 16 8.324 1.718 0.280 0.469 0.800 0.400 CB 1.260 Z: 6 4.050 1.563 0.481 0.316 0.800 0.400 N 1.199 6 residues pruned to eliminate duplicates Z: 19 10.110 1.796 0.195 0.494 0.833 0.444 N 1.340 16 residues pruned to eliminate duplicates Z: 6 8.157 2.047 0.124 0.713 1.000 0.600 CB 1.308 6 residues pruned to eliminate duplicates Z: 7 9.095 1.936 0.464 0.539 1.000 0.667 CB 1.261 7 residues pruned to eliminate duplicates Z: 18 10.595 1.877 0.114 0.590 0.941 0.647 CB 1.197 18 residues pruned to eliminate duplicates Z: 19 12.097 1.857 0.270 0.590 0.944 0.722 CB 1.174 19 residues pruned to eliminate duplicates Z: 21 8.854 1.750 0.241 0.477 0.800 0.500 CB 1.166 21 residues pruned to eliminate duplicates Z: 25 9.848 1.737 0.211 0.547 0.875 0.583 CB 1.043 23 residues pruned to eliminate duplicates Z: 6 5.163 1.595 0.325 0.739 0.800 0.800 CB 1.102 6 residues pruned to eliminate duplicates Z: 8 6.807 1.572 0.317 0.730 0.857 0.571 CB 1.179 8 residues pruned to eliminate duplicates Z: 40 13.619 1.703 0.438 0.467 0.821 0.436 CB 1.123 94 residues pruned to eliminate duplicates Z: 6 4.979 1.415 0.508 0.662 0.800 0.800 O 1.123 6 residues pruned to eliminate duplicates Z: 6 6.054 1.572 0.360 0.835 1.000 1.000 CB 0.948 6 residues pruned to eliminate duplicates Z: 9 3.527 1.552 -0.067 0.553 0.875 0.375 CB 0.934 9 residues pruned to eliminate duplicates Z: 9 3.154 1.573 -0.182 0.486 1.000 0.500 CB 0.878 9 residues pruned to eliminate duplicates Z: 14 7.147 1.767 0.188 0.625 0.846 0.692 CB 0.992 14 residues pruned to eliminate duplicates Z: 14 9.075 1.824 0.215 0.623 1.000 0.692 CB 1.011 14 residues pruned to eliminate duplicates Z: 14 6.860 1.829 0.096 0.587 0.846 0.615 CB 1.031 14 residues pruned to eliminate duplicates Z: 14 7.699 1.814 0.305 0.539 0.769 0.385 CB 1.128 14 residues pruned to eliminate duplicates Z: 13 11.810 1.832 0.667 0.542 0.917 0.833 CB 1.168 13 residues pruned to eliminate duplicates Z: 6 2.841 1.207 0.284 0.491 1.000 0.600 N 0.827 7 residues pruned to eliminate duplicates Z: 6 2.682 1.691 -0.318 0.355 0.800 0.400 CB 1.520 4 residues pruned to eliminate duplicates Z: 8 2.968 1.605 -0.311 0.500 1.000 0.714 CB 1.014 11 residues pruned to eliminate duplicates Z: 7 8.208 1.689 0.113 0.855 1.000 0.833 O 1.316 7 residues pruned to eliminate duplicates Z: 11 7.282 1.846 -0.033 0.391 0.900 0.400 CB 1.608 11 residues pruned to eliminate duplicates Z: 6 3.836 1.852 0.465 0.201 0.800 0.400 CB 1.127 6 residues pruned to eliminate duplicates Z: 10 5.220 1.871 0.180 0.275 0.778 0.444 CB 1.308 10 residues pruned to eliminate duplicates Z: 7 5.888 1.799 0.522 0.385 0.667 0.500 CB 1.487 7 residues pruned to eliminate duplicates Z: 6 4.285 1.548 0.553 0.275 0.800 0.400 CB 1.286 6 residues pruned to eliminate duplicates Z: 13 4.584 1.725 0.430 0.208 0.833 0.250 CB 0.909 8 residues pruned to eliminate duplicates Z: 12 6.473 1.518 0.232 0.753 0.727 0.727 CB 1.145 12 residues pruned to eliminate duplicates Z: 12 8.358 1.788 0.282 0.480 0.818 0.273 CB 1.371 12 residues pruned to eliminate duplicates Z: 12 4.255 1.558 0.121 0.335 0.818 0.364 N 1.076 12 residues pruned to eliminate duplicates Z: 30 13.566 1.744 0.309 0.472 0.862 0.621 N 1.317 49 residues pruned to eliminate duplicates Z: 19 8.840 1.765 0.339 0.491 0.889 0.444 CB 1.001 19 residues pruned to eliminate duplicates Z: 23 12.424 1.699 0.530 0.481 0.864 0.455 CB 1.203 23 residues pruned to eliminate duplicates Z: 34 10.428 1.706 0.318 0.405 0.788 0.333 CB 1.133 34 residues pruned to eliminate duplicates Z: 15 13.953 1.724 0.560 0.634 1.000 0.714 CB 1.223 15 residues pruned to eliminate duplicates Z: 14 11.836 1.760 0.547 0.559 0.846 0.538 N 1.346 14 residues pruned to eliminate duplicates Z: 12 9.028 1.861 0.437 0.484 0.727 0.364 N 1.423 12 residues pruned to eliminate duplicates Z: 8 10.257 1.888 0.303 0.504 1.000 0.429 CB 1.569 8 residues pruned to eliminate duplicates Z: 10 8.440 1.922 0.297 0.531 0.778 0.333 CB 1.408 10 residues pruned to eliminate duplicates Z: 22 11.552 1.719 0.330 0.559 0.905 0.429 CB 1.150 22 residues pruned to eliminate duplicates Z: 24 13.885 1.778 0.530 0.495 0.913 0.565 CB 1.172 24 residues pruned to eliminate duplicates Z: 21 10.346 1.736 0.404 0.453 0.850 0.500 CB 1.172 21 residues pruned to eliminate duplicates Z: 14 8.392 1.783 0.739 0.425 0.769 0.538 CB 1.054 14 residues pruned to eliminate duplicates Z: 15 12.365 1.871 0.720 0.467 0.857 0.643 CB 1.239 15 residues pruned to eliminate duplicates Z: 15 11.680 1.698 0.885 0.374 0.929 0.571 CB 1.203 15 residues pruned to eliminate duplicates Z: 22 13.482 1.846 0.707 0.514 0.857 0.571 CB 1.075 22 residues pruned to eliminate duplicates Z: 20 11.890 1.847 0.785 0.442 0.895 0.684 CB 0.982 20 residues pruned to eliminate duplicates Z: 20 15.756 1.894 0.760 0.473 0.895 0.579 CB 1.246 20 residues pruned to eliminate duplicates Z: 21 12.470 1.866 0.525 0.397 0.850 0.450 CB 1.285 21 residues pruned to eliminate duplicates Z: 22 11.835 1.876 0.494 0.480 0.857 0.524 CB 1.096 22 residues pruned to eliminate duplicates Z: 30 10.107 1.748 0.497 0.468 0.828 0.517 CB 0.895 Z: 12 7.033 1.610 0.376 0.559 0.818 0.455 CB 1.105 12 residues pruned to eliminate duplicates Z: 19 9.807 1.674 0.380 0.478 0.889 0.611 CB 1.150 25 residues pruned to eliminate duplicates Z: 11 6.502 1.622 0.133 0.672 0.900 0.500 CB 1.061 11 residues pruned to eliminate duplicates Z: 23 12.519 1.790 0.609 0.561 0.909 0.727 CB 0.961 24 residues pruned to eliminate duplicates Z: 11 11.421 1.712 0.376 0.734 1.000 0.300 CB 1.243 11 residues pruned to eliminate duplicates Z: 49 17.137 1.762 0.484 0.514 0.896 0.646 CB 1.041 91 residues pruned to eliminate duplicates Z: 15 8.738 1.585 0.483 0.605 0.857 0.429 CB 1.050 15 residues pruned to eliminate duplicates Z: 43 15.459 1.794 0.359 0.499 0.881 0.548 CB 1.112 43 residues pruned to eliminate duplicates Z: 24 11.641 1.819 0.651 0.486 0.870 0.609 CB 0.943 24 residues pruned to eliminate duplicates Z: 42 19.049 1.814 0.603 0.551 0.878 0.537 CB 1.109 42 residues pruned to eliminate duplicates Z: 36 11.807 1.785 0.455 0.417 0.857 0.571 CB 0.977 36 residues pruned to eliminate duplicates Z: 24 12.885 1.804 0.509 0.623 0.913 0.652 CB 0.963 24 residues pruned to eliminate duplicates Z: 42 17.943 1.785 0.487 0.572 0.927 0.659 CB 1.063 42 residues pruned to eliminate duplicates Z: 28 11.583 1.750 0.568 0.522 0.852 0.519 CB 0.933 28 residues pruned to eliminate duplicates Z: 29 11.965 1.799 0.427 0.528 0.857 0.500 CB 1.000 29 residues pruned to eliminate duplicates Z: 22 6.791 1.602 0.274 0.445 0.762 0.476 CB 1.009 22 residues pruned to eliminate duplicates Z: 24 7.388 1.633 0.316 0.245 0.739 0.348 CB 1.303 24 residues pruned to eliminate duplicates Z: 18 8.760 1.767 0.336 0.323 0.824 0.412 CB 1.328 18 residues pruned to eliminate duplicates Z: 13 5.464 1.676 0.315 0.291 0.750 0.417 CB 1.207 13 residues pruned to eliminate duplicates Z: 12 6.494 1.751 0.382 0.383 0.727 0.455 CB 1.259 12 residues pruned to eliminate duplicates Z: 13 7.448 1.804 0.180 0.400 0.833 0.333 CB 1.348 13 residues pruned to eliminate duplicates Z: 13 10.222 1.784 0.408 0.449 0.833 0.417 CB 1.484 13 residues pruned to eliminate duplicates Z: 7 5.380 1.668 0.270 0.472 0.833 0.500 N 1.281 7 residues pruned to eliminate duplicates Z: 15 9.699 1.759 0.372 0.398 0.857 0.500 CB 1.395 23 residues pruned to eliminate duplicates Z: 12 7.403 1.761 0.230 0.392 0.818 0.545 CB 1.412 12 residues pruned to eliminate duplicates Z: 12 8.478 1.823 0.161 0.428 0.909 0.455 CB 1.431 12 residues pruned to eliminate duplicates 531 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 7 D: 7 E: 6 F: 7 G: 14 H: 16 I: 9 J: 6 K: 11 L: 10 M: 12 N: 11 O: 21 P: 11 Q: 17 R: 34 S: 10 T: 12 U: 38 V: 14 W: 19 X: 13 Y: 8 Z: 21 Z: 20 Z: 25 Z: 39 Z: 11 Z: 71 Z: 16 CC for partial structure against native data = 25.02 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.470, Connect. = 0.703 for dens.mod. cycle 1 = 0.300, Contrast = 0.539, Connect. = 0.723 for dens.mod. cycle 2 = 0.300, Contrast = 0.609, Connect. = 0.752 for dens.mod. cycle 3 = 0.300, Contrast = 0.612, Connect. = 0.756 for dens.mod. cycle 4 = 0.300, Contrast = 0.618, Connect. = 0.759 for dens.mod. cycle 5 = 0.300, Contrast = 0.619, Connect. = 0.762 for dens.mod. cycle 6 = 0.300, Contrast = 0.622, Connect. = 0.764 for dens.mod. cycle 7 = 0.300, Contrast = 0.623, Connect. = 0.766 for dens.mod. cycle 8 = 0.300, Contrast = 0.624, Connect. = 0.767 for dens.mod. cycle 9 = 0.300, Contrast = 0.623, Connect. = 0.768 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2938 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 732 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 11.730 1.906 0.690 0.623 0.778 0.778 CB 1.390 B: 6 7.973 1.996 0.276 0.692 0.800 0.600 CB 1.468 C: 15 8.096 1.692 0.349 0.462 0.857 0.571 CB 1.150 D: 15 6.300 1.667 0.446 0.357 0.786 0.429 CB 1.037 E: 10 3.373 1.764 0.457 0.222 0.667 0.444 N 0.909 F: 10 9.354 1.827 0.552 0.737 0.889 0.667 CB 1.000 11 residues pruned to eliminate duplicates G: 6 2.080 1.410 0.109 0.484 0.800 0.600 CB 0.756 H: 11 10.710 1.883 0.716 0.541 0.800 0.600 CB 1.258 14 residues pruned to eliminate duplicates I: 7 5.653 1.358 0.799 0.570 0.833 0.833 CB 1.059 J: 13 16.532 1.759 0.646 0.878 1.000 0.750 CB 1.196 K: 16 7.674 1.718 0.410 0.482 0.800 0.533 CB 1.041 16 residues pruned to eliminate duplicates L: 7 7.734 2.019 0.263 0.861 1.000 0.833 CB 0.910 M: 20 11.583 1.836 0.552 0.478 0.789 0.526 CB 1.208 N: 22 9.999 1.821 0.470 0.372 0.762 0.429 CB 1.227 10 residues pruned to eliminate duplicates O: 9 3.998 1.557 0.732 0.605 0.750 0.500 CB 0.632 P: 6 8.282 1.975 0.337 0.623 0.800 0.800 CB 1.561 Q: 10 4.604 1.630 0.295 0.554 0.778 0.667 CB 0.887 R: 7 5.171 1.871 0.532 0.484 0.667 0.500 CB 1.123 S: 9 10.504 1.812 0.202 0.850 1.000 0.750 CB 1.262 T: 6 9.608 1.708 0.453 0.756 1.000 0.800 N 1.378 U: 18 9.574 1.721 0.401 0.370 0.941 0.412 CB 1.175 V: 6 5.227 1.637 0.253 0.815 0.800 0.800 CB 1.083 W: 8 5.438 1.668 0.554 0.420 0.714 0.714 N 1.206 X: 17 12.377 1.867 0.560 0.462 0.812 0.438 CB 1.360 15 residues pruned to eliminate duplicates Y: 9 5.170 1.733 0.261 0.373 0.750 0.250 CB 1.278 Z: 7 7.223 1.999 0.053 0.681 0.833 0.833 CB 1.424 7 residues pruned to eliminate duplicates Z: 12 9.180 1.841 0.365 0.762 1.000 0.455 CB 0.873 Z: 13 11.905 1.744 0.714 0.582 0.917 0.583 CB 1.159 13 residues pruned to eliminate duplicates Z: 14 9.260 1.676 0.551 0.620 0.846 0.538 CB 1.043 Z: 10 12.511 1.895 0.536 0.670 0.889 0.667 CB 1.378 11 residues pruned to eliminate duplicates Z: 13 9.525 1.704 0.490 0.822 1.000 0.750 CB 0.819 11 residues pruned to eliminate duplicates Z: 14 10.491 1.632 0.346 0.800 0.846 0.769 CB 1.204 Z: 8 9.257 1.691 0.629 0.596 0.857 0.429 CB 1.352 8 residues pruned to eliminate duplicates Z: 12 11.278 1.850 0.473 0.596 0.909 0.727 CB 1.253 6 residues pruned to eliminate duplicates Z: 22 15.036 1.847 0.527 0.438 0.905 0.619 CB 1.371 20 residues pruned to eliminate duplicates Z: 12 4.300 1.676 0.471 0.552 0.636 0.455 CB 0.785 12 residues pruned to eliminate duplicates Z: 12 10.077 1.879 0.173 0.422 1.000 0.455 CB 1.495 14 residues pruned to eliminate duplicates Z: 8 7.275 1.780 0.391 0.629 0.857 0.714 N 1.148 8 residues pruned to eliminate duplicates Z: 13 6.598 1.990 0.680 0.302 0.833 0.417 CB 0.852 5 residues pruned to eliminate duplicates Z: 8 5.191 1.509 0.456 0.356 1.000 0.571 CB 1.044 Z: 6 7.188 1.963 0.475 0.683 0.800 0.800 CB 1.173 Z: 9 5.651 1.810 0.052 0.634 0.750 0.500 CB 1.234 9 residues pruned to eliminate duplicates Z: 12 9.595 1.810 0.267 0.456 0.909 0.545 CB 1.451 Z: 16 9.668 1.697 0.566 0.576 0.867 0.667 CB 1.008 6 residues pruned to eliminate duplicates Z: 10 8.084 1.956 0.065 0.550 0.889 0.444 CB 1.386 10 residues pruned to eliminate duplicates Z: 9 6.797 1.597 0.385 0.616 0.750 0.625 CB 1.298 Z: 14 10.103 1.900 0.325 0.378 0.923 0.538 CB 1.373 15 residues pruned to eliminate duplicates Z: 9 9.807 1.826 0.527 0.532 0.875 0.375 CB 1.377 9 residues pruned to eliminate duplicates Z: 13 10.343 1.819 0.452 0.617 0.833 0.667 CB 1.214 Z: 8 8.519 1.809 0.685 0.587 0.714 0.571 N 1.361 Z: 13 13.222 1.743 0.581 0.811 0.917 0.917 CB 1.153 13 residues pruned to eliminate duplicates Z: 14 15.246 1.790 0.365 0.883 1.000 0.923 CB 1.252 5 residues pruned to eliminate duplicates Z: 15 8.310 1.641 0.415 0.487 0.929 0.571 CB 1.043 15 residues pruned to eliminate duplicates Z: 12 17.620 1.810 0.515 0.826 1.000 0.727 CB 1.462 13 residues pruned to eliminate duplicates Z: 11 15.028 1.637 0.655 0.881 1.000 0.800 CB 1.269 9 residues pruned to eliminate duplicates Z: 6 2.471 1.810 0.150 0.292 0.800 0.400 CB 0.839 Z: 7 5.071 1.422 0.498 0.785 0.833 0.500 CB 0.908 Z: 9 2.205 1.394 0.099 0.295 0.750 0.375 CB 0.853 3 residues pruned to eliminate duplicates Z: 9 6.337 1.556 0.558 0.641 0.875 0.625 CB 0.926 Z: 7 10.650 1.937 0.252 0.750 1.000 0.667 N 1.434 9 residues pruned to eliminate duplicates Z: 18 14.825 1.719 0.601 0.433 0.941 0.471 CB 1.489 18 residues pruned to eliminate duplicates Z: 7 9.958 1.976 0.090 0.785 1.000 1.000 CB 1.469 13 residues pruned to eliminate duplicates Z: 9 14.164 1.757 0.631 0.839 1.000 0.875 CB 1.306 Z: 36 14.660 1.828 0.605 0.413 0.857 0.486 CB 1.079 32 residues pruned to eliminate duplicates Z: 6 2.492 1.490 0.050 0.384 0.800 0.800 CB 1.007 Z: 7 2.591 1.419 0.837 0.357 0.500 0.333 N 0.946 Z: 11 6.807 1.671 0.586 0.369 0.800 0.500 CB 1.169 Z: 14 13.822 1.868 0.864 0.654 1.000 0.615 CB 0.954 14 residues pruned to eliminate duplicates Z: 13 13.780 1.732 0.560 0.814 0.833 0.750 N 1.345 13 residues pruned to eliminate duplicates Z: 6 3.379 1.537 0.615 0.598 0.800 0.600 CB 0.693 Z: 10 9.355 1.818 0.335 0.678 1.000 0.556 CB 1.091 6 residues pruned to eliminate duplicates Z: 6 4.192 1.570 0.761 0.667 0.800 0.600 CB 0.726 Z: 11 9.108 1.782 0.425 0.518 0.900 0.800 CB 1.237 7 residues pruned to eliminate duplicates Z: 14 13.979 1.613 0.523 0.840 1.000 0.692 CB 1.178 14 residues pruned to eliminate duplicates Z: 6 6.321 1.667 0.438 0.858 1.000 0.800 CB 0.869 Z: 7 4.664 1.636 0.329 0.817 1.000 0.667 CB 0.665 Z: 6 4.293 1.748 0.359 0.582 0.800 0.600 CB 0.933 7 residues pruned to eliminate duplicates Z: 6 2.900 1.657 0.627 0.632 0.800 0.800 CB 0.531 Z: 14 6.839 1.661 0.487 0.524 0.923 0.615 CB 0.812 14 residues pruned to eliminate duplicates Z: 9 4.391 1.652 0.608 0.401 0.625 0.375 CB 1.037 Z: 11 7.857 1.779 0.254 0.473 1.000 0.600 CB 1.145 Z: 13 6.576 1.631 0.290 0.291 0.833 0.333 CB 1.369 Z: 6 4.174 1.687 0.538 0.827 0.800 0.600 CB 0.678 Z: 13 15.860 1.790 0.449 0.786 1.000 0.667 O 1.373 13 residues pruned to eliminate duplicates Z: 6 10.108 2.024 0.263 0.860 1.000 1.000 CB 1.300 Z: 7 5.297 1.560 0.442 0.554 1.000 0.667 CB 0.912 Z: 10 6.807 1.783 0.379 0.489 0.889 0.556 CB 1.049 10 residues pruned to eliminate duplicates Z: 14 4.655 1.631 0.290 0.203 0.769 0.462 CB 1.134 14 residues pruned to eliminate duplicates Z: 9 5.427 1.555 0.596 0.303 0.875 0.250 CB 1.100 Z: 7 4.959 1.919 0.349 0.742 1.000 0.500 CB 0.630 7 residues pruned to eliminate duplicates Z: 21 15.442 1.679 0.633 0.485 0.900 0.650 N 1.421 21 residues pruned to eliminate duplicates Z: 13 9.394 1.998 0.645 0.543 0.917 0.750 CB 0.863 8 residues pruned to eliminate duplicates Z: 6 2.891 1.546 0.456 0.524 0.800 0.600 CB 0.702 Z: 7 4.586 1.891 0.221 0.678 0.667 0.500 CB 1.033 6 residues pruned to eliminate duplicates Z: 6 3.135 1.653 0.966 0.298 0.600 0.600 CB 0.901 Z: 14 12.265 1.746 0.670 0.791 0.923 0.692 CB 0.979 14 residues pruned to eliminate duplicates Z: 6 5.407 1.612 0.508 0.801 1.000 0.800 CB 0.764 6 residues pruned to eliminate duplicates Z: 7 8.830 1.893 0.480 0.598 0.833 0.667 CB 1.407 6 residues pruned to eliminate duplicates Z: 18 10.595 1.695 0.580 0.810 0.647 0.294 CB 1.132 18 residues pruned to eliminate duplicates Z: 7 10.242 1.645 0.659 0.812 1.000 0.833 N 1.168 Z: 6 2.480 1.739 0.095 0.453 0.800 0.400 CB 0.764 Z: 28 10.908 1.647 0.656 0.468 0.852 0.630 CB 0.934 24 residues pruned to eliminate duplicates Z: 8 4.095 1.832 0.451 0.235 0.857 0.429 CB 0.924 8 residues pruned to eliminate duplicates Z: 11 8.613 1.659 0.680 0.484 0.800 0.400 N 1.242 11 residues pruned to eliminate duplicates Z: 6 3.609 1.566 0.339 0.319 0.800 0.600 N 1.175 Z: 8 4.246 1.651 0.155 0.475 0.714 0.143 CB 1.209 Z: 8 2.482 1.779 -0.047 0.196 0.571 0.429 CB 1.392 Z: 13 9.156 1.932 0.446 0.529 0.667 0.583 CB 1.379 13 residues pruned to eliminate duplicates Z: 7 6.863 1.764 0.092 0.767 1.000 0.833 CB 1.148 7 residues pruned to eliminate duplicates Z: 13 6.470 1.460 0.572 0.373 0.750 0.333 O 1.243 6 1.968 1.281 0.385 0.508 0.600 0.600 CB 0.820 ? Z: 7 9.446 1.960 0.325 0.722 0.833 0.833 O 1.458 7 residues pruned to eliminate duplicates Z: 8 3.262 1.690 0.026 0.336 0.714 0.429 N 1.191 Z: 8 7.821 1.702 0.359 0.907 1.000 0.857 CB 0.908 Z: 11 10.743 1.632 0.792 0.890 1.000 0.900 CB 0.836 13 residues pruned to eliminate duplicates Z: 10 3.252 1.564 0.093 0.819 0.889 0.778 CB 0.541 7 1.577 1.426 0.204 0.249 0.667 0.500 CB 0.750 ? Z: 10 5.586 1.587 0.417 0.725 0.889 0.444 CB 0.760 Z: 16 6.171 1.624 0.688 0.357 0.733 0.467 CB 0.925 9 residues pruned to eliminate duplicates Z: 10 9.439 1.693 0.363 0.871 1.000 0.889 CB 0.994 10 residues pruned to eliminate duplicates Z: 6 4.274 1.371 0.900 0.255 0.800 0.200 N 1.215 Z: 9 7.775 1.668 0.475 0.664 0.875 0.500 CB 1.097 Z: 10 6.418 1.819 0.485 0.424 0.889 0.778 CB 0.963 10 residues pruned to eliminate duplicates Z: 24 8.539 1.679 0.415 0.341 0.783 0.609 CB 1.138 22 residues pruned to eliminate duplicates Z: 11 10.794 1.743 0.470 0.757 0.900 0.700 CB 1.177 13 residues pruned to eliminate duplicates Z: 15 11.438 1.657 0.626 0.811 0.786 0.286 CB 1.102 15 residues pruned to eliminate duplicates Z: 8 4.088 1.706 0.548 0.365 0.714 0.429 CB 0.948 7 residues pruned to eliminate duplicates Z: 7 4.825 1.713 0.435 0.581 0.833 0.500 CB 0.890 Z: 9 7.632 1.558 0.548 0.583 1.000 0.500 CB 1.033 Z: 6 5.894 1.610 0.164 0.731 0.800 0.600 O 1.428 5 residues pruned to eliminate duplicates Z: 9 12.841 1.718 0.740 0.578 1.000 0.375 CB 1.409 9 residues pruned to eliminate duplicates Z: 13 10.514 1.777 0.772 0.546 0.750 0.583 CB 1.229 12 residues pruned to eliminate duplicates Z: 17 13.105 1.782 0.522 0.500 0.938 0.562 CB 1.289 17 residues pruned to eliminate duplicates Z: 19 6.936 1.605 0.629 0.275 0.722 0.278 N 1.118 12 residues pruned to eliminate duplicates Z: 11 8.601 1.873 0.155 0.783 0.900 0.700 CB 1.089 11 residues pruned to eliminate duplicates Z: 7 2.374 1.271 0.471 0.170 0.833 0.333 C 0.928 Z: 11 3.644 1.406 0.495 0.331 0.800 0.200 CB 0.825 Z: 6 3.071 1.492 0.268 0.320 0.800 0.400 N 1.107 Z: 8 7.488 1.821 0.412 0.690 0.857 0.857 CB 1.079 Z: 10 7.837 1.752 0.576 0.456 0.778 0.556 CB 1.272 10 residues pruned to eliminate duplicates Z: 12 11.720 1.498 0.429 0.922 1.000 1.000 CB 1.161 Z: 9 6.648 1.716 0.456 0.656 0.750 0.750 CB 1.085 9 residues pruned to eliminate duplicates Z: 8 3.466 1.545 0.215 0.560 0.857 0.857 CB 0.768 Z: 9 5.986 1.783 0.280 0.505 0.750 0.500 CB 1.230 9 residues pruned to eliminate duplicates Z: 6 3.283 1.700 0.309 0.299 0.600 0.600 CB 1.376 Z: 6 2.259 1.369 0.759 0.313 0.800 0.600 CB 0.645 5 residues pruned to eliminate duplicates Z: 6 8.663 1.754 0.512 0.609 1.000 0.600 CA 1.318 6 residues pruned to eliminate duplicates Z: 12 13.757 1.799 0.420 0.874 1.000 0.909 CB 1.182 12 residues pruned to eliminate duplicates Z: 9 7.231 1.708 0.723 0.598 0.750 0.750 CB 1.055 8 residues pruned to eliminate duplicates Z: 10 7.541 1.764 0.261 0.577 0.889 0.556 CB 1.180 9 residues pruned to eliminate duplicates Z: 7 5.239 1.344 0.448 0.780 0.833 0.667 N 1.030 Z: 8 5.973 1.566 0.445 0.518 1.000 0.714 CB 0.980 Z: 8 4.111 1.993 0.164 0.170 0.857 0.286 CB 1.166 8 residues pruned to eliminate duplicates 6 -0.030 1.296 0.447 0.716 0.800 0.600 CB-0.007 ? Z: 9 6.917 1.714 0.298 0.851 1.000 0.875 CB 0.814 8 residues pruned to eliminate duplicates Z: 7 3.034 1.494 0.259 0.423 0.667 0.667 CB 1.070 7 residues pruned to eliminate duplicates Z: 17 6.449 1.460 0.560 0.480 0.812 0.438 CB 0.889 Z: 9 9.388 1.573 0.583 0.850 0.875 0.625 N 1.129 8 residues pruned to eliminate duplicates Z: 9 6.461 1.508 0.559 0.714 0.750 0.375 CB 1.067 6 residues pruned to eliminate duplicates Z: 13 12.420 1.660 0.374 0.844 1.000 0.750 CB 1.170 13 residues pruned to eliminate duplicates Z: 7 6.326 1.372 0.732 0.801 0.833 0.667 CB 1.002 Z: 10 7.237 1.782 0.295 0.740 0.778 0.778 CB 1.084 10 residues pruned to eliminate duplicates Z: 7 2.159 1.373 0.185 0.352 0.667 0.667 O 0.953 Z: 17 9.687 1.875 0.554 0.412 0.625 0.500 CB 1.459 17 residues pruned to eliminate duplicates Z: 11 7.264 1.646 0.773 0.485 0.800 0.700 CB 0.999 Z: 13 7.526 1.699 0.644 0.585 0.750 0.583 CB 0.956 Z: 8 5.977 1.432 0.647 0.572 0.857 0.429 CB 1.042 8 1.145 1.646 0.376 0.784 0.857 0.714 CB 0.174 ? Z: 15 8.244 1.592 0.388 0.490 0.929 0.571 CB 1.084 14 residues pruned to eliminate duplicates Z: 10 10.496 1.579 0.664 0.832 1.000 0.778 CB 0.999 10 residues pruned to eliminate duplicates Z: 8 8.735 1.950 0.564 0.596 0.714 0.714 CB 1.384 8 residues pruned to eliminate duplicates Z: 6 7.596 1.358 0.851 0.764 1.000 0.800 O 1.070 Z: 8 5.815 1.725 0.260 0.546 0.714 0.714 O 1.353 Z: 9 6.342 1.555 0.466 0.638 0.875 0.625 CB 0.988 9 residues pruned to eliminate duplicates Z: 8 9.557 1.632 0.494 0.883 1.000 0.857 CB 1.071 4 residues pruned to eliminate duplicates Z: 7 4.525 1.327 0.442 0.792 1.000 1.000 N 0.747 7 residues pruned to eliminate duplicates Z: 8 4.024 1.757 0.399 0.752 0.571 0.286 CB 0.865 8 residues pruned to eliminate duplicates Z: 9 3.702 1.598 0.115 0.451 0.750 0.375 CB 1.030 8 residues pruned to eliminate duplicates Z: 10 16.459 1.857 0.684 0.714 1.000 0.778 CB 1.445 10 residues pruned to eliminate duplicates Z: 10 10.120 1.684 0.597 0.829 1.000 0.667 CB 0.944 10 residues pruned to eliminate duplicates Z: 14 7.109 1.669 0.312 0.387 0.769 0.308 CB 1.319 22 residues pruned to eliminate duplicates Z: 14 12.579 1.609 0.725 0.816 0.846 0.615 N 1.129 13 residues pruned to eliminate duplicates Z: 13 4.528 1.695 0.266 0.430 0.833 0.500 CB 0.786 20 residues pruned to eliminate duplicates Z: 8 5.441 1.837 -0.190 0.737 1.000 1.000 CB 1.118 Z: 14 6.124 1.539 0.358 0.363 0.846 0.462 N 1.112 14 residues pruned to eliminate duplicates Z: 10 3.626 1.549 0.072 0.506 1.000 0.444 CB 0.723 Z: 8 3.049 1.449 0.258 0.309 0.714 0.571 CB 1.094 Z: 18 20.946 1.755 0.538 0.878 1.000 0.706 O 1.366 14 residues pruned to eliminate duplicates Z: 6 3.494 1.850 -0.055 0.738 1.000 0.800 CB 0.722 Z: 15 9.692 1.548 0.483 0.741 0.929 0.714 CB 0.979 Z: 8 4.598 1.490 0.453 0.607 0.857 0.571 CB 0.846 7 residues pruned to eliminate duplicates Z: 9 15.022 1.776 0.518 0.854 1.000 0.875 CB 1.455 9 residues pruned to eliminate duplicates Z: 6 2.748 1.694 0.289 0.797 0.800 0.800 CB 0.542 Z: 7 3.298 1.644 0.006 0.404 1.000 0.500 CB 0.901 7 residues pruned to eliminate duplicates Z: 8 2.665 1.648 0.407 0.128 0.857 0.571 CB 0.806 6 1.677 1.435 0.232 0.326 0.800 0.600 CB 0.642 ? Z: 9 2.767 1.595 0.071 0.164 0.750 0.375 CB 1.150 Z: 8 6.572 1.714 0.665 0.517 0.714 0.571 N 1.198 7 residues pruned to eliminate duplicates Z: 10 3.376 1.669 0.247 0.329 0.778 0.667 CB 0.839 Z: 11 7.727 1.710 0.297 0.478 0.900 0.600 CB 1.252 Z: 10 4.788 1.308 0.434 0.759 0.889 0.667 CB 0.760 10 residues pruned to eliminate duplicates Z: 11 4.556 1.415 0.293 0.381 0.900 0.400 CB 0.993 Z: 6 3.967 1.546 0.248 0.468 0.800 0.400 CB 1.187 Z: 13 11.559 1.717 0.711 0.511 0.833 0.667 N 1.348 6 1.336 1.363 0.314 0.386 0.600 0.400 CB 0.627 ? Z: 6 4.684 1.661 0.058 0.869 1.000 0.800 CB 0.870 6 residues pruned to eliminate duplicates Z: 9 8.917 1.745 0.537 0.815 1.000 0.625 CB 0.894 Z: 9 4.853 1.661 0.317 0.392 0.750 0.375 CB 1.173 9 residues pruned to eliminate duplicates 6 0.623 1.186 0.721 0.273 0.600 0.600 CB 0.294 ? Z: 16 5.004 1.602 0.469 0.352 0.667 0.400 CB 0.967 Z: 9 4.487 1.427 0.241 0.756 0.875 0.875 N 0.815 8 residues pruned to eliminate duplicates Z: 11 8.187 1.667 0.810 0.587 0.800 0.600 CB 0.987 11 residues pruned to eliminate duplicates Z: 7 6.918 1.721 0.491 0.363 1.000 0.667 CB 1.276 7 residues pruned to eliminate duplicates Z: 17 10.143 1.753 0.496 0.564 0.875 0.625 CB 1.039 17 residues pruned to eliminate duplicates Z: 21 8.844 1.658 0.517 0.339 0.800 0.450 CB 1.171 26 residues pruned to eliminate duplicates Z: 6 5.013 1.521 0.486 0.425 0.800 0.600 O 1.340 Z: 7 4.083 1.578 0.535 0.330 0.667 0.500 CB 1.244 Z: 11 13.384 1.664 0.624 0.859 1.000 0.900 CB 1.153 11 residues pruned to eliminate duplicates Z: 6 3.550 1.446 1.021 0.300 0.600 0.600 CB 1.132 Z: 6 5.447 1.835 0.204 0.869 1.000 1.000 CB 0.805 6 residues pruned to eliminate duplicates Z: 9 7.315 1.671 0.255 0.742 0.875 0.750 CB 1.136 9 residues pruned to eliminate duplicates 8 1.967 1.302 0.708 0.500 0.714 0.571 CB 0.468 ? Z: 7 3.663 1.562 0.291 0.366 0.833 0.333 CB 1.028 7 residues pruned to eliminate duplicates 6 1.303 1.539 0.096 0.448 0.600 0.400 CB 0.608 ? Z: 19 7.359 1.646 0.440 0.439 0.778 0.444 CB 1.002 10 residues pruned to eliminate duplicates Z: 8 2.953 1.450 0.187 0.471 0.714 0.429 CB 0.935 7 residues pruned to eliminate duplicates Z: 10 6.537 1.646 0.720 0.826 0.889 0.778 CB 0.653 18 residues pruned to eliminate duplicates Z: 12 6.875 1.700 0.533 0.502 0.727 0.273 CB 1.091 Z: 12 6.897 1.624 0.327 0.411 0.818 0.455 N 1.295 12 residues pruned to eliminate duplicates Z: 8 6.169 1.711 0.657 0.368 1.000 0.714 N 0.948 8 residues pruned to eliminate duplicates Z: 7 5.797 1.625 0.220 0.548 1.000 0.500 CB 1.139 6 residues pruned to eliminate duplicates Z: 11 8.595 1.623 0.632 0.624 0.800 0.700 CB 1.141 11 residues pruned to eliminate duplicates Z: 9 2.532 1.631 0.008 0.409 0.750 0.500 CB 0.799 Z: 10 8.467 1.606 0.291 0.434 1.000 0.444 N 1.457 9 residues pruned to eliminate duplicates Z: 8 2.815 1.695 -0.112 0.535 0.857 0.571 CB 0.796 Z: 7 4.545 1.651 0.553 0.399 0.667 0.333 O 1.208 7 residues pruned to eliminate duplicates Z: 12 4.724 1.422 0.524 0.292 0.818 0.364 CB 1.014 Z: 6 2.361 1.213 0.217 0.492 0.800 0.800 C 0.901 Z: 10 8.394 1.500 0.608 0.690 0.889 0.778 O 1.097 Z: 7 3.456 1.375 0.576 0.395 0.667 0.500 CB 1.091 Z: 8 2.946 1.528 0.538 0.426 0.714 0.429 CB 0.716 Z: 9 7.119 1.452 0.558 0.767 0.875 0.625 CB 1.003 9 residues pruned to eliminate duplicates Z: 23 9.581 1.690 0.360 0.415 0.864 0.500 CB 1.124 23 residues pruned to eliminate duplicates Z: 7 2.572 1.344 0.220 0.302 0.667 0.333 N 1.197 Z: 20 7.494 1.705 0.265 0.416 0.789 0.368 CB 1.102 17 residues pruned to eliminate duplicates Z: 14 7.969 1.653 0.283 0.448 0.846 0.538 N 1.299 14 residues pruned to eliminate duplicates Z: 26 8.555 1.571 0.561 0.299 0.760 0.400 N 1.148 28 residues pruned to eliminate duplicates Z: 8 12.501 1.859 0.558 0.696 1.000 0.714 CB 1.364 8 residues pruned to eliminate duplicates 7 1.451 1.326 0.568 0.135 0.500 0.000 CB 0.898 ? Z: 8 5.244 1.584 0.370 0.719 1.000 0.571 CB 0.749 6 residues pruned to eliminate duplicates Z: 12 8.445 1.719 0.396 0.452 0.909 0.727 CB 1.226 12 residues pruned to eliminate duplicates Z: 6 2.670 1.315 0.861 0.398 0.600 0.400 N 0.905 Z: 14 6.642 1.512 0.496 0.404 0.846 0.615 CB 1.065 14 residues pruned to eliminate duplicates Z: 15 3.782 1.712 0.507 0.233 0.643 0.357 CB 0.831 Z: 9 4.731 1.395 0.262 0.601 0.875 0.625 O 0.986 9 residues pruned to eliminate duplicates Z: 9 6.359 1.478 0.807 0.880 1.000 0.875 CB 0.610 Z: 8 4.592 1.654 0.435 0.119 1.000 0.286 N 1.181 Z: 8 11.725 1.675 0.585 0.886 1.000 1.000 CB 1.204 8 residues pruned to eliminate duplicates Z: 9 4.483 1.599 0.092 0.440 1.000 0.500 CB 0.965 Z: 13 8.624 1.621 0.523 0.707 0.750 0.583 CB 1.114 13 residues pruned to eliminate duplicates Z: 7 3.514 1.483 0.352 0.423 0.667 0.500 CB 1.162 Z: 10 2.924 1.386 0.283 0.326 0.889 0.556 CB 0.746 Z: 15 5.791 1.630 0.253 0.307 0.786 0.429 CB 1.195 15 residues pruned to eliminate duplicates Z: 9 6.155 1.518 0.815 0.724 0.875 0.750 CB 0.738 9 residues pruned to eliminate duplicates Z: 12 4.100 1.517 0.388 0.173 0.909 0.455 N 0.960 6 1.852 1.316 0.130 0.283 0.800 0.600 N 0.889 ? Z: 7 4.832 1.402 0.409 0.867 1.000 0.667 N 0.730 14 residues pruned to eliminate duplicates Z: 10 4.499 1.531 0.243 0.385 0.889 0.222 CB 1.001 7 residues pruned to eliminate duplicates Z: 10 2.718 1.547 0.696 0.156 0.556 0.444 O 0.947 Z: 9 7.913 1.774 0.390 0.783 1.000 0.375 CB 0.884 9 residues pruned to eliminate duplicates Z: 6 4.626 1.540 0.277 0.392 1.000 0.400 CB 1.180 Z: 10 4.014 1.606 0.608 0.277 0.556 0.333 CB 1.200 10 residues pruned to eliminate duplicates Z: 13 13.082 1.715 0.754 0.653 0.917 0.500 N 1.187 11 residues pruned to eliminate duplicates 6 1.628 1.322 0.443 0.285 0.600 0.600 CB 0.811 ? Z: 6 3.479 1.473 0.314 0.429 0.800 0.600 CA 1.083 Z: 7 2.442 1.568 -0.116 0.573 0.833 0.667 CB 0.804 Z: 6 2.494 1.524 0.024 0.604 0.600 0.400 CB 1.079 Z: 11 12.487 1.826 0.532 0.516 0.900 0.600 CB 1.544 20 residues pruned to eliminate duplicates Z: 6 3.850 1.706 0.183 0.335 0.800 0.400 CB 1.277 Z: 13 5.151 1.573 0.455 0.457 0.583 0.500 CB 1.164 8 residues pruned to eliminate duplicates Z: 11 3.560 1.465 0.528 0.771 0.800 0.800 CB 0.494 11 residues pruned to eliminate duplicates Z: 9 3.268 1.435 0.242 0.244 0.875 0.750 CB 0.996 Z: 11 8.102 1.748 0.250 0.640 0.900 0.800 CB 1.143 Z: 24 11.422 1.590 0.635 0.359 0.826 0.304 CB 1.292 24 residues pruned to eliminate duplicates Z: 7 2.522 1.294 -0.097 0.372 1.000 0.667 O 1.010 8 1.071 1.353 0.251 0.272 0.429 0.429 CB 0.722 ? Z: 9 6.551 1.797 0.346 0.685 0.875 0.875 CB 0.923 9 residues pruned to eliminate duplicates Z: 24 15.121 1.906 0.481 0.537 0.913 0.652 CB 1.179 24 residues pruned to eliminate duplicates Z: 7 2.199 1.281 0.317 0.385 0.833 0.500 CB 0.722 Z: 11 3.908 1.430 0.312 0.159 0.900 0.700 CB 1.111 10 residues pruned to eliminate duplicates Z: 6 2.045 1.291 0.407 0.422 0.600 0.400 O 0.910 Z: 8 5.281 1.823 0.206 0.463 0.714 0.429 CB 1.320 Z: 6 2.014 1.225 1.059 0.466 0.800 0.800 CB 0.462 6 residues pruned to eliminate duplicates Z: 17 13.533 1.687 0.751 0.588 0.875 0.750 CB 1.204 17 residues pruned to eliminate duplicates Z: 15 8.651 1.690 0.416 0.508 0.857 0.500 CB 1.119 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 4.730 1.797 0.297 0.574 0.714 0.714 CB 1.000 8 residues pruned to eliminate duplicates Z: 9 4.425 1.722 0.203 0.481 0.750 0.625 CB 1.026 9 residues pruned to eliminate duplicates Z: 14 6.297 1.508 0.598 0.373 0.769 0.462 CB 1.079 14 residues pruned to eliminate duplicates Z: 8 6.552 1.802 0.315 0.483 0.857 0.429 CB 1.240 8 residues pruned to eliminate duplicates Z: 8 11.652 1.694 0.764 0.709 1.000 0.857 CB 1.219 7 residues pruned to eliminate duplicates Z: 7 10.856 1.990 0.470 0.808 1.000 0.833 CB 1.158 6 residues pruned to eliminate duplicates Z: 8 6.247 1.908 0.219 0.804 1.000 0.571 CB 0.779 8 residues pruned to eliminate duplicates Z: 7 8.259 1.986 0.441 0.745 0.833 0.833 CB 1.136 8 residues pruned to eliminate duplicates Z: 7 6.364 2.023 0.066 0.829 1.000 0.667 CB 0.906 7 residues pruned to eliminate duplicates Z: 7 9.363 2.049 0.505 0.787 0.833 0.833 CB 1.155 7 residues pruned to eliminate duplicates Z: 6 3.707 1.225 0.721 0.468 1.000 1.000 CB 0.812 6 residues pruned to eliminate duplicates Z: 7 2.711 1.353 0.336 0.350 0.833 0.333 CB 0.864 6 residues pruned to eliminate duplicates Z: 7 4.558 1.531 0.262 0.367 0.833 0.667 CB 1.333 7 residues pruned to eliminate duplicates Z: 7 2.968 1.666 0.111 0.377 0.667 0.333 CB 1.120 7 residues pruned to eliminate duplicates Z: 6 5.572 1.705 0.466 0.459 0.800 0.400 CA 1.300 6 residues pruned to eliminate duplicates Z: 7 4.489 1.638 0.339 0.354 0.833 0.333 CB 1.175 7 residues pruned to eliminate duplicates Z: 9 3.146 1.504 0.315 0.244 0.750 0.250 CB 1.008 Z: 7 3.054 1.634 0.182 0.306 0.667 0.333 O 1.202 15 residues pruned to eliminate duplicates Z: 6 5.130 1.485 0.288 0.626 1.000 0.600 CB 1.064 Z: 6 4.183 1.582 0.304 0.371 0.800 0.200 O 1.301 6 residues pruned to eliminate duplicates Z: 8 7.731 1.754 0.305 0.557 0.857 0.571 CB 1.410 8 residues pruned to eliminate duplicates Z: 10 10.788 1.846 0.298 0.502 1.000 0.667 CB 1.499 10 residues pruned to eliminate duplicates Z: 10 7.093 1.786 0.363 0.436 0.889 0.556 CB 1.168 10 residues pruned to eliminate duplicates Z: 11 8.415 1.776 0.482 0.478 0.800 0.300 CB 1.292 11 residues pruned to eliminate duplicates Z: 12 7.923 1.830 0.285 0.437 0.818 0.364 CB 1.325 12 residues pruned to eliminate duplicates Z: 11 8.717 1.799 0.347 0.464 0.900 0.300 CB 1.310 11 residues pruned to eliminate duplicates Z: 14 8.904 1.729 0.560 0.547 0.769 0.615 CB 1.137 13 residues pruned to eliminate duplicates Z: 6 2.958 1.400 0.559 0.378 0.600 0.400 C 1.150 6 residues pruned to eliminate duplicates Z: 12 7.908 1.730 0.754 0.489 0.727 0.636 CB 1.093 12 residues pruned to eliminate duplicates Z: 6 3.924 1.186 0.626 0.449 1.000 0.600 O 0.959 6 residues pruned to eliminate duplicates Z: 9 8.154 1.894 0.562 0.734 0.875 0.750 CB 0.903 9 residues pruned to eliminate duplicates Z: 16 8.446 1.720 0.333 0.510 0.933 0.600 CB 1.009 13 residues pruned to eliminate duplicates Z: 7 5.933 1.448 0.668 0.483 1.000 0.000 N 1.019 6 residues pruned to eliminate duplicates Z: 8 3.060 1.387 0.488 0.360 0.571 0.429 N 1.140 7 residues pruned to eliminate duplicates Z: 6 3.649 1.535 0.624 0.236 0.800 0.200 O 1.111 6 residues pruned to eliminate duplicates Z: 11 8.291 1.704 0.696 0.372 0.800 0.500 CB 1.301 12 residues pruned to eliminate duplicates Z: 6 3.717 1.475 0.243 0.371 1.000 0.600 N 1.041 5 residues pruned to eliminate duplicates Z: 9 4.765 1.462 0.414 0.492 0.750 0.500 N 1.094 Z: 9 4.429 1.435 0.168 0.541 0.750 0.375 O 1.197 9 residues pruned to eliminate duplicates Z: 7 5.942 1.579 0.019 0.596 1.000 0.833 CB 1.376 6 residues pruned to eliminate duplicates Z: 6 4.341 1.411 0.732 0.598 0.800 0.400 CB 0.904 Z: 7 8.826 1.385 0.740 0.826 1.000 0.500 CB 1.127 Z: 6 4.360 1.104 1.031 0.451 1.000 0.600 C 0.914 6 residues pruned to eliminate duplicates Z: 7 4.097 1.415 0.769 0.375 0.667 0.500 CB 1.145 Z: 6 4.880 1.429 0.822 0.467 1.000 1.000 N 0.867 6 residues pruned to eliminate duplicates Z: 9 5.943 1.714 0.564 0.423 0.875 0.750 N 0.971 9 residues pruned to eliminate duplicates Z: 14 6.169 1.684 0.477 0.262 0.846 0.385 CB 1.068 14 residues pruned to eliminate duplicates Z: 12 7.734 1.660 0.344 0.467 0.909 0.636 CB 1.188 12 residues pruned to eliminate duplicates Z: 10 8.035 1.705 0.606 0.503 0.889 0.556 N 1.097 10 residues pruned to eliminate duplicates Z: 12 9.153 1.630 0.709 0.553 0.818 0.545 N 1.150 12 residues pruned to eliminate duplicates Z: 10 10.340 1.784 0.387 0.509 1.000 0.778 N 1.381 14 residues pruned to eliminate duplicates Z: 9 9.801 1.873 0.403 0.721 0.875 0.750 CB 1.234 9 residues pruned to eliminate duplicates Z: 15 11.416 1.778 0.441 0.563 0.929 0.714 CB 1.206 8 residues pruned to eliminate duplicates Z: 12 16.793 1.823 0.632 0.838 0.909 0.727 CB 1.400 12 residues pruned to eliminate duplicates Z: 12 12.718 1.858 0.434 0.519 1.000 0.545 CB 1.412 12 residues pruned to eliminate duplicates Z: 20 12.529 1.773 0.632 0.539 0.895 0.684 CB 1.069 15 residues pruned to eliminate duplicates Z: 13 15.050 1.779 0.741 0.852 0.833 0.750 CB 1.245 13 residues pruned to eliminate duplicates Z: 13 13.629 1.756 0.517 0.795 0.917 0.500 CB 1.244 13 residues pruned to eliminate duplicates Z: 15 8.418 1.691 0.409 0.422 0.857 0.429 CB 1.195 15 residues pruned to eliminate duplicates Z: 15 12.980 1.777 0.652 0.567 0.857 0.429 N 1.293 15 residues pruned to eliminate duplicates Z: 24 14.629 1.720 0.507 0.594 0.913 0.696 CB 1.178 24 residues pruned to eliminate duplicates Z: 11 17.887 1.916 0.701 0.784 0.900 0.600 N 1.503 11 residues pruned to eliminate duplicates Z: 19 12.390 1.768 0.294 0.638 0.889 0.556 CB 1.262 19 residues pruned to eliminate duplicates Z: 21 15.154 1.775 0.464 0.685 0.950 0.750 CB 1.158 22 residues pruned to eliminate duplicates Z: 13 15.290 1.792 0.553 0.869 0.917 0.667 CB 1.264 12 residues pruned to eliminate duplicates Z: 8 3.142 1.398 0.070 0.718 0.714 0.571 O 0.912 Z: 9 5.378 1.413 0.407 0.742 0.875 0.875 CB 0.880 8 residues pruned to eliminate duplicates Z: 7 6.698 1.468 0.367 0.777 1.000 0.167 CB 1.066 7 residues pruned to eliminate duplicates Z: 9 4.781 1.585 0.235 0.501 0.750 0.500 O 1.150 7 residues pruned to eliminate duplicates Z: 16 11.089 1.577 0.309 0.801 1.000 0.400 CB 1.066 14 residues pruned to eliminate duplicates Z: 10 10.798 1.575 0.443 0.802 1.000 0.556 O 1.217 10 residues pruned to eliminate duplicates Z: 9 8.150 1.523 0.731 0.756 0.750 0.375 CB 1.160 9 residues pruned to eliminate duplicates Z: 15 6.301 1.516 0.213 0.790 0.857 0.643 CB 0.828 15 residues pruned to eliminate duplicates Z: 9 6.981 1.680 0.316 0.606 0.750 0.625 CB 1.346 9 residues pruned to eliminate duplicates Z: 16 9.200 1.710 0.394 0.572 0.800 0.600 CB 1.162 16 residues pruned to eliminate duplicates Z: 12 4.649 1.692 0.300 0.464 0.636 0.455 CB 1.039 12 residues pruned to eliminate duplicates Z: 19 11.112 1.662 0.396 0.492 0.889 0.333 CB 1.281 19 residues pruned to eliminate duplicates Z: 16 8.054 1.704 0.350 0.550 0.800 0.533 CB 1.077 16 residues pruned to eliminate duplicates Z: 26 13.230 1.641 0.441 0.498 0.880 0.520 CB 1.274 14 residues pruned to eliminate duplicates Z: 10 10.552 1.677 0.956 0.769 0.667 0.222 N 1.268 10 residues pruned to eliminate duplicates Z: 8 6.888 1.869 0.067 0.558 0.857 0.429 CB 1.440 8 residues pruned to eliminate duplicates Z: 15 9.996 1.748 0.333 0.564 0.857 0.571 CB 1.257 15 residues pruned to eliminate duplicates Z: 16 11.633 1.752 0.341 0.608 0.867 0.467 CB 1.332 16 residues pruned to eliminate duplicates Z: 15 7.658 1.684 0.292 0.468 0.786 0.429 CB 1.237 15 residues pruned to eliminate duplicates Z: 27 11.815 1.557 0.575 0.464 0.885 0.423 CB 1.108 22 residues pruned to eliminate duplicates Z: 6 2.547 1.592 0.711 0.288 0.800 0.400 CB 0.664 6 residues pruned to eliminate duplicates Z: 12 9.218 1.679 0.931 0.515 0.727 0.455 CB 1.161 17 residues pruned to eliminate duplicates Z: 8 2.835 1.337 0.188 0.265 0.857 0.571 N 1.029 8 residues pruned to eliminate duplicates Z: 8 5.743 1.678 0.142 0.468 1.000 0.429 N 1.169 Z: 10 5.788 1.555 0.602 0.527 1.000 0.444 CB 0.754 18 residues pruned to eliminate duplicates Z: 16 11.599 1.773 0.409 0.625 1.000 0.600 CB 1.066 16 residues pruned to eliminate duplicates Z: 7 4.938 1.822 -0.045 0.455 1.000 0.500 CB 1.213 7 residues pruned to eliminate duplicates Z: 26 14.492 1.727 0.632 0.513 0.800 0.400 CB 1.269 26 residues pruned to eliminate duplicates Z: 18 10.444 1.814 0.539 0.546 0.882 0.529 CB 0.983 22 residues pruned to eliminate duplicates Z: 13 12.903 1.816 0.554 0.749 1.000 0.833 CB 1.056 13 residues pruned to eliminate duplicates Z: 12 13.095 1.819 0.759 0.582 0.909 0.727 CB 1.254 12 residues pruned to eliminate duplicates Z: 9 10.850 1.877 0.855 0.850 1.000 0.875 CB 0.816 9 residues pruned to eliminate duplicates Z: 12 10.332 1.856 0.406 0.555 0.909 0.455 CB 1.244 12 residues pruned to eliminate duplicates Z: 18 9.197 1.745 0.474 0.481 0.765 0.294 CB 1.157 18 residues pruned to eliminate duplicates Z: 20 13.967 1.778 0.564 0.605 0.947 0.526 CB 1.100 17 residues pruned to eliminate duplicates Z: 15 13.220 1.730 0.696 0.858 0.929 0.786 CB 0.955 14 residues pruned to eliminate duplicates Z: 22 12.626 1.620 0.514 0.822 0.857 0.667 CB 0.992 22 residues pruned to eliminate duplicates Z: 8 4.066 1.605 0.888 0.372 0.571 0.286 CB 1.018 5 residues pruned to eliminate duplicates Z: 15 12.873 1.759 0.961 0.792 0.857 0.500 CB 0.900 15 residues pruned to eliminate duplicates Z: 11 4.502 1.668 0.802 0.541 0.500 0.300 CB 0.910 11 residues pruned to eliminate duplicates Z: 16 12.209 1.742 0.764 0.527 0.800 0.333 CB 1.248 16 residues pruned to eliminate duplicates Z: 30 17.219 1.711 0.701 0.633 0.897 0.517 CB 1.082 30 residues pruned to eliminate duplicates Z: 16 12.684 1.721 0.737 0.630 0.933 0.400 CB 1.039 16 residues pruned to eliminate duplicates Z: 21 9.843 1.665 0.429 0.478 0.850 0.550 CB 1.113 21 residues pruned to eliminate duplicates Z: 6 3.525 1.307 0.875 0.373 0.800 0.200 CA 0.921 Z: 6 3.458 1.411 0.718 0.352 1.000 0.600 N 0.749 6 residues pruned to eliminate duplicates Z: 10 10.585 1.828 0.468 0.741 0.889 0.778 CB 1.192 12 residues pruned to eliminate duplicates Z: 9 7.791 1.498 0.437 0.812 0.875 0.750 CB 1.115 9 residues pruned to eliminate duplicates Z: 9 6.365 1.463 0.349 0.742 0.875 0.750 CB 1.049 8 residues pruned to eliminate duplicates Z: 14 12.216 1.483 0.724 0.830 0.923 0.615 CB 1.079 12 residues pruned to eliminate duplicates Z: 14 10.073 1.368 0.542 0.732 0.923 0.692 O 1.165 14 residues pruned to eliminate duplicates Z: 12 7.951 1.581 0.471 0.773 0.818 0.545 CB 0.990 12 residues pruned to eliminate duplicates Z: 10 7.685 1.566 0.610 0.778 0.889 0.667 CB 0.894 10 residues pruned to eliminate duplicates Z: 7 8.866 1.682 0.814 0.697 0.833 0.833 CB 1.189 7 residues pruned to eliminate duplicates Z: 12 5.459 1.541 0.415 0.391 0.727 0.182 N 1.164 12 residues pruned to eliminate duplicates Z: 8 4.434 1.547 0.702 0.686 0.714 0.714 CB 0.751 8 residues pruned to eliminate duplicates Z: 6 3.075 1.481 0.986 0.404 0.600 0.000 N 0.863 Z: 6 7.984 1.619 0.833 0.444 1.000 0.800 CB 1.275 6 residues pruned to eliminate duplicates Z: 10 9.580 1.801 0.710 0.558 0.889 0.778 CB 1.102 10 residues pruned to eliminate duplicates Z: 10 9.339 1.835 0.922 0.684 0.889 0.667 CB 0.838 10 residues pruned to eliminate duplicates Z: 12 10.667 1.729 0.754 0.633 0.818 0.636 CB 1.143 12 residues pruned to eliminate duplicates Z: 12 8.679 1.726 0.719 0.555 0.818 0.636 CB 1.022 12 residues pruned to eliminate duplicates Z: 11 6.061 1.785 0.563 0.355 0.800 0.600 CB 1.004 10 residues pruned to eliminate duplicates 6 1.405 1.473 0.295 0.100 0.600 0.200 N 0.915 ? Z: 12 14.035 1.742 0.674 0.727 1.000 0.818 CB 1.183 12 residues pruned to eliminate duplicates Z: 21 8.822 1.803 0.643 0.387 0.850 0.400 CB 0.883 21 residues pruned to eliminate duplicates Z: 24 11.119 1.830 0.637 0.410 0.870 0.522 CB 0.978 24 residues pruned to eliminate duplicates Z: 11 6.617 1.737 0.524 0.566 0.600 0.400 CB 1.236 11 residues pruned to eliminate duplicates Z: 12 12.412 1.743 0.813 0.648 0.818 0.545 N 1.260 12 residues pruned to eliminate duplicates Z: 12 6.744 1.693 0.660 0.459 0.818 0.636 CB 0.922 12 residues pruned to eliminate duplicates Z: 9 11.584 1.840 0.734 0.653 1.000 0.750 CB 1.114 9 residues pruned to eliminate duplicates Z: 15 12.597 1.687 0.826 0.562 0.929 0.500 CB 1.108 13 residues pruned to eliminate duplicates Z: 10 12.500 1.773 0.702 0.821 1.000 0.778 CB 1.045 10 residues pruned to eliminate duplicates Z: 13 12.306 1.736 0.556 0.683 1.000 0.667 CB 1.112 13 residues pruned to eliminate duplicates Z: 25 11.356 1.785 0.518 0.518 0.833 0.583 CB 1.009 25 residues pruned to eliminate duplicates Z: 14 10.874 1.704 0.651 0.569 0.846 0.462 N 1.184 14 residues pruned to eliminate duplicates Z: 7 3.807 1.606 0.242 0.335 0.667 0.500 CB 1.399 Z: 14 9.659 1.558 0.613 0.575 0.846 0.538 CB 1.171 18 residues pruned to eliminate duplicates Z: 12 10.211 1.667 0.375 0.701 0.909 0.818 CB 1.230 12 residues pruned to eliminate duplicates Z: 11 9.178 1.624 0.417 0.553 0.900 0.500 CB 1.331 11 residues pruned to eliminate duplicates Z: 7 6.119 1.698 0.273 0.561 1.000 0.833 N 1.088 7 residues pruned to eliminate duplicates Z: 6 9.233 1.782 0.478 0.593 1.000 0.600 N 1.434 6 residues pruned to eliminate duplicates Z: 12 10.761 1.708 0.699 0.565 0.818 0.727 CB 1.283 12 residues pruned to eliminate duplicates Z: 16 8.960 1.622 0.351 0.540 0.867 0.533 CB 1.170 10 residues pruned to eliminate duplicates Z: 13 11.158 1.569 0.642 0.820 0.917 0.667 CB 1.033 17 residues pruned to eliminate duplicates Z: 9 11.487 1.713 0.264 0.872 1.000 0.625 CB 1.367 9 residues pruned to eliminate duplicates Z: 11 9.109 1.689 0.462 0.747 0.800 0.700 CB 1.169 11 residues pruned to eliminate duplicates Z: 9 11.353 1.763 0.502 0.815 0.875 0.625 CB 1.318 9 residues pruned to eliminate duplicates Z: 17 15.367 1.753 0.638 0.580 0.875 0.750 CB 1.416 33 residues pruned to eliminate duplicates Z: 8 3.439 1.351 0.589 0.272 0.714 0.714 CB 1.098 8 residues pruned to eliminate duplicates Z: 17 16.166 1.730 0.766 0.598 0.875 0.562 CB 1.377 17 residues pruned to eliminate duplicates Z: 15 17.027 1.740 0.847 0.649 0.929 0.571 CB 1.327 15 residues pruned to eliminate duplicates Z: 13 17.172 1.753 0.876 0.573 0.917 0.750 N 1.532 13 residues pruned to eliminate duplicates Z: 14 14.772 1.841 0.794 0.449 0.923 0.615 CB 1.415 14 residues pruned to eliminate duplicates Z: 14 14.314 1.874 0.740 0.458 0.846 0.692 CB 1.503 14 residues pruned to eliminate duplicates Z: 12 14.959 1.877 0.684 0.562 0.818 0.545 CB 1.643 12 residues pruned to eliminate duplicates Z: 15 15.679 1.795 0.855 0.475 0.929 0.643 CB 1.390 15 residues pruned to eliminate duplicates Z: 14 13.231 1.855 0.767 0.474 0.846 0.692 CB 1.359 14 residues pruned to eliminate duplicates Z: 15 13.303 1.815 0.642 0.435 0.929 0.714 CB 1.373 15 residues pruned to eliminate duplicates Z: 13 14.039 1.793 0.478 0.535 1.000 0.500 CB 1.478 13 residues pruned to eliminate duplicates Z: 15 13.961 1.769 0.728 0.495 0.929 0.714 CB 1.321 15 residues pruned to eliminate duplicates Z: 17 10.091 1.742 0.564 0.418 0.812 0.562 CB 1.241 17 residues pruned to eliminate duplicates Z: 16 15.009 1.770 0.889 0.442 0.867 0.667 CB 1.420 16 residues pruned to eliminate duplicates Z: 9 5.948 1.599 0.375 0.702 0.875 0.375 CB 0.909 Z: 10 6.041 1.398 0.745 0.673 0.778 0.333 CB 0.905 13 residues pruned to eliminate duplicates Z: 13 11.414 1.468 0.991 0.711 0.917 0.500 CB 1.016 13 residues pruned to eliminate duplicates Z: 12 12.270 1.603 0.923 0.681 1.000 0.545 CB 1.016 12 residues pruned to eliminate duplicates Z: 10 9.200 1.656 0.529 0.709 0.889 0.556 CB 1.127 10 residues pruned to eliminate duplicates Z: 11 11.446 1.665 1.170 0.569 0.900 0.400 CB 1.042 11 residues pruned to eliminate duplicates Z: 11 9.965 1.604 0.866 0.669 0.900 0.500 CB 1.001 11 residues pruned to eliminate duplicates Z: 13 9.094 1.567 0.670 0.545 0.833 0.417 CB 1.151 13 residues pruned to eliminate duplicates Z: 29 11.495 1.792 0.563 0.373 0.821 0.393 CB 1.081 25 residues pruned to eliminate duplicates Z: 7 2.888 1.532 0.605 0.333 0.833 0.500 CB 0.691 7 residues pruned to eliminate duplicates Z: 9 8.437 1.820 1.009 0.659 0.750 0.625 CB 0.939 12 residues pruned to eliminate duplicates Z: 6 7.529 1.446 0.898 0.455 1.000 0.600 CB 1.284 6 residues pruned to eliminate duplicates Z: 18 7.224 1.631 0.413 0.359 0.882 0.471 CB 1.003 7 residues pruned to eliminate duplicates Z: 9 7.623 1.571 0.239 0.788 0.875 0.750 CB 1.229 6 residues pruned to eliminate duplicates Z: 6 8.775 1.464 0.772 0.851 1.000 1.000 O 1.120 6 residues pruned to eliminate duplicates Z: 9 7.114 1.668 0.210 0.739 0.875 0.625 CB 1.150 9 residues pruned to eliminate duplicates Z: 9 9.899 1.727 0.486 0.883 1.000 0.750 CB 0.986 9 residues pruned to eliminate duplicates Z: 10 9.216 1.548 0.598 0.825 0.889 0.556 CB 1.054 8 residues pruned to eliminate duplicates Z: 8 6.255 1.738 0.471 0.724 0.714 0.429 CB 1.058 15 residues pruned to eliminate duplicates Z: 6 2.962 1.449 0.612 0.447 0.600 0.200 CB 0.998 Z: 27 6.191 1.682 0.610 0.277 0.615 0.308 CB 0.938 33 residues pruned to eliminate duplicates Z: 11 6.946 1.766 0.481 0.463 0.700 0.400 CB 1.246 11 residues pruned to eliminate duplicates Z: 13 5.437 1.670 0.241 0.420 0.750 0.250 CB 1.097 13 residues pruned to eliminate duplicates Z: 14 6.385 1.672 0.496 0.367 0.769 0.462 CB 1.061 14 residues pruned to eliminate duplicates Z: 11 6.258 1.751 0.445 0.384 0.900 0.200 CB 0.983 11 residues pruned to eliminate duplicates Z: 16 5.556 1.717 0.615 0.498 0.667 0.533 CB 0.778 16 residues pruned to eliminate duplicates Z: 15 7.619 1.664 0.834 0.574 0.857 0.500 CB 0.725 15 residues pruned to eliminate duplicates Z: 14 10.216 1.732 0.815 0.583 0.923 0.462 CB 0.902 14 residues pruned to eliminate duplicates Z: 11 13.466 1.585 0.945 0.899 1.000 0.800 CB 0.987 10 residues pruned to eliminate duplicates Z: 13 7.919 1.474 0.458 0.652 0.917 0.500 CB 1.007 12 residues pruned to eliminate duplicates Z: 19 19.261 1.718 0.656 0.807 0.944 0.778 O 1.293 18 residues pruned to eliminate duplicates Z: 6 8.398 1.770 0.551 0.599 1.000 0.000 O 1.245 6 residues pruned to eliminate duplicates Z: 11 5.641 1.651 0.484 0.398 0.800 0.100 CB 1.014 11 residues pruned to eliminate duplicates Z: 14 9.489 1.784 0.565 0.485 0.692 0.538 CB 1.382 14 residues pruned to eliminate duplicates Z: 15 15.614 1.811 0.766 0.583 0.857 0.643 N 1.406 15 residues pruned to eliminate duplicates Z: 13 14.584 1.834 0.754 0.745 0.917 0.667 CB 1.147 13 residues pruned to eliminate duplicates Z: 10 10.115 1.789 0.804 0.553 0.778 0.444 CB 1.276 10 residues pruned to eliminate duplicates Z: 14 13.561 1.768 0.844 0.756 0.846 0.385 CB 1.086 14 residues pruned to eliminate duplicates Z: 16 16.254 1.820 0.581 0.764 0.867 0.267 CB 1.332 16 residues pruned to eliminate duplicates Z: 12 11.207 1.845 0.577 0.689 0.727 0.364 CB 1.343 12 residues pruned to eliminate duplicates Z: 11 11.820 1.732 0.753 0.789 0.900 0.600 N 1.061 11 residues pruned to eliminate duplicates Z: 14 12.877 1.756 0.706 0.720 0.769 0.615 CB 1.271 14 residues pruned to eliminate duplicates Z: 12 16.289 1.791 0.590 0.700 1.000 0.636 N 1.437 12 residues pruned to eliminate duplicates Z: 19 20.989 1.715 0.685 0.836 0.944 0.778 CB 1.357 19 residues pruned to eliminate duplicates Z: 19 19.546 1.734 0.671 0.835 0.944 0.667 CB 1.262 19 residues pruned to eliminate duplicates Z: 14 12.212 1.627 0.865 0.726 0.846 0.538 N 1.075 14 residues pruned to eliminate duplicates Z: 16 10.812 1.596 0.687 0.758 0.800 0.467 N 1.031 15 residues pruned to eliminate duplicates Z: 7 7.019 1.359 0.707 0.607 1.000 0.833 N 1.115 7 residues pruned to eliminate duplicates Z: 25 9.392 1.957 0.533 0.288 0.792 0.292 CB 1.024 40 residues pruned to eliminate duplicates Z: 25 13.131 1.745 0.684 0.466 0.875 0.500 CB 1.079 25 residues pruned to eliminate duplicates Z: 22 8.268 1.922 0.666 0.309 0.762 0.381 CB 0.914 22 residues pruned to eliminate duplicates Z: 23 9.213 1.923 0.353 0.358 0.864 0.455 CB 1.019 31 residues pruned to eliminate duplicates Z: 12 9.156 1.843 0.524 0.465 0.909 0.545 CB 1.120 12 residues pruned to eliminate duplicates Z: 18 9.522 1.966 0.628 0.324 0.824 0.471 CB 1.063 18 residues pruned to eliminate duplicates Z: 9 7.097 1.830 0.388 0.456 0.875 0.500 N 1.181 9 residues pruned to eliminate duplicates Z: 14 9.903 1.966 0.684 0.280 0.769 0.462 N 1.383 14 residues pruned to eliminate duplicates Z: 22 9.317 1.957 0.673 0.325 0.810 0.429 CB 0.931 22 residues pruned to eliminate duplicates Z: 16 5.593 1.948 0.308 0.190 0.667 0.267 CB 1.232 16 residues pruned to eliminate duplicates Z: 8 3.766 2.105 0.607 0.286 0.857 0.429 CB 0.625 8 residues pruned to eliminate duplicates Z: 18 4.993 1.870 0.312 0.188 0.647 0.235 CB 1.109 18 residues pruned to eliminate duplicates 7 1.464 2.078 -0.038 0.171 0.667 0.333 CB 0.669 ? Z: 24 6.665 1.900 0.355 0.216 0.739 0.391 CB 1.020 24 residues pruned to eliminate duplicates Z: 13 7.088 2.038 0.481 0.433 0.833 0.417 CB 0.872 14 residues pruned to eliminate duplicates Z: 6 5.248 1.480 0.580 0.359 1.000 0.800 N 1.169 6 residues pruned to eliminate duplicates Z: 18 6.158 1.968 0.412 0.328 0.706 0.412 CB 0.919 18 residues pruned to eliminate duplicates Z: 17 7.414 2.003 0.435 0.397 0.875 0.625 CB 0.821 17 residues pruned to eliminate duplicates Z: 15 4.859 1.752 0.376 0.415 0.571 0.500 CB 1.030 6 residues pruned to eliminate duplicates Z: 12 11.615 1.579 0.659 0.849 1.000 0.364 CB 0.991 9 residues pruned to eliminate duplicates Z: 6 5.510 1.719 0.796 0.606 0.600 0.200 CB 1.203 6 residues pruned to eliminate duplicates Z: 8 6.339 1.697 0.198 0.454 0.857 0.429 N 1.442 8 residues pruned to eliminate duplicates Z: 9 2.928 1.601 0.468 0.226 0.500 0.250 N 1.214 Z: 7 5.482 1.628 0.744 0.321 0.833 0.333 N 1.152 9 residues pruned to eliminate duplicates Z: 13 5.613 1.496 0.721 0.324 0.750 0.417 CB 1.019 14 residues pruned to eliminate duplicates 6 -0.052 1.487 0.906 0.687 1.000 0.800 CB-0.007 ? Z: 9 4.127 1.696 0.137 0.781 0.750 0.750 CB 0.787 9 residues pruned to eliminate duplicates Z: 7 4.602 1.724 0.117 0.670 0.833 0.833 CB 1.001 7 residues pruned to eliminate duplicates Z: 9 4.918 1.727 0.103 0.662 0.750 0.625 CB 1.048 14 residues pruned to eliminate duplicates Z: 9 4.375 1.717 0.003 0.766 0.750 0.750 CB 0.946 9 residues pruned to eliminate duplicates Z: 14 4.375 1.507 0.341 0.514 0.846 0.308 CB 0.700 9 residues pruned to eliminate duplicates Z: 12 6.217 1.554 0.395 0.707 0.818 0.545 CB 0.876 12 residues pruned to eliminate duplicates Z: 26 13.694 1.711 0.602 0.500 0.880 0.640 CB 1.135 31 residues pruned to eliminate duplicates Z: 11 6.094 1.564 0.723 0.513 0.800 0.500 CB 0.883 11 residues pruned to eliminate duplicates Z: 10 8.670 1.832 0.671 0.450 1.000 0.778 CB 0.994 10 residues pruned to eliminate duplicates Z: 11 2.396 1.378 0.634 0.167 0.600 0.200 CB 0.840 11 residues pruned to eliminate duplicates Z: 16 7.631 1.774 0.782 0.356 0.733 0.467 CB 0.993 16 residues pruned to eliminate duplicates Z: 11 4.658 1.873 0.510 0.399 0.800 0.400 CB 0.724 Z: 6 6.975 1.505 0.742 0.549 1.000 0.200 CB 1.133 6 residues pruned to eliminate duplicates Z: 10 7.924 1.980 0.455 0.552 0.778 0.556 CB 1.121 10 residues pruned to eliminate duplicates Z: 6 3.525 1.455 0.851 0.358 0.600 0.600 CB 1.136 Z: 9 6.401 1.437 0.868 0.543 0.750 0.750 N 1.078 6 residues pruned to eliminate duplicates Z: 6 4.587 1.453 0.608 0.285 1.000 0.600 N 1.119 7 residues pruned to eliminate duplicates Z: 6 3.266 1.375 0.143 0.374 1.000 0.600 N 1.064 6 residues pruned to eliminate duplicates Z: 13 11.605 1.743 0.497 0.538 0.917 0.583 CB 1.350 21 residues pruned to eliminate duplicates Z: 12 12.556 1.831 0.251 0.750 1.000 0.727 CB 1.321 13 residues pruned to eliminate duplicates Z: 6 5.075 1.203 0.525 0.680 1.000 0.800 CB 1.048 Z: 10 14.042 1.884 0.281 0.876 1.000 0.889 CB 1.409 25 residues pruned to eliminate duplicates Z: 6 3.816 1.511 0.505 0.308 0.800 0.600 CA 1.161 6 residues pruned to eliminate duplicates Z: 15 11.688 1.734 0.414 0.594 0.929 0.571 CB 1.254 14 residues pruned to eliminate duplicates Z: 6 3.881 1.192 0.560 0.492 1.000 0.600 CB 0.941 Z: 10 5.254 1.753 -0.021 0.433 0.778 0.444 O 1.406 4 residues pruned to eliminate duplicates Z: 7 5.711 1.452 0.206 0.859 1.000 1.000 O 0.980 16 residues pruned to eliminate duplicates Z: 7 5.117 1.667 0.304 0.630 0.833 0.500 CB 1.020 7 residues pruned to eliminate duplicates Z: 11 2.862 1.822 0.454 0.210 0.400 0.200 N 1.203 Z: 6 4.229 1.623 0.730 0.471 0.800 0.600 N 0.867 17 residues pruned to eliminate duplicates Z: 16 5.123 1.637 0.270 0.269 0.800 0.267 CB 1.034 5 residues pruned to eliminate duplicates Z: 11 8.063 1.499 0.319 0.769 1.000 0.800 CB 1.016 11 residues pruned to eliminate duplicates Z: 12 4.156 1.580 0.391 0.235 0.909 0.455 N 0.853 12 residues pruned to eliminate duplicates Z: 23 9.569 1.755 0.401 0.327 0.818 0.455 CB 1.227 24 residues pruned to eliminate duplicates Z: 10 9.884 1.590 0.196 0.834 1.000 0.667 CB 1.298 10 residues pruned to eliminate duplicates Z: 8 6.653 1.514 0.283 0.641 1.000 0.857 N 1.134 8 residues pruned to eliminate duplicates Z: 17 10.363 1.731 0.376 0.668 1.000 0.688 CB 0.932 17 residues pruned to eliminate duplicates Z: 17 14.134 1.780 0.397 0.597 1.000 0.500 CB 1.295 24 residues pruned to eliminate duplicates Z: 9 10.761 1.618 0.433 0.866 1.000 0.875 CB 1.201 9 residues pruned to eliminate duplicates Z: 10 8.159 1.916 0.568 0.534 0.778 0.556 CB 1.126 10 residues pruned to eliminate duplicates Z: 15 10.519 1.812 0.568 0.520 0.786 0.571 CB 1.235 15 residues pruned to eliminate duplicates Z: 11 10.931 1.931 0.431 0.331 1.000 0.400 CB 1.506 11 residues pruned to eliminate duplicates Z: 11 7.574 1.859 0.240 0.435 0.800 0.300 CB 1.390 11 residues pruned to eliminate duplicates Z: 9 10.387 1.953 0.261 0.560 1.000 0.375 CB 1.407 9 residues pruned to eliminate duplicates Z: 17 10.540 1.728 0.515 0.397 0.875 0.438 N 1.282 17 residues pruned to eliminate duplicates Z: 11 8.428 1.944 0.111 0.464 0.900 0.400 CB 1.424 11 residues pruned to eliminate duplicates Z: 15 9.613 1.866 0.432 0.408 0.929 0.429 CB 1.141 15 residues pruned to eliminate duplicates Z: 15 12.314 1.879 0.602 0.495 0.857 0.500 CB 1.282 15 residues pruned to eliminate duplicates Z: 13 10.746 1.905 0.539 0.506 0.917 0.583 CB 1.147 13 residues pruned to eliminate duplicates Z: 26 14.804 1.898 0.513 0.532 0.920 0.600 CB 1.086 26 residues pruned to eliminate duplicates Z: 27 13.829 1.849 0.447 0.593 0.885 0.500 CB 1.049 27 residues pruned to eliminate duplicates Z: 23 14.801 1.888 0.577 0.528 0.909 0.591 CB 1.134 23 residues pruned to eliminate duplicates Z: 14 11.160 1.863 0.542 0.627 0.846 0.538 CB 1.130 14 residues pruned to eliminate duplicates Z: 11 9.941 2.014 0.448 0.695 0.800 0.600 CB 1.127 11 residues pruned to eliminate duplicates Z: 26 16.138 1.903 0.645 0.507 0.880 0.520 CB 1.164 26 residues pruned to eliminate duplicates Z: 25 16.835 1.915 0.690 0.521 0.917 0.500 CB 1.134 25 residues pruned to eliminate duplicates Z: 12 13.686 1.934 0.767 0.675 1.000 0.727 CB 1.028 12 residues pruned to eliminate duplicates Z: 14 11.356 1.938 0.593 0.520 0.923 0.538 CB 1.084 14 residues pruned to eliminate duplicates Z: 26 11.387 1.843 0.718 0.397 0.880 0.520 CB 0.911 26 residues pruned to eliminate duplicates Z: 10 11.057 2.062 0.642 0.692 0.889 0.667 CB 1.027 10 residues pruned to eliminate duplicates Z: 19 10.535 1.828 0.460 0.495 0.833 0.444 CB 1.122 19 residues pruned to eliminate duplicates Z: 30 16.110 1.857 0.536 0.466 0.931 0.517 CB 1.166 30 residues pruned to eliminate duplicates Z: 38 13.729 1.839 0.328 0.484 0.865 0.541 CB 1.086 38 residues pruned to eliminate duplicates Z: 38 10.833 1.770 0.436 0.418 0.892 0.541 CB 0.856 38 residues pruned to eliminate duplicates Z: 22 13.670 1.900 0.586 0.554 0.952 0.476 CB 0.986 22 residues pruned to eliminate duplicates Z: 15 9.614 1.775 0.445 0.552 0.929 0.643 CB 1.025 15 residues pruned to eliminate duplicates Z: 27 12.158 1.807 0.462 0.539 0.923 0.577 CB 0.941 27 residues pruned to eliminate duplicates Z: 24 14.346 1.896 0.526 0.565 0.957 0.609 CB 1.016 24 residues pruned to eliminate duplicates Z: 16 7.931 1.716 0.467 0.410 0.867 0.667 CB 1.031 16 residues pruned to eliminate duplicates Z: 9 7.032 1.835 0.397 0.572 1.000 0.500 CB 0.905 9 residues pruned to eliminate duplicates Z: 29 12.080 1.841 0.320 0.424 0.893 0.464 CB 1.138 29 residues pruned to eliminate duplicates Z: 24 11.364 1.885 0.471 0.507 0.870 0.522 CB 0.976 24 residues pruned to eliminate duplicates Z: 14 4.477 1.724 0.116 0.399 0.692 0.538 CB 1.036 14 residues pruned to eliminate duplicates Z: 20 9.823 1.771 0.512 0.415 0.895 0.368 CB 1.029 20 residues pruned to eliminate duplicates Z: 16 8.230 1.741 0.378 0.372 0.867 0.533 CB 1.172 16 residues pruned to eliminate duplicates Z: 15 8.560 1.726 0.390 0.392 0.857 0.643 CB 1.248 15 residues pruned to eliminate duplicates Z: 13 6.618 1.743 0.285 0.390 0.750 0.500 CB 1.278 12 residues pruned to eliminate duplicates Z: 6 3.250 1.398 0.213 0.478 0.800 0.800 CA 1.096 5 residues pruned to eliminate duplicates Z: 6 2.815 1.216 0.332 0.518 1.000 0.400 CB 0.764 4 residues pruned to eliminate duplicates Z: 7 4.041 1.313 0.507 0.524 1.000 0.167 CA 0.814 6 residues pruned to eliminate duplicates Z: 7 2.225 1.405 0.118 0.347 0.667 0.667 CB 1.024 490 residues left after pruning, divided into chains as follows: A: 12 B: 8 C: 8 D: 10 E: 8 F: 8 G: 7 H: 17 I: 24 J: 11 K: 29 L: 33 M: 9 N: 15 O: 12 P: 30 Q: 11 R: 18 S: 19 T: 21 U: 35 V: 18 W: 33 X: 11 Y: 12 Z: 53 Z: 11 Z: 7 CC for partial structure against native data = 23.19 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.474, Connect. = 0.698 for dens.mod. cycle 1 = 0.300, Contrast = 0.543, Connect. = 0.718 for dens.mod. cycle 2 = 0.300, Contrast = 0.608, Connect. = 0.748 for dens.mod. cycle 3 = 0.300, Contrast = 0.611, Connect. = 0.753 for dens.mod. cycle 4 = 0.300, Contrast = 0.615, Connect. = 0.756 for dens.mod. cycle 5 = 0.300, Contrast = 0.617, Connect. = 0.760 for dens.mod. cycle 6 = 0.300, Contrast = 0.619, Connect. = 0.762 for dens.mod. cycle 7 = 0.300, Contrast = 0.620, Connect. = 0.764 for dens.mod. cycle 8 = 0.300, Contrast = 0.620, Connect. = 0.765 for dens.mod. cycle 9 = 0.300, Contrast = 0.620, Connect. = 0.767 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2969 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 724 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 10.064 1.862 0.279 0.533 0.917 0.500 CB 1.289 B: 14 8.432 1.794 0.442 0.532 0.923 0.538 CB 0.949 C: 13 8.737 1.764 0.443 0.760 0.833 0.667 CB 0.944 D: 12 6.558 1.861 0.290 0.473 0.818 0.636 CB 1.034 E: 11 12.503 1.882 0.273 0.631 1.000 0.600 CB 1.459 13 residues pruned to eliminate duplicates F: 12 8.499 1.835 0.547 0.536 0.727 0.545 CB 1.198 G: 10 6.085 1.624 0.495 0.778 1.000 0.444 CB 0.654 H: 7 2.951 1.475 0.243 0.320 0.833 0.500 CB 0.962 I: 14 5.282 1.944 0.392 0.238 0.692 0.385 CB 1.060 J: 10 5.593 1.719 0.135 0.513 0.778 0.556 CB 1.213 K: 10 11.839 1.905 0.212 0.783 1.000 0.778 CB 1.333 L: 8 9.926 2.035 0.365 0.674 0.714 0.571 CB 1.610 M: 15 14.985 1.807 0.397 0.846 1.000 0.929 CB 1.178 N: 8 5.629 1.757 0.350 0.836 0.857 0.714 CB 0.783 O: 9 6.357 1.678 0.593 0.464 0.750 0.625 CB 1.164 P: 9 9.120 1.835 0.613 0.574 0.750 0.625 CB 1.352 Q: 10 9.818 1.821 0.596 0.460 0.778 0.556 CB 1.509 11 residues pruned to eliminate duplicates R: 10 9.644 1.930 0.621 0.642 0.889 0.667 CB 1.013 13 residues pruned to eliminate duplicates S: 14 17.483 1.754 0.506 0.740 1.000 0.923 CB 1.480 T: 13 10.093 1.864 0.677 0.475 0.750 0.500 CB 1.274 12 residues pruned to eliminate duplicates U: 8 5.108 1.776 0.380 0.733 0.714 0.714 CB 0.894 8 residues pruned to eliminate duplicates V: 8 8.688 1.491 0.402 0.856 1.000 0.714 N 1.158 W: 7 9.454 1.967 0.874 0.857 1.000 0.833 CB 0.772 X: 10 10.951 1.891 0.564 0.465 0.889 0.333 CB 1.440 Y: 27 11.338 1.859 0.396 0.381 0.808 0.462 CB 1.203 Z: 10 12.179 1.771 0.541 0.776 0.889 0.889 CB 1.311 Z: 8 9.870 2.032 0.391 0.759 1.000 0.571 CB 1.048 Z: 7 4.327 1.580 0.609 0.529 0.833 0.667 CB 0.810 Z: 11 11.595 1.957 0.252 0.796 1.000 0.700 CB 1.155 12 residues pruned to eliminate duplicates Z: 6 2.931 1.521 1.020 0.374 0.800 0.600 CB 0.610 Z: 10 11.151 1.539 0.711 0.882 1.000 0.889 CB 1.021 Z: 9 4.568 1.847 0.127 0.265 0.750 0.375 N 1.352 Z: 11 11.374 1.655 0.479 0.876 1.000 0.800 CB 1.068 9 residues pruned to eliminate duplicates Z: 6 5.234 1.892 0.210 0.457 0.800 0.400 CB 1.335 Z: 9 7.643 1.967 0.107 0.733 0.750 0.750 CB 1.342 9 residues pruned to eliminate duplicates Z: 10 12.161 1.964 0.274 0.675 1.000 0.667 CB 1.379 Z: 9 9.040 1.985 0.127 0.714 1.000 0.750 CB 1.177 8 residues pruned to eliminate duplicates Z: 9 9.687 1.847 0.677 0.491 0.750 0.500 CB 1.488 9 residues pruned to eliminate duplicates Z: 12 9.149 1.890 0.144 0.589 0.909 0.727 CB 1.289 12 residues pruned to eliminate duplicates Z: 14 10.057 1.609 0.495 0.770 0.923 0.769 CB 0.989 Z: 11 11.711 1.740 0.571 0.588 0.900 0.800 CB 1.384 Z: 13 5.875 1.655 0.151 0.469 0.750 0.500 CB 1.224 11 residues pruned to eliminate duplicates Z: 8 4.331 1.853 0.278 0.438 1.000 0.571 CB 0.737 Z: 11 7.557 1.917 0.581 0.418 0.800 0.600 CB 1.073 11 residues pruned to eliminate duplicates Z: 10 9.159 1.964 0.296 0.649 0.778 0.556 CB 1.342 10 residues pruned to eliminate duplicates Z: 6 2.393 1.535 0.357 0.294 0.600 0.400 CB 1.078 Z: 14 17.909 1.860 0.687 0.869 1.000 0.615 CB 1.156 13 residues pruned to eliminate duplicates Z: 8 5.658 1.686 0.263 0.495 0.857 0.429 N 1.176 Z: 6 2.136 1.541 0.048 0.462 0.800 0.800 CB 0.768 6 residues pruned to eliminate duplicates Z: 23 8.351 1.766 0.422 0.382 0.818 0.318 CB 0.982 20 residues pruned to eliminate duplicates Z: 10 11.152 1.755 0.542 0.821 1.000 0.111 CB 1.040 10 residues pruned to eliminate duplicates Z: 12 3.116 1.678 0.033 0.196 0.636 0.364 CB 1.224 11 residues pruned to eliminate duplicates Z: 17 17.566 1.733 0.710 0.590 0.938 0.750 CB 1.450 14 residues pruned to eliminate duplicates Z: 8 5.858 1.652 0.120 0.679 0.857 0.571 CB 1.183 8 residues pruned to eliminate duplicates Z: 29 12.548 1.816 0.644 0.407 0.857 0.536 CB 1.022 27 residues pruned to eliminate duplicates 9 1.725 1.531 0.071 0.184 0.625 0.500 CB 0.871 ? Z: 6 3.214 1.792 0.375 0.365 0.600 0.400 CB 1.123 6 residues pruned to eliminate duplicates Z: 7 10.401 2.041 0.109 0.755 1.000 0.667 CB 1.495 Z: 10 6.460 1.753 0.349 0.479 0.778 0.667 CB 1.195 10 residues pruned to eliminate duplicates Z: 7 4.360 1.572 0.855 0.681 0.667 0.500 CB 0.776 7 residues pruned to eliminate duplicates Z: 7 10.170 1.646 0.721 0.655 1.000 0.833 N 1.268 7 residues pruned to eliminate duplicates Z: 10 9.688 1.809 0.134 0.699 0.889 0.778 N 1.476 Z: 10 7.230 1.515 0.400 0.657 0.889 0.333 CB 1.105 Z: 7 8.801 2.132 0.759 0.491 0.833 0.333 CB 1.160 Z: 14 6.810 1.626 0.401 0.740 0.846 0.692 CB 0.790 15 residues pruned to eliminate duplicates Z: 11 7.620 1.902 0.250 0.508 0.900 0.800 CB 1.118 11 residues pruned to eliminate duplicates Z: 20 10.351 1.768 0.408 0.553 0.895 0.579 CB 1.013 9 residues pruned to eliminate duplicates Z: 7 4.596 1.756 0.082 0.871 0.833 0.667 CB 0.865 Z: 8 5.761 1.671 -0.032 0.524 1.000 0.714 CB 1.315 8 residues pruned to eliminate duplicates Z: 9 5.846 1.802 0.300 0.358 1.000 0.250 CB 1.028 9 residues pruned to eliminate duplicates Z: 8 6.925 1.819 0.345 0.833 0.857 0.429 CB 0.937 7 residues pruned to eliminate duplicates 6 1.755 1.600 0.021 0.443 0.600 0.400 CB 0.850 ? Z: 10 4.938 1.731 0.320 0.535 0.667 0.333 CB 1.044 Z: 11 11.174 1.872 0.446 0.581 0.800 0.600 CB 1.510 11 residues pruned to eliminate duplicates Z: 6 2.229 1.604 0.126 0.411 0.600 0.400 CB 1.010 6 residues pruned to eliminate duplicates Z: 11 11.331 1.793 0.613 0.501 0.900 0.600 CB 1.375 Z: 9 3.087 1.505 0.151 0.320 0.750 0.375 CB 1.025 Z: 17 15.537 1.699 0.424 0.650 0.938 0.750 N 1.489 17 residues pruned to eliminate duplicates Z: 7 3.921 1.495 -0.025 0.841 0.833 0.833 O 0.983 5 residues pruned to eliminate duplicates Z: 7 6.857 1.775 0.167 0.693 1.000 0.500 CB 1.133 6 residues pruned to eliminate duplicates Z: 12 3.707 1.748 0.155 0.370 0.818 0.273 CB 0.778 Z: 10 4.834 1.551 0.263 0.555 0.889 0.667 CB 0.877 9 residues pruned to eliminate duplicates Z: 10 6.548 1.789 0.285 0.665 0.889 0.778 CB 0.917 8 residues pruned to eliminate duplicates Z: 11 13.087 1.888 0.334 0.758 1.000 0.500 CB 1.306 10 residues pruned to eliminate duplicates Z: 6 4.886 1.491 0.250 0.693 1.000 0.800 O 0.982 Z: 6 4.112 1.612 0.073 0.453 0.800 0.600 CB 1.394 Z: 15 6.750 1.702 0.393 0.384 0.857 0.500 CB 1.004 15 residues pruned to eliminate duplicates Z: 6 3.190 1.748 -0.111 0.565 1.000 0.600 CB 0.862 Z: 11 8.413 1.637 0.386 0.729 0.900 0.700 CB 1.059 11 residues pruned to eliminate duplicates Z: 6 3.256 1.474 0.844 0.528 0.800 0.600 CB 0.651 Z: 12 9.642 1.804 0.175 0.543 1.000 0.727 N 1.315 11 residues pruned to eliminate duplicates Z: 7 5.846 1.527 0.368 0.766 0.833 0.833 O 1.083 Z: 16 6.210 1.515 0.439 0.712 0.867 0.533 CB 0.700 16 residues pruned to eliminate duplicates Z: 13 12.207 1.631 0.552 0.872 1.000 0.917 CB 1.015 13 residues pruned to eliminate duplicates Z: 6 3.012 1.746 0.168 0.316 0.600 0.400 CB 1.349 Z: 9 7.427 1.611 0.957 0.494 0.875 0.625 CB 0.958 9 residues pruned to eliminate duplicates Z: 11 12.231 1.708 0.854 0.737 0.900 0.600 CB 1.097 11 residues pruned to eliminate duplicates Z: 9 11.272 1.748 0.643 0.689 1.000 0.750 CB 1.167 10 residues pruned to eliminate duplicates Z: 6 2.199 1.433 0.072 0.496 0.800 0.400 CB 0.804 6 residues pruned to eliminate duplicates Z: 12 2.661 1.420 -0.044 0.343 0.727 0.364 CB 0.965 Z: 9 3.116 1.659 0.252 0.250 0.625 0.250 N 1.131 Z: 7 11.217 1.794 0.651 0.808 1.000 0.833 CB 1.182 8 residues pruned to eliminate duplicates Z: 7 3.889 1.747 -0.235 0.551 1.000 0.667 CB 1.129 7 1.274 1.684 -0.059 0.834 1.000 0.833 CB 0.246 ? 6 1.685 1.470 -0.087 0.711 1.000 0.400 CB 0.464 ? Z: 8 6.926 1.886 0.167 0.660 0.857 0.571 N 1.196 Z: 6 4.732 1.725 0.144 0.569 1.000 0.600 CB 1.004 6 residues pruned to eliminate duplicates Z: 9 6.875 1.753 0.278 0.762 0.875 0.750 CB 0.983 9 residues pruned to eliminate duplicates Z: 8 6.641 1.900 0.309 0.425 0.857 0.571 CB 1.274 8 residues pruned to eliminate duplicates Z: 12 11.212 1.952 0.774 0.519 0.727 0.636 CB 1.318 11 residues pruned to eliminate duplicates Z: 11 11.649 1.808 0.286 0.715 1.000 0.600 CB 1.304 11 residues pruned to eliminate duplicates Z: 7 5.590 1.637 0.256 0.547 1.000 0.500 CB 1.060 4 residues pruned to eliminate duplicates Z: 6 4.048 1.577 0.201 0.437 0.800 0.600 CB 1.276 6 residues pruned to eliminate duplicates Z: 22 9.076 1.645 0.381 0.469 0.952 0.667 CB 0.945 Z: 6 7.180 1.749 0.589 0.848 1.000 1.000 CB 0.857 7 residues pruned to eliminate duplicates Z: 8 2.530 1.594 -0.146 0.340 0.714 0.571 N 1.170 Z: 7 5.036 1.444 0.512 0.741 0.833 0.500 CB 0.910 Z: 10 9.433 1.895 0.451 0.480 0.778 0.667 CB 1.501 12 residues pruned to eliminate duplicates Z: 8 5.036 1.933 0.283 0.384 0.714 0.571 CB 1.215 8 residues pruned to eliminate duplicates Z: 9 12.039 1.810 0.518 0.746 1.000 0.875 CB 1.244 8 residues pruned to eliminate duplicates Z: 9 2.417 1.720 0.199 0.275 0.750 0.375 CB 0.713 Z: 10 9.095 1.806 0.429 0.492 0.889 0.667 CB 1.332 9 residues pruned to eliminate duplicates Z: 10 3.419 1.767 0.440 0.835 1.000 0.889 CB 0.336 Z: 10 7.630 1.778 0.426 0.547 0.778 0.556 CB 1.232 Z: 6 5.073 1.655 0.722 0.768 0.800 0.600 CB 0.785 Z: 8 3.850 1.641 0.277 0.338 0.714 0.571 N 1.160 Z: 6 3.729 1.544 0.838 0.373 0.800 0.400 CB 0.842 Z: 8 3.868 1.420 0.750 0.450 0.714 0.429 CB 0.867 Z: 6 3.223 1.338 0.829 0.692 0.800 0.800 CB 0.617 Z: 11 9.919 1.535 0.502 0.857 1.000 0.900 CB 1.002 16 residues pruned to eliminate duplicates Z: 10 9.058 1.573 0.535 0.803 1.000 0.889 CB 0.960 9 residues pruned to eliminate duplicates 6 -0.470 1.710 0.194 0.512 0.800 0.800 CB-0.127 ? Z: 15 9.839 1.781 0.585 0.563 0.857 0.571 CB 1.022 11 residues pruned to eliminate duplicates Z: 10 4.362 1.382 0.487 0.813 0.889 0.667 CB 0.606 Z: 7 3.185 1.698 0.005 0.533 1.000 0.500 CB 0.738 Z: 8 8.173 1.906 0.767 0.613 0.714 0.714 CB 1.154 8 residues pruned to eliminate duplicates Z: 6 2.625 1.715 0.353 0.241 0.800 0.600 CB 0.854 Z: 7 6.252 2.016 0.347 0.659 0.833 0.500 CB 0.974 7 residues pruned to eliminate duplicates Z: 8 6.387 1.656 0.479 0.453 0.857 0.714 CB 1.206 Z: 15 8.443 1.852 0.352 0.451 0.857 0.429 CB 1.106 15 residues pruned to eliminate duplicates Z: 11 5.185 1.600 0.561 0.312 0.800 0.500 CB 1.011 11 residues pruned to eliminate duplicates Z: 15 9.635 1.641 0.306 0.682 1.000 0.643 CB 1.017 15 residues pruned to eliminate duplicates Z: 7 2.186 1.500 0.395 0.248 0.667 0.500 CB 0.855 Z: 9 10.736 1.744 0.686 0.755 0.875 0.500 CB 1.175 9 residues pruned to eliminate duplicates Z: 28 13.555 1.863 0.565 0.444 0.889 0.519 CB 1.067 30 residues pruned to eliminate duplicates Z: 10 6.291 1.637 0.711 0.542 0.778 0.556 CB 0.924 Z: 12 9.693 1.660 0.346 0.625 1.000 0.545 CB 1.163 12 residues pruned to eliminate duplicates Z: 17 10.981 1.573 0.713 0.863 0.938 0.812 CB 0.797 32 residues pruned to eliminate duplicates Z: 12 8.353 1.774 0.634 0.502 0.818 0.636 CB 1.059 12 residues pruned to eliminate duplicates Z: 7 7.415 1.592 0.325 0.806 1.000 1.000 CB 1.099 6 residues pruned to eliminate duplicates Z: 10 4.062 1.613 0.429 0.342 0.889 0.556 CB 0.785 10 residues pruned to eliminate duplicates Z: 7 10.518 1.994 0.260 0.740 1.000 0.833 CB 1.379 9 residues pruned to eliminate duplicates Z: 7 6.282 1.771 0.220 0.470 0.833 0.667 CB 1.469 7 residues pruned to eliminate duplicates Z: 14 8.103 1.801 0.366 0.442 0.846 0.462 CB 1.147 14 residues pruned to eliminate duplicates Z: 6 6.008 1.952 0.212 0.660 1.000 0.800 CB 0.979 Z: 7 3.731 1.803 0.302 0.279 0.667 0.500 CB 1.249 Z: 7 5.188 1.736 0.296 0.414 0.833 0.500 CB 1.236 7 residues pruned to eliminate duplicates Z: 7 10.957 1.635 0.735 0.823 1.000 0.667 CB 1.192 7 residues pruned to eliminate duplicates Z: 12 5.188 1.780 0.132 0.434 0.727 0.455 CB 1.143 Z: 6 4.114 1.708 0.624 0.383 1.000 0.600 N 0.751 Z: 7 4.496 1.337 0.516 0.728 1.000 0.500 N 0.737 Z: 10 12.579 1.697 0.763 0.905 0.889 0.778 CB 1.123 10 residues pruned to eliminate duplicates 7 1.913 1.654 0.184 0.249 0.667 0.500 CB 0.798 ? Z: 11 12.864 1.869 0.232 0.862 1.000 0.700 CB 1.296 11 residues pruned to eliminate duplicates Z: 13 7.782 1.750 0.447 0.507 1.000 0.917 CB 0.881 Z: 8 8.431 1.828 0.577 0.757 0.857 0.714 CB 1.026 8 residues pruned to eliminate duplicates Z: 7 6.355 1.711 0.371 0.838 1.000 0.833 CB 0.827 6 residues pruned to eliminate duplicates Z: 9 6.567 1.637 0.406 0.825 1.000 0.875 CB 0.762 8 residues pruned to eliminate duplicates Z: 11 4.186 1.581 0.384 0.375 0.700 0.500 CB 0.988 Z: 8 11.170 1.793 0.431 0.810 1.000 0.857 CB 1.256 8 residues pruned to eliminate duplicates Z: 8 7.015 1.772 0.248 0.863 1.000 0.857 CB 0.880 8 residues pruned to eliminate duplicates Z: 7 5.016 1.814 -0.070 0.839 1.000 0.833 CB 0.907 7 residues pruned to eliminate duplicates Z: 6 6.861 1.646 0.490 0.834 0.800 0.800 CB 1.173 5 residues pruned to eliminate duplicates Z: 11 9.504 1.761 0.807 0.900 0.900 0.600 CB 0.749 11 residues pruned to eliminate duplicates Z: 15 6.897 1.704 0.312 0.324 0.786 0.500 N 1.273 25 residues pruned to eliminate duplicates Z: 8 2.322 1.541 0.135 0.210 0.571 0.286 CB 1.236 Z: 12 6.129 1.498 0.206 0.830 0.909 0.727 CB 0.846 12 residues pruned to eliminate duplicates Z: 12 5.340 1.628 0.408 0.416 0.727 0.545 CB 1.054 11 residues pruned to eliminate duplicates Z: 6 4.236 1.805 0.422 0.705 1.000 0.800 CB 0.613 7 1.969 1.463 0.198 0.247 0.833 0.333 CB 0.737 ? Z: 7 5.318 1.789 0.179 0.499 0.833 0.500 N 1.236 Z: 10 3.344 1.687 0.163 0.264 0.778 0.444 CB 0.957 6 1.827 1.679 -0.208 0.297 0.600 0.400 CB 1.285 ? Z: 16 7.921 1.599 0.419 0.510 0.933 0.400 CB 0.956 14 residues pruned to eliminate duplicates Z: 7 3.018 1.490 0.284 0.446 0.667 0.667 CB 1.021 Z: 11 10.001 1.948 0.226 0.581 1.000 0.700 CB 1.224 10 residues pruned to eliminate duplicates Z: 10 3.947 1.411 0.371 0.353 0.778 0.556 CB 1.025 Z: 16 5.051 1.738 0.097 0.355 0.800 0.333 CB 1.000 22 residues pruned to eliminate duplicates Z: 14 10.675 1.793 0.560 0.596 0.923 0.615 CB 1.046 14 residues pruned to eliminate duplicates Z: 16 7.145 1.455 0.188 0.794 0.867 0.600 CB 0.952 12 residues pruned to eliminate duplicates Z: 11 7.117 1.614 0.561 0.493 0.800 0.300 N 1.125 6 residues pruned to eliminate duplicates 6 1.374 1.247 0.542 0.144 0.600 0.600 CB 0.827 ? Z: 10 4.418 1.506 1.133 0.540 0.667 0.222 N 0.662 10 residues pruned to eliminate duplicates 7 1.945 1.337 0.025 0.293 0.667 0.333 N 1.096 ? Z: 9 5.503 1.562 0.589 0.354 0.750 0.500 O 1.224 9 residues pruned to eliminate duplicates Z: 14 12.686 2.048 0.674 0.498 0.692 0.692 CB 1.485 15 residues pruned to eliminate duplicates Z: 14 11.647 1.644 0.505 0.786 1.000 0.769 CB 1.015 10 residues pruned to eliminate duplicates Z: 8 7.989 2.024 -0.022 0.749 0.857 0.714 CB 1.424 8 residues pruned to eliminate duplicates Z: 11 4.694 1.410 0.454 0.367 0.900 0.500 CB 0.928 Z: 6 2.859 1.425 0.691 0.301 0.600 0.400 CB 1.104 Z: 21 10.480 1.631 0.459 0.402 1.000 0.650 CB 1.091 10 residues pruned to eliminate duplicates Z: 7 7.977 1.639 0.206 0.804 1.000 0.667 CB 1.264 7 residues pruned to eliminate duplicates Z: 13 10.456 1.695 0.601 0.495 0.833 0.667 CB 1.341 13 residues pruned to eliminate duplicates Z: 9 3.317 1.514 0.434 0.211 0.625 0.125 CB 1.214 Z: 6 5.614 1.584 0.488 0.569 0.800 0.200 CB 1.245 Z: 10 3.759 1.328 0.387 0.278 0.889 0.444 CB 0.984 Z: 9 13.011 1.689 0.760 0.829 1.000 1.000 CB 1.164 Z: 10 2.722 1.459 0.169 0.358 0.556 0.333 CB 1.116 Z: 17 12.648 1.801 0.429 0.530 0.938 0.688 CB 1.273 17 residues pruned to eliminate duplicates Z: 10 3.234 1.576 0.298 0.234 0.667 0.444 N 1.078 Z: 10 5.740 1.583 0.453 0.613 0.667 0.333 CB 1.121 10 residues pruned to eliminate duplicates Z: 12 6.339 1.526 0.398 0.790 0.909 0.727 CB 0.764 12 residues pruned to eliminate duplicates Z: 7 3.435 1.412 -0.134 0.472 1.000 0.500 CB 1.180 Z: 7 2.624 1.531 0.184 0.601 0.667 0.500 CB 0.806 7 residues pruned to eliminate duplicates Z: 6 3.920 1.657 0.294 0.471 0.800 0.800 CB 1.052 Z: 7 5.661 1.542 0.380 0.602 1.000 0.667 CB 0.985 Z: 16 9.023 1.744 0.330 0.568 0.933 0.600 CB 1.008 16 residues pruned to eliminate duplicates Z: 6 3.012 1.224 0.456 0.409 1.000 0.200 N 0.831 6 1.263 1.375 0.304 0.294 0.400 0.400 CB 0.992 ? Z: 10 5.761 1.722 0.055 0.594 0.889 0.444 CB 1.088 10 residues pruned to eliminate duplicates Z: 8 6.931 1.646 0.265 0.830 0.857 0.714 CB 1.104 9 residues pruned to eliminate duplicates Z: 11 11.596 1.854 0.400 0.627 0.900 0.900 CB 1.393 12 residues pruned to eliminate duplicates 6 1.585 1.428 0.597 0.265 0.800 0.600 CB 0.508 ? Z: 7 9.376 1.790 0.655 0.645 0.833 0.667 CB 1.354 Z: 6 2.358 1.430 -0.023 0.527 0.800 0.400 CB 0.920 Z: 9 3.264 1.348 0.271 0.333 0.750 0.500 CB 1.077 Z: 7 3.307 1.308 0.344 0.372 0.833 0.333 N 1.057 Z: 7 2.851 1.435 0.359 0.328 0.833 0.500 CB 0.865 Z: 8 2.909 1.488 0.378 0.504 0.571 0.429 N 0.935 7 residues pruned to eliminate duplicates Z: 7 2.921 1.283 0.920 0.379 0.667 0.667 N 0.827 6 0.715 1.641 -0.145 0.276 0.400 0.400 CB 0.733 ? Z: 13 4.240 1.365 0.312 0.314 0.917 0.500 CB 0.916 Z: 9 11.253 1.523 0.507 0.841 1.000 0.375 N 1.292 Z: 8 9.553 1.889 0.180 0.576 1.000 0.571 N 1.505 8 residues pruned to eliminate duplicates Z: 25 9.278 1.896 0.372 0.429 0.792 0.542 CB 0.990 25 residues pruned to eliminate duplicates Z: 15 7.827 1.549 0.325 0.399 0.929 0.429 CB 1.222 12 residues pruned to eliminate duplicates Z: 6 3.958 1.649 0.283 0.225 1.000 0.800 N 1.154 6 residues pruned to eliminate duplicates Z: 6 3.358 1.522 0.746 0.269 1.000 0.800 CB 0.735 Z: 13 9.566 1.724 0.617 0.599 0.917 0.667 CB 0.984 13 residues pruned to eliminate duplicates Z: 11 9.115 1.677 0.728 0.731 0.700 0.500 CB 1.155 11 residues pruned to eliminate duplicates Z: 11 8.983 1.690 0.556 0.759 0.900 0.400 CB 0.954 11 residues pruned to eliminate duplicates Z: 6 3.470 1.622 0.162 0.860 1.000 1.000 CB 0.605 Z: 13 5.302 1.402 0.429 0.290 0.917 0.417 CB 1.054 Z: 7 2.321 1.231 0.386 0.389 0.667 0.667 CB 0.937 Z: 12 12.172 1.833 0.238 0.650 1.000 0.455 CB 1.406 11 residues pruned to eliminate duplicates Z: 21 11.646 1.769 0.521 0.542 0.850 0.600 CB 1.093 12 residues pruned to eliminate duplicates Z: 8 5.949 1.697 0.670 0.270 1.000 0.143 CB 1.030 Z: 6 2.181 1.472 0.213 0.241 0.600 0.200 CB 1.228 Z: 7 3.057 1.566 0.248 0.852 1.000 0.167 CB 0.472 7 residues pruned to eliminate duplicates Z: 8 2.137 1.143 0.540 0.364 0.857 0.714 CB 0.620 Z: 12 5.651 1.729 0.083 0.533 0.818 0.636 CB 1.076 12 residues pruned to eliminate duplicates Z: 7 5.324 1.794 0.499 0.828 1.000 0.667 CB 0.609 10 residues pruned to eliminate duplicates Z: 7 2.730 1.532 0.431 0.223 0.833 0.500 CB 0.844 Z: 7 8.269 1.878 0.324 0.757 1.000 0.833 CB 1.080 6 residues pruned to eliminate duplicates Z: 7 2.956 1.323 -0.019 0.488 1.000 0.833 CB 0.941 Z: 17 8.198 1.699 0.232 0.460 0.812 0.500 CB 1.256 17 residues pruned to eliminate duplicates Z: 7 3.215 1.407 0.026 0.497 0.833 0.333 CB 1.094 Z: 14 9.264 1.681 0.256 0.515 0.923 0.615 CB 1.300 14 residues pruned to eliminate duplicates Z: 9 7.573 1.647 0.532 0.738 0.875 0.750 CB 0.980 Z: 6 2.539 1.101 0.869 0.467 0.800 0.200 N 0.713 8 1.635 1.071 0.373 0.347 0.857 0.429 N 0.579 ? Z: 24 17.188 1.665 0.739 0.856 0.957 0.652 CB 0.954 22 residues pruned to eliminate duplicates Z: 12 4.188 1.501 0.313 0.410 0.727 0.545 CB 0.968 Z: 11 4.117 1.423 0.398 0.279 0.900 0.200 CB 0.933 11 residues pruned to eliminate duplicates Z: 9 6.363 1.665 0.643 0.499 0.750 0.625 CB 1.098 9 residues pruned to eliminate duplicates Z: 9 5.082 1.501 0.489 0.821 0.875 0.750 CB 0.695 9 residues pruned to eliminate duplicates Z: 8 5.984 1.719 0.045 0.756 1.000 1.000 CB 1.002 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 3.932 1.372 0.664 0.274 1.000 0.500 CB 0.908 Z: 6 5.201 1.651 0.401 0.610 1.000 0.400 CB 0.906 6 residues pruned to eliminate duplicates Z: 12 10.051 1.848 0.504 0.569 0.909 0.545 CB 1.122 12 residues pruned to eliminate duplicates Z: 8 10.072 1.993 0.469 0.537 0.714 0.714 CB 1.756 8 residues pruned to eliminate duplicates Z: 13 9.164 1.863 0.420 0.423 0.750 0.667 CB 1.445 13 residues pruned to eliminate duplicates Z: 8 10.289 1.907 0.699 0.499 0.714 0.714 O 1.681 8 residues pruned to eliminate duplicates Z: 7 11.878 1.897 0.748 0.653 0.833 0.833 O 1.522 7 residues pruned to eliminate duplicates Z: 8 10.756 1.919 0.663 0.558 0.714 0.571 O 1.685 8 residues pruned to eliminate duplicates Z: 6 6.544 1.560 0.843 0.592 0.800 0.800 CB 1.166 Z: 6 2.900 1.601 0.384 0.320 0.800 0.400 CB 0.892 Z: 6 3.977 1.613 0.420 0.332 1.000 0.600 CB 0.934 Z: 10 14.417 1.837 0.482 0.715 1.000 0.667 CB 1.454 8 residues pruned to eliminate duplicates Z: 8 7.486 1.909 0.222 0.608 0.857 0.571 CB 1.276 8 residues pruned to eliminate duplicates Z: 13 6.042 1.671 0.211 0.363 0.750 0.333 CB 1.331 13 residues pruned to eliminate duplicates Z: 11 5.761 1.776 0.217 0.430 0.800 0.500 CB 1.133 11 residues pruned to eliminate duplicates Z: 8 8.481 2.016 0.339 0.684 0.857 0.714 CB 1.170 8 residues pruned to eliminate duplicates Z: 7 14.409 2.126 0.486 0.641 1.000 0.667 CB 1.632 7 residues pruned to eliminate duplicates Z: 7 2.612 1.430 0.336 0.458 0.833 0.333 CB 0.700 Z: 6 9.476 1.573 0.467 0.831 1.000 0.800 CB 1.380 7 residues pruned to eliminate duplicates Z: 7 5.262 1.583 0.280 0.728 0.833 0.833 CB 1.036 6 residues pruned to eliminate duplicates Z: 7 9.323 1.559 0.674 0.836 1.000 0.667 CB 1.091 7 residues pruned to eliminate duplicates Z: 6 11.030 1.564 0.645 0.831 1.000 0.800 CB 1.440 7 residues pruned to eliminate duplicates Z: 7 9.605 1.553 0.676 0.864 1.000 0.667 CB 1.104 7 residues pruned to eliminate duplicates Z: 15 6.645 1.513 0.402 0.294 0.857 0.357 CB 1.230 15 residues pruned to eliminate duplicates Z: 7 4.132 1.506 0.516 0.299 0.833 0.500 CB 1.111 7 residues pruned to eliminate duplicates Z: 13 7.995 1.685 0.322 0.475 0.833 0.417 CB 1.275 13 residues pruned to eliminate duplicates Z: 13 8.418 1.625 0.362 0.487 0.917 0.500 CB 1.214 14 residues pruned to eliminate duplicates Z: 6 3.473 1.254 0.932 0.290 0.800 0.600 N 1.014 Z: 13 16.726 1.735 0.625 0.825 1.000 0.750 CB 1.293 13 residues pruned to eliminate duplicates Z: 21 11.161 1.663 0.420 0.589 0.950 0.700 CB 1.022 23 residues pruned to eliminate duplicates Z: 13 12.073 1.584 0.502 0.870 0.917 0.833 CB 1.167 13 residues pruned to eliminate duplicates Z: 15 9.563 1.805 0.225 0.559 0.929 0.643 CB 1.176 15 residues pruned to eliminate duplicates Z: 21 13.356 1.694 0.468 0.536 1.000 0.450 CB 1.159 20 residues pruned to eliminate duplicates Z: 12 12.275 1.612 0.346 0.838 1.000 0.727 N 1.275 12 residues pruned to eliminate duplicates Z: 17 11.783 1.764 0.453 0.586 0.938 0.750 CB 1.129 17 residues pruned to eliminate duplicates Z: 20 12.336 1.769 0.550 0.571 0.895 0.737 CB 1.077 20 residues pruned to eliminate duplicates Z: 14 14.581 1.618 0.793 0.769 0.923 0.692 CB 1.190 14 residues pruned to eliminate duplicates Z: 22 13.763 1.702 0.487 0.629 0.952 0.762 CB 1.103 24 residues pruned to eliminate duplicates Z: 11 15.218 1.760 0.647 0.775 0.900 0.500 N 1.446 11 residues pruned to eliminate duplicates Z: 12 13.409 1.740 0.698 0.759 0.818 0.545 CB 1.328 12 residues pruned to eliminate duplicates Z: 19 15.329 1.781 0.419 0.698 1.000 0.667 CB 1.193 19 residues pruned to eliminate duplicates Z: 9 9.590 1.547 0.818 0.631 0.875 0.750 CB 1.218 9 residues pruned to eliminate duplicates Z: 9 8.316 1.458 0.729 0.727 1.000 0.625 CB 0.951 8 residues pruned to eliminate duplicates Z: 8 6.623 1.448 0.499 0.728 0.857 0.714 CB 1.096 8 residues pruned to eliminate duplicates Z: 8 5.215 1.598 0.119 0.641 0.857 0.571 CB 1.127 8 residues pruned to eliminate duplicates Z: 9 10.991 1.614 0.468 0.691 1.000 0.500 CB 1.378 9 residues pruned to eliminate duplicates Z: 10 7.025 1.612 0.311 0.576 0.778 0.556 CB 1.324 10 residues pruned to eliminate duplicates Z: 12 9.083 1.580 0.339 0.561 0.909 0.545 CB 1.342 12 residues pruned to eliminate duplicates Z: 10 6.565 1.667 0.205 0.609 0.889 0.667 CB 1.105 10 residues pruned to eliminate duplicates Z: 11 5.301 1.595 0.254 0.514 0.700 0.500 CB 1.182 11 residues pruned to eliminate duplicates Z: 7 3.675 1.507 0.398 0.563 0.667 0.333 CB 1.005 Z: 9 5.411 1.538 0.285 0.590 0.750 0.375 CB 1.185 6 residues pruned to eliminate duplicates Z: 10 10.568 1.700 0.178 0.808 1.000 0.667 CB 1.345 16 residues pruned to eliminate duplicates Z: 13 11.323 1.567 0.543 0.842 0.917 0.667 CB 1.099 13 residues pruned to eliminate duplicates Z: 12 8.645 1.724 0.159 0.496 1.000 0.455 CB 1.309 12 residues pruned to eliminate duplicates Z: 8 6.832 1.831 0.521 0.568 0.714 0.143 CB 1.216 8 residues pruned to eliminate duplicates Z: 11 9.691 1.732 0.318 0.636 0.900 0.700 CB 1.313 11 residues pruned to eliminate duplicates Z: 9 7.169 1.697 0.279 0.560 0.875 0.500 CB 1.259 9 residues pruned to eliminate duplicates Z: 11 6.971 1.676 0.543 0.503 0.700 0.400 CB 1.215 11 residues pruned to eliminate duplicates Z: 18 8.156 1.729 0.361 0.395 0.882 0.412 CB 1.064 18 residues pruned to eliminate duplicates Z: 12 9.039 1.617 0.591 0.497 0.818 0.364 CB 1.299 12 residues pruned to eliminate duplicates Z: 22 12.975 1.789 0.428 0.573 0.857 0.476 CB 1.205 29 residues pruned to eliminate duplicates Z: 12 11.046 1.690 0.665 0.742 0.909 0.545 CB 1.048 12 residues pruned to eliminate duplicates Z: 15 10.976 1.707 0.580 0.575 0.857 0.429 CB 1.181 15 residues pruned to eliminate duplicates Z: 17 4.844 1.688 0.463 0.156 0.688 0.438 CB 1.088 17 residues pruned to eliminate duplicates Z: 24 12.125 1.739 0.405 0.518 0.826 0.435 CB 1.230 24 residues pruned to eliminate duplicates Z: 6 4.130 1.639 0.020 0.335 1.000 0.400 CA 1.323 6 residues pruned to eliminate duplicates Z: 10 6.629 1.737 0.293 0.421 0.889 0.556 N 1.202 8 residues pruned to eliminate duplicates Z: 6 3.327 1.555 0.500 0.211 0.800 0.600 O 1.122 6 residues pruned to eliminate duplicates Z: 14 8.824 1.835 0.399 0.611 0.769 0.615 CB 1.116 14 residues pruned to eliminate duplicates Z: 13 11.194 1.893 0.442 0.606 0.833 0.750 CB 1.285 13 residues pruned to eliminate duplicates Z: 9 7.884 1.838 0.241 0.583 1.000 0.375 CB 1.128 9 residues pruned to eliminate duplicates Z: 15 8.616 1.755 0.347 0.425 0.857 0.357 CB 1.228 15 residues pruned to eliminate duplicates Z: 15 7.995 1.848 0.207 0.550 0.786 0.357 CB 1.162 15 residues pruned to eliminate duplicates Z: 23 10.429 1.759 0.450 0.564 0.773 0.591 CB 1.061 23 residues pruned to eliminate duplicates Z: 21 14.522 1.840 0.583 0.586 0.850 0.650 CB 1.208 22 residues pruned to eliminate duplicates Z: 8 7.387 1.919 0.311 0.728 0.857 0.429 CB 1.054 8 residues pruned to eliminate duplicates Z: 14 9.257 1.903 0.451 0.536 0.769 0.308 CB 1.167 14 residues pruned to eliminate duplicates Z: 27 12.007 1.759 0.484 0.470 0.808 0.462 CB 1.151 27 residues pruned to eliminate duplicates Z: 14 10.967 1.800 0.882 0.614 0.846 0.462 CB 0.952 14 residues pruned to eliminate duplicates Z: 31 14.817 1.723 0.622 0.583 0.833 0.633 CB 1.072 31 residues pruned to eliminate duplicates Z: 11 11.380 1.825 0.630 0.687 0.900 0.400 CB 1.132 11 residues pruned to eliminate duplicates Z: 29 16.008 1.760 0.563 0.663 0.893 0.607 CB 1.059 29 residues pruned to eliminate duplicates Z: 8 5.633 1.774 0.959 0.695 0.571 0.286 CB 0.897 8 residues pruned to eliminate duplicates Z: 27 17.687 1.815 0.670 0.654 0.885 0.654 CB 1.120 27 residues pruned to eliminate duplicates Z: 17 7.875 1.799 0.565 0.492 0.688 0.375 CB 1.025 17 residues pruned to eliminate duplicates Z: 7 4.932 1.575 0.409 0.555 0.833 0.667 CB 1.032 7 residues pruned to eliminate duplicates Z: 10 4.074 1.453 0.887 0.369 0.556 0.333 CB 1.026 10 residues pruned to eliminate duplicates Z: 12 6.325 1.492 1.249 0.499 0.636 0.182 N 0.894 12 residues pruned to eliminate duplicates Z: 10 7.716 1.963 0.151 0.592 0.778 0.556 CB 1.340 10 residues pruned to eliminate duplicates Z: 15 11.439 1.788 0.451 0.497 0.857 0.571 CB 1.379 10 residues pruned to eliminate duplicates Z: 6 3.250 1.533 0.451 0.372 1.000 0.600 CB 0.750 6 residues pruned to eliminate duplicates Z: 8 14.221 2.144 0.412 0.831 0.857 0.857 CB 1.556 11 residues pruned to eliminate duplicates Z: 14 8.388 1.446 0.445 0.742 0.769 0.615 CB 1.165 10 residues pruned to eliminate duplicates Z: 12 8.767 1.514 0.403 0.821 0.818 0.364 CB 1.152 10 residues pruned to eliminate duplicates Z: 10 9.600 1.519 0.413 0.834 0.889 0.667 CB 1.257 10 residues pruned to eliminate duplicates Z: 12 6.399 1.520 0.491 0.538 0.818 0.455 CB 1.003 20 residues pruned to eliminate duplicates Z: 15 9.663 1.411 0.634 0.737 0.857 0.500 CB 1.056 10 residues pruned to eliminate duplicates Z: 6 3.014 1.345 0.477 0.757 0.800 0.400 N 0.675 6 residues pruned to eliminate duplicates Z: 11 6.184 1.465 0.788 0.595 0.700 0.500 CB 0.974 11 residues pruned to eliminate duplicates Z: 12 4.627 1.399 0.905 0.433 0.636 0.364 N 0.881 12 residues pruned to eliminate duplicates Z: 9 7.751 1.525 0.738 0.766 0.875 0.625 CB 0.933 9 residues pruned to eliminate duplicates Z: 17 7.880 1.823 0.487 0.456 0.750 0.438 CB 1.014 17 residues pruned to eliminate duplicates Z: 15 10.904 1.738 0.687 0.596 0.786 0.429 CB 1.154 15 residues pruned to eliminate duplicates Z: 15 10.001 1.748 0.650 0.532 0.714 0.357 CB 1.257 15 residues pruned to eliminate duplicates Z: 11 9.008 1.901 0.391 0.629 0.900 0.600 CB 1.060 11 residues pruned to eliminate duplicates Z: 19 12.205 1.861 0.675 0.655 0.833 0.722 CB 0.959 19 residues pruned to eliminate duplicates Z: 6 4.995 1.541 0.591 0.441 1.000 0.600 CA 0.968 7 residues pruned to eliminate duplicates Z: 6 2.800 1.710 0.783 0.317 0.800 0.600 CB 0.629 6 residues pruned to eliminate duplicates Z: 18 8.743 1.749 0.363 0.491 0.882 0.471 CB 1.017 18 residues pruned to eliminate duplicates Z: 8 10.522 1.989 0.383 0.705 1.000 0.714 CB 1.201 8 residues pruned to eliminate duplicates Z: 16 10.438 1.826 0.426 0.445 0.933 0.400 CB 1.173 16 residues pruned to eliminate duplicates Z: 9 8.820 1.893 0.468 0.646 0.875 0.625 CB 1.119 9 residues pruned to eliminate duplicates Z: 16 6.864 1.773 0.318 0.510 0.733 0.467 CB 1.024 16 residues pruned to eliminate duplicates Z: 8 9.609 2.092 0.389 0.751 1.000 0.571 CB 0.999 8 residues pruned to eliminate duplicates Z: 8 4.309 1.698 0.169 0.321 0.857 0.286 CB 1.166 8 residues pruned to eliminate duplicates Z: 6 2.894 1.680 0.390 0.292 0.600 0.200 N 1.167 6 residues pruned to eliminate duplicates Z: 7 6.584 1.743 0.328 0.554 0.833 0.333 CA 1.322 Z: 9 5.095 1.582 0.553 0.792 0.875 0.500 CB 0.649 16 residues pruned to eliminate duplicates Z: 8 7.938 1.825 0.451 0.645 0.857 0.714 CB 1.154 8 residues pruned to eliminate duplicates Z: 8 8.692 1.856 0.416 0.673 1.000 0.714 CB 1.066 9 residues pruned to eliminate duplicates Z: 8 8.796 1.767 0.356 0.813 1.000 0.714 CB 1.056 8 residues pruned to eliminate duplicates Z: 12 11.185 1.631 0.643 0.788 0.909 0.545 CB 1.074 10 residues pruned to eliminate duplicates Z: 11 9.755 1.682 0.435 0.747 0.900 0.600 CB 1.139 11 residues pruned to eliminate duplicates Z: 11 8.656 1.706 0.589 0.730 0.900 0.400 CB 0.912 11 residues pruned to eliminate duplicates Z: 13 10.412 1.680 0.729 0.585 1.000 0.583 CB 0.954 13 residues pruned to eliminate duplicates Z: 6 2.374 1.466 0.180 0.144 0.800 0.200 CB 1.191 Z: 10 10.167 1.602 0.546 0.775 1.000 0.667 CB 1.073 10 residues pruned to eliminate duplicates Z: 19 5.240 1.415 0.431 0.363 0.778 0.333 CB 0.909 14 residues pruned to eliminate duplicates Z: 13 10.564 1.553 0.484 0.830 0.917 0.583 CB 1.086 13 residues pruned to eliminate duplicates Z: 9 4.307 1.525 0.265 0.522 0.875 0.750 CB 0.883 9 residues pruned to eliminate duplicates Z: 8 5.099 1.598 0.550 0.574 0.857 0.429 CB 0.846 8 residues pruned to eliminate duplicates Z: 6 8.053 1.723 0.562 0.794 1.000 0.600 CB 1.034 7 residues pruned to eliminate duplicates Z: 8 9.184 1.686 0.745 0.810 1.000 0.571 CB 0.901 7 residues pruned to eliminate duplicates Z: 8 6.379 1.492 0.796 0.606 1.000 0.429 CB 0.814 8 residues pruned to eliminate duplicates Z: 26 13.972 1.692 0.527 0.452 0.880 0.360 CB 1.291 29 residues pruned to eliminate duplicates Z: 9 5.547 1.415 0.746 0.368 0.875 0.500 CB 1.045 9 residues pruned to eliminate duplicates Z: 18 16.213 1.728 0.564 0.555 1.000 0.529 CB 1.379 18 residues pruned to eliminate duplicates Z: 14 19.985 1.823 0.838 0.721 0.923 0.692 CB 1.468 14 residues pruned to eliminate duplicates Z: 18 19.607 1.792 0.686 0.602 1.000 0.882 CB 1.429 18 residues pruned to eliminate duplicates Z: 16 18.519 1.775 0.707 0.636 1.000 0.800 CB 1.390 16 residues pruned to eliminate duplicates Z: 7 2.829 1.416 0.125 0.220 0.833 0.500 N 1.208 7 residues pruned to eliminate duplicates Z: 16 14.012 1.789 0.573 0.593 0.867 0.733 CB 1.358 16 residues pruned to eliminate duplicates Z: 9 6.728 1.669 0.557 0.522 0.750 0.625 N 1.194 9 residues pruned to eliminate duplicates Z: 9 3.523 1.457 0.349 0.362 0.750 0.375 CB 0.981 9 residues pruned to eliminate duplicates Z: 9 2.874 1.453 0.407 0.307 0.625 0.500 N 0.986 Z: 7 2.303 1.477 0.486 0.083 0.833 0.500 CB 0.881 7 residues pruned to eliminate duplicates Z: 7 9.398 1.798 0.374 0.853 1.000 0.833 CB 1.148 7 residues pruned to eliminate duplicates Z: 9 4.671 1.802 0.148 0.828 0.875 0.750 CB 0.687 9 residues pruned to eliminate duplicates Z: 6 4.243 1.851 0.061 0.878 1.000 1.000 CB 0.701 6 residues pruned to eliminate duplicates Z: 9 5.293 1.511 0.414 0.784 0.875 0.250 CB 0.779 8 residues pruned to eliminate duplicates Z: 9 8.858 1.704 0.744 0.827 0.875 0.625 CB 0.907 11 residues pruned to eliminate duplicates Z: 6 6.373 1.473 0.973 0.840 1.000 1.000 N 0.732 6 residues pruned to eliminate duplicates Z: 6 2.616 1.656 0.566 0.309 0.600 0.200 N 0.930 6 residues pruned to eliminate duplicates Z: 28 8.149 1.763 0.527 0.312 0.741 0.407 CB 0.969 18 residues pruned to eliminate duplicates Z: 7 7.786 1.692 0.538 0.612 0.833 0.500 O 1.317 7 residues pruned to eliminate duplicates Z: 9 7.450 1.533 0.662 0.555 0.875 0.625 O 1.120 7 residues pruned to eliminate duplicates Z: 7 6.207 1.697 0.314 0.876 1.000 1.000 CB 0.826 7 residues pruned to eliminate duplicates Z: 7 2.736 1.540 0.374 0.428 0.833 0.667 CB 0.682 7 residues pruned to eliminate duplicates Z: 15 6.016 1.671 0.343 0.538 0.786 0.500 CB 0.879 11 residues pruned to eliminate duplicates Z: 9 6.372 1.628 0.692 0.824 1.000 0.750 CB 0.618 9 residues pruned to eliminate duplicates Z: 18 5.555 1.615 0.700 0.444 0.647 0.353 CB 0.803 20 residues pruned to eliminate duplicates Z: 8 7.639 1.721 0.655 0.800 1.000 0.571 CB 0.779 8 residues pruned to eliminate duplicates Z: 8 9.053 1.920 0.292 0.601 0.857 0.286 CB 1.461 8 residues pruned to eliminate duplicates Z: 17 18.641 1.798 0.644 0.781 0.938 0.750 CB 1.313 15 residues pruned to eliminate duplicates Z: 14 14.641 1.744 0.660 0.770 0.846 0.615 CB 1.305 14 residues pruned to eliminate duplicates Z: 18 12.013 1.691 0.498 0.522 0.941 0.412 N 1.195 22 residues pruned to eliminate duplicates Z: 14 16.780 1.842 0.553 0.807 1.000 0.846 CB 1.245 14 residues pruned to eliminate duplicates Z: 16 17.032 1.851 0.598 0.673 0.933 0.800 CB 1.359 16 residues pruned to eliminate duplicates Z: 14 14.017 1.875 0.447 0.640 0.846 0.615 CB 1.485 14 residues pruned to eliminate duplicates Z: 14 16.011 1.857 0.478 0.679 0.923 0.538 CB 1.487 14 residues pruned to eliminate duplicates Z: 16 18.141 1.870 0.405 0.771 1.000 0.533 CB 1.403 16 residues pruned to eliminate duplicates Z: 24 15.369 1.762 0.530 0.630 0.913 0.522 CB 1.152 24 residues pruned to eliminate duplicates Z: 17 10.564 1.687 0.488 0.489 0.812 0.312 CB 1.310 17 residues pruned to eliminate duplicates Z: 16 16.762 1.838 0.559 0.699 0.933 0.533 CB 1.350 16 residues pruned to eliminate duplicates Z: 18 18.001 1.782 0.589 0.753 1.000 0.529 CB 1.230 18 residues pruned to eliminate duplicates Z: 19 20.084 1.791 0.629 0.739 1.000 0.611 N 1.309 19 residues pruned to eliminate duplicates Z: 19 19.829 1.792 0.488 0.859 1.000 0.778 CB 1.290 17 residues pruned to eliminate duplicates Z: 19 21.012 1.762 0.614 0.848 1.000 0.667 CB 1.291 19 residues pruned to eliminate duplicates Z: 19 20.828 1.779 0.533 0.847 1.000 0.722 CB 1.336 19 residues pruned to eliminate duplicates Z: 19 19.960 1.743 0.552 0.848 1.000 0.444 CB 1.291 19 residues pruned to eliminate duplicates Z: 17 17.576 1.804 0.718 0.637 0.875 0.438 CB 1.426 17 residues pruned to eliminate duplicates Z: 7 5.536 1.753 0.591 0.111 0.833 0.500 CA 1.593 6 residues pruned to eliminate duplicates Z: 14 10.449 1.648 0.670 0.756 0.846 0.769 CB 0.991 14 residues pruned to eliminate duplicates Z: 18 8.566 1.489 0.360 0.809 0.882 0.588 CB 0.888 19 residues pruned to eliminate duplicates Z: 8 4.200 1.595 0.201 0.679 0.857 0.571 CB 0.820 7 residues pruned to eliminate duplicates Z: 14 11.140 1.720 0.483 0.831 0.923 0.846 CB 0.986 14 residues pruned to eliminate duplicates Z: 8 11.057 1.774 0.821 0.663 1.000 0.714 CB 1.112 8 residues pruned to eliminate duplicates Z: 12 9.463 1.776 0.570 0.531 0.909 0.455 CB 1.092 12 residues pruned to eliminate duplicates Z: 8 8.561 1.816 0.535 0.822 0.857 0.857 CB 1.025 8 residues pruned to eliminate duplicates Z: 7 11.619 1.903 0.617 0.861 1.000 1.000 CB 1.133 7 residues pruned to eliminate duplicates Z: 8 11.257 1.905 0.454 0.861 1.000 1.000 CB 1.128 8 residues pruned to eliminate duplicates Z: 12 13.088 1.780 0.514 0.797 0.909 0.727 CB 1.242 12 residues pruned to eliminate duplicates Z: 12 9.672 1.596 0.793 0.718 0.909 0.364 CB 0.921 10 residues pruned to eliminate duplicates Z: 15 10.053 1.629 0.550 0.754 0.929 0.500 CB 0.914 15 residues pruned to eliminate duplicates Z: 11 11.780 1.682 0.731 0.829 0.900 0.800 CB 1.070 11 residues pruned to eliminate duplicates Z: 22 9.183 1.902 0.565 0.244 0.714 0.238 CB 1.267 14 residues pruned to eliminate duplicates Z: 7 6.614 1.612 0.827 0.190 1.000 0.500 N 1.328 7 residues pruned to eliminate duplicates Z: 19 8.208 1.923 0.460 0.214 0.778 0.278 CB 1.240 19 residues pruned to eliminate duplicates Z: 9 7.103 1.903 0.359 0.330 0.875 0.250 N 1.338 16 residues pruned to eliminate duplicates Z: 7 4.555 1.879 0.594 0.494 0.667 0.500 CB 0.937 Z: 6 4.213 2.014 0.319 0.545 0.600 0.200 CB 1.131 6 residues pruned to eliminate duplicates Z: 8 3.379 1.978 0.356 0.320 0.714 0.429 CB 0.812 7 residues pruned to eliminate duplicates Z: 8 3.829 1.536 0.814 0.371 0.857 0.429 CB 0.696 6 residues pruned to eliminate duplicates Z: 6 5.264 1.622 0.424 0.359 1.000 0.400 CB 1.186 7 residues pruned to eliminate duplicates Z: 11 10.461 1.520 0.475 0.845 1.000 0.300 CB 1.097 10 residues pruned to eliminate duplicates Z: 9 13.472 1.595 0.920 0.797 1.000 0.625 CB 1.199 9 residues pruned to eliminate duplicates Z: 10 10.486 1.588 0.683 0.837 0.889 0.222 CB 1.100 10 residues pruned to eliminate duplicates Z: 8 5.555 1.637 0.509 0.530 0.857 0.429 CB 0.963 8 residues pruned to eliminate duplicates Z: 12 7.339 1.566 0.507 0.605 0.727 0.182 O 1.167 12 residues pruned to eliminate duplicates Z: 9 5.529 1.659 0.399 0.664 0.625 0.125 CB 1.158 9 residues pruned to eliminate duplicates Z: 17 9.712 1.504 0.425 0.581 1.000 0.438 CB 1.048 10 residues pruned to eliminate duplicates Z: 8 6.468 1.632 0.463 0.639 0.857 0.714 CB 1.049 7 residues pruned to eliminate duplicates Z: 10 7.644 1.628 0.548 0.864 0.778 0.667 CB 0.953 10 residues pruned to eliminate duplicates Z: 8 7.093 1.690 0.363 0.551 1.000 0.714 CB 1.107 8 residues pruned to eliminate duplicates Z: 10 5.434 1.647 0.482 0.374 0.778 0.222 CB 1.092 10 residues pruned to eliminate duplicates Z: 10 5.896 1.668 0.320 0.484 0.889 0.444 CB 1.020 10 residues pruned to eliminate duplicates Z: 14 8.875 1.828 0.268 0.575 0.923 0.615 CB 1.070 19 residues pruned to eliminate duplicates Z: 9 7.001 1.702 0.141 0.795 1.000 0.625 CB 0.984 9 residues pruned to eliminate duplicates Z: 8 6.515 1.710 0.065 0.886 1.000 0.857 CB 0.976 8 residues pruned to eliminate duplicates Z: 20 10.103 1.712 0.412 0.532 0.895 0.474 CB 1.038 20 residues pruned to eliminate duplicates Z: 19 11.873 1.764 0.407 0.488 0.889 0.667 N 1.284 16 residues pruned to eliminate duplicates Z: 6 5.870 1.703 1.211 0.247 0.800 0.200 N 1.167 6 residues pruned to eliminate duplicates Z: 17 15.596 1.997 0.688 0.542 0.750 0.625 CB 1.481 17 residues pruned to eliminate duplicates Z: 9 7.692 1.895 0.518 0.417 0.750 0.250 CB 1.375 9 residues pruned to eliminate duplicates Z: 8 6.834 1.918 0.744 0.565 0.714 0.143 CB 1.015 8 residues pruned to eliminate duplicates Z: 8 7.555 1.952 0.606 0.423 0.714 0.143 CB 1.382 8 residues pruned to eliminate duplicates Z: 16 10.462 1.876 0.743 0.397 0.667 0.467 CB 1.383 16 residues pruned to eliminate duplicates Z: 11 9.471 1.778 0.479 0.557 0.800 0.600 CB 1.347 11 residues pruned to eliminate duplicates Z: 11 8.956 1.791 0.493 0.526 0.800 0.700 CB 1.290 11 residues pruned to eliminate duplicates Z: 10 11.677 1.878 0.548 0.627 0.889 0.889 CB 1.337 10 residues pruned to eliminate duplicates Z: 20 11.468 1.800 0.682 0.427 0.737 0.474 CB 1.272 20 residues pruned to eliminate duplicates Z: 16 9.804 1.886 0.831 0.412 0.600 0.533 N 1.340 16 residues pruned to eliminate duplicates Z: 12 11.490 1.840 0.874 0.530 0.727 0.636 CB 1.342 12 residues pruned to eliminate duplicates Z: 20 13.202 1.850 0.681 0.445 0.789 0.579 CB 1.305 20 residues pruned to eliminate duplicates Z: 11 12.666 1.891 0.915 0.594 0.700 0.700 N 1.444 11 residues pruned to eliminate duplicates Z: 19 7.572 1.813 0.557 0.356 0.778 0.611 CB 0.950 19 residues pruned to eliminate duplicates Z: 19 8.721 1.877 0.586 0.419 0.778 0.556 CB 0.966 19 residues pruned to eliminate duplicates Z: 13 7.135 1.710 0.458 0.415 0.917 0.583 CB 0.985 11 residues pruned to eliminate duplicates Z: 6 4.993 1.531 0.193 0.477 1.000 0.800 CB 1.250 6 residues pruned to eliminate duplicates Z: 13 10.426 1.752 0.262 0.708 0.917 0.500 CB 1.229 12 residues pruned to eliminate duplicates Z: 8 4.292 1.574 -0.165 0.527 1.000 0.857 O 1.202 Z: 6 4.057 1.569 0.020 0.803 1.000 0.800 CB 0.870 Z: 6 6.917 1.658 0.329 0.848 1.000 0.800 O 1.042 4 residues pruned to eliminate duplicates Z: 8 7.602 1.529 0.686 0.621 0.857 0.571 O 1.161 8 residues pruned to eliminate duplicates Z: 8 9.592 1.589 0.520 0.760 1.000 0.857 N 1.192 8 residues pruned to eliminate duplicates Z: 9 7.491 1.507 0.321 0.714 1.000 0.750 CB 1.096 Z: 9 6.992 1.540 0.266 0.749 1.000 0.875 CB 1.016 7 residues pruned to eliminate duplicates Z: 8 7.212 1.713 0.437 0.750 0.857 0.429 CB 1.033 10 residues pruned to eliminate duplicates Z: 8 8.972 1.733 0.446 0.850 1.000 1.000 CB 1.002 11 residues pruned to eliminate duplicates Z: 8 7.567 1.711 0.260 0.863 1.000 0.714 CB 0.973 8 residues pruned to eliminate duplicates Z: 7 5.250 1.742 0.167 0.696 0.833 0.667 CB 1.057 7 residues pruned to eliminate duplicates Z: 7 7.109 1.741 0.270 0.795 1.000 0.167 CB 1.013 7 residues pruned to eliminate duplicates Z: 22 13.604 1.767 0.594 0.499 0.952 0.667 CB 1.107 20 residues pruned to eliminate duplicates Z: 9 9.734 1.594 0.605 0.841 0.875 0.625 CB 1.146 9 residues pruned to eliminate duplicates Z: 15 9.600 1.796 0.586 0.400 0.929 0.500 CB 1.078 15 residues pruned to eliminate duplicates Z: 20 11.759 1.798 0.678 0.389 0.895 0.421 CB 1.124 20 residues pruned to eliminate duplicates Z: 26 11.098 1.877 0.235 0.371 0.880 0.440 CB 1.250 80 residues pruned to eliminate duplicates Z: 14 9.600 1.844 0.553 0.415 0.923 0.615 CB 1.101 14 residues pruned to eliminate duplicates Z: 17 9.101 1.795 0.420 0.395 0.875 0.500 CB 1.139 17 residues pruned to eliminate duplicates Z: 15 8.223 1.836 0.527 0.425 0.857 0.643 CB 0.988 15 residues pruned to eliminate duplicates Z: 15 6.029 1.791 0.414 0.324 0.786 0.429 CB 0.983 15 residues pruned to eliminate duplicates Z: 25 16.931 1.963 0.625 0.512 0.917 0.500 CB 1.167 25 residues pruned to eliminate duplicates Z: 22 9.195 1.767 0.387 0.315 0.857 0.476 CB 1.171 22 residues pruned to eliminate duplicates Z: 14 12.028 1.846 0.636 0.433 0.923 0.615 CB 1.283 14 residues pruned to eliminate duplicates Z: 27 14.491 1.898 0.536 0.416 0.923 0.577 CB 1.152 25 residues pruned to eliminate duplicates Z: 25 18.036 1.953 0.639 0.520 0.958 0.583 CB 1.176 28 residues pruned to eliminate duplicates Z: 6 3.098 1.702 0.465 0.178 0.600 0.400 N 1.365 6 residues pruned to eliminate duplicates Z: 24 13.784 1.889 0.498 0.518 0.913 0.522 CB 1.093 24 residues pruned to eliminate duplicates Z: 28 10.350 1.855 0.379 0.417 0.741 0.370 CB 1.146 28 residues pruned to eliminate duplicates Z: 27 14.509 1.896 0.535 0.459 0.846 0.538 CB 1.205 27 residues pruned to eliminate duplicates Z: 25 15.943 1.971 0.486 0.514 0.917 0.583 CB 1.196 25 residues pruned to eliminate duplicates Z: 6 4.720 1.483 0.635 0.486 0.800 0.600 CB 1.103 6 residues pruned to eliminate duplicates Z: 28 14.756 1.838 0.479 0.477 0.926 0.519 CB 1.155 24 residues pruned to eliminate duplicates Z: 6 3.902 1.493 0.346 0.377 1.000 0.600 CB 0.989 6 residues pruned to eliminate duplicates Z: 30 14.148 1.876 0.449 0.487 0.897 0.586 CB 1.093 30 residues pruned to eliminate duplicates Z: 6 5.608 1.784 0.414 0.391 0.800 0.600 CB 1.395 6 residues pruned to eliminate duplicates Z: 17 10.697 1.793 0.636 0.514 0.875 0.625 CB 1.028 31 residues pruned to eliminate duplicates Z: 11 5.910 1.538 0.334 0.695 0.900 0.600 CB 0.847 8 residues pruned to eliminate duplicates Z: 9 6.043 1.619 0.340 0.670 0.875 0.500 CB 0.962 9 residues pruned to eliminate duplicates Z: 40 12.595 1.816 0.448 0.435 0.923 0.436 CB 0.889 40 residues pruned to eliminate duplicates Z: 8 5.596 1.822 0.091 0.567 1.000 0.571 CB 0.996 8 residues pruned to eliminate duplicates Z: 11 7.241 1.674 0.078 0.690 0.900 0.600 CB 1.186 12 residues pruned to eliminate duplicates Z: 10 8.104 1.827 0.264 0.523 1.000 0.556 CB 1.143 10 residues pruned to eliminate duplicates Z: 10 6.631 1.782 0.203 0.518 1.000 0.556 CB 1.013 8 residues pruned to eliminate duplicates Z: 11 4.456 1.723 0.253 0.494 0.900 0.400 CB 0.729 11 residues pruned to eliminate duplicates Z: 10 4.319 1.738 0.306 0.437 0.889 0.444 CB 0.762 10 residues pruned to eliminate duplicates Z: 13 6.182 1.728 0.181 0.403 0.917 0.417 CB 1.057 13 residues pruned to eliminate duplicates Z: 12 4.124 1.761 0.184 0.421 0.818 0.364 CB 0.791 12 residues pruned to eliminate duplicates Z: 12 5.196 1.585 0.206 0.315 0.909 0.364 CB 1.107 7 residues pruned to eliminate duplicates Z: 6 6.599 1.432 0.707 0.567 1.000 0.400 CA 1.131 4 residues pruned to eliminate duplicates 445 residues left after pruning, divided into chains as follows: A: 9 B: 12 C: 6 D: 21 E: 10 F: 6 G: 14 H: 21 I: 10 J: 30 K: 33 L: 16 M: 26 N: 30 O: 18 P: 39 Q: 15 R: 13 S: 44 T: 44 U: 8 V: 14 W: 6 CC for partial structure against native data = 20.50 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.471, Connect. = 0.694 for dens.mod. cycle 1 = 0.300, Contrast = 0.541, Connect. = 0.716 for dens.mod. cycle 2 = 0.300, Contrast = 0.599, Connect. = 0.744 for dens.mod. cycle 3 = 0.300, Contrast = 0.600, Connect. = 0.749 for dens.mod. cycle 4 = 0.300, Contrast = 0.605, Connect. = 0.754 for dens.mod. cycle 5 = 0.300, Contrast = 0.606, Connect. = 0.757 for dens.mod. cycle 6 = 0.300, Contrast = 0.609, Connect. = 0.760 for dens.mod. cycle 7 = 0.300, Contrast = 0.610, Connect. = 0.762 for dens.mod. cycle 8 = 0.300, Contrast = 0.612, Connect. = 0.764 for dens.mod. cycle 9 = 0.300, Contrast = 0.611, Connect. = 0.765 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3018 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 732 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 7.674 2.018 0.578 0.428 0.800 0.500 CB 1.027 B: 7 7.426 1.933 0.904 0.846 1.000 0.667 CB 0.612 C: 13 12.253 1.938 0.425 0.520 0.833 0.583 CB 1.506 D: 11 4.335 1.894 0.085 0.406 0.800 0.400 CB 0.920 11 residues pruned to eliminate duplicates E: 8 10.035 1.832 0.394 0.899 1.000 1.000 CB 1.061 F: 14 10.391 1.855 0.196 0.500 0.923 0.538 CB 1.406 14 residues pruned to eliminate duplicates G: 9 8.410 1.848 0.550 0.732 0.750 0.500 CB 1.124 H: 13 14.642 2.063 0.779 0.466 0.917 0.583 CB 1.301 I: 8 6.369 1.926 0.312 0.431 0.714 0.571 CB 1.434 J: 23 9.939 1.842 0.227 0.450 0.864 0.636 CB 1.142 12 residues pruned to eliminate duplicates K: 7 8.853 1.749 0.928 0.480 0.833 0.500 CB 1.313 L: 19 11.584 1.837 0.814 0.387 0.722 0.556 CB 1.279 M: 10 8.674 1.808 0.393 0.404 0.889 0.778 CB 1.429 N: 14 17.744 1.833 0.693 0.672 0.923 0.769 O 1.465 O: 12 12.283 1.885 0.353 0.789 0.909 0.545 O 1.239 P: 10 8.071 1.873 0.181 0.614 0.889 0.667 N 1.227 Q: 9 7.078 1.506 0.546 0.777 1.000 0.500 CB 0.841 R: 9 9.159 1.901 0.474 0.645 0.875 0.750 CB 1.154 S: 15 8.730 1.734 0.632 0.299 0.857 0.286 CB 1.204 T: 27 17.290 1.858 0.613 0.570 0.923 0.692 CB 1.145 14 residues pruned to eliminate duplicates U: 14 13.812 1.798 0.688 0.750 0.923 0.615 CB 1.094 11 residues pruned to eliminate duplicates V: 9 5.071 1.752 0.511 0.405 0.875 0.375 CB 0.855 9 residues pruned to eliminate duplicates W: 8 7.248 1.808 0.470 0.508 0.857 0.429 CB 1.192 7 residues pruned to eliminate duplicates X: 7 3.173 1.656 0.371 0.526 0.833 0.333 CB 0.667 Y: 13 15.153 1.650 0.563 0.887 1.000 0.750 CB 1.223 Z: 9 7.008 1.883 0.812 0.498 0.875 0.625 CB 0.831 Z: 7 12.503 2.003 0.254 0.700 1.000 0.333 CB 1.694 Z: 12 6.113 1.819 0.393 0.349 0.636 0.455 CB 1.347 12 residues pruned to eliminate duplicates Z: 11 2.967 1.524 0.299 0.218 0.600 0.400 CB 1.101 Z: 9 6.179 2.047 0.196 0.427 0.750 0.375 CB 1.283 9 residues pruned to eliminate duplicates Z: 10 6.485 2.016 0.187 0.562 0.889 0.667 CB 0.956 Z: 10 11.426 1.925 0.413 0.641 1.000 0.667 N 1.227 10 residues pruned to eliminate duplicates Z: 8 7.862 2.034 0.330 0.768 0.857 0.857 CB 1.011 8 residues pruned to eliminate duplicates Z: 9 8.329 1.664 0.472 0.804 1.000 0.750 CB 0.922 8 residues pruned to eliminate duplicates Z: 11 8.217 1.801 0.295 0.597 0.900 0.600 CB 1.129 10 residues pruned to eliminate duplicates Z: 11 15.597 1.832 0.542 0.727 1.000 0.600 CB 1.423 Z: 6 3.721 1.457 0.441 0.596 0.800 0.400 O 0.904 Z: 9 10.280 1.773 0.581 0.730 0.875 0.875 CB 1.205 Z: 13 9.766 1.672 0.527 0.489 0.833 0.583 CB 1.340 10 residues pruned to eliminate duplicates Z: 16 12.372 2.017 0.635 0.529 0.800 0.600 CB 1.176 11 residues pruned to eliminate duplicates Z: 6 6.058 1.780 0.344 0.573 0.800 0.400 CB 1.319 Z: 10 9.416 1.647 0.615 0.841 0.889 0.667 N 0.991 Z: 18 12.937 1.464 0.654 0.801 0.824 0.588 O 1.209 6 residues pruned to eliminate duplicates Z: 12 5.475 1.601 0.266 0.309 0.909 0.455 CB 1.107 Z: 11 8.795 1.751 0.481 0.788 0.800 0.600 CB 1.041 11 residues pruned to eliminate duplicates Z: 15 17.589 1.783 0.733 0.653 0.857 0.714 N 1.539 14 residues pruned to eliminate duplicates Z: 12 2.604 1.759 0.442 0.423 0.636 0.455 CB 0.527 8 residues pruned to eliminate duplicates Z: 13 5.839 1.628 -0.088 0.455 0.917 0.250 CB 1.296 Z: 12 11.178 1.605 0.580 0.840 1.000 0.636 CB 0.992 10 residues pruned to eliminate duplicates Z: 10 8.873 1.608 0.537 0.487 0.889 0.556 CB 1.363 Z: 7 4.842 1.658 0.279 0.562 0.833 0.833 CB 1.054 7 residues pruned to eliminate duplicates Z: 7 5.606 1.779 0.214 0.569 0.833 0.667 O 1.190 7 residues pruned to eliminate duplicates Z: 6 2.824 1.414 0.839 0.295 0.800 0.600 N 0.764 Z: 14 11.418 1.965 0.866 0.504 0.846 0.385 CB 1.017 15 residues pruned to eliminate duplicates Z: 12 8.451 1.629 0.362 0.738 0.909 0.545 CB 1.020 Z: 8 6.620 1.629 0.374 0.700 1.000 0.714 CB 0.932 Z: 8 12.699 2.126 0.838 0.372 0.857 0.429 CB 1.644 8 residues pruned to eliminate duplicates Z: 6 3.470 1.709 0.457 0.498 0.800 0.600 N 0.780 6 residues pruned to eliminate duplicates Z: 10 7.873 1.595 0.752 0.775 0.778 0.556 CB 0.947 Z: 8 7.546 1.455 0.559 0.748 1.000 0.571 CB 1.008 Z: 8 11.136 1.903 0.282 0.869 1.000 1.000 CB 1.261 Z: 12 10.240 1.793 0.320 0.645 0.818 0.636 N 1.393 12 residues pruned to eliminate duplicates Z: 11 5.861 1.688 0.068 0.527 0.900 0.600 CB 1.113 Z: 7 6.178 1.855 0.407 0.707 0.833 0.667 CB 0.961 Z: 9 3.769 1.597 0.051 0.297 0.875 0.375 CB 1.138 Z: 8 6.332 1.799 0.764 0.318 0.714 0.571 CB 1.291 8 residues pruned to eliminate duplicates Z: 8 7.976 1.524 0.421 0.883 1.000 1.000 CB 1.007 Z: 7 3.232 1.578 0.403 0.478 0.500 0.333 N 1.220 Z: 10 9.172 1.687 0.795 0.661 1.000 0.667 CB 0.869 8 residues pruned to eliminate duplicates Z: 11 10.414 1.586 0.495 0.776 1.000 0.900 CB 1.088 11 residues pruned to eliminate duplicates Z: 14 4.920 1.630 0.335 0.302 0.615 0.308 CB 1.271 10 residues pruned to eliminate duplicates Z: 6 2.460 1.879 0.051 0.524 0.800 0.600 CB 0.680 Z: 9 6.457 1.666 0.101 0.659 1.000 0.750 CB 1.074 Z: 13 21.147 1.938 0.590 0.707 1.000 0.833 CB 1.641 14 residues pruned to eliminate duplicates Z: 10 2.021 1.587 0.143 0.154 0.667 0.333 CB 0.853 Z: 6 8.202 1.741 0.259 0.827 1.000 1.000 O 1.261 8 residues pruned to eliminate duplicates Z: 13 17.449 1.888 0.727 0.616 0.917 0.750 CB 1.510 13 residues pruned to eliminate duplicates Z: 15 8.641 1.566 0.362 0.702 0.857 0.357 N 1.051 15 residues pruned to eliminate duplicates Z: 12 6.455 1.739 0.490 0.787 0.909 0.636 CB 0.642 11 residues pruned to eliminate duplicates Z: 18 12.319 1.634 0.667 0.734 0.824 0.353 CB 1.080 15 residues pruned to eliminate duplicates Z: 11 12.392 1.853 0.649 0.526 0.800 0.600 CB 1.563 13 residues pruned to eliminate duplicates Z: 6 2.827 1.522 0.081 0.672 1.000 0.800 CB 0.656 Z: 6 3.853 1.821 -0.121 0.413 0.800 0.400 N 1.473 Z: 17 8.888 1.733 0.251 0.572 0.875 0.438 CB 1.093 5 residues pruned to eliminate duplicates Z: 9 11.160 1.889 0.782 0.874 1.000 0.875 CB 0.853 9 residues pruned to eliminate duplicates Z: 8 4.050 1.606 0.722 0.500 0.857 0.714 CB 0.646 Z: 13 8.271 1.775 0.464 0.404 0.833 0.417 CB 1.220 13 residues pruned to eliminate duplicates Z: 7 4.341 1.670 0.062 0.385 0.833 0.500 N 1.355 Z: 6 4.408 1.914 0.160 0.886 1.000 1.000 CB 0.640 6 residues pruned to eliminate duplicates 9 1.931 1.547 0.008 0.393 0.750 0.625 CB 0.654 ? Z: 6 3.834 1.615 0.332 0.385 0.800 0.600 N 1.126 Z: 7 3.806 1.748 0.245 0.772 0.833 0.833 CB 0.674 7 residues pruned to eliminate duplicates Z: 8 4.224 1.834 0.460 0.227 0.857 0.714 CB 0.958 8 residues pruned to eliminate duplicates Z: 6 6.506 1.596 0.562 0.756 0.800 0.600 O 1.162 7 residues pruned to eliminate duplicates Z: 11 2.694 1.572 0.039 0.232 0.600 0.300 CB 1.187 11 residues pruned to eliminate duplicates Z: 8 2.585 1.743 0.337 0.277 0.571 0.286 CB 0.944 Z: 8 3.537 1.612 0.351 0.359 0.857 0.286 CB 0.833 5 residues pruned to eliminate duplicates Z: 9 6.531 1.653 0.644 0.497 0.750 0.750 CB 1.136 7 residues pruned to eliminate duplicates Z: 7 10.644 1.891 0.366 0.799 1.000 0.500 CB 1.295 7 residues pruned to eliminate duplicates Z: 21 9.782 1.781 0.572 0.416 0.850 0.350 CB 1.003 8 residues pruned to eliminate duplicates Z: 13 11.182 1.776 0.392 0.628 0.833 0.583 CB 1.389 13 residues pruned to eliminate duplicates Z: 10 4.646 1.599 0.213 0.595 0.889 0.556 CB 0.820 10 residues pruned to eliminate duplicates 6 1.549 1.461 0.596 0.533 0.400 0.400 O 0.719 ? 7 1.690 1.362 0.344 0.208 0.667 0.333 CB 0.798 ? Z: 9 5.488 1.609 0.443 0.334 0.750 0.375 CB 1.337 Z: 7 8.431 1.703 0.111 0.626 1.000 0.667 N 1.615 Z: 11 4.594 1.595 0.216 0.544 0.800 0.400 CB 0.897 8 residues pruned to eliminate duplicates Z: 12 6.715 1.684 0.378 0.566 0.818 0.545 CB 1.000 Z: 6 3.799 1.537 0.485 0.284 0.800 0.600 C 1.186 Z: 7 7.534 1.688 0.365 0.814 1.000 0.667 CB 1.016 Z: 6 2.967 1.432 0.301 0.479 0.800 0.600 CB 0.909 Z: 9 2.874 1.535 0.643 0.694 0.750 0.750 CB 0.450 Z: 12 11.645 1.493 0.779 0.833 1.000 0.636 CB 0.992 7 residues pruned to eliminate duplicates Z: 16 6.848 1.706 0.365 0.524 0.800 0.600 CB 0.927 11 residues pruned to eliminate duplicates Z: 12 8.810 1.626 0.519 0.824 0.818 0.727 CB 0.993 12 residues pruned to eliminate duplicates Z: 6 4.442 2.006 0.067 0.603 0.800 0.400 CB 1.053 6 residues pruned to eliminate duplicates Z: 6 2.712 1.492 0.263 0.459 0.800 0.400 CB 0.838 Z: 8 7.361 1.565 0.451 0.830 1.000 1.000 CB 0.922 Z: 12 17.215 1.855 0.555 0.847 1.000 0.727 CB 1.336 12 residues pruned to eliminate duplicates Z: 16 11.091 1.743 0.407 0.645 0.867 0.667 CB 1.177 16 residues pruned to eliminate duplicates Z: 7 7.111 1.706 0.190 0.850 1.000 0.667 CB 1.059 7 residues pruned to eliminate duplicates Z: 9 10.144 1.551 0.482 0.802 1.000 0.750 CB 1.197 9 residues pruned to eliminate duplicates Z: 10 8.156 1.617 0.190 0.765 1.000 0.667 CB 1.117 10 residues pruned to eliminate duplicates Z: 6 6.539 1.798 0.305 0.866 1.000 1.000 CB 0.913 8 residues pruned to eliminate duplicates Z: 16 11.023 1.636 0.521 0.552 0.867 0.533 O 1.255 16 residues pruned to eliminate duplicates Z: 14 7.624 1.778 0.233 0.516 0.923 0.538 CB 1.028 14 residues pruned to eliminate duplicates Z: 6 6.314 1.914 0.142 0.864 1.000 0.800 CB 0.948 6 residues pruned to eliminate duplicates 6 1.244 1.330 -0.046 0.443 0.600 0.600 N 0.775 ? Z: 18 9.078 1.624 0.638 0.820 0.765 0.471 CB 0.820 9 residues pruned to eliminate duplicates Z: 6 6.030 1.582 0.215 0.776 1.000 0.600 CB 1.100 Z: 7 5.320 1.481 0.782 0.507 0.667 0.500 O 1.227 Z: 10 5.593 1.772 0.476 0.509 0.778 0.667 CB 0.909 10 residues pruned to eliminate duplicates Z: 7 3.147 1.304 0.725 0.314 0.667 0.667 CB 1.053 7 1.861 1.397 0.555 0.286 0.833 0.500 CB 0.534 ? Z: 13 10.475 1.586 0.482 0.815 0.833 0.667 CB 1.173 13 residues pruned to eliminate duplicates Z: 8 5.661 1.803 0.178 0.641 1.000 0.143 CB 0.883 8 residues pruned to eliminate duplicates Z: 12 7.345 1.674 0.293 0.608 0.909 0.545 CB 1.016 12 residues pruned to eliminate duplicates Z: 8 10.681 1.918 0.378 0.715 0.857 0.857 CB 1.467 Z: 17 17.544 1.781 0.695 0.812 0.875 0.562 CB 1.266 17 residues pruned to eliminate duplicates Z: 7 4.325 1.617 0.462 0.437 0.667 0.333 N 1.196 Z: 7 3.266 1.579 0.113 0.709 0.667 0.500 CB 0.942 7 residues pruned to eliminate duplicates Z: 6 6.155 1.721 0.494 0.461 1.000 0.600 CB 1.114 Z: 8 5.080 1.539 0.346 0.376 0.857 0.714 N 1.234 Z: 9 3.681 1.460 0.419 0.281 0.625 0.625 N 1.286 Z: 13 12.592 1.705 0.397 0.857 1.000 0.750 CB 1.124 10 residues pruned to eliminate duplicates Z: 7 6.554 1.648 0.606 0.640 0.833 0.667 CB 1.064 11 residues pruned to eliminate duplicates Z: 8 4.665 1.580 0.505 0.279 0.857 0.286 CB 1.111 4 residues pruned to eliminate duplicates Z: 9 8.096 1.804 0.779 0.481 0.875 0.500 CB 1.039 6 1.805 1.457 0.062 0.297 0.800 0.600 N 0.819 ? Z: 13 10.375 1.788 0.470 0.627 0.917 0.583 CB 1.104 13 residues pruned to eliminate duplicates 7 1.799 1.266 0.541 0.243 0.667 0.667 CB 0.760 ? Z: 12 6.450 1.592 0.166 0.745 0.909 0.636 CB 0.926 8 residues pruned to eliminate duplicates Z: 15 11.096 1.737 0.312 0.577 0.929 0.643 CB 1.302 13 residues pruned to eliminate duplicates Z: 13 6.906 1.658 0.332 0.522 0.917 0.500 CB 0.963 12 residues pruned to eliminate duplicates Z: 10 3.776 1.500 0.529 0.381 0.667 0.333 CB 0.935 6 1.756 1.677 -0.119 0.422 0.600 0.400 CB 0.961 ? Z: 14 11.072 1.865 0.530 0.416 0.846 0.385 CB 1.389 14 residues pruned to eliminate duplicates Z: 11 7.494 1.926 0.185 0.783 1.000 0.600 CB 0.809 11 residues pruned to eliminate duplicates Z: 6 5.211 1.646 0.536 0.638 1.000 0.400 CB 0.810 Z: 8 3.384 1.630 -0.036 0.490 0.857 0.286 CB 0.960 Z: 14 5.556 1.509 0.076 0.846 0.846 0.692 CB 0.833 13 residues pruned to eliminate duplicates Z: 12 4.832 1.601 0.327 0.533 0.909 0.818 CB 0.731 12 residues pruned to eliminate duplicates Z: 6 3.891 1.338 0.524 0.790 1.000 1.000 CB 0.661 Z: 13 9.098 1.836 0.440 0.551 0.917 0.583 CB 1.031 13 residues pruned to eliminate duplicates Z: 11 7.966 1.932 0.174 0.606 0.900 0.700 CB 1.115 9 residues pruned to eliminate duplicates 6 1.884 1.463 -0.071 0.262 0.800 0.600 CB 1.017 ? 8 1.967 1.705 0.065 0.394 0.714 0.286 CB 0.641 ? 8 1.837 1.596 -0.363 0.510 1.000 0.571 CB 0.676 ? Z: 6 2.086 1.500 0.756 0.304 0.400 0.400 N 1.102 Z: 6 5.816 1.728 0.174 0.663 0.800 0.600 CB 1.378 6 residues pruned to eliminate duplicates Z: 6 3.815 1.543 0.391 0.559 0.800 0.600 N 0.938 Z: 12 4.973 1.659 0.486 0.246 0.727 0.545 CB 1.121 Z: 26 11.014 1.830 0.385 0.400 0.800 0.480 CB 1.208 16 residues pruned to eliminate duplicates Z: 7 2.765 1.586 0.375 0.518 0.667 0.667 CB 0.763 Z: 6 3.011 1.456 0.062 0.271 1.000 0.600 C 1.130 Z: 14 10.474 1.757 0.497 0.546 0.923 0.615 CB 1.144 15 residues pruned to eliminate duplicates Z: 13 11.700 1.695 0.303 0.835 1.000 0.917 CB 1.146 13 residues pruned to eliminate duplicates Z: 16 13.117 1.744 0.551 0.859 0.867 0.667 CB 1.063 21 residues pruned to eliminate duplicates Z: 6 2.358 1.701 0.163 0.330 0.800 0.800 CB 0.803 Z: 8 2.567 1.529 0.006 0.325 0.714 0.429 N 1.070 17 residues pruned to eliminate duplicates Z: 7 8.644 1.712 0.931 0.666 0.833 0.667 N 1.098 8 residues pruned to eliminate duplicates Z: 9 5.494 1.753 0.585 0.542 0.625 0.250 CB 1.073 Z: 9 4.936 1.481 0.419 0.302 0.875 0.625 CB 1.183 Z: 7 2.905 1.540 0.180 0.393 0.833 0.667 CB 0.877 Z: 7 4.952 1.704 0.183 0.533 0.833 0.833 CB 1.164 Z: 6 2.766 1.357 0.271 0.298 0.800 0.600 O 1.123 Z: 15 5.166 1.779 0.231 0.302 0.643 0.429 CB 1.223 15 residues pruned to eliminate duplicates Z: 7 3.350 1.915 -0.118 0.553 0.833 0.500 CB 0.923 7 residues pruned to eliminate duplicates Z: 11 5.446 1.496 0.444 0.724 0.800 0.400 CB 0.814 11 residues pruned to eliminate duplicates Z: 10 4.461 1.567 0.231 0.348 0.889 0.333 CB 1.023 Z: 13 5.897 1.520 0.368 0.615 0.833 0.583 CB 0.881 13 residues pruned to eliminate duplicates Z: 8 3.325 1.173 0.750 0.432 0.714 0.571 CA 0.920 Z: 9 5.553 1.861 0.602 0.597 0.875 0.750 CB 0.686 Z: 13 7.815 1.809 0.165 0.791 1.000 0.750 CB 0.830 13 residues pruned to eliminate duplicates Z: 16 8.377 1.664 0.390 0.455 0.867 0.467 CB 1.130 16 residues pruned to eliminate duplicates Z: 7 4.377 1.708 0.159 0.362 0.833 0.500 N 1.257 Z: 7 2.734 1.456 0.203 0.357 0.833 0.500 CB 0.892 9 1.681 1.496 0.105 0.153 0.500 0.375 CB 1.101 ? Z: 12 9.031 1.663 0.392 0.525 0.818 0.727 O 1.402 21 residues pruned to eliminate duplicates Z: 10 8.196 1.624 0.351 0.884 1.000 0.778 CB 0.899 10 residues pruned to eliminate duplicates Z: 7 2.543 1.457 0.185 0.365 0.667 0.500 N 1.043 Z: 7 5.637 1.987 0.053 0.617 0.833 0.667 CB 1.181 7 residues pruned to eliminate duplicates Z: 7 2.903 1.629 0.356 0.381 0.833 0.667 CB 0.731 4 residues pruned to eliminate duplicates Z: 15 10.683 1.650 0.580 0.584 0.857 0.571 CB 1.179 13 residues pruned to eliminate duplicates Z: 11 8.482 1.756 0.392 0.416 0.900 0.500 N 1.331 8 residues pruned to eliminate duplicates Z: 16 6.205 1.536 0.410 0.306 0.733 0.333 CB 1.251 16 residues pruned to eliminate duplicates Z: 13 8.350 1.478 0.328 0.826 1.000 0.667 N 0.927 11 residues pruned to eliminate duplicates Z: 7 2.405 1.471 0.188 0.351 0.667 0.500 N 0.990 Z: 8 5.393 1.468 0.401 0.681 1.000 0.714 CB 0.840 Z: 8 8.166 1.742 0.343 0.789 1.000 0.714 CB 1.024 6 residues pruned to eliminate duplicates Z: 8 4.428 1.438 0.923 0.370 0.714 0.714 CB 0.974 Z: 11 6.248 1.610 0.334 0.517 0.800 0.600 CB 1.131 8 residues pruned to eliminate duplicates Z: 10 5.529 1.480 0.673 0.485 0.778 0.444 CB 0.972 9 residues pruned to eliminate duplicates Z: 7 3.879 1.239 0.388 0.691 1.000 0.667 CB 0.774 Z: 11 4.218 1.674 0.369 0.415 0.600 0.400 CB 1.060 11 residues pruned to eliminate duplicates Z: 10 8.481 1.929 0.358 0.601 0.889 0.444 N 1.102 10 residues pruned to eliminate duplicates Z: 6 5.746 1.723 0.199 0.453 1.000 0.800 N 1.305 Z: 10 10.087 1.633 0.606 0.719 0.889 0.667 CB 1.183 10 residues pruned to eliminate duplicates Z: 7 2.039 1.321 0.819 0.136 0.667 0.167 CB 0.817 Z: 6 4.183 1.715 -0.339 0.848 1.000 0.400 CB 1.225 Z: 8 2.679 1.596 0.529 0.103 0.714 0.286 CB 0.964 Z: 9 2.780 1.456 0.295 0.780 0.875 0.625 CB 0.465 Z: 8 4.653 1.486 0.421 0.556 0.714 0.571 CB 1.104 8 residues pruned to eliminate duplicates 6 1.463 1.489 0.475 0.115 0.600 0.400 N 0.806 ? Z: 6 2.496 1.239 0.236 0.483 0.800 0.400 CB 0.927 Z: 12 8.006 1.807 0.443 0.593 0.727 0.636 CB 1.165 12 residues pruned to eliminate duplicates Z: 8 6.129 1.701 -0.122 0.836 1.000 0.857 CB 1.161 8 residues pruned to eliminate duplicates Z: 6 6.591 1.241 0.741 0.853 1.000 0.800 O 1.009 Z: 7 2.737 1.398 0.597 0.235 0.667 0.333 CB 1.022 Z: 7 2.255 1.515 0.028 0.278 1.000 0.500 CB 0.760 Z: 9 7.344 1.878 0.616 0.570 0.875 0.875 CB 0.914 9 residues pruned to eliminate duplicates Z: 11 6.068 1.541 0.173 0.869 0.900 0.800 CB 0.861 10 residues pruned to eliminate duplicates Z: 14 6.202 1.602 0.291 0.463 0.923 0.538 CB 0.935 12 residues pruned to eliminate duplicates Z: 7 5.505 1.453 0.425 0.879 1.000 1.000 CB 0.787 7 residues pruned to eliminate duplicates Z: 9 12.009 1.873 0.393 0.784 1.000 0.875 CB 1.268 9 residues pruned to eliminate duplicates Z: 6 2.125 1.330 0.548 0.100 0.800 0.200 N 0.962 Z: 7 5.144 1.806 0.378 0.627 0.833 0.667 CB 0.899 7 residues pruned to eliminate duplicates 8 1.699 1.515 0.154 0.261 0.571 0.429 CB 0.845 ? Z: 8 6.623 1.609 0.453 0.544 0.857 0.714 N 1.196 8 residues pruned to eliminate duplicates Z: 12 6.002 1.446 0.676 0.813 0.818 0.545 CB 0.695 12 residues pruned to eliminate duplicates 7 1.947 1.318 0.289 0.325 0.667 0.333 CB 0.850 ? Z: 7 8.071 1.561 0.513 0.879 1.000 0.667 CB 1.012 12 residues pruned to eliminate duplicates Z: 9 4.953 1.488 0.392 0.418 0.750 0.250 CB 1.229 9 residues pruned to eliminate duplicates Z: 6 2.515 1.305 0.093 0.567 0.800 0.600 N 0.924 Z: 6 3.909 1.423 0.390 0.475 1.000 0.600 CB 0.907 Z: 12 9.957 1.771 0.405 0.598 0.909 0.727 CB 1.209 12 residues pruned to eliminate duplicates Z: 9 6.634 1.796 0.291 0.465 0.875 0.625 CB 1.198 9 residues pruned to eliminate duplicates Z: 6 2.777 1.385 -0.038 0.527 1.000 0.600 N 0.908 Z: 9 2.426 1.380 0.635 0.374 0.750 0.250 CB 0.580 Z: 10 5.546 1.679 0.754 0.376 0.889 0.556 CB 0.806 10 residues pruned to eliminate duplicates Z: 12 14.209 1.813 0.653 0.627 0.909 0.636 CB 1.395 12 residues pruned to eliminate duplicates Z: 6 3.189 1.829 -0.161 0.438 0.800 0.600 CB 1.238 6 residues pruned to eliminate duplicates Z: 8 8.416 1.603 0.419 0.753 1.000 0.857 CB 1.115 8 residues pruned to eliminate duplicates Z: 8 6.166 1.753 0.522 0.582 0.857 0.857 CB 0.942 6 1.583 1.066 0.312 0.465 0.800 0.400 N 0.655 ? Z: 12 4.537 1.420 0.541 0.324 0.909 0.545 CB 0.834 12 residues pruned to eliminate duplicates Z: 17 10.319 1.862 0.245 0.576 1.000 0.750 CB 1.034 17 residues pruned to eliminate duplicates Z: 6 6.370 1.671 0.155 0.856 1.000 0.800 CB 1.089 6 residues pruned to eliminate duplicates Z: 8 4.955 1.602 0.037 0.798 1.000 0.857 O 0.868 8 residues pruned to eliminate duplicates Z: 13 3.129 1.395 0.341 0.256 0.667 0.333 CB 0.958 Z: 7 5.130 1.643 0.522 0.438 1.000 0.333 CB 0.893 Z: 9 3.565 1.681 0.311 0.397 0.625 0.500 N 1.020 4 residues pruned to eliminate duplicates Z: 8 5.004 1.659 0.755 0.312 0.571 0.571 O 1.399 Z: 7 5.055 1.830 0.786 0.400 0.667 0.667 CB 1.052 7 residues pruned to eliminate duplicates Z: 7 9.105 1.751 0.321 0.826 1.000 0.667 CB 1.212 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.430 1.458 1.012 0.325 0.800 0.800 N 1.024 6 residues pruned to eliminate duplicates Z: 11 9.218 1.873 0.424 0.556 0.800 0.600 CB 1.294 11 residues pruned to eliminate duplicates Z: 12 9.293 1.777 0.554 0.523 0.818 0.545 N 1.212 12 residues pruned to eliminate duplicates Z: 12 11.725 2.018 0.221 0.556 0.909 0.455 CB 1.495 12 residues pruned to eliminate duplicates Z: 10 11.310 2.077 0.341 0.603 0.889 0.667 CB 1.381 10 residues pruned to eliminate duplicates Z: 11 12.710 1.986 0.250 0.592 1.000 0.700 CB 1.482 11 residues pruned to eliminate duplicates Z: 11 13.245 1.971 0.289 0.596 1.000 0.800 CB 1.503 11 residues pruned to eliminate duplicates Z: 13 11.128 1.854 0.377 0.449 0.917 0.583 CB 1.445 16 residues pruned to eliminate duplicates Z: 6 3.988 1.496 0.830 0.359 1.000 0.400 N 0.758 6 residues pruned to eliminate duplicates Z: 11 13.427 2.030 0.189 0.656 1.000 0.600 CB 1.521 11 residues pruned to eliminate duplicates Z: 11 14.697 2.028 0.320 0.639 1.000 0.600 CB 1.523 11 residues pruned to eliminate duplicates Z: 11 15.586 2.007 0.362 0.663 1.000 0.600 CB 1.550 11 residues pruned to eliminate duplicates Z: 6 6.286 1.560 0.782 0.437 1.000 1.000 N 1.079 Z: 7 4.202 1.529 0.641 0.284 0.833 0.500 CB 1.047 5 residues pruned to eliminate duplicates Z: 7 4.135 1.578 0.144 0.445 1.000 0.333 CB 0.990 Z: 6 3.829 1.624 0.105 0.378 1.000 0.200 CB 1.087 6 residues pruned to eliminate duplicates Z: 8 2.467 1.497 0.134 0.319 0.571 0.143 CB 1.173 8 residues pruned to eliminate duplicates Z: 18 6.771 1.546 0.367 0.321 0.882 0.294 CB 1.074 25 residues pruned to eliminate duplicates Z: 9 12.196 2.050 0.138 0.676 1.000 0.625 CB 1.571 14 residues pruned to eliminate duplicates Z: 7 12.695 2.077 0.603 0.627 1.000 0.667 CB 1.381 7 residues pruned to eliminate duplicates Z: 7 11.704 2.104 0.390 0.652 1.000 0.833 CB 1.419 7 residues pruned to eliminate duplicates Z: 8 9.288 2.052 0.213 0.655 0.857 0.857 CB 1.424 10 residues pruned to eliminate duplicates Z: 8 12.533 1.946 0.509 0.592 1.000 0.571 CB 1.477 8 residues pruned to eliminate duplicates Z: 6 2.685 1.551 0.395 0.352 1.000 0.000 N 0.652 6 residues pruned to eliminate duplicates Z: 8 9.101 2.089 0.233 0.634 0.857 0.571 CB 1.375 8 residues pruned to eliminate duplicates Z: 7 4.632 1.512 0.809 0.261 0.833 0.000 N 1.090 5 residues pruned to eliminate duplicates Z: 7 4.541 1.689 0.252 0.784 0.833 0.500 CB 0.819 7 residues pruned to eliminate duplicates Z: 7 4.095 1.703 0.325 0.632 0.833 0.500 CB 0.786 7 residues pruned to eliminate duplicates Z: 8 8.500 1.612 0.599 0.786 1.000 0.571 CB 0.969 8 residues pruned to eliminate duplicates Z: 7 3.196 1.456 0.289 0.209 0.833 0.500 CA 1.177 Z: 7 2.300 1.321 0.459 0.225 0.667 0.167 N 1.008 Z: 7 2.961 1.465 0.604 0.188 1.000 0.333 CB 0.748 8 residues pruned to eliminate duplicates Z: 15 13.702 1.612 0.648 0.701 0.929 0.714 CB 1.236 21 residues pruned to eliminate duplicates Z: 13 9.649 1.611 0.714 0.637 1.000 0.667 CB 0.887 13 residues pruned to eliminate duplicates Z: 20 9.464 1.632 0.460 0.358 0.842 0.632 CB 1.262 19 residues pruned to eliminate duplicates Z: 14 12.955 1.517 0.793 0.864 1.000 0.846 CB 0.968 14 residues pruned to eliminate duplicates Z: 13 9.790 1.772 0.403 0.445 0.917 0.583 CB 1.313 13 residues pruned to eliminate duplicates Z: 17 9.826 1.791 0.310 0.486 0.938 0.562 CB 1.132 17 residues pruned to eliminate duplicates Z: 16 11.957 1.830 0.570 0.573 0.933 0.733 CB 1.073 16 residues pruned to eliminate duplicates Z: 8 12.760 1.884 0.694 0.724 0.857 0.857 CB 1.440 8 residues pruned to eliminate duplicates Z: 15 10.475 1.593 0.776 0.577 0.786 0.500 CB 1.170 15 residues pruned to eliminate duplicates Z: 17 14.184 1.753 0.445 0.595 0.938 0.750 CB 1.363 17 residues pruned to eliminate duplicates Z: 13 11.002 1.597 0.548 0.829 0.917 0.750 CB 1.054 12 residues pruned to eliminate duplicates Z: 12 10.218 1.570 0.460 0.783 0.909 0.545 CB 1.152 12 residues pruned to eliminate duplicates Z: 15 7.573 1.430 0.492 0.459 0.857 0.429 CB 1.153 7 residues pruned to eliminate duplicates Z: 9 10.255 1.496 0.635 0.766 1.000 0.750 CB 1.171 9 residues pruned to eliminate duplicates Z: 12 8.402 1.533 0.522 0.498 0.909 0.364 CB 1.197 12 residues pruned to eliminate duplicates Z: 6 10.290 1.618 0.700 0.820 1.000 0.400 N 1.268 6 residues pruned to eliminate duplicates Z: 10 7.870 1.592 0.265 0.612 0.889 0.444 O 1.317 10 residues pruned to eliminate duplicates Z: 8 6.393 1.610 0.096 0.532 1.000 0.714 CB 1.327 Z: 9 6.735 1.554 0.425 0.576 0.875 0.375 CB 1.143 17 residues pruned to eliminate duplicates Z: 9 7.536 1.595 0.249 0.619 1.000 0.625 CB 1.195 Z: 12 10.229 1.640 0.442 0.749 0.909 0.727 CB 1.149 16 residues pruned to eliminate duplicates Z: 7 6.139 1.483 0.852 0.757 1.000 0.500 CB 0.725 7 residues pruned to eliminate duplicates Z: 11 8.415 1.615 0.305 0.715 0.900 0.500 CB 1.155 10 residues pruned to eliminate duplicates Z: 9 5.237 1.321 0.442 0.756 1.000 0.625 CB 0.774 8 residues pruned to eliminate duplicates Z: 7 5.528 1.467 0.202 0.823 0.833 0.667 CB 1.162 7 residues pruned to eliminate duplicates Z: 10 3.442 1.519 0.364 0.310 0.778 0.333 CB 0.879 10 residues pruned to eliminate duplicates Z: 9 3.453 1.586 0.196 0.442 0.625 0.375 CB 1.093 9 residues pruned to eliminate duplicates Z: 6 6.058 1.794 0.162 0.722 1.000 0.200 CB 1.063 6 residues pruned to eliminate duplicates Z: 9 9.957 1.730 0.499 0.637 0.875 0.625 CB 1.365 9 residues pruned to eliminate duplicates Z: 8 3.877 1.643 0.345 0.727 0.857 0.571 CB 0.630 8 residues pruned to eliminate duplicates Z: 13 8.647 1.593 0.524 0.501 0.833 0.417 N 1.232 13 residues pruned to eliminate duplicates Z: 14 7.605 1.453 0.371 0.846 0.846 0.615 CB 0.929 14 residues pruned to eliminate duplicates Z: 11 4.843 1.518 0.386 0.358 0.800 0.300 CB 1.060 9 residues pruned to eliminate duplicates Z: 12 6.837 1.476 0.543 0.811 0.818 0.636 CB 0.844 12 residues pruned to eliminate duplicates Z: 14 6.891 1.767 0.311 0.351 0.769 0.538 CB 1.261 14 residues pruned to eliminate duplicates Z: 16 4.119 1.503 0.452 0.462 0.533 0.200 CB 0.950 16 residues pruned to eliminate duplicates Z: 20 8.811 1.701 0.412 0.354 0.737 0.368 N 1.337 9 residues pruned to eliminate duplicates Z: 12 8.133 1.835 0.419 0.383 0.727 0.455 CB 1.466 11 residues pruned to eliminate duplicates Z: 12 5.553 1.770 0.397 0.332 0.545 0.364 CB 1.492 12 residues pruned to eliminate duplicates Z: 9 8.195 1.874 0.272 0.541 0.875 0.500 N 1.334 9 residues pruned to eliminate duplicates Z: 7 7.822 1.857 0.481 0.612 0.833 0.667 N 1.253 7 residues pruned to eliminate duplicates Z: 7 7.880 1.847 0.278 0.524 0.833 0.500 CB 1.598 7 residues pruned to eliminate duplicates Z: 10 11.268 1.795 0.282 0.582 1.000 0.556 N 1.508 8 residues pruned to eliminate duplicates Z: 15 4.866 1.634 0.021 0.644 0.786 0.571 CB 0.868 15 residues pruned to eliminate duplicates Z: 18 9.399 1.706 0.443 0.536 0.824 0.588 CB 1.085 18 residues pruned to eliminate duplicates Z: 20 9.917 1.789 0.377 0.533 0.789 0.579 CB 1.132 20 residues pruned to eliminate duplicates Z: 19 12.197 1.842 0.385 0.626 0.889 0.611 CB 1.126 19 residues pruned to eliminate duplicates Z: 11 9.424 1.844 0.238 0.787 1.000 0.600 CB 1.014 11 residues pruned to eliminate duplicates Z: 17 12.512 1.848 0.351 0.698 0.938 0.688 CB 1.116 18 residues pruned to eliminate duplicates Z: 18 10.756 1.736 0.494 0.839 0.882 0.588 CB 0.851 18 residues pruned to eliminate duplicates Z: 14 13.027 1.789 0.619 0.646 0.769 0.385 CB 1.415 14 residues pruned to eliminate duplicates Z: 28 13.715 1.826 0.534 0.558 0.741 0.556 CB 1.202 28 residues pruned to eliminate duplicates Z: 13 7.606 1.765 0.800 0.595 0.750 0.500 CB 0.842 13 residues pruned to eliminate duplicates Z: 29 14.675 1.785 0.565 0.590 0.821 0.536 CB 1.109 29 residues pruned to eliminate duplicates Z: 27 10.534 1.760 0.525 0.555 0.731 0.423 CB 0.999 27 residues pruned to eliminate duplicates Z: 18 8.857 1.772 0.727 0.555 0.647 0.353 CB 1.029 24 residues pruned to eliminate duplicates Z: 23 13.999 1.693 0.502 0.802 0.955 0.636 CB 0.945 18 residues pruned to eliminate duplicates Z: 18 15.066 1.695 0.650 0.859 1.000 0.588 CB 0.961 18 residues pruned to eliminate duplicates Z: 22 12.908 1.670 0.627 0.781 0.905 0.524 CB 0.894 22 residues pruned to eliminate duplicates Z: 14 8.448 1.772 0.389 0.654 0.769 0.385 CB 1.072 14 residues pruned to eliminate duplicates Z: 31 12.026 1.704 0.497 0.566 0.867 0.500 CB 0.931 31 residues pruned to eliminate duplicates Z: 7 3.835 1.450 0.182 0.508 1.000 0.167 CB 0.906 7 residues pruned to eliminate duplicates Z: 6 3.213 1.464 0.229 0.561 1.000 0.600 CB 0.753 6 residues pruned to eliminate duplicates Z: 12 7.929 1.752 0.466 0.423 0.727 0.636 CB 1.387 5 residues pruned to eliminate duplicates Z: 18 10.541 1.436 0.604 0.712 0.882 0.647 O 1.038 18 residues pruned to eliminate duplicates Z: 10 5.662 1.598 0.604 0.395 0.667 0.333 CB 1.234 10 residues pruned to eliminate duplicates Z: 10 5.233 1.563 0.466 0.491 0.667 0.111 N 1.152 10 residues pruned to eliminate duplicates Z: 23 10.157 1.582 0.478 0.500 0.818 0.364 CB 1.132 45 residues pruned to eliminate duplicates Z: 9 5.782 1.522 0.314 0.623 0.875 0.625 CB 1.040 9 residues pruned to eliminate duplicates Z: 10 6.922 1.517 0.636 0.397 0.778 0.333 CB 1.332 10 residues pruned to eliminate duplicates Z: 12 12.007 1.571 0.816 0.807 0.818 0.545 CB 1.186 12 residues pruned to eliminate duplicates Z: 11 8.298 1.480 0.586 0.527 0.900 0.500 O 1.210 11 residues pruned to eliminate duplicates Z: 6 6.616 1.740 0.597 0.770 0.600 0.200 O 1.397 6 residues pruned to eliminate duplicates Z: 6 4.775 1.694 0.776 0.603 0.600 0.400 N 1.072 6 residues pruned to eliminate duplicates Z: 7 4.137 1.635 0.630 0.604 0.500 0.167 N 1.149 7 residues pruned to eliminate duplicates Z: 9 7.089 1.585 0.667 0.626 0.750 0.250 N 1.123 9 residues pruned to eliminate duplicates Z: 14 8.225 1.523 0.711 0.666 0.692 0.231 N 1.084 13 residues pruned to eliminate duplicates Z: 6 2.132 1.623 0.939 0.293 0.600 0.400 CB 0.637 Z: 6 4.447 1.977 0.489 0.427 1.000 0.400 CB 0.729 12 residues pruned to eliminate duplicates Z: 8 5.305 1.869 0.459 0.440 0.714 0.143 CB 1.095 8 residues pruned to eliminate duplicates Z: 7 5.431 2.016 0.486 0.486 1.000 0.500 CB 0.750 Z: 10 5.960 1.673 0.395 0.707 0.778 0.556 CB 0.907 10 residues pruned to eliminate duplicates Z: 7 4.008 1.716 0.303 0.401 0.833 0.500 CA 0.975 7 residues pruned to eliminate duplicates Z: 8 4.065 1.638 0.272 0.500 0.857 0.429 CB 0.860 8 residues pruned to eliminate duplicates Z: 7 6.588 1.778 0.462 0.437 1.000 0.667 N 1.104 7 residues pruned to eliminate duplicates Z: 13 8.104 1.754 0.468 0.384 0.833 0.583 CB 1.234 13 residues pruned to eliminate duplicates Z: 12 7.232 1.710 0.549 0.395 0.909 0.455 CB 1.011 12 residues pruned to eliminate duplicates Z: 16 6.129 1.638 0.360 0.504 0.800 0.467 CB 0.885 16 residues pruned to eliminate duplicates Z: 11 11.054 1.801 1.107 0.628 0.800 0.700 CB 1.021 12 residues pruned to eliminate duplicates Z: 10 12.163 1.809 0.574 0.788 1.000 0.778 CB 1.106 10 residues pruned to eliminate duplicates Z: 7 2.259 1.362 0.165 0.452 0.667 0.500 N 0.917 Z: 10 10.793 1.811 0.579 0.795 1.000 0.667 CB 0.971 17 residues pruned to eliminate duplicates Z: 15 18.567 1.816 0.670 0.667 0.929 0.714 O 1.510 15 residues pruned to eliminate duplicates Z: 6 4.417 1.442 0.345 0.476 1.000 1.000 CB 1.043 6 residues pruned to eliminate duplicates Z: 22 12.847 1.684 0.652 0.472 0.762 0.571 CB 1.360 15 residues pruned to eliminate duplicates Z: 9 4.370 1.506 0.544 0.591 0.750 0.250 N 0.812 9 residues pruned to eliminate duplicates Z: 23 10.652 1.742 0.575 0.368 0.773 0.500 CB 1.234 23 residues pruned to eliminate duplicates Z: 7 2.867 1.542 0.651 0.188 0.667 0.167 CB 1.002 Z: 14 14.252 1.604 0.609 0.790 1.000 0.615 CB 1.187 21 residues pruned to eliminate duplicates Z: 13 14.877 1.655 0.519 0.843 1.000 0.833 CB 1.272 13 residues pruned to eliminate duplicates Z: 11 12.305 1.609 0.786 0.765 0.900 0.700 CB 1.189 11 residues pruned to eliminate duplicates Z: 11 8.143 1.725 0.332 0.533 0.900 0.700 N 1.205 11 residues pruned to eliminate duplicates Z: 15 10.132 1.600 0.458 0.668 0.929 0.714 CB 1.070 15 residues pruned to eliminate duplicates Z: 12 8.763 1.635 0.494 0.695 0.818 0.636 CB 1.106 12 residues pruned to eliminate duplicates Z: 13 10.173 1.718 0.619 0.664 0.833 0.667 CB 1.088 13 residues pruned to eliminate duplicates Z: 8 6.247 1.940 0.224 0.427 1.000 0.429 CB 1.072 7 residues pruned to eliminate duplicates Z: 6 3.537 1.331 0.679 0.487 0.800 0.800 CB 0.897 6 residues pruned to eliminate duplicates Z: 10 5.021 1.881 0.217 0.577 0.778 0.667 CB 0.873 10 residues pruned to eliminate duplicates Z: 8 8.487 1.854 0.500 0.707 0.857 0.571 CB 1.115 8 residues pruned to eliminate duplicates Z: 10 6.548 1.703 0.384 0.651 0.889 0.778 CB 0.905 10 residues pruned to eliminate duplicates Z: 16 9.445 1.718 0.575 0.640 0.733 0.400 CB 1.078 11 residues pruned to eliminate duplicates Z: 10 9.025 1.718 0.736 0.819 1.000 0.556 CB 0.765 10 residues pruned to eliminate duplicates Z: 7 3.425 1.499 0.786 0.475 0.667 0.333 N 0.804 7 residues pruned to eliminate duplicates Z: 9 2.183 1.612 0.386 0.463 0.625 0.375 CB 0.574 9 residues pruned to eliminate duplicates Z: 12 3.723 1.676 0.083 0.329 0.727 0.182 CB 1.026 12 residues pruned to eliminate duplicates Z: 16 4.115 1.721 0.333 0.351 0.600 0.200 CB 0.907 15 residues pruned to eliminate duplicates Z: 11 6.074 1.527 0.646 0.525 0.800 0.300 N 0.932 22 residues pruned to eliminate duplicates Z: 7 2.930 1.470 0.277 0.517 1.000 0.667 CB 0.627 7 residues pruned to eliminate duplicates Z: 11 8.739 1.694 0.699 0.678 0.900 0.700 CB 0.905 5 residues pruned to eliminate duplicates Z: 7 4.589 1.694 0.839 0.764 0.833 0.333 CB 0.571 7 residues pruned to eliminate duplicates Z: 27 6.518 1.608 0.440 0.308 0.769 0.346 CB 0.888 27 residues pruned to eliminate duplicates Z: 6 3.106 1.748 0.764 0.628 0.600 0.600 CB 0.666 6 residues pruned to eliminate duplicates Z: 6 2.878 1.563 0.813 0.397 0.600 0.200 N 0.843 6 residues pruned to eliminate duplicates 6 1.299 1.743 0.037 0.324 0.400 0.200 N 0.975 ? Z: 10 6.710 1.804 0.419 0.535 0.778 0.333 CB 1.085 6 residues pruned to eliminate duplicates Z: 15 13.405 1.776 0.553 0.718 0.929 0.286 O 1.148 15 residues pruned to eliminate duplicates Z: 9 3.713 1.832 -0.075 0.328 0.875 0.250 CB 1.069 9 residues pruned to eliminate duplicates Z: 13 13.755 1.897 0.298 0.649 0.917 0.667 CB 1.530 13 residues pruned to eliminate duplicates Z: 16 10.368 1.802 0.377 0.563 0.800 0.400 CB 1.269 16 residues pruned to eliminate duplicates Z: 14 12.727 1.841 0.491 0.551 0.846 0.615 CB 1.446 14 residues pruned to eliminate duplicates Z: 12 17.577 1.963 0.624 0.718 0.909 0.455 CB 1.501 19 residues pruned to eliminate duplicates Z: 14 16.590 1.840 0.514 0.795 0.923 0.308 CB 1.382 18 residues pruned to eliminate duplicates Z: 15 18.819 1.851 0.725 0.825 0.929 0.643 CB 1.281 13 residues pruned to eliminate duplicates Z: 15 18.518 1.804 0.726 0.815 1.000 0.500 CB 1.208 15 residues pruned to eliminate duplicates Z: 13 10.969 1.787 0.558 0.593 0.833 0.500 N 1.248 11 residues pruned to eliminate duplicates Z: 16 15.870 1.793 0.511 0.826 0.800 0.533 N 1.426 15 residues pruned to eliminate duplicates Z: 15 14.700 1.706 0.511 0.837 0.929 0.786 N 1.227 14 residues pruned to eliminate duplicates Z: 18 14.169 1.748 0.455 0.812 0.882 0.471 CB 1.167 18 residues pruned to eliminate duplicates Z: 18 11.393 1.708 0.662 0.620 0.765 0.647 N 1.137 18 residues pruned to eliminate duplicates Z: 16 10.649 1.736 0.406 0.631 0.800 0.600 N 1.245 16 residues pruned to eliminate duplicates Z: 17 6.375 1.528 0.808 0.315 0.750 0.312 CB 0.943 17 residues pruned to eliminate duplicates Z: 6 5.086 1.600 0.481 0.345 0.800 0.400 N 1.420 Z: 6 2.747 1.422 0.796 0.240 0.800 0.000 CB 0.813 6 residues pruned to eliminate duplicates Z: 13 11.173 1.788 0.458 0.419 1.000 0.583 CB 1.346 20 residues pruned to eliminate duplicates Z: 6 2.855 1.295 0.429 0.379 1.000 0.600 O 0.785 6 residues pruned to eliminate duplicates Z: 12 9.255 1.825 0.419 0.430 0.818 0.545 CB 1.415 12 residues pruned to eliminate duplicates Z: 9 4.854 1.539 0.418 0.610 0.750 0.250 CB 0.945 6 residues pruned to eliminate duplicates Z: 10 6.747 1.572 0.650 0.796 0.667 0.333 CB 1.004 10 residues pruned to eliminate duplicates Z: 9 7.786 1.663 0.441 0.631 1.000 0.375 CB 1.016 9 residues pruned to eliminate duplicates Z: 8 3.126 1.550 0.215 0.519 0.714 0.571 CB 0.862 8 residues pruned to eliminate duplicates Z: 9 6.564 1.652 0.306 0.745 1.000 0.625 CB 0.864 9 residues pruned to eliminate duplicates Z: 8 9.718 1.759 0.641 0.785 0.714 0.000 N 1.387 8 residues pruned to eliminate duplicates Z: 9 7.111 1.656 0.365 0.748 0.875 0.625 CB 1.019 9 residues pruned to eliminate duplicates Z: 10 4.451 1.488 0.379 0.551 0.889 0.444 CB 0.774 8 residues pruned to eliminate duplicates Z: 9 6.025 1.383 0.744 0.713 0.875 0.375 N 0.832 9 residues pruned to eliminate duplicates Z: 10 7.227 1.559 0.839 0.503 0.778 0.444 N 1.078 11 residues pruned to eliminate duplicates Z: 15 8.868 1.538 0.272 0.818 0.857 0.714 CB 1.073 14 residues pruned to eliminate duplicates Z: 13 14.524 1.708 0.506 0.858 1.000 0.833 CB 1.201 14 residues pruned to eliminate duplicates Z: 13 12.586 1.655 0.575 0.804 1.000 0.750 CB 1.069 13 residues pruned to eliminate duplicates Z: 13 11.334 1.698 0.276 0.882 1.000 0.917 CB 1.092 13 residues pruned to eliminate duplicates Z: 9 7.319 1.434 0.270 0.668 1.000 0.750 CB 1.217 9 residues pruned to eliminate duplicates Z: 12 7.428 1.774 0.478 0.536 0.818 0.636 CB 1.008 12 residues pruned to eliminate duplicates Z: 9 5.231 1.708 0.249 0.571 0.875 0.625 CB 0.925 9 residues pruned to eliminate duplicates Z: 11 9.528 1.694 0.682 0.668 0.700 0.600 CB 1.293 11 residues pruned to eliminate duplicates Z: 14 6.026 1.644 0.681 0.469 0.615 0.462 CB 1.014 14 residues pruned to eliminate duplicates Z: 15 4.732 1.643 0.249 0.329 0.786 0.357 CB 0.947 15 residues pruned to eliminate duplicates Z: 10 9.852 1.748 0.536 0.769 0.889 0.556 CB 1.084 10 residues pruned to eliminate duplicates Z: 12 6.473 1.755 0.287 0.544 0.727 0.636 CB 1.139 12 residues pruned to eliminate duplicates Z: 17 9.684 1.761 0.148 0.552 0.938 0.625 CB 1.214 16 residues pruned to eliminate duplicates Z: 10 8.879 1.596 0.306 0.634 1.000 0.556 CB 1.252 10 residues pruned to eliminate duplicates Z: 18 11.020 1.761 0.394 0.613 0.882 0.588 CB 1.109 18 residues pruned to eliminate duplicates Z: 19 9.051 1.723 0.361 0.508 0.833 0.500 CB 1.083 19 residues pruned to eliminate duplicates Z: 8 8.101 1.761 0.161 0.723 1.000 0.714 CB 1.224 8 residues pruned to eliminate duplicates Z: 6 2.725 1.495 0.355 0.356 1.000 0.600 CB 0.702 6 residues pruned to eliminate duplicates Z: 11 6.922 1.633 0.292 0.554 0.900 0.500 CB 1.094 8 residues pruned to eliminate duplicates Z: 10 5.352 1.523 0.392 0.749 0.889 0.778 CB 0.758 10 residues pruned to eliminate duplicates Z: 28 13.517 1.787 0.540 0.473 0.852 0.444 CB 1.141 28 residues pruned to eliminate duplicates Z: 29 14.945 1.817 0.661 0.486 0.750 0.500 CB 1.265 29 residues pruned to eliminate duplicates Z: 19 13.255 1.813 0.613 0.504 0.833 0.500 CB 1.277 19 residues pruned to eliminate duplicates Z: 29 12.239 1.812 0.402 0.420 0.786 0.464 CB 1.259 29 residues pruned to eliminate duplicates Z: 15 6.871 1.945 0.706 0.256 0.571 0.143 CB 1.281 15 residues pruned to eliminate duplicates Z: 9 5.527 2.029 0.396 0.294 0.625 0.375 CB 1.390 9 residues pruned to eliminate duplicates Z: 16 10.491 2.027 0.586 0.505 0.733 0.600 CB 1.144 16 residues pruned to eliminate duplicates Z: 16 10.550 2.013 0.534 0.514 0.733 0.667 CB 1.186 10 residues pruned to eliminate duplicates Z: 6 2.036 1.350 0.416 0.289 0.600 0.200 CA 1.006 Z: 8 3.990 1.424 0.148 0.467 0.857 0.714 N 1.112 8 residues pruned to eliminate duplicates Z: 13 7.806 1.801 0.850 0.445 0.667 0.500 CB 1.074 13 residues pruned to eliminate duplicates Z: 9 6.615 1.903 0.479 0.465 0.625 0.625 N 1.377 9 residues pruned to eliminate duplicates Z: 31 16.929 1.793 0.578 0.458 0.900 0.600 CB 1.266 31 residues pruned to eliminate duplicates Z: 7 3.662 1.542 0.324 0.408 0.667 0.500 CB 1.209 Z: 10 8.592 1.695 0.411 0.712 0.889 0.778 CB 1.112 8 residues pruned to eliminate duplicates Z: 10 7.308 1.626 0.311 0.734 0.889 0.889 CB 1.042 10 residues pruned to eliminate duplicates Z: 20 14.249 1.687 0.650 0.531 1.000 0.632 CB 1.139 18 residues pruned to eliminate duplicates Z: 10 10.216 1.691 0.486 0.876 0.889 0.778 CB 1.108 10 residues pruned to eliminate duplicates Z: 22 11.424 1.756 0.554 0.487 0.810 0.667 CB 1.143 22 residues pruned to eliminate duplicates Z: 14 10.508 1.813 0.342 0.573 0.923 0.615 CB 1.210 14 residues pruned to eliminate duplicates Z: 20 12.982 1.807 0.521 0.554 0.947 0.579 CB 1.086 20 residues pruned to eliminate duplicates Z: 25 9.554 1.694 0.375 0.381 0.833 0.542 CB 1.140 25 residues pruned to eliminate duplicates Z: 22 15.119 1.755 0.695 0.499 0.905 0.667 CB 1.228 22 residues pruned to eliminate duplicates Z: 10 7.107 1.788 0.404 0.603 0.889 0.556 CB 0.963 10 residues pruned to eliminate duplicates Z: 22 14.893 1.786 0.601 0.529 0.952 0.714 CB 1.160 22 residues pruned to eliminate duplicates Z: 32 19.549 1.914 0.563 0.543 0.935 0.613 CB 1.203 37 residues pruned to eliminate duplicates Z: 6 3.029 1.395 0.475 0.166 1.000 0.200 CA 0.989 6 residues pruned to eliminate duplicates Z: 12 4.978 1.781 0.518 0.156 0.818 0.455 CB 1.034 12 residues pruned to eliminate duplicates Z: 24 8.680 1.737 0.406 0.286 0.739 0.391 N 1.275 24 residues pruned to eliminate duplicates Z: 9 4.971 1.895 0.315 0.185 0.875 0.375 CB 1.178 9 residues pruned to eliminate duplicates Z: 23 16.504 1.918 0.703 0.509 0.818 0.636 CB 1.305 23 residues pruned to eliminate duplicates Z: 28 20.845 1.933 0.733 0.605 0.963 0.704 CB 1.125 28 residues pruned to eliminate duplicates Z: 28 14.572 1.889 0.464 0.533 0.889 0.593 CB 1.104 28 residues pruned to eliminate duplicates Z: 33 17.927 1.902 0.609 0.527 0.906 0.656 CB 1.113 33 residues pruned to eliminate duplicates Z: 36 21.671 1.852 0.715 0.551 0.943 0.657 CB 1.163 38 residues pruned to eliminate duplicates Z: 30 17.347 1.856 0.528 0.553 0.931 0.690 CB 1.159 30 residues pruned to eliminate duplicates Z: 29 21.290 1.873 0.816 0.574 0.929 0.714 CB 1.186 29 residues pruned to eliminate duplicates Z: 21 14.104 1.981 0.611 0.492 0.900 0.550 CB 1.107 21 residues pruned to eliminate duplicates Z: 26 12.377 1.870 0.452 0.448 0.920 0.560 CB 1.045 26 residues pruned to eliminate duplicates Z: 14 11.957 2.049 0.681 0.438 0.923 0.538 CB 1.112 14 residues pruned to eliminate duplicates Z: 18 13.501 2.021 0.666 0.467 0.882 0.471 CB 1.140 18 residues pruned to eliminate duplicates Z: 7 3.292 1.828 -0.023 0.364 0.667 0.333 CB 1.306 7 residues pruned to eliminate duplicates Z: 36 18.344 1.838 0.663 0.540 0.914 0.686 CB 1.067 36 residues pruned to eliminate duplicates Z: 35 18.579 1.833 0.632 0.515 0.941 0.559 CB 1.115 35 residues pruned to eliminate duplicates Z: 12 5.166 1.663 0.423 0.405 0.818 0.273 CB 0.889 12 residues pruned to eliminate duplicates Z: 8 8.556 1.615 0.621 0.669 1.000 0.857 CB 1.057 7 residues pruned to eliminate duplicates Z: 9 5.795 1.468 0.380 0.848 1.000 0.500 CB 0.750 9 residues pruned to eliminate duplicates Z: 7 5.367 1.725 0.647 0.538 0.833 0.333 CB 0.892 7 residues pruned to eliminate duplicates Z: 11 4.514 1.689 -0.015 0.413 0.900 0.600 CB 1.044 11 residues pruned to eliminate duplicates Z: 34 14.931 1.913 0.419 0.445 0.909 0.515 CB 1.114 35 residues pruned to eliminate duplicates Z: 12 5.696 1.684 0.109 0.326 0.909 0.545 CB 1.224 11 residues pruned to eliminate duplicates Z: 40 14.386 1.833 0.409 0.446 0.923 0.513 CB 1.022 40 residues pruned to eliminate duplicates Z: 12 5.228 1.743 0.289 0.391 0.909 0.273 CB 0.866 12 residues pruned to eliminate duplicates Z: 13 4.085 1.682 0.280 0.375 0.750 0.583 CB 0.835 13 residues pruned to eliminate duplicates Z: 14 4.686 1.558 0.078 0.457 0.769 0.308 CB 1.051 28 residues pruned to eliminate duplicates Z: 6 2.989 1.445 0.396 0.342 0.800 0.400 CB 0.984 9 residues pruned to eliminate duplicates Z: 7 4.246 1.293 0.887 0.357 0.833 0.333 O 0.995 7 residues pruned to eliminate duplicates Z: 7 2.384 1.550 0.241 0.141 0.667 0.333 N 1.184 3 residues pruned to eliminate duplicates 429 residues left after pruning, divided into chains as follows: A: 11 B: 12 C: 6 D: 12 E: 8 F: 6 G: 7 H: 10 I: 7 J: 8 K: 8 L: 19 M: 16 N: 21 O: 32 P: 26 Q: 23 R: 6 S: 13 T: 11 U: 20 V: 19 W: 14 X: 24 Y: 15 Z: 53 Z: 7 Z: 15 CC for partial structure against native data = 21.06 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.468, Connect. = 0.697 for dens.mod. cycle 1 = 0.300, Contrast = 0.539, Connect. = 0.721 for dens.mod. cycle 2 = 0.300, Contrast = 0.597, Connect. = 0.749 for dens.mod. cycle 3 = 0.300, Contrast = 0.598, Connect. = 0.752 for dens.mod. cycle 4 = 0.300, Contrast = 0.601, Connect. = 0.756 for dens.mod. cycle 5 = 0.300, Contrast = 0.602, Connect. = 0.759 for dens.mod. cycle 6 = 0.300, Contrast = 0.604, Connect. = 0.761 for dens.mod. cycle 7 = 0.300, Contrast = 0.604, Connect. = 0.763 for dens.mod. cycle 8 = 0.300, Contrast = 0.605, Connect. = 0.765 for dens.mod. cycle 9 = 0.300, Contrast = 0.604, Connect. = 0.766 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3023 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 708 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 6.214 2.056 0.223 0.290 0.818 0.364 CB 1.153 B: 8 12.691 1.782 0.439 0.824 1.000 0.857 CB 1.413 C: 10 13.249 1.883 0.310 0.880 1.000 0.667 CB 1.298 D: 18 7.369 1.837 0.236 0.496 0.765 0.647 CB 1.034 E: 9 10.873 2.036 0.163 0.691 1.000 0.625 CB 1.363 F: 7 6.928 2.080 -0.095 0.827 1.000 1.000 CB 1.132 7 residues pruned to eliminate duplicates G: 16 11.670 2.011 0.579 0.517 0.933 0.667 CB 1.000 H: 22 9.869 1.826 0.539 0.414 0.905 0.524 CB 0.927 15 residues pruned to eliminate duplicates I: 13 11.408 1.687 0.449 0.794 1.000 0.667 CB 1.041 10 residues pruned to eliminate duplicates J: 16 14.052 1.816 0.607 0.842 0.933 0.533 CB 0.992 K: 12 12.462 1.902 0.493 0.780 0.818 0.636 CB 1.263 11 residues pruned to eliminate duplicates L: 15 5.836 1.861 0.353 0.360 0.714 0.286 CB 1.009 M: 6 2.807 1.519 0.659 0.358 0.800 0.400 CB 0.726 N: 14 8.411 1.819 0.352 0.404 0.692 0.385 CB 1.515 O: 10 6.751 1.843 0.144 0.487 0.778 0.444 CB 1.390 P: 8 6.932 1.977 0.063 0.612 0.714 0.571 CB 1.570 8 residues pruned to eliminate duplicates Q: 13 8.335 1.955 0.419 0.445 0.917 0.667 CB 1.001 13 residues pruned to eliminate duplicates R: 6 3.185 1.421 0.480 0.564 0.800 0.600 CB 0.796 S: 28 10.504 1.701 0.457 0.410 0.815 0.444 CB 1.100 T: 6 8.449 1.950 0.539 0.820 1.000 0.800 CB 0.954 U: 9 5.682 1.514 0.233 0.849 0.750 0.625 O 1.064 V: 7 3.063 1.679 0.289 0.387 0.667 0.500 CB 0.977 W: 6 6.590 1.868 0.165 0.760 1.000 1.000 CB 1.074 X: 14 15.959 1.853 0.436 0.825 1.000 0.538 CB 1.255 Y: 6 2.538 1.709 -0.003 0.313 0.800 0.400 CB 1.024 5 residues pruned to eliminate duplicates Z: 12 8.024 1.849 0.148 0.597 0.818 0.545 CB 1.270 12 residues pruned to eliminate duplicates Z: 8 7.155 1.936 0.199 0.509 0.857 0.571 N 1.347 8 residues pruned to eliminate duplicates Z: 11 5.153 1.833 0.898 0.662 0.600 0.400 CB 0.672 11 residues pruned to eliminate duplicates Z: 6 5.203 1.971 0.321 0.891 1.000 1.000 CB 0.642 Z: 6 5.243 1.779 0.566 0.641 0.800 0.600 CB 0.922 Z: 7 4.103 1.642 0.259 0.654 0.667 0.333 N 1.054 7 residues pruned to eliminate duplicates Z: 8 5.733 1.796 0.156 0.465 0.857 0.143 CB 1.262 Z: 9 4.108 1.514 0.623 0.350 0.750 0.625 CB 0.927 Z: 15 8.421 1.878 0.618 0.430 0.643 0.643 CB 1.240 10 residues pruned to eliminate duplicates Z: 10 4.109 1.826 0.242 0.373 0.778 0.333 CB 0.889 10 residues pruned to eliminate duplicates Z: 12 7.580 1.689 0.085 0.869 1.000 0.818 CB 0.911 Z: 13 7.538 1.760 0.513 0.586 0.667 0.500 CB 1.128 Z: 6 4.141 1.457 0.112 0.644 0.800 0.600 N 1.249 Z: 12 5.015 1.800 0.108 0.462 0.727 0.455 CB 1.083 Z: 15 15.216 1.731 0.480 0.830 0.929 0.714 O 1.286 14 residues pruned to eliminate duplicates Z: 9 7.842 1.854 0.185 0.563 0.875 0.625 CB 1.356 9 residues pruned to eliminate duplicates Z: 11 11.647 1.724 0.792 0.528 0.800 0.800 CB 1.450 Z: 6 5.031 1.504 0.673 0.657 0.800 0.600 CB 0.966 Z: 7 11.756 1.727 0.479 0.880 1.000 0.833 CB 1.361 Z: 21 13.478 1.766 0.458 0.827 0.900 0.750 CB 0.981 16 residues pruned to eliminate duplicates Z: 10 6.159 1.677 0.301 0.406 0.889 0.333 CB 1.168 10 residues pruned to eliminate duplicates Z: 16 5.456 1.471 0.508 0.127 0.800 0.200 N 1.266 Z: 9 6.252 1.818 0.000 0.407 1.000 0.375 CB 1.341 Z: 18 8.839 1.936 0.431 0.438 0.882 0.529 CB 0.934 17 residues pruned to eliminate duplicates Z: 12 11.608 1.880 0.470 0.569 0.909 0.636 N 1.303 13 residues pruned to eliminate duplicates Z: 7 2.814 1.172 0.301 0.472 1.000 0.500 CB 0.775 7 residues pruned to eliminate duplicates Z: 7 7.402 1.452 0.640 0.800 1.000 0.667 N 0.976 Z: 6 5.635 1.785 0.055 0.880 1.000 1.000 CB 0.969 6 residues pruned to eliminate duplicates Z: 9 9.559 1.760 0.468 0.847 1.000 0.875 CB 0.971 8 residues pruned to eliminate duplicates Z: 12 5.161 1.793 0.274 0.472 0.818 0.636 CB 0.857 9 residues pruned to eliminate duplicates Z: 6 7.119 1.994 0.658 0.751 1.000 0.800 CB 0.770 Z: 6 2.731 1.791 0.173 0.530 0.800 0.600 CB 0.706 4 residues pruned to eliminate duplicates Z: 6 3.960 1.530 0.758 0.293 0.800 0.600 CB 1.037 Z: 7 4.766 1.706 0.060 0.356 0.833 0.333 CB 1.509 Z: 7 4.360 1.655 0.463 0.601 0.833 0.667 CB 0.801 5 residues pruned to eliminate duplicates Z: 9 13.131 1.619 0.852 0.725 1.000 0.625 CB 1.264 Z: 7 5.342 1.655 0.070 0.702 0.833 0.667 CB 1.230 7 residues pruned to eliminate duplicates Z: 6 4.846 1.826 0.153 0.617 1.000 0.800 CB 0.922 Z: 11 4.235 1.511 0.740 0.415 0.700 0.600 CB 0.795 Z: 19 8.971 1.715 0.569 0.464 0.667 0.500 CB 1.223 9 residues pruned to eliminate duplicates Z: 7 5.065 1.678 0.088 0.485 1.000 0.833 CB 1.149 6 1.692 1.550 0.212 0.430 0.600 0.400 N 0.722 ? Z: 11 8.095 1.738 0.346 0.753 1.000 0.400 CB 0.873 Z: 20 16.245 1.785 0.274 0.817 0.895 0.526 CB 1.391 15 residues pruned to eliminate duplicates Z: 9 2.518 1.643 0.376 0.238 0.625 0.375 CB 0.854 8 residues pruned to eliminate duplicates Z: 25 10.837 1.726 0.298 0.456 0.833 0.458 CB 1.239 25 residues pruned to eliminate duplicates Z: 12 13.172 1.909 0.537 0.821 0.727 0.273 CB 1.408 12 residues pruned to eliminate duplicates Z: 10 9.602 1.840 0.381 0.811 1.000 0.778 CB 0.961 Z: 12 9.196 1.658 0.413 0.814 0.909 0.818 CB 0.991 12 residues pruned to eliminate duplicates Z: 15 10.987 1.858 0.532 0.822 0.714 0.500 CB 1.093 15 residues pruned to eliminate duplicates Z: 10 5.300 1.714 0.461 0.437 0.778 0.667 CB 0.968 Z: 11 7.487 1.870 0.127 0.653 0.900 0.800 CB 1.082 Z: 14 13.452 1.714 0.537 0.846 1.000 0.769 CB 1.052 10 residues pruned to eliminate duplicates Z: 8 5.426 1.268 0.272 0.848 1.000 1.000 N 0.943 7 residues pruned to eliminate duplicates Z: 15 6.392 1.767 0.296 0.364 0.857 0.429 CB 1.007 15 residues pruned to eliminate duplicates Z: 9 8.133 1.899 0.407 0.522 0.875 0.750 CB 1.203 Z: 13 5.664 1.722 0.369 0.315 0.833 0.417 CB 1.021 Z: 19 4.955 1.671 0.406 0.430 0.722 0.444 CB 0.740 Z: 6 2.271 1.309 0.579 0.458 0.800 0.600 CB 0.641 Z: 8 3.805 1.776 0.444 0.469 0.714 0.571 CB 0.810 Z: 10 8.629 1.633 0.237 0.873 1.000 0.889 CB 1.037 Z: 10 2.413 1.712 0.160 0.255 0.778 0.556 CB 0.690 Z: 8 7.390 1.812 0.390 0.534 0.857 0.429 N 1.251 8 residues pruned to eliminate duplicates Z: 7 5.211 1.679 0.382 0.547 0.667 0.667 CB 1.314 7 residues pruned to eliminate duplicates Z: 6 3.690 1.841 0.018 0.834 1.000 1.000 CB 0.660 Z: 7 4.433 1.802 0.293 0.443 0.833 0.500 N 0.988 Z: 16 4.779 1.815 0.242 0.259 0.667 0.267 CB 1.082 21 residues pruned to eliminate duplicates Z: 6 3.657 1.561 0.446 0.443 0.800 0.600 CB 0.961 Z: 9 3.743 1.662 0.676 0.237 0.625 0.375 N 1.032 Z: 9 5.652 1.791 0.873 0.276 0.750 0.375 CB 1.023 9 residues pruned to eliminate duplicates Z: 6 7.321 1.642 0.179 0.813 1.000 0.800 CB 1.288 Z: 6 4.743 1.520 0.589 0.585 0.800 0.400 N 1.012 Z: 6 3.474 1.515 0.801 0.277 0.600 0.400 CB 1.222 Z: 9 5.828 1.611 0.296 0.472 0.875 0.625 CB 1.161 Z: 13 6.818 1.731 0.635 0.515 0.667 0.583 CB 1.028 Z: 6 5.328 1.373 0.258 0.741 1.000 1.000 O 1.112 6 residues pruned to eliminate duplicates Z: 6 9.661 1.739 0.524 0.682 1.000 1.000 CB 1.380 6 residues pruned to eliminate duplicates Z: 6 2.380 1.527 0.177 0.369 0.600 0.200 CB 1.136 6 residues pruned to eliminate duplicates Z: 9 5.803 1.657 0.223 0.535 0.875 0.625 CB 1.117 Z: 7 8.016 1.721 0.469 0.836 1.000 0.667 CB 0.969 6 residues pruned to eliminate duplicates Z: 14 9.396 1.619 0.655 0.618 0.769 0.462 CB 1.131 14 residues pruned to eliminate duplicates Z: 7 4.936 1.614 0.349 0.417 0.833 0.667 C 1.211 Z: 8 4.164 1.486 0.473 0.496 0.857 0.714 O 0.842 Z: 10 2.674 1.530 0.328 0.284 0.889 0.444 CB 0.630 6 residues pruned to eliminate duplicates Z: 10 5.821 1.507 0.505 0.553 0.889 0.444 N 0.914 Z: 6 6.786 1.755 0.383 0.364 1.000 0.600 N 1.446 6 residues pruned to eliminate duplicates Z: 18 7.557 1.666 0.198 0.515 0.882 0.529 CB 1.026 18 residues pruned to eliminate duplicates Z: 6 8.410 1.874 0.073 0.845 1.000 0.600 CB 1.392 6 residues pruned to eliminate duplicates Z: 6 3.912 1.893 -0.096 0.642 0.800 0.800 CB 1.119 Z: 6 2.017 1.510 0.505 0.518 0.600 0.600 CB 0.650 Z: 10 3.222 1.698 0.138 0.354 0.667 0.333 CB 0.976 Z: 21 11.066 1.785 0.368 0.766 0.800 0.550 CB 1.001 21 residues pruned to eliminate duplicates Z: 10 7.198 1.731 0.660 0.370 0.778 0.556 O 1.235 Z: 9 7.498 1.761 0.254 0.502 0.875 0.500 O 1.370 8 residues pruned to eliminate duplicates Z: 10 8.668 1.718 0.184 0.786 1.000 0.778 CB 1.105 7 residues pruned to eliminate duplicates Z: 6 3.906 1.556 0.527 0.497 0.800 0.600 CB 0.922 Z: 9 6.462 1.807 0.279 0.823 1.000 0.875 CB 0.748 9 residues pruned to eliminate duplicates Z: 8 2.248 1.468 0.279 0.261 0.714 0.429 CB 0.832 8 residues pruned to eliminate duplicates Z: 11 3.761 1.753 0.132 0.518 0.900 0.700 CB 0.654 11 residues pruned to eliminate duplicates Z: 6 5.319 1.709 0.319 0.674 0.800 0.800 CB 1.124 6 residues pruned to eliminate duplicates Z: 6 6.498 1.748 0.249 0.853 1.000 1.000 CB 0.984 Z: 15 11.615 1.700 0.491 0.837 0.929 0.714 CB 0.987 14 residues pruned to eliminate duplicates Z: 12 3.533 1.532 0.440 0.269 0.636 0.273 CB 0.986 Z: 6 3.720 1.395 0.512 0.654 1.000 0.400 CB 0.683 Z: 10 8.820 1.657 0.612 0.829 0.889 0.556 CB 0.932 19 residues pruned to eliminate duplicates Z: 11 4.979 1.690 0.177 0.442 0.800 0.500 CB 1.050 10 residues pruned to eliminate duplicates Z: 6 2.583 1.526 0.152 0.420 0.600 0.200 N 1.190 Z: 11 4.637 1.677 -0.024 0.533 0.800 0.500 CB 1.084 Z: 8 7.396 1.879 0.162 0.677 0.857 0.714 CB 1.270 8 residues pruned to eliminate duplicates Z: 30 16.562 1.837 0.724 0.476 0.897 0.586 CB 1.110 20 residues pruned to eliminate duplicates Z: 8 11.767 1.702 0.710 0.913 1.000 0.857 CB 1.081 7 residues pruned to eliminate duplicates Z: 8 5.516 1.603 0.433 0.544 1.000 0.714 CB 0.869 Z: 20 18.274 1.778 0.544 0.839 1.000 0.526 CB 1.141 20 residues pruned to eliminate duplicates Z: 6 3.169 1.223 0.826 0.594 0.800 0.600 N 0.725 Z: 8 3.455 1.440 0.301 0.305 0.714 0.286 CB 1.211 Z: 10 9.001 1.756 0.253 0.719 1.000 0.778 CB 1.118 13 residues pruned to eliminate duplicates Z: 23 13.236 1.788 0.359 0.823 0.864 0.773 CB 1.016 23 residues pruned to eliminate duplicates Z: 8 6.689 1.744 0.296 0.501 0.857 0.571 CB 1.304 8 residues pruned to eliminate duplicates Z: 14 5.876 1.640 0.315 0.554 0.846 0.385 CB 0.847 15 residues pruned to eliminate duplicates Z: 7 2.585 1.498 0.306 0.211 0.833 0.500 CB 0.910 Z: 6 5.906 1.723 0.543 0.505 0.800 0.600 CB 1.235 Z: 8 7.369 1.854 0.783 0.451 0.714 0.571 N 1.240 8 residues pruned to eliminate duplicates Z: 8 3.966 1.391 0.394 0.349 0.857 0.429 CB 1.063 8 residues pruned to eliminate duplicates Z: 14 3.999 1.506 0.677 0.265 0.615 0.308 CB 0.933 15 residues pruned to eliminate duplicates Z: 9 4.136 1.640 0.178 0.779 0.875 0.750 CB 0.676 Z: 7 2.766 1.527 0.115 0.399 0.833 0.167 CB 0.886 Z: 10 6.241 1.722 0.248 0.716 1.000 0.778 CB 0.796 10 residues pruned to eliminate duplicates Z: 8 5.047 1.713 0.743 0.802 1.000 0.714 CB 0.491 8 residues pruned to eliminate duplicates Z: 6 5.597 1.612 0.403 0.502 1.000 0.400 N 1.105 Z: 7 9.020 1.815 0.211 0.886 1.000 1.000 CB 1.208 5 residues pruned to eliminate duplicates Z: 8 13.116 1.891 0.586 0.692 1.000 0.714 CB 1.387 9 residues pruned to eliminate duplicates Z: 8 8.195 1.693 0.768 0.589 0.857 0.714 CB 1.109 8 residues pruned to eliminate duplicates Z: 7 6.458 1.451 0.334 0.822 1.000 0.500 N 1.031 Z: 7 5.685 1.855 0.162 0.652 0.833 0.500 CB 1.122 Z: 7 6.301 1.885 0.551 0.617 1.000 0.833 CB 0.788 7 residues pruned to eliminate duplicates Z: 6 3.424 1.780 0.071 0.509 1.000 0.600 CB 0.797 7 1.548 1.372 0.019 0.259 0.667 0.500 N 0.893 ? Z: 7 4.529 2.023 0.418 0.615 0.833 0.667 CB 0.694 Z: 7 2.695 1.439 0.429 0.426 0.500 0.333 CA 1.155 Z: 8 2.947 1.426 0.642 0.296 0.714 0.286 CB 0.836 6 1.757 1.787 0.279 0.249 0.600 0.600 CB 0.765 ? Z: 10 7.440 1.572 0.587 0.812 0.889 0.667 CB 0.852 16 residues pruned to eliminate duplicates Z: 7 11.306 1.703 0.664 0.790 1.000 0.500 N 1.263 10 residues pruned to eliminate duplicates Z: 8 7.239 1.939 0.414 0.626 0.857 0.714 CB 1.034 8 residues pruned to eliminate duplicates Z: 10 5.570 1.462 0.268 0.742 0.889 0.778 CB 0.907 10 residues pruned to eliminate duplicates Z: 11 9.144 1.719 0.261 0.786 0.900 0.700 CB 1.153 13 residues pruned to eliminate duplicates Z: 6 3.691 1.667 0.464 0.860 1.000 1.000 CB 0.497 8 1.755 1.369 0.161 0.256 0.857 0.429 CB 0.645 ? Z: 8 12.478 1.699 0.520 0.872 1.000 0.857 O 1.330 8 residues pruned to eliminate duplicates 6 1.471 1.421 -0.175 0.454 1.000 0.800 CB 0.588 ? Z: 6 4.126 1.538 0.322 0.426 0.800 0.600 CB 1.225 Z: 8 5.621 1.414 0.242 0.713 1.000 0.571 CB 0.997 Z: 8 6.878 1.907 0.515 0.649 1.000 0.571 CB 0.783 7 residues pruned to eliminate duplicates Z: 8 5.212 1.547 0.319 0.569 0.857 0.714 CB 1.053 10 residues pruned to eliminate duplicates Z: 6 4.567 1.626 0.141 0.585 1.000 0.800 CB 1.014 Z: 6 3.965 1.559 0.518 0.603 0.800 0.800 CB 0.849 Z: 7 4.774 1.790 0.607 0.234 0.667 0.333 CB 1.385 Z: 14 12.662 1.721 0.777 0.762 0.846 0.538 CB 1.075 14 residues pruned to eliminate duplicates Z: 8 6.131 1.748 0.353 0.830 1.000 0.571 CB 0.736 8 residues pruned to eliminate duplicates Z: 9 3.156 1.606 0.417 0.318 0.625 0.375 N 0.959 9 residues pruned to eliminate duplicates Z: 8 6.785 1.603 0.443 0.458 0.857 0.714 CB 1.349 Z: 8 4.418 1.474 0.836 0.280 0.714 0.286 N 1.107 Z: 12 8.463 1.838 0.435 0.676 0.818 0.636 CB 1.005 12 residues pruned to eliminate duplicates Z: 7 5.823 1.834 0.244 0.621 0.833 0.667 CB 1.115 7 residues pruned to eliminate duplicates Z: 21 18.232 1.773 0.684 0.793 0.950 0.650 CB 1.112 23 residues pruned to eliminate duplicates Z: 6 2.594 1.317 0.292 0.755 0.800 0.600 CB 0.679 5 residues pruned to eliminate duplicates Z: 8 3.930 1.567 0.377 0.323 0.714 0.571 N 1.171 5 residues pruned to eliminate duplicates Z: 6 2.762 1.303 0.695 0.481 0.800 0.800 CB 0.713 Z: 9 3.564 1.600 0.447 0.292 0.750 0.375 CB 0.917 Z: 10 2.998 1.309 0.471 0.269 0.667 0.444 CB 1.012 Z: 13 4.090 1.496 0.129 0.381 0.750 0.250 CB 1.059 8 residues pruned to eliminate duplicates Z: 8 6.323 1.700 0.180 0.751 1.000 1.000 CB 0.953 Z: 6 4.581 1.690 0.087 0.485 1.000 0.600 CB 1.132 4 residues pruned to eliminate duplicates Z: 6 5.520 1.502 0.674 0.457 1.000 0.400 CB 1.025 Z: 6 2.932 1.628 0.065 0.464 1.000 0.600 CB 0.785 Z: 6 3.184 1.686 0.350 0.499 0.600 0.400 CB 1.044 Z: 8 7.214 1.494 0.565 0.584 0.857 0.429 N 1.256 16 residues pruned to eliminate duplicates Z: 10 9.088 1.631 0.455 0.892 1.000 0.667 CB 0.917 8 residues pruned to eliminate duplicates Z: 8 5.075 1.682 0.657 0.800 0.857 0.714 CB 0.618 8 residues pruned to eliminate duplicates Z: 7 5.142 1.625 0.519 0.302 0.833 0.500 CB 1.273 Z: 14 9.554 1.741 0.252 0.677 1.000 0.538 CB 1.033 14 residues pruned to eliminate duplicates Z: 9 11.488 1.873 0.331 0.718 1.000 0.875 CB 1.338 8 residues pruned to eliminate duplicates Z: 11 5.925 1.563 0.212 0.442 0.800 0.500 CB 1.312 10 residues pruned to eliminate duplicates Z: 8 4.910 1.497 0.222 0.838 0.857 0.857 CB 0.885 Z: 9 6.160 1.465 0.457 0.645 0.875 0.625 CB 1.018 9 residues pruned to eliminate duplicates Z: 17 8.769 1.691 0.705 0.520 0.812 0.625 CB 0.918 17 residues pruned to eliminate duplicates Z: 9 5.736 1.775 0.239 0.636 0.750 0.500 CB 1.082 Z: 8 4.357 1.935 0.340 0.272 0.571 0.429 O 1.440 8 residues pruned to eliminate duplicates Z: 6 3.171 1.752 -0.111 0.732 1.000 0.600 CB 0.739 Z: 7 3.209 1.534 0.083 0.345 0.833 0.500 CB 1.120 Z: 7 3.676 1.189 0.701 0.452 0.833 0.500 CB 0.936 Z: 6 3.114 1.270 0.989 0.405 0.800 0.600 CB 0.761 Z: 9 3.668 1.568 -0.142 0.714 1.000 0.625 CB 0.794 9 residues pruned to eliminate duplicates Z: 10 3.631 1.760 0.220 0.404 0.778 0.556 CB 0.801 10 residues pruned to eliminate duplicates Z: 8 9.798 2.028 0.291 0.800 0.857 0.714 CB 1.269 8 residues pruned to eliminate duplicates Z: 15 9.391 1.506 0.895 0.481 0.857 0.714 CB 1.046 15 residues pruned to eliminate duplicates Z: 9 4.636 1.562 0.133 0.363 0.875 0.625 CB 1.225 7 1.631 1.530 0.248 0.407 0.500 0.500 CB 0.769 ? Z: 16 7.161 1.740 0.222 0.483 0.933 0.467 CB 0.947 17 residues pruned to eliminate duplicates Z: 8 2.843 1.511 0.091 0.422 0.571 0.429 N 1.237 Z: 8 2.248 1.075 0.616 0.388 0.857 0.429 CB 0.642 Z: 8 6.099 1.657 0.780 0.417 0.857 0.714 CB 0.995 Z: 9 3.495 1.605 0.228 0.335 0.750 0.500 CB 1.001 Z: 16 4.723 1.486 0.382 0.274 0.733 0.467 CB 1.046 Z: 14 5.371 1.590 0.330 0.381 0.923 0.385 CB 0.867 Z: 8 4.679 1.362 0.561 0.718 0.857 0.571 N 0.797 9 residues pruned to eliminate duplicates Z: 8 6.988 1.733 0.526 0.697 0.857 0.714 CB 0.974 7 residues pruned to eliminate duplicates Z: 9 3.743 1.370 0.412 0.221 0.875 0.500 O 1.084 8 residues pruned to eliminate duplicates Z: 13 7.443 1.651 0.885 0.480 0.583 0.583 CB 1.207 13 residues pruned to eliminate duplicates Z: 11 9.292 1.668 0.541 0.599 1.000 0.700 N 1.040 13 residues pruned to eliminate duplicates Z: 11 3.678 1.612 0.200 0.377 0.700 0.400 CB 0.980 11 residues pruned to eliminate duplicates 7 1.858 1.407 0.206 0.275 0.500 0.500 O 1.155 ? Z: 7 5.904 1.589 0.407 0.671 0.833 0.667 O 1.104 7 residues pruned to eliminate duplicates Z: 14 6.417 1.745 0.264 0.464 0.846 0.615 CB 0.989 7 residues pruned to eliminate duplicates Z: 9 6.159 1.490 0.769 0.595 0.875 0.750 CB 0.862 9 residues pruned to eliminate duplicates Z: 8 5.622 1.484 0.441 0.762 0.714 0.429 N 1.102 8 residues pruned to eliminate duplicates Z: 6 2.418 1.199 0.547 0.369 0.800 0.800 N 0.839 Z: 9 9.437 1.628 0.296 0.847 1.000 0.875 CB 1.174 11 residues pruned to eliminate duplicates Z: 12 7.027 1.811 0.285 0.580 1.000 0.636 CB 0.843 12 residues pruned to eliminate duplicates Z: 6 4.848 1.286 0.552 0.683 1.000 0.600 CB 0.918 Z: 8 3.491 1.292 0.422 0.514 0.857 0.429 CB 0.827 8 1.799 1.549 0.045 0.604 0.857 0.857 CB 0.444 ? Z: 21 10.048 1.805 0.535 0.389 0.850 0.450 CB 1.073 40 residues pruned to eliminate duplicates Z: 6 2.780 1.561 0.278 0.508 0.800 0.400 O 0.773 Z: 12 16.709 1.736 0.623 0.790 1.000 0.909 CB 1.387 8 residues pruned to eliminate duplicates Z: 8 6.968 1.483 0.496 0.451 1.000 0.714 N 1.248 Z: 7 2.734 1.137 0.431 0.678 0.833 0.500 CB 0.699 Z: 9 3.625 1.746 -0.035 0.264 0.875 0.250 CB 1.137 9 residues pruned to eliminate duplicates Z: 10 6.780 1.650 0.471 0.594 0.778 0.444 CB 1.094 6 residues pruned to eliminate duplicates 6 1.718 1.254 0.709 0.344 0.600 0.400 O 0.708 ? Z: 8 3.422 1.520 0.337 0.258 0.714 0.429 CB 1.176 Z: 8 6.546 1.743 0.446 0.614 0.857 0.714 N 1.028 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 5.189 2.068 0.349 0.382 0.714 0.429 CB 1.116 8 residues pruned to eliminate duplicates Z: 14 7.319 1.963 0.424 0.416 0.846 0.462 CB 0.937 13 residues pruned to eliminate duplicates Z: 6 2.464 1.194 1.006 0.274 0.800 0.800 CA 0.743 6 residues pruned to eliminate duplicates Z: 7 6.685 1.676 0.548 0.525 0.833 0.667 CB 1.232 7 residues pruned to eliminate duplicates Z: 7 4.555 1.407 0.769 0.425 0.833 0.500 CB 0.969 5 residues pruned to eliminate duplicates Z: 6 2.821 1.483 0.267 0.257 0.800 0.200 O 1.109 6 residues pruned to eliminate duplicates Z: 9 7.077 1.772 -0.014 0.690 1.000 0.625 CB 1.204 9 residues pruned to eliminate duplicates Z: 12 8.794 1.793 0.264 0.659 0.818 0.636 N 1.234 12 residues pruned to eliminate duplicates 6 1.781 1.409 0.087 0.271 0.800 0.400 N 0.843 ? Z: 7 6.481 1.332 0.624 0.771 1.000 0.667 N 0.961 7 residues pruned to eliminate duplicates Z: 7 5.994 1.408 0.627 0.807 0.833 0.667 N 0.980 7 residues pruned to eliminate duplicates Z: 6 2.990 1.767 0.334 0.455 0.800 0.800 CB 0.743 6 residues pruned to eliminate duplicates Z: 6 6.638 1.656 0.719 0.683 1.000 1.000 CB 0.882 7 residues pruned to eliminate duplicates Z: 6 8.159 1.651 0.777 0.401 1.000 0.600 CB 1.380 7 residues pruned to eliminate duplicates Z: 8 6.217 1.509 0.503 0.565 0.857 0.429 CB 1.136 8 residues pruned to eliminate duplicates Z: 13 5.908 1.791 0.248 0.293 0.917 0.500 CB 1.050 14 residues pruned to eliminate duplicates Z: 7 3.502 1.394 0.387 0.575 0.667 0.500 O 1.032 Z: 6 4.646 1.456 0.336 0.762 0.800 0.400 CB 1.058 7 residues pruned to eliminate duplicates Z: 8 11.014 1.941 0.299 0.661 1.000 0.714 CB 1.422 7 residues pruned to eliminate duplicates Z: 11 12.299 1.842 0.253 0.781 1.000 0.800 CB 1.315 10 residues pruned to eliminate duplicates Z: 8 12.680 2.160 0.191 0.672 1.000 0.714 CB 1.589 8 residues pruned to eliminate duplicates Z: 10 7.844 1.861 0.143 0.554 1.000 0.667 CB 1.166 10 residues pruned to eliminate duplicates Z: 8 7.577 1.973 -0.036 0.642 1.000 0.714 CB 1.319 8 residues pruned to eliminate duplicates Z: 8 9.014 1.985 0.443 0.542 0.857 0.714 CB 1.332 8 residues pruned to eliminate duplicates Z: 8 7.260 1.742 0.101 0.772 1.000 0.857 CB 1.124 6 residues pruned to eliminate duplicates Z: 7 6.184 1.730 0.378 0.691 0.833 0.667 CB 1.067 7 residues pruned to eliminate duplicates Z: 8 8.016 1.739 0.297 0.714 1.000 0.714 CB 1.107 8 residues pruned to eliminate duplicates Z: 10 5.110 1.586 0.300 0.489 0.778 0.667 CB 1.074 10 residues pruned to eliminate duplicates Z: 7 11.987 1.735 0.598 0.855 1.000 0.833 CB 1.303 7 residues pruned to eliminate duplicates Z: 8 8.675 1.695 0.344 0.742 1.000 0.857 CB 1.158 8 residues pruned to eliminate duplicates Z: 10 3.973 1.697 0.188 0.335 0.778 0.778 CB 1.012 10 residues pruned to eliminate duplicates Z: 15 8.421 1.809 0.310 0.420 0.929 0.786 CB 1.112 15 residues pruned to eliminate duplicates Z: 10 3.217 1.642 0.078 0.303 0.889 0.556 CB 0.848 9 residues pruned to eliminate duplicates Z: 12 9.559 1.775 0.556 0.563 0.818 0.636 CB 1.200 12 residues pruned to eliminate duplicates Z: 18 12.369 1.710 0.605 0.489 1.000 0.588 CB 1.105 18 residues pruned to eliminate duplicates Z: 22 7.872 1.670 0.296 0.380 0.905 0.667 CB 0.997 22 residues pruned to eliminate duplicates Z: 16 8.465 1.738 0.432 0.507 0.867 0.600 CB 1.006 16 residues pruned to eliminate duplicates Z: 15 8.818 1.841 0.265 0.514 1.000 0.929 CB 0.999 15 residues pruned to eliminate duplicates Z: 10 9.247 1.787 0.428 0.643 0.889 0.556 CB 1.189 10 residues pruned to eliminate duplicates Z: 8 9.265 1.874 0.540 0.564 0.857 0.571 CB 1.330 8 residues pruned to eliminate duplicates Z: 17 7.387 1.762 0.421 0.478 0.750 0.562 CB 1.006 17 residues pruned to eliminate duplicates Z: 18 11.675 1.718 0.389 0.617 0.941 0.588 CB 1.129 18 residues pruned to eliminate duplicates Z: 11 16.602 1.811 0.685 0.818 0.900 0.700 CB 1.450 11 residues pruned to eliminate duplicates Z: 8 3.367 1.513 0.577 0.552 0.571 0.286 CB 0.887 8 residues pruned to eliminate duplicates Z: 14 14.281 1.617 0.725 0.780 0.923 0.615 CB 1.202 14 residues pruned to eliminate duplicates Z: 14 6.901 1.609 0.163 0.399 0.923 0.385 CB 1.233 11 residues pruned to eliminate duplicates Z: 8 12.264 1.751 0.620 0.871 1.000 0.857 CB 1.192 11 residues pruned to eliminate duplicates Z: 9 9.497 1.671 0.542 0.745 0.875 0.625 CB 1.197 9 residues pruned to eliminate duplicates Z: 8 11.575 1.739 0.474 0.779 1.000 0.857 CB 1.334 8 residues pruned to eliminate duplicates Z: 9 10.280 1.616 0.468 0.840 1.000 0.875 CB 1.143 8 residues pruned to eliminate duplicates Z: 13 8.824 1.564 0.622 0.515 0.833 0.667 CB 1.188 10 residues pruned to eliminate duplicates Z: 9 11.236 1.760 0.384 0.728 1.000 0.625 CB 1.328 13 residues pruned to eliminate duplicates Z: 8 3.724 1.429 0.449 0.674 0.571 0.143 CB 1.013 9 residues pruned to eliminate duplicates Z: 6 5.547 1.718 0.298 0.511 0.800 0.200 CB 1.374 6 residues pruned to eliminate duplicates Z: 15 7.852 1.791 0.220 0.307 0.857 0.571 CB 1.388 13 residues pruned to eliminate duplicates Z: 9 4.687 1.796 0.182 0.382 0.750 0.375 CB 1.179 10 residues pruned to eliminate duplicates Z: 19 8.805 1.759 0.274 0.335 0.778 0.278 CB 1.425 17 residues pruned to eliminate duplicates Z: 16 7.293 1.735 0.262 0.373 0.800 0.467 N 1.232 15 residues pruned to eliminate duplicates Z: 7 4.896 1.577 0.295 0.417 0.833 0.333 CB 1.280 Z: 6 4.976 1.457 0.538 0.377 1.000 0.200 N 1.132 Z: 6 3.308 1.644 0.331 0.217 0.800 0.200 CB 1.180 Z: 6 3.392 1.229 0.589 0.442 1.000 1.000 CB 0.825 6 residues pruned to eliminate duplicates Z: 12 8.374 1.871 0.456 0.432 0.909 0.636 CB 1.094 12 residues pruned to eliminate duplicates Z: 8 5.934 1.911 0.243 0.300 1.000 0.286 CB 1.181 8 residues pruned to eliminate duplicates Z: 18 10.029 1.782 0.583 0.475 0.941 0.529 CB 0.939 19 residues pruned to eliminate duplicates Z: 7 5.156 1.639 0.528 0.634 0.667 0.500 N 1.112 7 residues pruned to eliminate duplicates Z: 14 9.155 1.775 0.504 0.543 0.923 0.615 CB 0.988 12 residues pruned to eliminate duplicates Z: 13 11.648 1.658 0.537 0.667 0.917 0.500 CB 1.233 13 residues pruned to eliminate duplicates Z: 11 7.897 1.801 0.524 0.352 0.800 0.500 CB 1.335 11 residues pruned to eliminate duplicates Z: 15 11.928 1.871 0.442 0.542 0.857 0.429 CB 1.323 15 residues pruned to eliminate duplicates Z: 26 16.072 1.783 0.488 0.593 0.880 0.640 CB 1.259 26 residues pruned to eliminate duplicates Z: 18 9.911 1.743 0.410 0.554 0.882 0.529 CB 1.052 18 residues pruned to eliminate duplicates Z: 19 12.243 1.822 0.516 0.513 0.889 0.278 CB 1.160 19 residues pruned to eliminate duplicates Z: 27 13.652 1.790 0.488 0.617 0.885 0.538 CB 1.018 27 residues pruned to eliminate duplicates Z: 21 14.078 1.822 0.526 0.666 0.850 0.550 CB 1.143 21 residues pruned to eliminate duplicates Z: 21 15.538 1.836 0.654 0.667 0.900 0.600 CB 1.089 21 residues pruned to eliminate duplicates Z: 19 15.866 1.857 0.627 0.743 0.889 0.444 CB 1.120 19 residues pruned to eliminate duplicates Z: 23 15.607 1.728 0.632 0.656 0.818 0.273 CB 1.248 23 residues pruned to eliminate duplicates Z: 25 12.988 1.775 0.514 0.626 0.750 0.500 CB 1.168 33 residues pruned to eliminate duplicates Z: 9 8.490 1.595 0.511 0.785 1.000 0.375 CB 0.969 8 residues pruned to eliminate duplicates Z: 21 15.236 1.765 0.544 0.856 0.900 0.800 CB 1.024 20 residues pruned to eliminate duplicates Z: 20 16.084 1.782 0.474 0.849 0.947 0.684 CB 1.099 20 residues pruned to eliminate duplicates Z: 11 5.764 1.643 0.049 0.636 0.900 0.400 CB 1.034 11 residues pruned to eliminate duplicates Z: 24 13.678 1.771 0.665 0.670 0.652 0.435 CB 1.268 24 residues pruned to eliminate duplicates Z: 12 4.216 1.709 0.450 0.255 0.818 0.455 CB 0.831 20 residues pruned to eliminate duplicates Z: 17 13.798 1.618 0.599 0.704 0.875 0.625 O 1.265 21 residues pruned to eliminate duplicates Z: 6 3.393 1.537 0.499 0.447 0.600 0.600 CB 1.159 6 residues pruned to eliminate duplicates Z: 18 9.208 1.714 0.509 0.518 0.824 0.529 CB 1.029 21 residues pruned to eliminate duplicates Z: 14 12.699 1.624 0.533 0.855 0.923 0.846 O 1.131 14 residues pruned to eliminate duplicates Z: 18 11.811 1.726 0.525 0.613 0.882 0.588 CB 1.109 18 residues pruned to eliminate duplicates Z: 14 7.276 1.621 0.234 0.691 0.769 0.538 CB 1.101 14 residues pruned to eliminate duplicates Z: 9 5.659 1.549 0.264 0.527 0.875 0.375 O 1.136 9 residues pruned to eliminate duplicates Z: 10 5.547 1.563 0.116 0.554 0.889 0.444 O 1.132 10 residues pruned to eliminate duplicates Z: 9 6.113 1.573 0.550 0.699 0.625 0.375 O 1.183 9 residues pruned to eliminate duplicates Z: 6 4.512 1.575 0.782 0.609 0.600 0.400 N 1.080 6 residues pruned to eliminate duplicates Z: 11 6.162 1.567 0.757 0.564 0.700 0.300 N 0.950 11 residues pruned to eliminate duplicates Z: 12 5.404 1.589 0.390 0.310 0.636 0.273 N 1.431 Z: 8 7.860 1.495 0.603 0.694 0.857 0.286 O 1.211 20 residues pruned to eliminate duplicates Z: 9 5.664 1.584 0.502 0.590 0.750 0.250 N 1.030 9 residues pruned to eliminate duplicates Z: 9 5.355 1.620 0.625 0.433 0.625 0.250 N 1.233 9 residues pruned to eliminate duplicates Z: 9 3.720 1.581 0.184 0.324 0.750 0.375 N 1.138 Z: 8 7.703 1.816 0.310 0.775 1.000 0.714 CB 0.960 7 residues pruned to eliminate duplicates Z: 8 6.841 1.849 0.738 0.709 0.857 0.714 CB 0.777 8 residues pruned to eliminate duplicates Z: 8 8.575 1.898 0.553 0.684 0.857 0.714 CB 1.084 8 residues pruned to eliminate duplicates Z: 7 7.972 1.931 0.498 0.809 1.000 0.667 CB 0.860 7 residues pruned to eliminate duplicates Z: 9 5.632 1.853 0.576 0.581 0.875 0.750 CB 0.721 9 residues pruned to eliminate duplicates Z: 10 4.067 1.699 0.711 0.336 0.556 0.556 N 1.004 10 residues pruned to eliminate duplicates 6 1.272 1.473 0.330 0.100 0.800 0.600 CB 0.605 ? Z: 13 9.441 1.847 0.423 0.551 0.833 0.583 CB 1.184 12 residues pruned to eliminate duplicates Z: 6 5.836 1.650 0.320 0.433 1.000 0.400 CA 1.284 6 residues pruned to eliminate duplicates Z: 11 12.146 1.981 0.391 0.648 0.800 0.700 CB 1.517 11 residues pruned to eliminate duplicates Z: 14 9.569 1.829 0.331 0.483 0.769 0.615 CB 1.442 14 residues pruned to eliminate duplicates Z: 12 11.358 1.977 0.173 0.588 0.909 0.636 CB 1.492 13 residues pruned to eliminate duplicates Z: 6 4.945 1.508 0.463 0.421 1.000 0.400 N 1.088 5 residues pruned to eliminate duplicates Z: 7 10.277 1.700 0.856 0.725 0.833 0.500 N 1.302 7 residues pruned to eliminate duplicates Z: 11 17.403 1.828 0.656 0.867 1.000 1.000 CB 1.330 13 residues pruned to eliminate duplicates Z: 12 13.046 1.839 0.361 0.796 0.909 0.636 CB 1.334 12 residues pruned to eliminate duplicates Z: 12 9.583 1.676 0.583 0.461 0.909 0.727 CB 1.247 12 residues pruned to eliminate duplicates Z: 10 10.575 1.869 0.645 0.596 0.778 0.556 CB 1.345 10 residues pruned to eliminate duplicates Z: 14 15.129 1.803 0.491 0.738 0.923 0.615 CB 1.365 12 residues pruned to eliminate duplicates Z: 13 14.830 1.746 0.571 0.831 0.917 0.583 CB 1.279 13 residues pruned to eliminate duplicates Z: 13 15.844 1.822 0.390 0.813 1.000 0.833 CB 1.376 13 residues pruned to eliminate duplicates Z: 14 11.424 1.735 0.652 0.739 0.923 0.615 CB 0.967 14 residues pruned to eliminate duplicates Z: 14 8.439 1.728 0.341 0.709 0.769 0.615 CB 1.086 14 residues pruned to eliminate duplicates Z: 9 7.736 1.814 0.042 0.720 1.000 0.625 CB 1.187 8 residues pruned to eliminate duplicates Z: 7 4.845 1.497 0.601 0.340 0.833 0.500 CB 1.179 7 residues pruned to eliminate duplicates Z: 7 7.859 1.918 0.540 0.718 0.833 0.833 CB 1.071 7 residues pruned to eliminate duplicates Z: 14 7.123 1.727 0.413 0.439 0.923 0.538 CB 0.934 8 residues pruned to eliminate duplicates Z: 6 3.913 1.275 0.651 0.434 1.000 0.600 N 0.890 6 residues pruned to eliminate duplicates Z: 10 9.594 1.840 0.319 0.730 1.000 0.667 CB 1.071 9 residues pruned to eliminate duplicates Z: 12 7.256 1.664 0.184 0.682 1.000 0.545 CB 0.939 12 residues pruned to eliminate duplicates Z: 14 8.845 1.762 0.387 0.609 0.923 0.692 CB 0.980 19 residues pruned to eliminate duplicates Z: 10 9.531 1.766 0.288 0.869 1.000 0.889 CB 1.020 10 residues pruned to eliminate duplicates Z: 11 4.208 1.549 0.488 0.406 0.700 0.500 CB 0.910 11 residues pruned to eliminate duplicates Z: 6 3.016 1.644 0.512 0.609 0.600 0.400 CB 0.816 6 residues pruned to eliminate duplicates Z: 7 3.435 1.463 0.543 0.420 0.667 0.333 CB 1.012 6 1.118 1.542 0.425 0.283 0.400 0.200 CB 0.727 ? Z: 11 6.060 1.689 0.701 0.605 0.800 0.400 CB 0.755 11 residues pruned to eliminate duplicates Z: 13 5.709 1.662 0.515 0.526 0.750 0.500 CB 0.851 13 residues pruned to eliminate duplicates Z: 9 6.935 1.796 0.614 0.707 0.875 0.875 CB 0.801 9 residues pruned to eliminate duplicates Z: 17 8.492 1.627 0.388 0.547 0.812 0.375 CB 1.105 25 residues pruned to eliminate duplicates Z: 8 6.140 1.786 0.520 0.866 0.714 0.714 CB 0.876 8 residues pruned to eliminate duplicates Z: 17 6.565 1.693 0.447 0.514 0.812 0.500 CB 0.813 16 residues pruned to eliminate duplicates Z: 10 9.915 1.728 0.534 0.819 1.000 0.444 CB 0.946 10 residues pruned to eliminate duplicates Z: 13 6.788 1.607 0.710 0.554 0.833 0.500 CB 0.812 13 residues pruned to eliminate duplicates Z: 12 7.018 1.663 0.561 0.626 0.909 0.727 CB 0.797 12 residues pruned to eliminate duplicates Z: 28 8.647 1.767 0.473 0.461 0.815 0.481 CB 0.817 27 residues pruned to eliminate duplicates Z: 13 16.221 1.789 0.714 0.702 1.000 0.417 O 1.271 13 residues pruned to eliminate duplicates Z: 18 10.125 1.725 0.296 0.779 0.706 0.647 CB 1.217 18 residues pruned to eliminate duplicates Z: 20 11.542 1.739 0.467 0.532 0.737 0.263 N 1.366 22 residues pruned to eliminate duplicates Z: 19 15.394 1.755 0.319 0.791 0.944 0.556 CB 1.286 19 residues pruned to eliminate duplicates Z: 16 10.870 1.798 0.322 0.556 0.800 0.267 CB 1.399 16 residues pruned to eliminate duplicates Z: 18 15.243 1.871 0.537 0.569 0.882 0.294 N 1.363 20 residues pruned to eliminate duplicates Z: 18 16.430 1.827 0.409 0.839 0.882 0.588 CB 1.310 18 residues pruned to eliminate duplicates Z: 9 6.642 1.753 0.518 0.548 0.750 0.625 N 1.123 9 residues pruned to eliminate duplicates Z: 18 11.655 1.790 0.300 0.604 0.824 0.588 CB 1.336 18 residues pruned to eliminate duplicates Z: 14 10.918 1.865 0.743 0.337 0.769 0.308 CB 1.446 14 residues pruned to eliminate duplicates Z: 10 8.332 1.706 0.570 0.694 0.778 0.444 N 1.116 10 residues pruned to eliminate duplicates Z: 13 10.522 1.658 0.503 0.567 0.917 0.583 O 1.246 13 residues pruned to eliminate duplicates Z: 14 9.488 1.596 0.470 0.458 0.923 0.462 N 1.269 14 residues pruned to eliminate duplicates Z: 18 15.257 1.813 0.468 0.740 0.765 0.588 N 1.465 18 residues pruned to eliminate duplicates Z: 17 13.053 1.745 0.533 0.756 0.938 0.562 N 1.036 17 residues pruned to eliminate duplicates Z: 18 17.701 1.792 0.568 0.701 0.941 0.353 N 1.352 18 residues pruned to eliminate duplicates Z: 11 3.625 1.651 0.168 0.157 0.800 0.200 CB 1.130 11 residues pruned to eliminate duplicates Z: 16 5.062 1.673 0.099 0.221 0.867 0.333 CB 1.137 16 residues pruned to eliminate duplicates Z: 11 5.217 1.654 0.490 0.338 0.800 0.500 CB 0.998 11 residues pruned to eliminate duplicates Z: 9 3.800 1.792 0.260 0.321 0.625 0.500 CB 1.160 9 residues pruned to eliminate duplicates Z: 8 4.977 1.744 0.307 0.378 0.857 0.429 CB 1.097 8 residues pruned to eliminate duplicates Z: 13 7.538 1.793 0.279 0.366 0.833 0.333 CB 1.315 16 residues pruned to eliminate duplicates Z: 6 5.664 1.487 0.730 0.424 1.000 0.400 O 1.066 4 residues pruned to eliminate duplicates Z: 14 12.296 1.713 0.505 0.767 0.923 0.769 CB 1.131 14 residues pruned to eliminate duplicates Z: 13 11.606 1.734 0.448 0.793 1.000 0.750 CB 1.032 13 residues pruned to eliminate duplicates Z: 16 8.742 1.761 0.446 0.578 0.800 0.533 CB 1.028 16 residues pruned to eliminate duplicates Z: 12 6.237 1.728 0.461 0.618 0.727 0.545 CB 0.915 12 residues pruned to eliminate duplicates Z: 20 11.302 1.744 0.423 0.613 0.895 0.526 CB 1.049 20 residues pruned to eliminate duplicates Z: 13 9.544 1.688 0.609 0.561 0.833 0.667 CB 1.147 13 residues pruned to eliminate duplicates Z: 9 5.599 1.558 0.564 0.447 0.750 0.500 CB 1.144 9 residues pruned to eliminate duplicates Z: 10 7.142 1.859 0.518 0.451 0.889 0.333 CB 0.998 10 residues pruned to eliminate duplicates Z: 14 7.273 1.799 0.299 0.548 0.846 0.615 CB 0.974 14 residues pruned to eliminate duplicates Z: 9 6.459 1.683 0.232 0.712 0.750 0.625 CB 1.211 9 residues pruned to eliminate duplicates Z: 20 6.927 1.734 0.210 0.464 0.842 0.474 CB 0.933 20 residues pruned to eliminate duplicates Z: 19 8.466 1.715 0.408 0.510 0.722 0.556 CB 1.133 19 residues pruned to eliminate duplicates Z: 16 9.491 1.809 0.213 0.544 0.867 0.600 CB 1.235 16 residues pruned to eliminate duplicates Z: 10 5.056 1.715 -0.097 0.617 0.889 0.667 CB 1.096 33 residues pruned to eliminate duplicates Z: 8 9.419 1.763 0.281 0.856 1.000 0.857 CB 1.163 8 residues pruned to eliminate duplicates Z: 18 12.010 1.738 0.408 0.682 0.941 0.765 CB 1.070 18 residues pruned to eliminate duplicates Z: 10 9.246 1.694 0.403 0.648 0.889 0.667 CB 1.271 10 residues pruned to eliminate duplicates Z: 18 11.048 1.794 0.263 0.621 0.941 0.647 CB 1.121 18 residues pruned to eliminate duplicates Z: 21 12.196 1.762 0.317 0.639 0.850 0.550 CB 1.214 21 residues pruned to eliminate duplicates Z: 18 12.427 1.742 0.468 0.575 0.882 0.529 CB 1.243 18 residues pruned to eliminate duplicates Z: 21 10.879 1.725 0.330 0.479 0.900 0.550 CB 1.203 21 residues pruned to eliminate duplicates Z: 16 7.894 1.723 0.376 0.382 0.867 0.467 CB 1.124 14 residues pruned to eliminate duplicates Z: 7 3.412 1.668 0.493 0.212 0.667 0.167 CB 1.178 7 residues pruned to eliminate duplicates Z: 8 7.569 2.021 0.332 0.380 1.000 0.286 CB 1.208 8 residues pruned to eliminate duplicates Z: 8 8.618 1.992 0.401 0.400 0.857 0.286 CB 1.512 9 residues pruned to eliminate duplicates Z: 6 3.843 1.515 0.806 0.378 0.800 0.200 N 0.894 6 residues pruned to eliminate duplicates Z: 16 10.372 1.917 0.366 0.406 0.800 0.467 CB 1.411 16 residues pruned to eliminate duplicates Z: 15 8.535 1.925 0.712 0.191 0.714 0.429 CB 1.401 15 residues pruned to eliminate duplicates Z: 16 10.070 1.921 0.588 0.398 0.733 0.533 CB 1.295 12 residues pruned to eliminate duplicates 6 1.634 1.722 0.184 0.100 0.600 0.400 CB 0.996 ? Z: 12 9.425 1.505 0.848 0.808 1.000 0.727 CB 0.781 11 residues pruned to eliminate duplicates Z: 9 9.447 1.594 0.529 0.787 1.000 0.875 CB 1.065 9 residues pruned to eliminate duplicates Z: 20 12.459 1.708 0.513 0.537 1.000 0.632 CB 1.067 19 residues pruned to eliminate duplicates Z: 7 9.299 1.690 0.480 0.839 0.833 0.833 CB 1.360 7 residues pruned to eliminate duplicates Z: 15 9.814 1.581 0.555 0.498 1.000 0.571 CB 1.069 15 residues pruned to eliminate duplicates Z: 15 9.404 1.598 0.616 0.539 0.929 0.571 CB 1.009 15 residues pruned to eliminate duplicates Z: 8 11.482 1.770 0.494 0.861 1.000 0.857 CB 1.206 8 residues pruned to eliminate duplicates Z: 37 16.974 1.761 0.612 0.541 0.944 0.583 CB 1.014 36 residues pruned to eliminate duplicates Z: 10 8.840 1.617 0.516 0.899 0.889 0.889 CB 0.967 10 residues pruned to eliminate duplicates Z: 13 12.942 1.653 0.593 0.653 1.000 0.750 CB 1.230 13 residues pruned to eliminate duplicates Z: 11 11.206 1.727 0.595 0.709 0.900 0.700 CB 1.183 11 residues pruned to eliminate duplicates Z: 13 12.659 1.679 0.652 0.724 0.917 0.750 CB 1.174 13 residues pruned to eliminate duplicates Z: 33 17.261 1.823 0.558 0.529 0.906 0.594 CB 1.152 33 residues pruned to eliminate duplicates Z: 20 14.557 1.710 0.721 0.569 0.895 0.684 CB 1.187 20 residues pruned to eliminate duplicates Z: 23 11.638 1.616 0.549 0.478 0.909 0.682 CB 1.115 23 residues pruned to eliminate duplicates Z: 10 4.073 1.840 0.271 0.202 0.778 0.222 CB 1.063 10 residues pruned to eliminate duplicates Z: 8 3.676 1.833 0.303 0.223 0.714 0.286 CB 1.126 8 residues pruned to eliminate duplicates Z: 14 3.584 1.821 0.460 0.114 0.692 0.385 CB 0.880 14 residues pruned to eliminate duplicates Z: 18 11.280 1.979 0.420 0.508 0.882 0.412 CB 1.095 18 residues pruned to eliminate duplicates Z: 37 16.646 1.757 0.738 0.499 0.889 0.556 CB 1.023 37 residues pruned to eliminate duplicates Z: 6 5.672 1.838 0.484 0.276 0.800 0.400 CA 1.498 Z: 10 11.058 2.089 0.550 0.702 1.000 0.778 CB 0.947 16 residues pruned to eliminate duplicates Z: 19 11.810 2.004 0.382 0.495 0.889 0.556 CB 1.136 19 residues pruned to eliminate duplicates Z: 20 12.946 1.999 0.579 0.490 0.895 0.579 CB 1.063 20 residues pruned to eliminate duplicates Z: 32 12.431 1.889 0.508 0.431 0.806 0.452 CB 1.044 44 residues pruned to eliminate duplicates Z: 6 2.646 1.614 0.340 0.437 1.000 0.400 CB 0.584 6 residues pruned to eliminate duplicates Z: 23 10.139 1.845 0.398 0.371 0.955 0.591 CB 1.008 23 residues pruned to eliminate duplicates Z: 22 7.707 1.911 0.431 0.291 0.810 0.381 CB 0.961 22 residues pruned to eliminate duplicates Z: 33 13.427 1.894 0.358 0.424 0.875 0.500 CB 1.142 33 residues pruned to eliminate duplicates Z: 15 6.363 1.834 0.232 0.482 0.857 0.786 CB 0.894 15 residues pruned to eliminate duplicates Z: 13 7.348 1.762 0.399 0.451 0.833 0.500 CB 1.086 13 residues pruned to eliminate duplicates Z: 15 6.314 1.630 0.399 0.477 0.857 0.286 CB 0.884 15 residues pruned to eliminate duplicates Z: 31 12.558 1.908 0.409 0.478 0.867 0.600 CB 1.006 31 residues pruned to eliminate duplicates Z: 24 8.131 1.788 0.264 0.328 0.783 0.391 CB 1.158 24 residues pruned to eliminate duplicates Z: 35 11.558 1.769 0.488 0.408 0.824 0.441 CB 1.007 35 residues pruned to eliminate duplicates Z: 10 3.966 1.760 0.331 0.366 0.667 0.444 CB 0.978 10 residues pruned to eliminate duplicates Z: 9 5.757 1.858 0.454 0.361 0.750 0.375 CB 1.167 9 residues pruned to eliminate duplicates Z: 7 3.131 1.793 0.350 0.410 0.833 0.500 CB 0.696 7 residues pruned to eliminate duplicates Z: 22 7.616 1.839 0.310 0.420 0.810 0.619 CB 0.926 22 residues pruned to eliminate duplicates 6 1.260 1.700 -0.023 0.348 0.800 0.400 CB 0.500 ? Z: 8 5.363 1.732 0.174 0.568 0.714 0.571 CB 1.307 7 residues pruned to eliminate duplicates Z: 6 5.905 1.570 0.172 0.523 1.000 0.400 N 1.402 4 residues pruned to eliminate duplicates Z: 13 10.133 1.756 0.508 0.759 0.917 0.250 CB 0.957 12 residues pruned to eliminate duplicates Z: 11 7.691 1.692 0.485 0.873 0.800 0.400 CB 0.881 11 residues pruned to eliminate duplicates Z: 11 9.976 1.713 0.448 0.798 1.000 0.500 CB 0.980 11 residues pruned to eliminate duplicates Z: 13 8.555 1.695 0.726 0.792 0.750 0.500 CB 0.871 13 residues pruned to eliminate duplicates Z: 6 6.144 1.705 0.352 0.492 1.000 0.400 CB 1.201 6 residues pruned to eliminate duplicates Z: 10 8.498 1.675 0.428 0.766 1.000 0.222 CB 0.935 10 residues pruned to eliminate duplicates Z: 19 6.516 1.614 0.403 0.314 0.722 0.278 CB 1.154 19 residues pruned to eliminate duplicates Z: 10 9.648 1.737 0.407 0.782 0.889 0.667 CB 1.155 8 residues pruned to eliminate duplicates Z: 11 7.718 1.682 0.272 0.839 0.900 0.800 CB 0.947 11 residues pruned to eliminate duplicates Z: 7 7.250 1.674 0.419 0.720 1.000 0.667 CB 1.022 7 residues pruned to eliminate duplicates Z: 6 7.389 1.634 0.715 0.649 1.000 0.400 O 1.026 6 residues pruned to eliminate duplicates Z: 10 5.791 1.706 0.528 0.432 0.667 0.444 CB 1.191 10 residues pruned to eliminate duplicates 409 residues left after pruning, divided into chains as follows: A: 7 B: 10 C: 10 D: 13 E: 9 F: 6 G: 11 H: 8 I: 20 J: 8 K: 19 L: 32 M: 23 N: 8 O: 13 P: 26 Q: 31 R: 9 S: 15 T: 52 U: 21 V: 13 W: 30 X: 15 CC for partial structure against native data = 19.66 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.481, Connect. = 0.694 for dens.mod. cycle 1 = 0.300, Contrast = 0.549, Connect. = 0.713 for dens.mod. cycle 2 = 0.300, Contrast = 0.602, Connect. = 0.743 for dens.mod. cycle 3 = 0.300, Contrast = 0.602, Connect. = 0.748 for dens.mod. cycle 4 = 0.300, Contrast = 0.603, Connect. = 0.753 for dens.mod. cycle 5 = 0.300, Contrast = 0.604, Connect. = 0.756 for dens.mod. cycle 6 = 0.300, Contrast = 0.605, Connect. = 0.759 for dens.mod. cycle 7 = 0.300, Contrast = 0.605, Connect. = 0.761 for dens.mod. cycle 8 = 0.300, Contrast = 0.605, Connect. = 0.762 for dens.mod. cycle 9 = 0.300, Contrast = 0.604, Connect. = 0.764 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3021 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 722 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 10.166 1.887 0.375 0.678 0.800 0.700 CB 1.314 B: 8 11.554 2.138 0.080 0.655 1.000 0.857 CB 1.637 C: 8 9.397 1.934 0.472 0.832 1.000 0.714 CB 0.937 8 residues pruned to eliminate duplicates D: 13 7.366 1.685 0.385 0.424 0.750 0.417 CB 1.314 13 residues pruned to eliminate duplicates E: 6 2.194 1.483 0.819 0.292 0.600 0.600 CB 0.765 F: 7 11.118 2.044 0.231 0.885 1.000 0.833 CB 1.303 7 residues pruned to eliminate duplicates G: 11 6.867 2.043 0.264 0.431 0.800 0.400 CB 1.130 H: 7 5.947 1.938 0.283 0.462 0.667 0.333 CB 1.523 I: 18 8.414 1.814 0.441 0.403 0.647 0.471 CB 1.336 J: 10 9.681 1.842 0.388 0.698 0.889 0.556 CB 1.185 K: 9 7.011 1.603 0.790 0.750 0.750 0.625 CB 0.922 L: 15 11.702 1.775 0.558 0.829 1.000 0.714 CB 0.851 M: 8 6.787 1.450 0.368 0.853 0.857 0.857 CB 1.115 N: 14 9.309 1.708 0.526 0.478 0.692 0.462 CB 1.463 O: 7 7.674 2.017 0.112 0.851 1.000 1.000 CB 1.034 7 residues pruned to eliminate duplicates P: 6 5.347 1.701 0.657 0.743 0.800 0.800 CB 0.853 Q: 13 15.649 1.743 0.548 0.829 1.000 0.917 CB 1.259 R: 10 11.728 1.849 0.238 0.762 1.000 0.889 CB 1.353 10 residues pruned to eliminate duplicates S: 16 10.792 1.984 0.614 0.438 0.667 0.467 CB 1.391 16 residues pruned to eliminate duplicates T: 6 3.594 2.103 -0.480 0.809 1.000 0.800 CB 1.122 U: 6 7.225 1.902 0.487 0.494 0.800 0.600 CB 1.437 V: 13 6.138 1.751 0.430 0.352 0.667 0.167 CB 1.246 W: 8 6.456 1.668 0.221 0.890 1.000 1.000 CB 0.862 X: 8 6.545 1.855 0.273 0.496 0.714 0.571 N 1.472 Y: 12 14.698 1.705 0.642 0.891 0.909 0.727 O 1.251 6 residues pruned to eliminate duplicates Z: 11 6.662 1.847 0.189 0.442 0.900 0.600 CB 1.131 Z: 11 8.287 1.981 0.519 0.671 0.700 0.700 CB 1.063 Z: 12 10.509 1.749 0.348 0.743 0.818 0.636 O 1.321 11 residues pruned to eliminate duplicates Z: 7 5.336 1.539 0.972 0.292 0.833 0.667 N 1.088 Z: 8 10.863 1.984 0.372 0.769 1.000 1.000 CB 1.189 Z: 7 4.014 1.372 0.428 0.779 1.000 0.833 CB 0.654 6 residues pruned to eliminate duplicates Z: 10 4.509 1.759 0.089 0.372 1.000 0.222 CB 0.900 Z: 9 13.815 2.027 0.210 0.845 1.000 1.000 CB 1.480 8 residues pruned to eliminate duplicates Z: 9 6.531 1.371 0.626 0.778 0.875 0.875 N 0.926 8 residues pruned to eliminate duplicates Z: 6 7.291 1.556 0.778 0.818 0.800 0.800 N 1.118 6 residues pruned to eliminate duplicates Z: 10 5.881 1.853 0.355 0.522 0.667 0.556 CB 1.146 9 residues pruned to eliminate duplicates Z: 9 6.560 1.903 -0.034 0.585 1.000 0.750 CB 1.162 9 residues pruned to eliminate duplicates Z: 10 9.437 1.916 0.539 0.612 0.778 0.444 CB 1.233 11 residues pruned to eliminate duplicates Z: 8 5.444 2.019 0.190 0.590 1.000 0.286 CB 0.786 7 residues pruned to eliminate duplicates Z: 7 4.762 1.993 -0.053 0.595 1.000 0.667 CB 0.941 6 residues pruned to eliminate duplicates Z: 11 11.438 1.973 0.136 0.711 0.900 0.700 CB 1.480 11 residues pruned to eliminate duplicates Z: 15 16.068 1.941 0.536 0.853 0.929 0.643 CB 1.147 10 residues pruned to eliminate duplicates Z: 8 8.561 1.724 0.321 0.832 0.857 0.571 CB 1.245 7 residues pruned to eliminate duplicates Z: 13 6.977 1.830 0.159 0.445 0.750 0.500 CB 1.339 13 residues pruned to eliminate duplicates Z: 6 2.898 1.735 0.280 0.354 0.600 0.400 CB 1.140 Z: 7 3.700 1.545 0.730 0.388 0.500 0.500 CA 1.272 Z: 10 4.531 1.684 0.392 0.568 0.889 0.667 CB 0.679 Z: 7 8.495 1.708 0.203 0.788 1.000 0.667 CB 1.310 Z: 7 4.651 1.609 0.725 0.542 0.667 0.667 N 0.984 Z: 7 7.737 2.164 0.057 0.776 1.000 0.667 CB 1.083 7 residues pruned to eliminate duplicates Z: 14 6.831 1.666 0.570 0.446 0.769 0.385 CB 0.995 Z: 9 6.180 1.782 0.015 0.621 0.875 0.500 CB 1.232 7 residues pruned to eliminate duplicates Z: 7 2.683 1.554 0.498 0.397 0.667 0.333 CB 0.787 Z: 20 16.843 1.708 0.465 0.868 1.000 0.789 O 1.129 Z: 13 20.428 1.884 0.666 0.847 1.000 0.833 CB 1.395 14 residues pruned to eliminate duplicates Z: 10 4.638 1.579 0.338 0.366 0.667 0.111 CB 1.267 Z: 13 18.904 1.819 0.723 0.814 1.000 0.667 CB 1.324 13 residues pruned to eliminate duplicates Z: 12 7.867 1.821 0.190 0.720 0.818 0.636 CB 1.096 12 residues pruned to eliminate duplicates Z: 10 5.163 1.768 0.253 0.321 0.667 0.333 O 1.420 7 residues pruned to eliminate duplicates Z: 6 2.563 1.507 0.493 0.346 0.600 0.600 CB 1.003 Z: 8 10.446 1.694 0.631 0.815 0.857 0.714 N 1.268 Z: 10 8.241 1.739 0.252 0.454 1.000 0.444 CB 1.322 6 residues pruned to eliminate duplicates Z: 9 5.810 1.514 0.860 0.790 0.875 0.875 CB 0.646 Z: 6 9.703 1.827 0.438 0.834 1.000 0.600 CB 1.237 6 residues pruned to eliminate duplicates Z: 6 2.068 1.450 0.425 0.399 0.800 0.400 CB 0.623 6 residues pruned to eliminate duplicates Z: 19 14.167 1.790 0.649 0.789 0.833 0.611 CB 1.053 19 residues pruned to eliminate duplicates Z: 8 4.891 1.295 0.643 0.694 1.000 0.714 CB 0.728 Z: 6 6.469 1.927 0.151 0.486 1.000 0.800 CB 1.323 Z: 8 3.564 1.584 0.396 0.504 0.714 0.571 N 0.850 Z: 9 15.909 1.887 0.605 0.733 1.000 0.875 N 1.505 14 residues pruned to eliminate duplicates Z: 6 4.197 1.775 0.381 0.848 1.000 1.000 CB 0.568 3 residues pruned to eliminate duplicates Z: 19 10.521 1.728 0.261 0.829 0.833 0.444 CB 1.027 19 residues pruned to eliminate duplicates Z: 6 3.393 1.466 0.821 0.507 0.800 0.400 CB 0.706 6 residues pruned to eliminate duplicates Z: 9 10.398 1.562 0.670 0.884 1.000 0.750 CB 1.019 Z: 6 3.990 1.769 0.101 0.638 0.800 0.600 CB 1.007 6 residues pruned to eliminate duplicates Z: 8 7.139 1.598 0.345 0.866 1.000 0.857 CB 0.919 8 residues pruned to eliminate duplicates Z: 6 7.450 1.643 0.428 0.860 0.800 0.600 CB 1.305 Z: 11 4.897 1.594 0.339 0.369 0.900 0.300 CB 0.928 Z: 6 3.335 1.493 0.340 0.326 1.000 0.600 CB 0.903 Z: 7 11.024 1.724 0.381 0.876 1.000 1.000 CB 1.373 7 residues pruned to eliminate duplicates Z: 6 12.403 1.677 0.692 0.855 1.000 1.000 CB 1.444 6 residues pruned to eliminate duplicates Z: 12 8.704 1.449 1.019 0.852 0.818 0.727 CB 0.810 12 residues pruned to eliminate duplicates Z: 10 5.789 1.721 0.264 0.519 0.889 0.556 CB 0.979 Z: 25 11.051 1.849 0.487 0.483 0.833 0.542 CB 1.001 14 residues pruned to eliminate duplicates Z: 9 6.286 1.806 0.396 0.393 0.750 0.375 CB 1.316 9 residues pruned to eliminate duplicates Z: 6 6.139 1.752 0.137 0.860 1.000 1.000 CB 1.013 8 residues pruned to eliminate duplicates Z: 7 4.116 1.746 0.398 0.500 0.667 0.500 CB 1.033 Z: 10 9.099 1.955 0.405 0.355 0.889 0.444 CB 1.452 8 residues pruned to eliminate duplicates Z: 15 3.519 1.631 0.239 0.354 0.500 0.286 N 1.090 13 residues pruned to eliminate duplicates Z: 19 8.193 1.701 0.288 0.312 0.778 0.500 CB 1.395 8 residues pruned to eliminate duplicates Z: 8 6.673 1.703 0.345 0.753 0.857 0.714 CB 1.026 8 residues pruned to eliminate duplicates Z: 6 7.595 1.740 0.510 0.700 1.000 0.600 CB 1.077 Z: 20 17.025 1.767 0.461 0.780 0.947 0.579 CB 1.248 20 residues pruned to eliminate duplicates Z: 8 7.338 1.734 0.346 0.564 0.714 0.571 O 1.564 8 residues pruned to eliminate duplicates Z: 12 6.592 1.894 0.369 0.441 0.727 0.364 CB 1.119 Z: 7 8.191 2.048 0.082 0.847 1.000 0.667 CB 1.121 7 residues pruned to eliminate duplicates Z: 11 8.432 1.470 0.599 0.780 0.900 0.800 CB 0.985 10 residues pruned to eliminate duplicates Z: 8 9.014 1.711 0.324 0.686 1.000 0.714 CB 1.268 8 residues pruned to eliminate duplicates Z: 9 2.376 1.643 0.105 0.303 0.625 0.625 CB 0.922 Z: 7 3.405 1.444 0.355 0.501 0.833 0.667 CB 0.851 Z: 7 10.268 1.790 0.396 0.867 1.000 1.000 CB 1.227 8 residues pruned to eliminate duplicates Z: 6 3.996 1.503 0.309 0.429 0.800 0.600 CB 1.222 Z: 15 14.909 1.754 0.617 0.796 0.929 0.643 CB 1.167 15 residues pruned to eliminate duplicates Z: 28 11.648 1.729 0.629 0.381 0.926 0.444 CB 0.975 25 residues pruned to eliminate duplicates Z: 8 3.885 1.443 0.153 0.424 0.857 0.429 CB 1.115 Z: 6 3.345 1.407 1.243 0.281 0.600 0.600 N 1.011 Z: 7 5.018 1.723 0.860 0.262 0.667 0.667 CB 1.258 7 residues pruned to eliminate duplicates Z: 14 13.203 1.759 0.664 0.726 0.846 0.615 CB 1.206 14 residues pruned to eliminate duplicates Z: 8 9.616 1.885 0.263 0.612 0.857 0.571 CB 1.601 9 residues pruned to eliminate duplicates Z: 8 6.458 1.512 0.214 0.698 1.000 0.429 N 1.110 Z: 10 6.607 1.681 0.298 0.528 0.889 0.556 CB 1.104 7 residues pruned to eliminate duplicates Z: 12 14.838 1.935 0.710 0.743 0.909 0.636 CB 1.196 12 residues pruned to eliminate duplicates Z: 14 4.743 1.549 0.408 0.279 0.769 0.308 N 1.007 Z: 13 11.231 1.701 0.382 0.747 0.917 0.750 CB 1.207 13 residues pruned to eliminate duplicates Z: 13 11.263 1.665 0.710 0.698 0.833 0.500 CB 1.143 10 residues pruned to eliminate duplicates Z: 11 6.171 1.803 0.434 0.706 0.700 0.500 CB 0.895 11 residues pruned to eliminate duplicates Z: 8 2.315 1.427 0.798 0.324 0.571 0.429 CB 0.724 Z: 11 6.748 1.479 0.213 0.555 1.000 0.800 CB 1.127 Z: 20 14.107 1.661 0.606 0.711 0.842 0.368 CB 1.190 20 residues pruned to eliminate duplicates 8 1.554 1.376 0.030 0.071 0.714 0.143 CB 1.015 ? Z: 7 3.922 1.903 0.011 0.471 0.667 0.500 N 1.286 7 residues pruned to eliminate duplicates Z: 8 4.613 1.650 0.568 0.772 0.714 0.714 CB 0.742 5 residues pruned to eliminate duplicates Z: 24 9.909 1.733 0.451 0.391 0.870 0.609 CB 1.060 17 residues pruned to eliminate duplicates Z: 9 4.217 1.631 0.556 0.599 0.500 0.500 N 1.070 9 residues pruned to eliminate duplicates Z: 13 3.840 1.590 0.380 0.235 0.667 0.417 CB 1.031 6 0.757 1.582 0.242 0.767 1.000 0.800 CB 0.136 ? Z: 11 6.975 1.666 0.614 0.471 0.900 0.500 CB 0.939 9 residues pruned to eliminate duplicates Z: 10 7.008 1.868 0.154 0.716 0.889 0.778 CB 1.003 8 residues pruned to eliminate duplicates Z: 6 3.031 1.612 0.899 0.298 0.600 0.400 CB 0.925 6 residues pruned to eliminate duplicates Z: 6 2.741 1.389 0.265 0.618 0.800 0.800 CB 0.780 Z: 12 5.403 1.800 0.237 0.436 0.818 0.273 CB 0.956 Z: 7 3.008 1.390 0.735 0.245 0.667 0.333 N 1.026 Z: 24 7.728 1.719 0.258 0.350 0.739 0.435 CB 1.187 24 residues pruned to eliminate duplicates Z: 6 2.366 1.174 0.741 0.563 0.800 0.400 CB 0.608 Z: 7 3.314 1.584 0.447 0.392 0.667 0.500 CB 0.993 Z: 8 3.427 1.600 -0.185 0.649 0.857 0.714 CB 1.008 Z: 9 9.267 1.585 0.944 0.717 0.750 0.500 CB 1.165 8 residues pruned to eliminate duplicates Z: 10 4.675 1.445 0.425 0.287 0.778 0.333 CB 1.237 Z: 6 4.865 1.475 0.722 0.508 0.800 0.400 CB 1.063 Z: 16 5.385 1.761 0.318 0.463 0.733 0.600 CB 0.848 16 residues pruned to eliminate duplicates Z: 10 5.449 1.601 0.428 0.507 0.778 0.667 CB 1.015 10 residues pruned to eliminate duplicates Z: 14 12.702 1.624 0.799 0.783 0.923 0.538 CB 1.019 14 residues pruned to eliminate duplicates Z: 17 11.734 1.615 0.346 0.804 0.875 0.688 CB 1.183 13 residues pruned to eliminate duplicates Z: 7 6.756 1.586 0.398 0.796 1.000 0.833 CB 0.959 6 residues pruned to eliminate duplicates Z: 7 7.105 1.959 0.685 0.707 1.000 0.833 CB 0.728 Z: 9 4.697 1.697 0.314 0.437 0.750 0.500 CB 1.059 9 residues pruned to eliminate duplicates 6 1.433 1.411 0.256 0.409 0.600 0.400 CB 0.663 ? Z: 10 6.218 1.684 0.490 0.334 0.778 0.556 CB 1.274 Z: 11 3.940 1.512 0.516 0.231 0.700 0.500 CB 1.063 7 1.391 1.313 0.671 0.275 0.833 0.500 CB 0.401 ? Z: 13 5.980 1.892 0.251 0.440 0.833 0.417 CB 0.931 12 residues pruned to eliminate duplicates Z: 9 4.348 1.657 0.555 0.496 0.750 0.500 CB 0.798 Z: 7 2.869 1.446 0.306 0.347 1.000 0.500 CB 0.732 Z: 10 3.672 1.357 0.391 0.266 0.889 0.444 CB 0.951 Z: 6 4.211 1.660 0.298 0.848 1.000 0.800 CB 0.648 Z: 14 12.823 1.895 0.288 0.817 0.923 0.846 CB 1.198 13 residues pruned to eliminate duplicates Z: 6 6.654 1.618 0.684 0.853 1.000 0.600 CB 0.807 6 residues pruned to eliminate duplicates Z: 19 7.510 1.904 0.379 0.359 0.833 0.444 CB 0.942 19 residues pruned to eliminate duplicates Z: 8 3.081 1.860 -0.095 0.402 0.857 0.571 CB 0.895 6 residues pruned to eliminate duplicates Z: 15 8.207 1.685 0.478 0.530 1.000 0.643 CB 0.855 11 residues pruned to eliminate duplicates Z: 12 6.567 1.603 0.437 0.495 0.818 0.273 CB 1.056 Z: 14 5.553 1.466 0.439 0.489 0.923 0.615 CB 0.799 Z: 13 10.649 1.846 0.083 0.796 0.917 0.750 CB 1.295 13 residues pruned to eliminate duplicates Z: 7 4.631 1.793 0.025 0.818 0.833 0.667 CB 0.937 7 residues pruned to eliminate duplicates Z: 6 3.832 1.652 0.349 0.658 0.800 0.600 CB 0.830 6 residues pruned to eliminate duplicates Z: 6 2.488 1.690 0.220 0.420 0.800 0.400 CB 0.733 6 residues pruned to eliminate duplicates Z: 14 5.916 1.639 0.193 0.316 0.923 0.538 CB 1.114 6 1.117 1.461 0.050 0.252 0.600 0.400 CB 0.721 ? 7 1.339 1.350 0.362 0.097 0.833 0.333 N 0.597 ? Z: 20 8.361 1.607 0.145 0.539 0.842 0.526 CB 1.191 10 residues pruned to eliminate duplicates Z: 14 4.734 1.578 0.365 0.474 0.846 0.462 CB 0.739 13 residues pruned to eliminate duplicates Z: 7 2.882 1.525 0.156 0.369 0.667 0.500 CB 1.152 Z: 8 6.892 1.644 0.171 0.553 1.000 0.571 CB 1.285 Z: 9 11.763 1.729 0.480 0.840 1.000 0.750 CB 1.214 9 residues pruned to eliminate duplicates Z: 6 3.341 1.676 0.474 0.645 1.000 0.600 CB 0.528 Z: 15 6.510 1.683 0.397 0.492 0.786 0.571 CB 0.950 14 residues pruned to eliminate duplicates Z: 7 5.263 1.308 0.413 0.727 1.000 0.833 N 0.947 8 residues pruned to eliminate duplicates Z: 8 2.174 1.314 0.507 0.334 0.571 0.286 CB 0.871 Z: 7 2.391 1.363 0.122 0.350 1.000 0.500 N 0.751 Z: 10 8.096 1.824 0.172 0.660 1.000 0.667 CB 1.088 12 residues pruned to eliminate duplicates Z: 6 5.541 1.826 0.275 0.689 0.800 0.600 CB 1.119 Z: 7 4.945 1.655 0.206 0.608 0.833 0.500 CB 1.095 Z: 6 4.226 1.829 0.005 0.667 0.800 0.600 CB 1.102 Z: 6 4.705 1.771 0.317 0.676 0.800 0.600 CB 0.959 Z: 16 13.064 1.733 0.613 0.773 1.000 0.533 CB 0.947 16 residues pruned to eliminate duplicates Z: 13 6.287 1.866 0.140 0.391 0.917 0.417 CB 1.045 12 residues pruned to eliminate duplicates Z: 8 6.558 1.570 0.254 0.555 0.857 0.286 C 1.392 Z: 7 5.061 1.486 0.435 0.803 1.000 0.667 CB 0.744 4 residues pruned to eliminate duplicates Z: 10 3.007 1.433 0.383 0.323 0.667 0.222 N 0.921 Z: 6 2.316 1.306 0.390 0.291 1.000 0.400 N 0.722 Z: 6 2.137 1.431 0.173 0.471 0.800 0.600 CB 0.734 Z: 7 3.773 1.525 0.415 0.497 0.833 0.500 CB 0.859 Z: 7 7.545 1.676 0.401 0.846 1.000 0.833 CB 0.974 Z: 6 4.030 1.578 0.396 0.294 0.800 0.200 CB 1.289 Z: 6 3.416 1.657 0.654 0.500 0.600 0.600 N 0.929 6 residues pruned to eliminate duplicates Z: 8 11.016 2.001 0.322 0.762 1.000 0.714 CB 1.248 8 residues pruned to eliminate duplicates Z: 6 2.988 1.514 0.503 0.421 0.800 0.600 N 0.797 6 residues pruned to eliminate duplicates Z: 9 9.716 1.598 0.875 0.549 0.875 0.750 CB 1.249 7 residues pruned to eliminate duplicates Z: 6 3.672 1.417 0.142 0.570 1.000 0.600 N 0.948 Z: 8 5.664 1.299 0.647 0.692 0.857 0.571 O 0.980 Z: 6 2.248 1.558 0.121 0.466 0.800 0.600 CB 0.745 Z: 9 7.211 1.592 0.530 0.499 0.875 0.375 CB 1.197 6 residues pruned to eliminate duplicates Z: 6 3.195 1.356 0.687 0.739 0.800 0.600 CB 0.630 Z: 6 2.965 1.365 0.402 0.664 0.800 0.800 CB 0.744 Z: 9 3.037 1.570 0.291 0.256 0.625 0.250 CB 1.121 7 residues pruned to eliminate duplicates Z: 8 3.823 1.531 0.426 0.387 0.571 0.571 CB 1.306 8 1.733 1.558 0.483 0.266 0.714 0.429 CB 0.518 ? Z: 7 3.114 1.589 0.160 0.298 0.833 0.333 N 1.038 Z: 6 2.171 1.488 0.257 0.429 0.600 0.400 CB 0.931 Z: 8 9.768 2.002 0.548 0.727 0.857 0.857 CB 1.133 8 residues pruned to eliminate duplicates Z: 18 7.231 1.625 0.481 0.404 0.824 0.412 CB 0.979 10 residues pruned to eliminate duplicates 6 1.731 1.390 0.241 0.420 0.600 0.400 CB 0.813 ? Z: 13 4.014 1.656 -0.017 0.362 0.750 0.417 CB 1.102 9 residues pruned to eliminate duplicates Z: 6 4.642 1.858 0.502 0.337 0.800 0.600 CB 1.111 6 residues pruned to eliminate duplicates Z: 6 4.135 1.329 0.508 0.661 0.800 0.800 CB 0.994 6 residues pruned to eliminate duplicates Z: 8 3.527 1.723 0.056 0.762 0.857 0.571 CB 0.677 8 residues pruned to eliminate duplicates Z: 6 2.166 1.622 0.353 0.230 0.600 0.200 N 1.008 5 residues pruned to eliminate duplicates Z: 9 5.686 1.807 0.429 0.423 0.750 0.500 CB 1.124 6 residues pruned to eliminate duplicates Z: 7 3.802 1.337 0.271 0.687 0.833 0.667 C 0.923 6 residues pruned to eliminate duplicates Z: 11 7.635 1.531 0.543 0.408 0.900 0.400 N 1.251 Z: 6 7.514 1.568 0.412 0.778 1.000 0.600 CB 1.187 Z: 18 9.152 1.931 0.622 0.507 0.824 0.706 CB 0.854 18 residues pruned to eliminate duplicates Z: 6 3.897 1.688 0.080 0.513 0.800 0.600 CB 1.181 6 residues pruned to eliminate duplicates Z: 11 5.653 1.588 0.644 0.240 0.700 0.400 N 1.322 11 residues pruned to eliminate duplicates Z: 20 7.581 1.634 0.450 0.359 0.895 0.368 CB 0.955 26 residues pruned to eliminate duplicates Z: 8 5.329 1.608 0.839 0.465 0.857 0.714 CB 0.824 8 residues pruned to eliminate duplicates Z: 10 5.186 1.590 0.405 0.381 0.778 0.667 CB 1.129 7 residues pruned to eliminate duplicates Z: 10 4.360 1.314 0.311 0.483 0.889 0.556 O 0.966 Z: 16 3.665 1.555 0.354 0.303 0.600 0.333 CB 0.933 11 residues pruned to eliminate duplicates Z: 11 3.675 1.521 0.395 0.322 0.500 0.300 N 1.332 Z: 6 2.080 1.274 0.364 0.268 0.800 0.400 CA 0.870 7 1.791 1.232 0.385 0.277 0.833 0.333 CB 0.662 ? Z: 11 3.376 1.511 0.332 0.142 0.700 0.300 CB 1.180 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.149 1.390 0.692 0.476 1.000 0.400 N 0.614 6 residues pruned to eliminate duplicates Z: 9 11.325 1.970 0.471 0.688 1.000 0.625 CB 1.163 10 residues pruned to eliminate duplicates Z: 8 2.618 1.066 0.862 0.246 0.857 0.143 CA 0.780 3 residues pruned to eliminate duplicates Z: 7 9.558 1.524 0.723 0.852 1.000 0.833 N 1.100 7 residues pruned to eliminate duplicates Z: 7 7.186 1.601 0.530 0.693 0.833 0.667 CB 1.205 7 residues pruned to eliminate duplicates Z: 7 8.102 1.602 0.725 0.822 1.000 0.833 N 0.905 7 residues pruned to eliminate duplicates Z: 7 8.473 1.614 0.962 0.731 1.000 0.833 N 0.888 7 residues pruned to eliminate duplicates Z: 9 10.330 2.111 0.151 0.706 0.875 0.500 CB 1.424 9 residues pruned to eliminate duplicates Z: 12 7.497 1.812 0.002 0.662 1.000 0.909 CB 1.071 10 residues pruned to eliminate duplicates Z: 10 10.094 2.015 0.021 0.731 1.000 0.667 CB 1.329 10 residues pruned to eliminate duplicates Z: 9 14.090 2.052 0.367 0.665 1.000 0.375 CB 1.525 8 residues pruned to eliminate duplicates Z: 7 9.736 2.175 0.174 0.694 0.833 0.667 CB 1.564 7 residues pruned to eliminate duplicates Z: 9 14.204 2.074 0.307 0.660 1.000 0.625 CB 1.598 9 residues pruned to eliminate duplicates Z: 9 12.515 1.982 0.393 0.672 0.875 0.500 N 1.563 9 residues pruned to eliminate duplicates Z: 9 15.813 2.027 0.533 0.719 1.000 0.750 CB 1.476 9 residues pruned to eliminate duplicates Z: 8 13.010 2.050 0.336 0.650 1.000 0.286 CB 1.562 8 residues pruned to eliminate duplicates Z: 8 10.525 1.732 0.444 0.696 1.000 0.714 CB 1.330 7 residues pruned to eliminate duplicates Z: 7 12.421 1.673 0.836 0.785 1.000 0.667 N 1.285 7 residues pruned to eliminate duplicates Z: 8 8.479 1.744 0.434 0.598 1.000 0.714 CB 1.167 8 residues pruned to eliminate duplicates Z: 9 6.521 1.654 0.470 0.503 0.875 0.500 CB 1.080 9 residues pruned to eliminate duplicates Z: 8 10.410 1.751 0.480 0.620 1.000 0.857 CB 1.356 8 residues pruned to eliminate duplicates Z: 8 10.124 1.661 0.589 0.719 0.857 0.714 CB 1.388 8 residues pruned to eliminate duplicates Z: 7 4.719 1.715 0.404 0.536 0.833 0.667 CB 0.927 6 residues pruned to eliminate duplicates Z: 9 8.390 1.541 0.765 0.707 1.000 0.750 CB 0.903 9 residues pruned to eliminate duplicates Z: 17 7.865 1.752 0.538 0.372 0.938 0.438 CB 0.892 22 residues pruned to eliminate duplicates Z: 8 10.099 1.746 0.707 0.693 0.857 0.571 N 1.252 8 residues pruned to eliminate duplicates Z: 19 6.566 1.717 0.373 0.385 0.944 0.444 CB 0.786 19 residues pruned to eliminate duplicates Z: 9 6.219 1.815 0.228 0.743 0.875 0.625 CB 0.907 9 residues pruned to eliminate duplicates Z: 9 8.253 1.812 0.546 0.662 0.875 0.750 CB 1.025 9 residues pruned to eliminate duplicates Z: 17 9.279 1.735 0.351 0.478 1.000 0.750 CB 1.012 17 residues pruned to eliminate duplicates Z: 9 9.263 1.772 0.556 0.745 0.875 0.500 CB 1.090 9 residues pruned to eliminate duplicates Z: 13 8.607 1.607 0.453 0.711 0.917 0.667 CB 0.959 10 residues pruned to eliminate duplicates Z: 12 11.873 1.757 0.426 0.817 0.909 0.818 CB 1.193 13 residues pruned to eliminate duplicates Z: 10 7.731 1.651 0.272 0.787 0.778 0.222 CA 1.226 10 residues pruned to eliminate duplicates Z: 13 8.417 1.666 0.429 0.568 0.833 0.417 CB 1.147 9 residues pruned to eliminate duplicates Z: 9 10.471 1.640 0.365 0.826 1.000 1.000 CB 1.247 9 residues pruned to eliminate duplicates Z: 9 9.745 1.595 0.323 0.844 1.000 0.750 CB 1.215 9 residues pruned to eliminate duplicates Z: 12 6.053 1.614 0.550 0.410 0.636 0.545 CB 1.259 12 residues pruned to eliminate duplicates Z: 11 9.780 1.566 0.515 0.594 0.900 0.500 O 1.324 11 residues pruned to eliminate duplicates Z: 10 8.842 1.602 0.412 0.678 0.889 0.444 O 1.244 10 residues pruned to eliminate duplicates Z: 8 2.801 1.844 -0.071 0.352 0.714 0.286 CB 1.015 8 residues pruned to eliminate duplicates Z: 7 3.640 1.841 -0.066 0.438 0.833 0.333 CB 1.106 7 residues pruned to eliminate duplicates Z: 9 3.606 1.619 0.114 0.321 0.875 0.375 CB 0.984 9 residues pruned to eliminate duplicates Z: 7 3.063 1.822 -0.185 0.407 0.833 0.333 CB 1.114 7 residues pruned to eliminate duplicates Z: 16 5.974 1.805 0.091 0.360 0.800 0.467 CB 1.138 16 residues pruned to eliminate duplicates Z: 8 3.523 1.881 -0.069 0.379 0.857 0.286 CB 1.010 8 residues pruned to eliminate duplicates Z: 6 3.332 1.842 0.134 0.281 0.800 0.400 CB 1.141 6 residues pruned to eliminate duplicates Z: 9 3.773 1.611 0.501 0.320 0.750 0.375 CB 0.897 9 residues pruned to eliminate duplicates Z: 9 2.707 1.539 0.156 0.332 0.750 0.250 CB 0.862 9 residues pruned to eliminate duplicates Z: 8 3.442 1.618 0.401 0.180 0.714 0.286 CB 1.182 8 residues pruned to eliminate duplicates Z: 16 7.206 1.763 0.297 0.309 0.733 0.467 N 1.372 16 residues pruned to eliminate duplicates Z: 6 6.309 1.866 0.460 0.562 0.800 0.200 N 1.219 6 residues pruned to eliminate duplicates Z: 6 6.302 1.879 0.478 0.607 0.800 0.400 N 1.146 6 residues pruned to eliminate duplicates Z: 6 5.303 1.875 0.178 0.637 0.800 0.600 N 1.180 6 residues pruned to eliminate duplicates Z: 7 9.233 1.771 0.773 0.665 1.000 0.833 CB 1.030 7 residues pruned to eliminate duplicates Z: 15 9.130 1.719 0.312 0.649 0.857 0.643 CB 1.099 15 residues pruned to eliminate duplicates Z: 15 6.871 1.721 0.396 0.405 0.786 0.357 CB 1.076 19 residues pruned to eliminate duplicates Z: 10 13.787 2.091 0.512 0.776 0.889 0.667 CB 1.282 10 residues pruned to eliminate duplicates Z: 8 3.653 1.784 0.206 0.382 0.571 0.286 CB 1.273 8 residues pruned to eliminate duplicates Z: 12 9.159 1.811 0.379 0.472 0.909 0.364 CB 1.251 12 residues pruned to eliminate duplicates Z: 7 5.335 1.948 0.413 0.457 0.667 0.333 N 1.241 7 residues pruned to eliminate duplicates Z: 25 9.891 1.697 0.603 0.407 0.750 0.375 CB 1.090 25 residues pruned to eliminate duplicates Z: 18 13.571 1.858 0.598 0.646 0.706 0.353 CB 1.371 18 residues pruned to eliminate duplicates Z: 16 10.460 1.856 0.572 0.575 0.800 0.467 CB 1.077 16 residues pruned to eliminate duplicates Z: 9 8.683 1.740 0.715 0.516 0.750 0.500 N 1.350 9 residues pruned to eliminate duplicates Z: 11 11.163 1.949 0.719 0.631 0.800 0.300 CB 1.165 11 residues pruned to eliminate duplicates Z: 13 11.687 1.867 0.521 0.605 0.833 0.500 CB 1.291 13 residues pruned to eliminate duplicates Z: 12 9.848 1.906 0.740 0.578 0.636 0.364 CB 1.304 12 residues pruned to eliminate duplicates Z: 12 10.534 1.902 0.624 0.618 0.727 0.545 CB 1.265 12 residues pruned to eliminate duplicates Z: 20 13.131 1.782 0.383 0.725 0.842 0.579 CB 1.184 20 residues pruned to eliminate duplicates Z: 22 12.505 1.717 0.687 0.538 0.810 0.571 CB 1.121 22 residues pruned to eliminate duplicates Z: 8 3.687 1.484 0.314 0.435 0.714 0.571 CB 1.070 8 residues pruned to eliminate duplicates Z: 15 9.147 1.785 0.548 0.672 0.714 0.643 CB 1.057 15 residues pruned to eliminate duplicates Z: 15 6.956 1.847 0.560 0.537 0.643 0.500 CB 0.968 15 residues pruned to eliminate duplicates Z: 18 16.258 1.780 0.699 0.740 0.941 0.765 CB 1.117 18 residues pruned to eliminate duplicates Z: 6 8.304 1.677 0.421 0.791 1.000 0.800 CB 1.207 4 residues pruned to eliminate duplicates Z: 21 14.932 1.816 0.220 0.854 1.000 0.700 CB 1.113 21 residues pruned to eliminate duplicates Z: 9 5.697 1.870 0.322 0.300 0.750 0.375 CB 1.359 9 residues pruned to eliminate duplicates Z: 10 8.415 1.723 0.483 0.410 0.889 0.444 N 1.358 10 residues pruned to eliminate duplicates Z: 14 9.234 1.689 0.607 0.339 0.846 0.385 CB 1.329 10 residues pruned to eliminate duplicates Z: 19 10.375 1.621 0.462 0.676 0.778 0.444 CB 1.128 19 residues pruned to eliminate duplicates Z: 15 4.894 1.562 0.492 0.248 0.714 0.429 CB 1.050 15 residues pruned to eliminate duplicates Z: 10 10.462 1.690 0.684 0.538 0.889 0.111 CB 1.329 13 residues pruned to eliminate duplicates Z: 7 11.422 1.743 0.481 0.840 1.000 0.500 CB 1.349 7 residues pruned to eliminate duplicates Z: 16 12.093 1.719 0.373 0.728 0.867 0.533 O 1.243 16 residues pruned to eliminate duplicates Z: 12 9.382 1.711 0.526 0.754 0.727 0.636 O 1.188 12 residues pruned to eliminate duplicates Z: 13 13.384 1.769 0.470 0.824 0.917 0.583 CB 1.225 13 residues pruned to eliminate duplicates Z: 14 11.743 1.706 0.396 0.769 0.846 0.692 O 1.273 14 residues pruned to eliminate duplicates Z: 14 12.297 1.773 0.320 0.713 0.923 0.462 CB 1.302 14 residues pruned to eliminate duplicates Z: 11 8.565 1.756 0.354 0.635 0.800 0.500 CB 1.254 11 residues pruned to eliminate duplicates Z: 13 16.076 1.802 0.486 0.822 0.917 0.750 CB 1.431 13 residues pruned to eliminate duplicates Z: 12 7.738 1.494 0.735 0.674 0.818 0.636 CB 0.937 12 residues pruned to eliminate duplicates Z: 15 10.988 1.670 0.510 0.580 0.929 0.786 CB 1.161 15 residues pruned to eliminate duplicates Z: 14 10.090 1.639 0.522 0.672 0.769 0.769 CB 1.245 14 residues pruned to eliminate duplicates Z: 14 11.907 1.666 0.333 0.772 0.923 0.692 CB 1.266 14 residues pruned to eliminate duplicates Z: 6 6.191 1.678 0.664 0.638 0.800 0.600 CB 1.089 Z: 9 5.393 1.505 0.362 0.684 0.875 0.625 CB 0.898 Z: 7 4.846 1.647 0.453 0.616 0.667 0.667 CB 1.111 7 residues pruned to eliminate duplicates Z: 9 2.130 1.486 0.183 0.212 0.625 0.000 N 0.963 Z: 11 15.284 1.831 0.492 0.841 1.000 0.700 CB 1.320 11 residues pruned to eliminate duplicates Z: 12 14.458 1.768 0.453 0.764 0.909 0.545 CB 1.477 11 residues pruned to eliminate duplicates Z: 9 11.497 1.885 0.483 0.827 0.875 0.875 CB 1.252 9 residues pruned to eliminate duplicates Z: 11 17.075 1.844 0.654 0.838 1.000 0.600 CB 1.323 11 residues pruned to eliminate duplicates Z: 12 11.213 1.808 0.379 0.679 0.909 0.636 CB 1.265 12 residues pruned to eliminate duplicates Z: 11 18.333 1.835 0.743 0.825 1.000 0.800 CB 1.368 11 residues pruned to eliminate duplicates Z: 10 12.334 1.780 0.559 0.860 1.000 0.889 CB 1.089 10 residues pruned to eliminate duplicates Z: 12 10.560 1.787 0.192 0.758 0.909 0.545 CB 1.306 12 residues pruned to eliminate duplicates Z: 12 13.573 1.801 0.644 0.788 1.000 0.909 CB 1.073 13 residues pruned to eliminate duplicates Z: 11 14.039 1.867 0.476 0.848 1.000 0.700 CB 1.195 11 residues pruned to eliminate duplicates Z: 17 9.772 1.590 0.676 0.571 0.875 0.750 CB 0.978 17 residues pruned to eliminate duplicates Z: 15 3.550 1.927 0.227 0.182 0.714 0.500 CB 0.824 15 residues pruned to eliminate duplicates Z: 7 2.179 1.309 0.468 0.438 1.000 1.000 CB 0.493 7 residues pruned to eliminate duplicates Z: 21 5.704 1.847 0.196 0.330 0.750 0.500 CB 0.928 18 residues pruned to eliminate duplicates Z: 6 4.173 2.061 0.187 0.392 0.800 0.400 CB 1.070 8 residues pruned to eliminate duplicates Z: 9 6.787 1.674 0.022 0.688 1.000 0.625 CB 1.180 5 residues pruned to eliminate duplicates Z: 10 6.021 1.592 0.590 0.556 0.667 0.333 CB 1.125 10 residues pruned to eliminate duplicates Z: 8 4.115 1.538 0.529 0.220 0.857 0.429 N 1.072 8 residues pruned to eliminate duplicates Z: 8 2.394 1.591 0.190 0.295 0.571 0.143 N 1.052 8 residues pruned to eliminate duplicates Z: 13 4.508 1.710 0.284 0.412 0.667 0.417 CB 0.975 13 residues pruned to eliminate duplicates Z: 14 7.363 1.578 0.784 0.456 0.769 0.538 CB 0.986 19 residues pruned to eliminate duplicates Z: 9 7.910 1.656 0.661 0.824 0.875 0.375 CB 0.878 9 residues pruned to eliminate duplicates Z: 17 11.142 1.793 0.268 0.519 0.875 0.625 CB 1.375 17 residues pruned to eliminate duplicates Z: 13 6.960 1.552 0.473 0.417 0.917 0.333 CB 1.046 13 residues pruned to eliminate duplicates Z: 22 13.370 1.720 0.391 0.640 0.952 0.619 CB 1.124 37 residues pruned to eliminate duplicates Z: 17 11.164 1.428 0.542 0.791 0.938 0.688 CB 1.047 17 residues pruned to eliminate duplicates Z: 11 11.458 1.587 0.571 0.687 1.000 0.500 CB 1.224 11 residues pruned to eliminate duplicates Z: 18 11.657 1.746 0.634 0.610 0.824 0.647 CB 1.083 18 residues pruned to eliminate duplicates Z: 12 5.729 1.734 0.562 0.422 0.727 0.455 CB 0.951 12 residues pruned to eliminate duplicates Z: 20 9.438 1.700 0.216 0.589 0.895 0.684 CB 1.075 20 residues pruned to eliminate duplicates Z: 11 8.236 1.725 0.566 0.544 0.900 0.500 CB 1.025 11 residues pruned to eliminate duplicates Z: 8 7.225 1.814 0.787 0.709 0.857 0.714 CB 0.813 8 residues pruned to eliminate duplicates Z: 9 7.928 1.609 0.612 0.719 0.875 0.625 CB 1.013 9 residues pruned to eliminate duplicates Z: 11 7.529 1.723 0.453 0.561 1.000 0.600 CB 0.896 11 residues pruned to eliminate duplicates Z: 10 6.425 1.641 0.108 0.657 0.889 0.556 CB 1.145 10 residues pruned to eliminate duplicates Z: 13 7.261 1.702 0.346 0.444 0.917 0.333 CB 1.058 Z: 6 3.485 1.416 0.774 0.291 0.800 0.600 CA 0.980 6 residues pruned to eliminate duplicates Z: 13 6.410 1.758 0.458 0.358 0.833 0.500 CB 1.010 13 residues pruned to eliminate duplicates Z: 13 7.012 1.720 0.535 0.360 0.833 0.500 CB 1.070 13 residues pruned to eliminate duplicates Z: 12 5.744 1.814 0.212 0.354 0.818 0.273 CB 1.128 12 residues pruned to eliminate duplicates Z: 14 6.519 1.711 0.380 0.378 0.846 0.462 CB 1.030 14 residues pruned to eliminate duplicates 6 1.861 1.414 -0.082 0.185 0.800 0.000 O 1.171 ? Z: 7 3.773 1.377 0.640 0.343 0.833 0.000 N 0.971 5 residues pruned to eliminate duplicates Z: 10 9.850 1.788 0.520 0.701 1.000 0.778 CB 1.006 10 residues pruned to eliminate duplicates Z: 22 9.423 1.731 0.337 0.472 0.810 0.476 CB 1.129 22 residues pruned to eliminate duplicates Z: 11 6.835 1.706 0.180 0.669 0.900 0.800 CB 1.021 11 residues pruned to eliminate duplicates Z: 17 10.612 1.784 0.298 0.607 0.875 0.688 CB 1.183 17 residues pruned to eliminate duplicates Z: 17 11.867 1.805 0.372 0.616 0.875 0.625 CB 1.227 17 residues pruned to eliminate duplicates Z: 22 9.148 1.703 0.421 0.468 0.857 0.619 CB 0.994 22 residues pruned to eliminate duplicates Z: 19 9.563 1.700 0.286 0.555 0.833 0.500 CB 1.172 19 residues pruned to eliminate duplicates Z: 12 6.521 1.891 0.200 0.415 0.727 0.091 CB 1.303 12 residues pruned to eliminate duplicates Z: 15 10.228 2.016 0.392 0.466 0.786 0.500 CB 1.285 15 residues pruned to eliminate duplicates Z: 10 9.211 2.003 0.348 0.389 0.889 0.111 CB 1.440 10 residues pruned to eliminate duplicates Z: 15 8.554 1.991 0.618 0.359 0.714 0.357 CB 1.157 15 residues pruned to eliminate duplicates Z: 36 14.048 1.805 0.492 0.447 0.771 0.514 CB 1.207 36 residues pruned to eliminate duplicates Z: 7 5.054 1.571 0.568 0.554 0.833 0.667 CB 0.954 7 residues pruned to eliminate duplicates Z: 17 9.463 1.922 0.458 0.374 0.750 0.375 CB 1.288 17 residues pruned to eliminate duplicates Z: 10 6.572 1.915 0.561 0.436 0.667 0.556 CB 1.175 10 residues pruned to eliminate duplicates Z: 13 8.182 1.775 0.783 0.373 0.667 0.500 CB 1.282 13 residues pruned to eliminate duplicates Z: 16 11.083 2.015 0.434 0.422 0.800 0.533 CB 1.343 10 residues pruned to eliminate duplicates Z: 11 7.925 1.624 0.355 0.679 1.000 0.700 CB 0.966 15 residues pruned to eliminate duplicates Z: 10 10.038 1.599 0.580 0.755 1.000 0.778 CB 1.056 10 residues pruned to eliminate duplicates Z: 15 9.484 1.629 0.475 0.475 0.929 0.429 CB 1.165 11 residues pruned to eliminate duplicates Z: 8 12.297 1.780 0.681 0.868 1.000 0.714 CB 1.135 8 residues pruned to eliminate duplicates Z: 11 12.021 1.778 0.376 0.766 1.000 0.700 CB 1.227 15 residues pruned to eliminate duplicates Z: 8 7.645 1.655 0.791 0.802 0.857 0.571 CB 0.874 8 residues pruned to eliminate duplicates Z: 12 10.911 1.526 0.811 0.599 1.000 0.545 CB 1.083 12 residues pruned to eliminate duplicates Z: 12 8.648 1.643 0.557 0.583 0.818 0.364 N 1.151 12 residues pruned to eliminate duplicates Z: 12 7.683 1.643 0.782 0.366 0.909 0.182 N 1.004 12 residues pruned to eliminate duplicates Z: 7 4.930 1.688 0.719 0.327 0.833 0.333 CB 1.006 7 residues pruned to eliminate duplicates Z: 8 5.502 1.653 0.266 0.433 1.000 0.286 N 1.064 8 residues pruned to eliminate duplicates Z: 26 14.499 1.913 0.404 0.485 0.960 0.600 CB 1.142 26 residues pruned to eliminate duplicates Z: 11 8.676 1.813 0.343 0.493 1.000 0.500 CB 1.134 11 residues pruned to eliminate duplicates Z: 11 6.320 1.831 0.245 0.491 1.000 0.600 CB 0.885 11 residues pruned to eliminate duplicates Z: 6 3.871 1.856 0.395 0.131 1.000 0.400 CB 1.060 6 residues pruned to eliminate duplicates Z: 22 5.639 1.861 0.241 0.288 0.857 0.524 CB 0.788 22 residues pruned to eliminate duplicates Z: 31 7.512 1.745 0.385 0.295 0.667 0.433 CB 1.071 31 residues pruned to eliminate duplicates Z: 31 15.638 1.838 0.583 0.507 0.867 0.500 CB 1.125 34 residues pruned to eliminate duplicates Z: 10 5.839 1.340 0.427 0.622 1.000 0.889 N 0.908 10 residues pruned to eliminate duplicates Z: 13 11.279 1.901 0.594 0.573 0.917 0.750 CB 1.092 13 residues pruned to eliminate duplicates Z: 11 11.458 1.947 0.584 0.646 0.900 0.600 CB 1.139 11 residues pruned to eliminate duplicates Z: 18 10.434 1.969 0.563 0.480 0.824 0.471 CB 1.019 18 residues pruned to eliminate duplicates Z: 12 11.274 2.054 0.490 0.573 1.000 0.727 CB 1.035 12 residues pruned to eliminate duplicates Z: 17 12.787 2.004 0.659 0.507 0.875 0.562 CB 1.091 17 residues pruned to eliminate duplicates Z: 22 10.453 1.968 0.399 0.465 0.810 0.571 CB 1.060 22 residues pruned to eliminate duplicates Z: 10 7.576 1.984 0.265 0.415 1.000 0.778 CB 1.099 10 residues pruned to eliminate duplicates Z: 37 11.843 1.827 0.425 0.459 0.778 0.444 CB 1.017 37 residues pruned to eliminate duplicates Z: 25 10.768 1.708 0.354 0.432 0.833 0.583 CB 1.224 22 residues pruned to eliminate duplicates Z: 30 10.127 1.776 0.361 0.435 0.828 0.448 CB 1.006 26 residues pruned to eliminate duplicates Z: 15 4.175 1.525 0.651 0.236 0.571 0.286 CB 1.054 15 residues pruned to eliminate duplicates Z: 6 3.552 1.588 0.053 0.655 0.800 0.600 N 1.029 6 residues pruned to eliminate duplicates Z: 28 8.423 1.791 0.488 0.348 0.704 0.481 CB 1.020 28 residues pruned to eliminate duplicates 8 0.697 1.390 -0.021 0.323 0.857 0.286 CB 0.274 ? Z: 8 3.746 1.547 0.317 0.431 1.000 0.571 CB 0.746 8 residues pruned to eliminate duplicates Z: 12 2.800 1.526 0.214 0.363 0.727 0.455 CB 0.726 12 residues pruned to eliminate duplicates Z: 9 3.353 1.555 0.121 0.461 0.875 0.375 CB 0.809 9 residues pruned to eliminate duplicates Z: 13 4.038 1.567 0.334 0.260 0.667 0.167 CB 1.100 20 residues pruned to eliminate duplicates Z: 6 3.096 1.581 0.369 0.422 0.600 0.400 O 1.156 Z: 6 3.654 1.583 0.368 0.402 1.000 0.800 N 0.836 6 residues pruned to eliminate duplicates Z: 6 2.961 1.425 0.281 0.760 1.000 0.400 CB 0.576 Z: 7 5.027 1.558 0.143 0.873 0.833 0.833 CB 1.007 10 residues pruned to eliminate duplicates Z: 11 8.033 1.648 0.318 0.797 0.900 0.800 CB 1.002 8 residues pruned to eliminate duplicates Z: 8 6.681 1.636 0.566 0.657 0.857 0.429 CB 0.993 14 residues pruned to eliminate duplicates Z: 9 6.717 1.375 0.497 0.706 0.875 0.500 CB 1.093 9 residues pruned to eliminate duplicates Z: 7 4.696 1.582 0.543 0.635 0.833 0.500 CB 0.831 7 residues pruned to eliminate duplicates Z: 6 6.139 1.671 0.535 0.613 0.800 0.600 CB 1.202 6 residues pruned to eliminate duplicates Z: 6 6.547 1.297 0.809 0.730 1.000 0.400 CB 1.014 4 residues pruned to eliminate duplicates Z: 9 2.232 1.322 0.347 0.206 0.625 0.625 CB 1.004 7 residues pruned to eliminate duplicates Z: 6 3.995 1.588 0.300 0.456 0.800 0.000 O 1.132 6 residues pruned to eliminate duplicates Z: 10 5.014 1.725 0.363 0.320 0.667 0.222 N 1.300 6 residues pruned to eliminate duplicates Z: 6 7.183 1.820 0.508 0.725 1.000 0.200 CB 0.955 6 residues pruned to eliminate duplicates Z: 12 3.339 1.606 0.369 0.254 0.636 0.182 CB 0.954 12 residues pruned to eliminate duplicates Z: 10 10.554 1.837 0.656 0.608 0.889 0.222 CB 1.174 10 residues pruned to eliminate duplicates Z: 23 10.543 1.771 0.428 0.427 0.727 0.182 N 1.319 29 residues pruned to eliminate duplicates Z: 14 10.353 1.649 0.398 0.828 0.846 0.385 O 1.109 14 residues pruned to eliminate duplicates Z: 11 7.467 1.768 0.224 0.581 0.800 0.300 CB 1.262 11 residues pruned to eliminate duplicates Z: 12 10.473 1.744 0.301 0.673 0.909 0.545 N 1.306 12 residues pruned to eliminate duplicates Z: 9 4.030 1.633 0.471 0.494 0.625 0.625 N 0.954 9 residues pruned to eliminate duplicates Z: 8 13.591 1.951 0.585 0.603 1.000 0.571 CB 1.506 8 residues pruned to eliminate duplicates Z: 19 11.286 1.787 0.553 0.591 0.778 0.389 CB 1.129 19 residues pruned to eliminate duplicates Z: 9 7.135 1.726 0.589 0.602 0.750 0.375 N 1.113 9 residues pruned to eliminate duplicates Z: 14 9.693 1.564 0.655 0.583 0.769 0.462 CB 1.247 13 residues pruned to eliminate duplicates Z: 14 16.650 1.781 0.554 0.810 0.923 0.462 CB 1.380 15 residues pruned to eliminate duplicates Z: 16 15.451 1.690 0.474 0.861 1.000 0.733 CB 1.177 16 residues pruned to eliminate duplicates Z: 18 15.797 1.729 0.615 0.811 0.824 0.529 CB 1.271 18 residues pruned to eliminate duplicates Z: 13 13.063 1.809 0.626 0.749 0.833 0.833 N 1.232 13 residues pruned to eliminate duplicates Z: 18 5.801 1.697 0.109 0.355 0.706 0.294 CB 1.238 Z: 6 4.167 1.783 0.109 0.475 0.800 0.000 CB 1.208 6 residues pruned to eliminate duplicates Z: 11 4.749 1.745 0.041 0.504 0.800 0.500 CB 1.030 11 residues pruned to eliminate duplicates Z: 15 6.263 1.557 0.319 0.316 0.857 0.214 CB 1.166 20 residues pruned to eliminate duplicates Z: 6 2.428 1.305 0.191 0.506 0.800 0.200 O 0.867 6 residues pruned to eliminate duplicates Z: 9 3.977 1.704 0.089 0.360 0.750 0.125 CB 1.175 9 residues pruned to eliminate duplicates Z: 9 4.731 1.739 0.403 0.379 0.625 0.125 CB 1.247 9 residues pruned to eliminate duplicates Z: 11 2.607 1.565 -0.063 0.324 0.700 0.200 CB 0.975 11 residues pruned to eliminate duplicates Z: 7 2.168 1.661 0.349 0.149 0.667 0.333 CB 0.913 7 residues pruned to eliminate duplicates Z: 7 5.132 1.605 0.305 0.326 0.833 0.500 CB 1.454 7 residues pruned to eliminate duplicates Z: 6 5.674 1.532 0.606 0.465 0.800 0.400 CB 1.336 6 residues pruned to eliminate duplicates 412 residues left after pruning, divided into chains as follows: A: 10 B: 12 C: 8 D: 8 E: 6 F: 6 G: 7 H: 6 I: 9 J: 11 K: 8 L: 12 M: 8 N: 22 O: 13 P: 11 Q: 33 R: 14 S: 14 T: 12 U: 15 V: 15 W: 39 X: 49 Y: 13 Z: 35 Z: 16 CC for partial structure against native data = 20.11 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.479, Connect. = 0.692 for dens.mod. cycle 1 = 0.300, Contrast = 0.544, Connect. = 0.711 for dens.mod. cycle 2 = 0.300, Contrast = 0.597, Connect. = 0.739 for dens.mod. cycle 3 = 0.300, Contrast = 0.596, Connect. = 0.745 for dens.mod. cycle 4 = 0.300, Contrast = 0.598, Connect. = 0.749 for dens.mod. cycle 5 = 0.300, Contrast = 0.598, Connect. = 0.753 for dens.mod. cycle 6 = 0.300, Contrast = 0.600, Connect. = 0.756 for dens.mod. cycle 7 = 0.300, Contrast = 0.600, Connect. = 0.759 for dens.mod. cycle 8 = 0.300, Contrast = 0.600, Connect. = 0.760 for dens.mod. cycle 9 = 0.300, Contrast = 0.599, Connect. = 0.762 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3022 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 727 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 8.400 1.782 0.430 0.631 0.900 0.800 CB 1.025 B: 9 10.124 1.614 0.347 0.847 1.000 0.875 CB 1.222 C: 9 6.203 1.919 0.433 0.437 1.000 0.375 CB 0.852 D: 7 4.260 1.735 0.023 0.825 0.833 0.833 CB 0.887 E: 7 7.592 1.702 0.152 0.790 1.000 0.833 CB 1.226 7 residues pruned to eliminate duplicates F: 8 8.185 1.587 0.263 0.852 0.857 0.714 N 1.332 8 residues pruned to eliminate duplicates G: 8 10.703 1.908 0.842 0.620 0.714 0.714 CB 1.439 H: 6 2.657 1.872 0.477 0.648 0.800 0.800 CB 0.468 I: 12 4.301 1.760 0.640 0.822 1.000 0.727 CB 0.340 J: 6 3.997 1.680 0.336 0.557 0.800 0.600 CB 0.941 K: 23 20.432 1.804 0.553 0.832 0.909 0.682 CB 1.285 L: 6 3.842 1.432 0.188 0.744 0.800 0.600 O 1.015 M: 6 4.783 1.632 0.553 0.289 0.800 0.600 CB 1.338 N: 13 7.536 1.885 0.379 0.445 0.667 0.583 CB 1.329 10 residues pruned to eliminate duplicates O: 8 5.130 1.625 0.447 0.849 0.857 0.714 CB 0.713 7 1.287 1.555 0.720 0.371 0.833 0.333 CB 0.271 ? P: 20 16.249 1.791 0.819 0.801 0.684 0.579 CB 1.286 20 residues pruned to eliminate duplicates Q: 6 5.351 1.727 0.492 0.858 0.800 0.800 CB 0.855 R: 11 12.571 1.660 0.350 0.739 1.000 0.900 O 1.432 S: 7 11.117 1.723 0.606 0.721 1.000 0.667 CB 1.343 T: 7 3.550 1.869 0.208 0.506 0.667 0.500 CB 0.957 U: 10 9.913 1.822 0.066 0.866 1.000 0.778 CB 1.245 V: 7 6.247 1.937 -0.028 0.701 1.000 0.500 CB 1.128 W: 9 11.192 1.588 0.620 0.863 1.000 0.875 CB 1.129 X: 8 8.130 1.653 0.332 0.722 1.000 0.714 CB 1.142 6 residues pruned to eliminate duplicates Y: 7 4.622 1.577 0.733 0.419 0.667 0.333 CB 1.127 6 residues pruned to eliminate duplicates Z: 7 4.291 1.880 1.069 0.830 0.500 0.333 CB 0.678 Z: 6 6.608 1.429 0.499 0.791 1.000 0.800 O 1.068 7 1.920 1.615 0.645 0.249 0.500 0.333 CB 0.788 ? Z: 15 7.555 1.750 0.207 0.351 0.929 0.500 CB 1.210 Z: 10 8.714 1.947 0.152 0.541 1.000 0.556 N 1.245 Z: 9 9.655 1.594 0.364 0.870 1.000 0.875 CB 1.146 Z: 12 15.692 1.785 0.578 0.838 1.000 0.818 CB 1.255 9 residues pruned to eliminate duplicates Z: 6 2.080 1.496 0.179 0.732 1.000 1.000 O 0.428 5 residues pruned to eliminate duplicates Z: 7 10.493 1.816 0.481 0.873 1.000 0.667 CB 1.160 8 residues pruned to eliminate duplicates Z: 10 5.967 1.883 0.072 0.666 0.889 0.778 CB 0.951 7 residues pruned to eliminate duplicates Z: 7 3.911 1.589 0.620 0.291 0.833 0.333 CB 0.941 Z: 6 2.504 1.520 0.230 0.579 0.800 0.400 CB 0.693 Z: 22 17.745 1.794 0.607 0.842 0.952 0.571 CB 1.051 22 residues pruned to eliminate duplicates Z: 7 5.128 1.713 0.269 0.646 1.000 0.833 CB 0.840 Z: 16 16.891 1.800 0.652 0.820 0.867 0.600 O 1.282 7 residues pruned to eliminate duplicates Z: 8 6.121 1.949 -0.103 0.556 1.000 0.857 N 1.253 8 residues pruned to eliminate duplicates Z: 9 12.924 2.104 0.284 0.683 1.000 0.750 CB 1.430 10 residues pruned to eliminate duplicates Z: 7 3.104 1.513 0.414 0.349 0.667 0.333 CB 1.047 Z: 6 4.585 1.755 0.484 0.560 0.600 0.600 CB 1.238 Z: 8 5.762 1.778 0.819 0.777 0.857 0.714 CB 0.615 Z: 9 4.788 1.640 0.448 0.266 0.750 0.250 N 1.241 Z: 12 13.082 1.631 0.458 0.855 0.909 0.636 CB 1.347 11 residues pruned to eliminate duplicates Z: 9 4.163 1.749 -0.029 0.484 1.000 0.625 CB 0.881 Z: 14 7.032 1.738 0.288 0.485 0.923 0.462 CB 0.958 Z: 15 6.308 1.880 0.303 0.426 0.786 0.571 CB 0.946 Z: 8 7.859 1.810 0.230 0.562 1.000 0.714 N 1.257 Z: 13 14.751 1.978 0.279 0.834 1.000 0.583 CB 1.262 13 residues pruned to eliminate duplicates Z: 9 10.907 1.757 0.244 0.763 1.000 0.875 N 1.397 9 residues pruned to eliminate duplicates Z: 6 3.138 1.432 0.387 0.635 0.800 0.800 O 0.778 Z: 16 11.113 1.882 0.376 0.780 0.733 0.600 CB 1.181 16 residues pruned to eliminate duplicates Z: 7 4.804 1.631 0.306 0.417 0.833 0.500 CB 1.206 Z: 12 9.838 1.926 0.310 0.757 0.818 0.727 CB 1.143 12 residues pruned to eliminate duplicates Z: 7 2.384 1.561 0.324 0.401 1.000 0.667 CB 0.523 Z: 9 2.965 1.574 0.358 0.300 0.625 0.375 CB 0.980 Z: 8 6.438 1.698 0.092 0.863 1.000 0.714 CB 0.963 7 residues pruned to eliminate duplicates Z: 7 9.315 1.913 0.455 0.645 1.000 0.833 CB 1.194 7 residues pruned to eliminate duplicates Z: 18 18.620 1.743 0.723 0.867 0.882 0.412 CB 1.247 19 residues pruned to eliminate duplicates Z: 6 2.027 1.641 -0.350 0.605 0.800 0.400 CB 0.962 Z: 11 8.706 1.821 0.237 0.698 1.000 0.700 CB 1.020 11 residues pruned to eliminate duplicates Z: 11 5.981 1.823 0.338 0.417 0.700 0.600 CB 1.208 Z: 7 3.692 1.679 0.595 0.577 0.667 0.500 CB 0.784 19 residues pruned to eliminate duplicates Z: 15 12.372 1.888 0.609 0.356 0.929 0.286 CB 1.369 Z: 6 2.715 1.754 -0.055 0.534 0.800 0.400 CB 0.885 Z: 12 10.871 1.705 0.410 0.824 0.909 0.727 CB 1.133 12 residues pruned to eliminate duplicates Z: 7 11.287 1.789 0.594 0.733 0.833 0.500 CB 1.572 7 residues pruned to eliminate duplicates Z: 9 8.979 1.640 0.451 0.768 0.875 0.375 CB 1.203 9 residues pruned to eliminate duplicates Z: 13 18.604 1.854 0.608 0.830 1.000 0.667 CB 1.354 12 residues pruned to eliminate duplicates Z: 12 3.909 1.703 0.509 0.446 0.727 0.364 CB 0.667 12 residues pruned to eliminate duplicates Z: 7 3.828 1.386 0.431 0.397 1.000 0.667 CB 0.879 Z: 28 13.147 1.861 0.562 0.538 0.815 0.593 CB 1.029 Z: 12 19.634 2.046 0.464 0.865 1.000 0.727 CB 1.449 12 residues pruned to eliminate duplicates Z: 12 6.825 1.793 0.205 0.615 1.000 0.636 CB 0.854 12 residues pruned to eliminate duplicates Z: 21 18.338 1.832 0.566 0.845 0.850 0.600 CB 1.250 21 residues pruned to eliminate duplicates Z: 8 2.192 1.476 0.264 0.206 0.571 0.286 CB 1.100 Z: 9 8.981 1.597 0.663 0.655 0.875 0.375 N 1.183 15 residues pruned to eliminate duplicates Z: 25 12.317 1.892 0.506 0.522 0.833 0.542 CB 1.037 25 residues pruned to eliminate duplicates Z: 6 2.240 1.821 -0.037 0.767 0.800 0.800 CB 0.563 6 residues pruned to eliminate duplicates Z: 8 5.340 1.583 0.061 0.466 1.000 0.429 CB 1.244 Z: 6 9.056 1.621 0.942 0.759 1.000 0.800 CB 1.022 3 residues pruned to eliminate duplicates Z: 8 5.083 1.772 0.126 0.785 0.857 0.714 CB 0.874 Z: 7 3.058 1.689 0.132 0.794 0.833 0.667 CB 0.605 Z: 6 2.231 1.528 0.239 0.360 0.600 0.400 CB 1.021 Z: 7 2.572 1.454 0.098 0.421 0.833 0.500 CB 0.857 Z: 8 4.554 1.761 0.129 0.461 0.857 0.429 CB 1.051 5 residues pruned to eliminate duplicates Z: 6 4.589 1.616 0.042 0.600 1.000 0.800 CB 1.107 Z: 6 3.951 1.665 0.383 0.637 0.800 0.600 CB 0.843 Z: 7 6.657 1.868 0.487 0.400 0.833 0.500 CB 1.305 Z: 8 6.771 1.681 0.565 0.559 1.000 0.429 CB 0.918 5 residues pruned to eliminate duplicates Z: 6 3.547 1.381 0.894 0.365 0.600 0.400 N 1.168 Z: 9 11.165 1.936 0.688 0.462 0.875 0.625 CB 1.435 15 residues pruned to eliminate duplicates Z: 7 3.939 1.718 -0.021 0.529 0.833 0.667 CB 1.114 Z: 8 4.263 1.685 0.262 0.308 0.857 0.429 CB 1.094 8 residues pruned to eliminate duplicates Z: 13 12.727 1.699 0.428 0.790 0.917 0.583 CB 1.281 12 residues pruned to eliminate duplicates Z: 7 2.327 1.645 0.079 0.336 0.667 0.500 N 0.961 Z: 8 4.931 1.624 0.257 0.468 0.857 0.429 N 1.101 Z: 8 5.930 1.744 0.228 0.477 0.714 0.429 O 1.499 Z: 13 10.099 1.800 0.367 0.539 0.917 0.583 CB 1.244 14 residues pruned to eliminate duplicates Z: 7 4.366 1.645 0.169 0.488 0.833 0.333 CB 1.126 6 1.594 1.310 0.440 0.291 0.600 0.400 CB 0.797 ? Z: 8 3.167 1.541 0.078 0.326 0.714 0.429 CB 1.220 Z: 14 13.412 1.656 0.583 0.756 0.923 0.615 CB 1.224 14 residues pruned to eliminate duplicates 6 1.651 1.574 -0.170 0.411 0.800 0.400 N 0.776 ? Z: 18 11.788 1.787 0.588 0.415 0.824 0.412 CB 1.338 25 residues pruned to eliminate duplicates Z: 14 5.507 1.625 0.556 0.304 0.615 0.462 N 1.220 14 residues pruned to eliminate duplicates Z: 8 3.346 1.570 0.206 0.400 0.857 0.429 CB 0.866 8 residues pruned to eliminate duplicates Z: 6 2.858 1.903 0.571 0.337 0.800 0.400 CB 0.639 Z: 6 3.421 1.392 0.703 0.662 0.600 0.200 N 0.925 Z: 15 14.013 1.655 0.468 0.758 1.000 0.643 CB 1.225 14 residues pruned to eliminate duplicates Z: 8 5.447 1.475 0.568 0.445 0.857 0.429 CB 1.099 8 residues pruned to eliminate duplicates Z: 8 2.400 1.470 0.713 0.314 0.429 0.286 N 1.032 8 residues pruned to eliminate duplicates 6 1.725 1.633 0.367 0.682 0.800 0.600 CB 0.365 ? Z: 9 4.040 1.543 0.268 0.403 0.625 0.375 N 1.294 Z: 7 7.349 1.949 0.352 0.595 0.833 0.833 CB 1.248 7 residues pruned to eliminate duplicates Z: 6 8.580 1.934 0.074 0.567 1.000 0.600 CB 1.731 7 residues pruned to eliminate duplicates Z: 15 6.629 1.753 0.564 0.386 0.643 0.500 CB 1.134 15 residues pruned to eliminate duplicates 6 1.971 1.444 -0.211 0.362 0.800 0.400 CB 1.122 ? Z: 8 2.861 1.440 0.411 0.455 0.857 0.714 N 0.650 Z: 7 4.209 1.907 0.479 0.502 0.833 0.333 CB 0.730 7 residues pruned to eliminate duplicates Z: 7 3.297 1.837 0.368 0.372 0.500 0.500 N 1.228 Z: 10 11.064 1.871 0.396 0.698 0.889 0.667 CB 1.326 10 residues pruned to eliminate duplicates Z: 13 9.799 1.728 0.694 0.729 0.750 0.500 CB 1.048 13 residues pruned to eliminate duplicates Z: 9 3.434 1.431 0.387 0.444 0.625 0.500 CB 1.036 Z: 6 5.029 1.736 0.147 0.640 0.800 0.800 CB 1.237 7 residues pruned to eliminate duplicates 8 1.912 1.342 0.113 0.274 0.714 0.429 CB 0.875 ? Z: 10 5.230 1.543 0.545 0.431 0.778 0.444 CB 1.010 7 residues pruned to eliminate duplicates Z: 8 5.276 1.820 0.371 0.446 1.000 0.286 CB 0.846 5 residues pruned to eliminate duplicates Z: 12 8.435 1.959 0.535 0.848 1.000 0.636 CB 0.628 14 residues pruned to eliminate duplicates Z: 8 8.399 1.674 0.347 0.663 1.000 0.571 CB 1.210 7 residues pruned to eliminate duplicates Z: 7 3.594 1.566 0.078 0.386 0.833 0.333 N 1.176 Z: 11 10.005 1.696 0.493 0.742 0.800 0.600 CB 1.257 Z: 6 2.712 1.295 0.709 0.315 1.000 0.400 N 0.672 Z: 6 3.310 1.460 0.248 0.616 0.800 0.600 CB 0.910 Z: 6 2.993 1.514 0.105 0.419 0.800 0.600 O 1.088 Z: 25 9.166 1.809 0.420 0.412 0.792 0.375 CB 1.009 25 residues pruned to eliminate duplicates Z: 9 2.809 1.555 0.394 0.500 0.875 0.750 CB 0.524 Z: 6 3.462 1.966 0.195 0.528 1.000 0.600 CB 0.641 5 residues pruned to eliminate duplicates Z: 11 8.492 1.434 0.550 0.853 0.900 0.900 CB 0.992 11 residues pruned to eliminate duplicates Z: 6 5.608 1.923 0.299 0.493 0.800 0.600 CB 1.263 6 residues pruned to eliminate duplicates 8 1.716 1.536 0.452 0.208 0.571 0.571 CB 0.718 ? Z: 7 3.815 1.642 0.091 0.686 1.000 0.667 CB 0.733 Z: 7 5.965 1.366 0.456 0.596 1.000 0.667 O 1.118 Z: 6 7.320 1.706 0.315 0.839 1.000 0.800 CB 1.090 6 residues pruned to eliminate duplicates Z: 9 3.607 1.562 0.449 0.395 0.750 0.500 CB 0.839 Z: 11 2.846 1.238 0.334 0.149 0.900 0.300 C 0.933 Z: 9 3.403 1.641 0.222 0.406 0.750 0.500 CB 0.883 8 residues pruned to eliminate duplicates Z: 24 14.573 1.776 0.526 0.608 0.957 0.739 CB 1.058 22 residues pruned to eliminate duplicates Z: 8 7.752 1.402 0.482 0.733 1.000 0.571 CB 1.143 Z: 10 4.458 1.521 0.182 0.303 0.889 0.444 CB 1.158 10 residues pruned to eliminate duplicates Z: 11 8.714 1.694 0.344 0.580 1.000 0.600 CB 1.120 10 residues pruned to eliminate duplicates Z: 8 4.175 1.523 0.611 0.350 0.714 0.429 N 1.060 6 1.891 1.458 0.023 0.100 0.800 0.400 O 1.182 ? Z: 8 6.198 1.537 0.079 0.885 1.000 0.857 CB 1.020 Z: 6 3.409 1.804 0.310 0.695 0.800 0.600 CB 0.675 6 residues pruned to eliminate duplicates Z: 13 8.424 1.644 0.317 0.577 0.917 0.667 CB 1.138 7 residues pruned to eliminate duplicates Z: 10 7.878 1.675 0.406 0.863 0.889 0.444 CB 0.920 10 residues pruned to eliminate duplicates Z: 6 3.177 1.724 0.050 0.385 0.800 0.600 CB 1.109 6 residues pruned to eliminate duplicates Z: 13 5.999 1.775 0.454 0.290 0.833 0.500 CB 1.020 Z: 6 2.615 1.393 0.274 0.436 1.000 0.600 CB 0.704 6 1.617 1.313 0.876 0.100 0.600 0.400 O 0.816 ? Z: 8 9.007 1.867 0.524 0.506 0.857 0.714 CB 1.387 8 residues pruned to eliminate duplicates Z: 17 9.183 1.658 0.354 0.468 0.875 0.438 CB 1.208 21 residues pruned to eliminate duplicates Z: 22 17.000 1.840 0.511 0.764 0.857 0.619 CB 1.232 22 residues pruned to eliminate duplicates Z: 11 11.722 1.749 0.622 0.734 0.900 0.800 CB 1.176 Z: 6 4.314 1.337 0.457 0.658 0.800 0.800 N 1.070 Z: 10 5.333 1.449 0.605 0.478 0.667 0.667 CB 1.172 Z: 8 9.485 1.893 0.227 0.640 0.857 0.714 CB 1.581 6 residues pruned to eliminate duplicates Z: 9 4.589 1.694 0.463 0.402 0.750 0.375 CB 0.968 Z: 12 4.532 1.462 0.209 0.328 0.909 0.182 N 1.028 6 1.807 1.562 0.245 0.180 0.800 0.400 CB 0.763 ? Z: 7 3.425 1.606 0.596 0.527 0.833 0.833 CB 0.637 7 1.850 1.507 0.156 0.353 0.667 0.333 N 0.762 ? Z: 9 4.073 1.437 0.267 0.467 0.750 0.625 CB 1.090 Z: 6 3.074 1.490 0.220 0.278 1.000 0.400 CB 0.971 Z: 8 3.145 1.497 0.605 0.402 0.857 0.571 CB 0.640 Z: 8 8.172 1.799 0.458 0.680 1.000 0.857 CB 0.998 7 residues pruned to eliminate duplicates Z: 6 6.304 1.811 0.076 0.614 1.000 0.400 CB 1.298 6 residues pruned to eliminate duplicates Z: 13 6.604 1.513 0.383 0.527 0.917 0.583 CB 0.968 13 residues pruned to eliminate duplicates 6 1.928 1.660 -0.159 0.259 0.800 0.200 CB 1.017 ? Z: 9 3.710 1.268 0.626 0.360 0.875 0.625 CB 0.846 Z: 10 10.823 1.820 0.546 0.659 0.889 0.667 N 1.245 10 residues pruned to eliminate duplicates Z: 7 3.834 1.397 0.687 0.627 0.833 0.667 CB 0.707 14 residues pruned to eliminate duplicates Z: 8 4.425 1.591 -0.088 0.547 0.857 0.429 CB 1.285 8 residues pruned to eliminate duplicates Z: 6 2.906 1.570 0.280 0.439 0.600 0.400 N 1.148 Z: 6 4.051 1.497 0.608 0.598 1.000 0.600 CB 0.686 6 1.187 1.207 -0.081 0.431 0.800 0.600 CB 0.643 ? Z: 16 5.945 1.649 0.490 0.287 0.600 0.467 CB 1.324 11 residues pruned to eliminate duplicates Z: 6 3.249 1.514 0.174 0.592 0.800 0.400 CB 0.936 6 residues pruned to eliminate duplicates Z: 6 3.651 1.635 0.175 0.516 0.800 0.600 CB 1.046 Z: 6 2.368 1.673 -0.012 0.496 0.800 0.200 CB 0.805 6 residues pruned to eliminate duplicates Z: 11 2.789 1.662 0.050 0.313 0.700 0.300 CB 0.888 6 1.772 1.273 0.604 0.549 0.600 0.400 CB 0.616 ? Z: 8 2.040 1.352 0.277 0.216 0.571 0.429 N 1.091 Z: 11 12.313 1.552 0.747 0.765 1.000 0.600 CB 1.135 12 residues pruned to eliminate duplicates Z: 6 3.032 1.627 0.124 0.371 0.600 0.600 CB 1.418 Z: 18 8.561 1.791 0.389 0.546 0.882 0.588 CB 0.904 13 residues pruned to eliminate duplicates Z: 6 3.250 1.253 0.601 0.594 1.000 0.800 CB 0.662 Z: 6 4.894 1.291 0.214 0.778 1.000 0.800 CB 1.092 Z: 6 2.563 1.303 0.453 0.292 0.800 0.800 CB 0.956 Z: 8 5.142 1.549 0.559 0.544 0.714 0.714 CB 1.080 5 residues pruned to eliminate duplicates Z: 7 3.079 1.434 0.670 0.498 0.833 0.333 N 0.631 Z: 6 2.732 1.219 0.465 0.597 0.600 0.600 N 1.040 Z: 6 2.505 1.317 0.500 0.302 1.000 0.800 C 0.707 Z: 6 3.671 1.732 0.029 0.626 1.000 0.600 CB 0.818 Z: 6 5.030 1.754 0.201 0.395 1.000 0.600 CB 1.193 Z: 10 3.674 1.503 0.220 0.521 0.778 0.333 CB 0.841 10 residues pruned to eliminate duplicates Z: 7 3.690 1.612 0.066 0.415 0.833 0.500 CB 1.150 Z: 7 2.434 1.462 0.268 0.403 0.667 0.500 N 0.890 Z: 14 7.518 1.655 0.401 0.474 0.769 0.615 N 1.201 14 residues pruned to eliminate duplicates Z: 14 6.288 1.604 0.264 0.393 0.923 0.462 CB 1.044 11 residues pruned to eliminate duplicates 9 1.761 1.272 0.258 0.254 0.625 0.375 N 0.824 ? Z: 6 2.175 1.540 0.347 0.201 0.800 0.200 CB 0.836 Z: 7 3.913 1.927 0.237 0.357 0.833 0.667 CB 0.938 7 residues pruned to eliminate duplicates Z: 6 3.118 1.530 0.486 0.298 0.800 0.400 N 0.960 Z: 11 3.785 1.641 0.164 0.373 0.800 0.600 CB 0.897 14 residues pruned to eliminate duplicates Z: 11 5.068 1.209 1.128 0.629 0.700 0.600 N 0.788 Using tripeptides from previous cycle as seeds Z: 7 4.362 1.592 0.103 0.465 0.833 0.333 CA 1.261 7 residues pruned to eliminate duplicates Z: 11 5.673 1.746 0.125 0.345 0.800 0.500 CB 1.351 8 residues pruned to eliminate duplicates Z: 6 2.755 1.357 0.363 0.268 0.800 0.200 C 1.085 6 residues pruned to eliminate duplicates Z: 11 6.821 1.811 0.243 0.641 0.900 0.800 CB 0.933 11 residues pruned to eliminate duplicates Z: 9 8.053 1.936 0.109 0.730 1.000 0.750 CB 1.078 9 residues pruned to eliminate duplicates Z: 10 8.041 1.930 0.298 0.724 1.000 0.667 CB 0.874 10 residues pruned to eliminate duplicates Z: 12 8.152 1.909 0.405 0.598 0.909 0.727 CB 0.918 12 residues pruned to eliminate duplicates Z: 11 8.316 1.978 0.314 0.660 1.000 0.800 CB 0.872 11 residues pruned to eliminate duplicates Z: 6 3.795 1.496 0.296 0.480 1.000 0.200 CB 0.893 Z: 6 3.628 1.559 0.380 0.763 0.600 0.400 N 0.995 6 residues pruned to eliminate duplicates Z: 9 7.069 1.520 0.394 0.633 0.875 0.625 CB 1.189 6 residues pruned to eliminate duplicates Z: 7 7.362 1.557 0.869 0.748 0.833 0.667 CB 0.993 9 residues pruned to eliminate duplicates Z: 6 10.437 1.766 0.808 0.675 1.000 0.400 N 1.245 5 residues pruned to eliminate duplicates Z: 7 6.190 1.582 0.468 0.675 0.833 0.500 N 1.111 7 residues pruned to eliminate duplicates 6 1.225 1.531 0.351 0.229 0.400 0.200 N 0.909 ? Z: 6 3.729 1.592 0.504 0.400 0.800 0.600 CB 0.967 6 residues pruned to eliminate duplicates Z: 7 3.600 1.450 0.330 0.452 0.833 0.000 N 0.961 6 residues pruned to eliminate duplicates Z: 7 2.921 1.245 0.760 0.455 0.833 0.833 CA 0.683 7 residues pruned to eliminate duplicates Z: 9 7.574 2.039 0.456 0.535 0.750 0.625 CB 1.162 9 residues pruned to eliminate duplicates Z: 9 9.410 2.097 0.480 0.511 0.750 0.500 N 1.415 9 residues pruned to eliminate duplicates Z: 11 9.354 1.961 0.418 0.525 0.800 0.500 CB 1.297 11 residues pruned to eliminate duplicates Z: 8 16.139 2.167 0.524 0.705 1.000 0.714 N 1.532 9 residues pruned to eliminate duplicates 6 0.847 1.156 1.167 0.100 0.400 0.200 N 0.630 ? Z: 6 2.562 1.174 0.643 0.402 0.800 0.600 N 0.823 Z: 7 8.378 1.698 0.628 0.724 0.833 0.667 CB 1.212 7 residues pruned to eliminate duplicates Z: 6 4.519 1.847 0.342 0.481 0.800 0.800 CB 1.039 6 residues pruned to eliminate duplicates Z: 6 4.408 1.853 0.350 0.482 0.800 0.800 CB 1.003 6 residues pruned to eliminate duplicates Z: 10 7.770 1.726 0.653 0.415 0.778 0.556 CB 1.276 10 residues pruned to eliminate duplicates Z: 8 9.718 1.695 0.619 0.734 1.000 1.000 CB 1.085 8 residues pruned to eliminate duplicates Z: 7 6.517 1.699 0.530 0.836 1.000 0.833 N 0.766 7 residues pruned to eliminate duplicates Z: 11 9.644 1.822 0.405 0.730 0.900 0.700 CB 1.076 10 residues pruned to eliminate duplicates Z: 9 7.283 1.908 0.270 0.612 0.750 0.500 CB 1.274 9 residues pruned to eliminate duplicates Z: 12 8.410 1.784 0.251 0.602 0.909 0.818 CB 1.134 12 residues pruned to eliminate duplicates Z: 9 8.702 2.008 0.053 0.789 1.000 0.750 CB 1.129 9 residues pruned to eliminate duplicates Z: 9 6.018 1.833 0.122 0.558 0.875 0.750 CB 1.117 9 residues pruned to eliminate duplicates Z: 10 8.712 1.930 0.143 0.697 0.889 0.778 CB 1.238 11 residues pruned to eliminate duplicates Z: 8 9.102 1.902 0.058 0.723 1.000 0.714 N 1.397 8 residues pruned to eliminate duplicates Z: 8 8.944 1.803 0.407 0.594 1.000 1.000 N 1.218 7 residues pruned to eliminate duplicates Z: 9 11.686 1.821 0.630 0.651 1.000 0.875 CB 1.209 9 residues pruned to eliminate duplicates Z: 8 8.981 1.658 0.316 0.742 1.000 0.857 CB 1.253 8 residues pruned to eliminate duplicates Z: 7 9.569 1.780 0.481 0.652 1.000 0.500 CB 1.286 7 residues pruned to eliminate duplicates Z: 7 9.604 1.819 0.457 0.674 1.000 0.833 CB 1.260 7 residues pruned to eliminate duplicates Z: 6 9.947 1.802 0.677 0.841 1.000 0.800 CB 1.098 6 residues pruned to eliminate duplicates Z: 7 3.098 1.222 0.767 0.412 0.667 0.167 O 0.964 7 residues pruned to eliminate duplicates 7 1.862 1.559 0.287 0.253 0.667 0.333 CB 0.755 ? Z: 12 4.302 1.616 0.250 0.511 0.818 0.636 CB 0.776 6 residues pruned to eliminate duplicates Z: 7 4.751 1.618 0.515 0.660 1.000 0.833 CB 0.682 7 residues pruned to eliminate duplicates Z: 8 5.843 1.553 0.594 0.415 1.000 0.429 CB 0.975 8 residues pruned to eliminate duplicates Z: 6 7.773 1.834 0.435 0.598 1.000 0.600 CA 1.204 6 residues pruned to eliminate duplicates Z: 7 8.063 1.783 0.529 0.800 1.000 0.667 CB 0.929 7 residues pruned to eliminate duplicates Z: 6 7.067 1.846 0.377 0.821 1.000 0.600 CB 0.941 6 residues pruned to eliminate duplicates Z: 7 4.746 1.808 0.068 0.656 1.000 0.500 CB 0.868 7 residues pruned to eliminate duplicates Z: 8 8.250 1.773 0.480 0.754 1.000 0.714 CB 0.948 8 residues pruned to eliminate duplicates Z: 8 7.744 1.728 0.376 0.685 0.857 0.714 CB 1.211 Z: 12 9.374 1.582 0.502 0.796 0.909 0.545 CB 1.010 14 residues pruned to eliminate duplicates Z: 11 9.471 1.671 0.403 0.766 0.900 0.700 CB 1.120 12 residues pruned to eliminate duplicates Z: 6 3.154 1.405 0.780 0.782 0.600 0.600 N 0.733 6 residues pruned to eliminate duplicates Z: 10 5.253 1.523 0.673 0.532 0.667 0.333 N 0.999 Z: 10 4.182 1.452 0.321 0.704 0.889 0.778 CB 0.679 9 residues pruned to eliminate duplicates Z: 10 4.746 1.478 0.303 0.728 0.889 0.556 CB 0.752 10 residues pruned to eliminate duplicates Z: 8 7.622 1.628 0.242 0.757 1.000 0.429 CB 1.133 9 residues pruned to eliminate duplicates Z: 6 8.420 1.686 0.241 0.830 1.000 0.600 CB 1.352 6 residues pruned to eliminate duplicates Z: 10 5.768 1.624 0.228 0.595 0.778 0.667 CB 1.133 10 residues pruned to eliminate duplicates Z: 7 8.263 1.698 0.513 0.813 0.833 0.833 CB 1.200 7 residues pruned to eliminate duplicates Z: 8 6.520 1.630 0.295 0.581 0.857 0.571 CB 1.260 9 residues pruned to eliminate duplicates Z: 7 9.600 1.632 0.395 0.843 1.000 1.000 N 1.281 7 residues pruned to eliminate duplicates Z: 14 13.323 2.010 0.287 0.679 0.923 0.615 CB 1.313 18 residues pruned to eliminate duplicates Z: 15 12.904 1.897 0.256 0.669 0.929 0.643 CB 1.334 15 residues pruned to eliminate duplicates Z: 18 13.432 1.925 0.353 0.651 0.941 0.765 CB 1.155 18 residues pruned to eliminate duplicates Z: 20 12.675 1.880 0.397 0.521 0.842 0.684 CB 1.288 20 residues pruned to eliminate duplicates Z: 18 14.680 1.925 0.454 0.614 0.941 0.706 CB 1.214 18 residues pruned to eliminate duplicates Z: 15 10.130 1.896 0.494 0.592 0.857 0.643 CB 1.021 15 residues pruned to eliminate duplicates Z: 12 11.819 1.828 0.458 0.684 1.000 0.636 CB 1.129 12 residues pruned to eliminate duplicates Z: 19 11.842 1.831 0.405 0.485 0.889 0.389 CB 1.239 19 residues pruned to eliminate duplicates Z: 13 9.767 1.858 0.552 0.682 0.833 0.667 CB 0.993 13 residues pruned to eliminate duplicates Z: 19 18.545 1.936 0.449 0.685 1.000 0.667 CB 1.316 19 residues pruned to eliminate duplicates Z: 18 13.830 1.938 0.409 0.540 0.882 0.647 CB 1.338 18 residues pruned to eliminate duplicates Z: 12 19.286 1.933 0.628 0.830 1.000 0.727 CB 1.390 12 residues pruned to eliminate duplicates Z: 22 18.339 1.909 0.571 0.657 0.810 0.476 CB 1.425 22 residues pruned to eliminate duplicates Z: 18 17.158 1.891 0.573 0.814 0.765 0.588 CB 1.392 21 residues pruned to eliminate duplicates Z: 23 19.507 1.804 0.605 0.840 0.955 0.727 CB 1.123 20 residues pruned to eliminate duplicates Z: 20 16.837 1.806 0.477 0.850 0.947 0.789 CB 1.132 20 residues pruned to eliminate duplicates Z: 6 4.993 1.713 0.265 0.602 1.000 0.800 CB 0.935 6 residues pruned to eliminate duplicates Z: 8 2.645 1.598 0.206 0.595 0.857 0.571 CB 0.553 8 residues pruned to eliminate duplicates Z: 8 3.614 1.600 0.319 0.609 0.857 0.571 CB 0.681 8 residues pruned to eliminate duplicates Z: 16 14.511 1.857 0.523 0.689 0.933 0.667 CB 1.194 16 residues pruned to eliminate duplicates Z: 11 7.257 1.561 0.563 0.615 0.900 0.800 CB 0.938 11 residues pruned to eliminate duplicates Z: 7 8.860 1.619 0.489 0.799 1.000 0.833 N 1.155 7 residues pruned to eliminate duplicates Z: 6 3.597 1.460 0.864 0.238 0.800 0.400 CB 1.002 5 residues pruned to eliminate duplicates Z: 6 6.131 1.285 0.853 0.597 1.000 1.000 N 1.049 6 residues pruned to eliminate duplicates Z: 12 6.461 1.821 0.305 0.363 0.727 0.455 CB 1.307 12 residues pruned to eliminate duplicates Z: 15 6.854 1.749 0.308 0.266 0.786 0.500 CB 1.331 16 residues pruned to eliminate duplicates Z: 7 5.499 1.545 0.360 0.810 0.667 0.333 O 1.223 7 residues pruned to eliminate duplicates Z: 10 3.208 1.562 0.130 0.182 0.778 0.222 N 1.142 10 residues pruned to eliminate duplicates Z: 14 8.112 1.746 0.375 0.733 0.769 0.615 CB 0.988 14 residues pruned to eliminate duplicates Z: 17 10.611 1.751 0.554 0.613 0.938 0.625 CB 0.934 17 residues pruned to eliminate duplicates Z: 13 12.929 1.640 0.299 0.842 0.917 0.667 CB 1.424 13 residues pruned to eliminate duplicates Z: 15 7.725 1.713 0.312 0.514 0.714 0.500 CB 1.268 15 residues pruned to eliminate duplicates Z: 13 12.414 1.833 0.293 0.784 0.833 0.500 CB 1.413 13 residues pruned to eliminate duplicates Z: 9 11.592 1.869 0.372 0.741 0.875 0.625 CB 1.472 10 residues pruned to eliminate duplicates Z: 12 10.848 1.636 0.513 0.774 0.818 0.636 CB 1.268 12 residues pruned to eliminate duplicates Z: 14 9.581 1.795 0.429 0.484 0.769 0.308 CB 1.368 14 residues pruned to eliminate duplicates Z: 21 10.961 1.865 0.307 0.458 0.900 0.350 CB 1.166 21 residues pruned to eliminate duplicates Z: 13 11.277 1.751 0.645 0.621 0.750 0.417 CB 1.344 13 residues pruned to eliminate duplicates Z: 10 9.913 1.842 0.456 0.593 1.000 0.778 CB 1.126 9 residues pruned to eliminate duplicates Z: 12 14.590 1.776 0.586 0.848 0.909 0.727 CB 1.275 11 residues pruned to eliminate duplicates Z: 13 13.800 1.678 0.704 0.750 0.833 0.667 CB 1.337 12 residues pruned to eliminate duplicates Z: 13 12.798 1.678 0.728 0.671 0.833 0.417 CB 1.306 14 residues pruned to eliminate duplicates Z: 11 14.741 1.791 0.923 0.781 0.900 0.800 CB 1.174 11 residues pruned to eliminate duplicates Z: 10 10.339 1.908 0.601 0.530 0.778 0.778 CB 1.408 10 residues pruned to eliminate duplicates Z: 10 11.885 1.890 0.363 0.837 1.000 0.778 CB 1.151 10 residues pruned to eliminate duplicates Z: 12 8.102 1.788 0.180 0.684 0.909 0.818 CB 1.076 12 residues pruned to eliminate duplicates Z: 9 13.099 1.954 0.432 0.835 1.000 0.875 CB 1.240 9 residues pruned to eliminate duplicates Z: 11 5.832 1.760 0.335 0.625 0.900 0.400 CB 0.775 11 residues pruned to eliminate duplicates 6 1.270 1.586 0.256 0.171 0.600 0.200 CB 0.708 ? Z: 21 6.767 1.813 0.521 0.281 0.750 0.400 CB 0.937 21 residues pruned to eliminate duplicates Z: 17 6.899 1.951 0.238 0.335 0.812 0.562 CB 1.052 17 residues pruned to eliminate duplicates Z: 20 7.808 1.736 0.565 0.326 0.789 0.368 CB 1.011 20 residues pruned to eliminate duplicates Z: 9 7.027 2.003 0.273 0.601 0.875 0.750 CB 1.011 9 residues pruned to eliminate duplicates Z: 16 8.207 1.911 0.285 0.402 0.867 0.667 CB 1.104 22 residues pruned to eliminate duplicates Z: 6 5.372 1.638 0.741 0.314 0.800 0.400 O 1.293 6 residues pruned to eliminate duplicates Z: 8 8.751 2.146 0.635 0.485 1.000 0.571 CB 0.957 8 residues pruned to eliminate duplicates Z: 6 5.910 2.142 0.494 0.375 0.800 0.600 CB 1.180 6 residues pruned to eliminate duplicates Z: 12 4.922 2.023 0.189 0.437 0.818 0.727 CB 0.804 12 residues pruned to eliminate duplicates Z: 16 7.126 1.896 0.511 0.315 0.667 0.333 CB 1.182 16 residues pruned to eliminate duplicates Z: 12 6.326 2.059 0.225 0.375 0.909 0.545 CB 0.951 12 residues pruned to eliminate duplicates Z: 17 5.305 1.906 0.267 0.310 0.750 0.375 CB 0.904 17 residues pruned to eliminate duplicates Z: 9 5.223 1.878 0.520 0.448 0.875 0.375 CB 0.780 10 residues pruned to eliminate duplicates Z: 7 4.764 1.477 0.776 0.334 1.000 0.167 N 0.888 6 residues pruned to eliminate duplicates Z: 6 5.333 1.544 0.717 0.286 1.000 0.400 CA 1.145 6 residues pruned to eliminate duplicates Z: 14 6.889 1.730 0.513 0.328 0.769 0.308 CB 1.146 10 residues pruned to eliminate duplicates Z: 14 16.752 1.765 0.628 0.784 1.000 0.769 CB 1.259 13 residues pruned to eliminate duplicates Z: 13 15.408 1.798 0.633 0.751 0.917 0.583 CB 1.321 14 residues pruned to eliminate duplicates Z: 12 15.177 1.776 0.581 0.737 1.000 0.545 CB 1.317 12 residues pruned to eliminate duplicates Z: 19 11.123 1.723 0.499 0.528 0.833 0.500 CB 1.186 19 residues pruned to eliminate duplicates Z: 16 11.206 1.726 0.669 0.407 0.867 0.467 CB 1.278 16 residues pruned to eliminate duplicates Z: 11 7.584 1.773 0.439 0.504 0.800 0.300 CB 1.170 11 residues pruned to eliminate duplicates Z: 9 7.094 1.775 0.220 0.576 0.875 0.375 CB 1.230 9 residues pruned to eliminate duplicates Z: 39 14.472 1.714 0.558 0.450 0.816 0.447 CB 1.134 40 residues pruned to eliminate duplicates Z: 8 4.494 1.711 0.527 0.718 0.714 0.714 CB 0.747 8 residues pruned to eliminate duplicates Z: 15 7.256 1.759 0.225 0.470 0.786 0.500 CB 1.181 15 residues pruned to eliminate duplicates Z: 17 9.271 1.737 0.486 0.480 0.812 0.625 CB 1.127 17 residues pruned to eliminate duplicates Z: 10 2.339 1.541 0.047 0.315 0.667 0.222 CB 0.889 10 residues pruned to eliminate duplicates Z: 19 13.039 1.824 0.373 0.605 0.944 0.667 CB 1.176 19 residues pruned to eliminate duplicates Z: 9 3.459 1.590 -0.061 0.337 0.875 0.625 CB 1.119 9 residues pruned to eliminate duplicates Z: 21 12.023 1.746 0.402 0.495 0.900 0.650 CB 1.226 21 residues pruned to eliminate duplicates Z: 13 4.606 1.607 0.189 0.447 0.833 0.250 CB 0.882 13 residues pruned to eliminate duplicates Z: 22 11.787 1.724 0.496 0.559 0.857 0.476 CB 1.099 22 residues pruned to eliminate duplicates Z: 22 8.861 1.683 0.337 0.410 0.905 0.381 CB 1.044 22 residues pruned to eliminate duplicates Z: 12 5.361 1.613 0.293 0.496 0.818 0.455 CB 0.951 12 residues pruned to eliminate duplicates Z: 8 6.727 1.692 0.339 0.728 1.000 0.571 CB 0.914 8 residues pruned to eliminate duplicates Z: 18 8.107 1.780 0.542 0.408 0.706 0.471 CB 1.118 18 residues pruned to eliminate duplicates Z: 10 8.369 1.843 0.645 0.317 0.889 0.444 CB 1.267 10 residues pruned to eliminate duplicates Z: 11 5.420 1.716 0.858 0.296 0.800 0.400 CB 0.845 11 residues pruned to eliminate duplicates Z: 28 11.874 1.693 0.445 0.397 0.852 0.370 CB 1.223 28 residues pruned to eliminate duplicates Z: 11 6.381 1.783 0.660 0.296 0.700 0.300 N 1.223 11 residues pruned to eliminate duplicates Z: 11 6.656 1.832 0.659 0.304 0.600 0.300 N 1.437 11 residues pruned to eliminate duplicates Z: 9 8.345 1.912 0.660 0.374 0.750 0.375 CB 1.418 9 residues pruned to eliminate duplicates Z: 11 7.775 1.938 0.435 0.353 0.800 0.500 CB 1.296 11 residues pruned to eliminate duplicates Z: 8 8.792 1.983 0.591 0.445 0.857 0.429 CB 1.300 8 residues pruned to eliminate duplicates Z: 15 8.549 1.888 0.644 0.382 0.643 0.500 CB 1.298 Z: 15 11.776 1.937 0.605 0.457 0.714 0.500 CB 1.480 30 residues pruned to eliminate duplicates 6 0.767 1.523 0.109 0.100 0.600 0.600 CB 0.564 ? Z: 7 3.054 1.678 0.238 0.563 0.500 0.167 N 1.129 7 residues pruned to eliminate duplicates Z: 6 2.373 1.727 0.008 0.277 0.600 0.000 O 1.308 6 residues pruned to eliminate duplicates Z: 26 9.942 1.883 0.511 0.407 0.760 0.400 CB 1.014 26 residues pruned to eliminate duplicates Z: 14 8.175 1.765 0.533 0.455 0.769 0.385 CB 1.141 15 residues pruned to eliminate duplicates Z: 6 6.016 1.655 0.328 0.782 0.800 0.200 N 1.193 6 residues pruned to eliminate duplicates Z: 23 11.696 1.826 0.420 0.533 0.818 0.500 CB 1.137 23 residues pruned to eliminate duplicates Z: 17 10.194 1.787 0.660 0.423 0.812 0.438 CB 1.145 20 residues pruned to eliminate duplicates Z: 6 5.008 1.718 0.654 0.388 0.800 0.200 CB 1.110 6 residues pruned to eliminate duplicates Z: 24 12.548 1.942 0.490 0.523 0.870 0.565 CB 1.016 24 residues pruned to eliminate duplicates Z: 28 14.907 1.890 0.606 0.537 0.852 0.519 CB 1.070 28 residues pruned to eliminate duplicates Z: 6 2.252 1.699 0.737 0.100 0.600 0.200 CB 0.948 6 residues pruned to eliminate duplicates Z: 9 2.432 1.866 0.209 0.283 0.750 0.500 CB 0.649 9 residues pruned to eliminate duplicates Z: 26 12.637 1.880 0.547 0.538 0.880 0.480 CB 0.952 26 residues pruned to eliminate duplicates Z: 22 14.803 1.981 0.644 0.526 0.952 0.619 CB 1.016 22 residues pruned to eliminate duplicates Z: 24 14.336 1.933 0.740 0.511 0.870 0.565 CB 1.011 24 residues pruned to eliminate duplicates Z: 28 13.819 1.908 0.616 0.490 0.852 0.519 CB 1.023 28 residues pruned to eliminate duplicates Z: 24 12.432 1.923 0.581 0.472 0.870 0.565 CB 1.009 24 residues pruned to eliminate duplicates Z: 22 8.522 1.846 0.440 0.417 0.857 0.571 CB 0.890 22 residues pruned to eliminate duplicates Z: 18 9.270 1.984 0.620 0.437 0.882 0.588 CB 0.846 18 residues pruned to eliminate duplicates Z: 13 8.001 1.952 0.617 0.516 0.917 0.750 CB 0.786 13 residues pruned to eliminate duplicates Z: 24 11.609 1.912 0.481 0.450 0.957 0.522 CB 0.941 24 residues pruned to eliminate duplicates Z: 7 3.338 1.550 0.163 0.442 1.000 0.333 CB 0.803 7 residues pruned to eliminate duplicates Z: 18 6.374 1.773 0.191 0.411 0.882 0.471 CB 0.911 11 residues pruned to eliminate duplicates Z: 10 5.484 1.790 0.297 0.442 0.889 0.556 CB 0.940 17 residues pruned to eliminate duplicates Z: 9 4.590 1.556 0.334 0.516 0.875 0.375 CB 0.880 Z: 8 7.357 1.689 0.349 0.873 1.000 1.000 CB 0.889 5 residues pruned to eliminate duplicates Z: 6 2.436 1.496 -0.001 0.761 0.800 0.600 CB 0.722 5 residues pruned to eliminate duplicates Z: 11 7.691 1.559 0.263 0.784 0.900 0.700 CB 1.069 8 residues pruned to eliminate duplicates Z: 6 3.812 1.582 1.160 0.704 0.600 0.600 CB 0.691 6 residues pruned to eliminate duplicates Z: 9 5.635 1.538 0.559 0.542 0.750 0.250 CB 1.063 9 residues pruned to eliminate duplicates Z: 8 4.886 1.536 0.703 0.712 0.857 0.571 CB 0.680 8 residues pruned to eliminate duplicates Z: 11 8.121 1.603 0.719 0.683 0.700 0.300 CB 1.125 13 residues pruned to eliminate duplicates Z: 6 6.633 1.429 0.881 0.794 0.800 0.600 CB 1.065 6 residues pruned to eliminate duplicates Z: 12 5.117 1.556 0.652 0.461 0.636 0.273 CB 0.982 10 residues pruned to eliminate duplicates Z: 6 4.543 1.529 0.614 0.413 0.800 0.200 N 1.127 6 residues pruned to eliminate duplicates Z: 13 2.883 1.648 0.329 0.180 0.583 0.167 CB 0.958 5 residues pruned to eliminate duplicates Z: 7 2.224 1.418 0.424 0.588 0.667 0.333 N 0.620 15 residues pruned to eliminate duplicates Z: 7 2.646 1.635 0.292 0.512 0.667 0.167 CB 0.758 7 residues pruned to eliminate duplicates Z: 12 5.031 1.564 0.431 0.276 0.727 0.455 CB 1.200 17 residues pruned to eliminate duplicates Z: 6 3.441 1.472 0.337 0.563 0.800 0.400 O 0.919 6 residues pruned to eliminate duplicates Z: 11 3.732 1.676 0.426 0.244 0.500 0.300 CB 1.328 11 residues pruned to eliminate duplicates Z: 11 7.031 1.616 0.637 0.297 0.800 0.200 N 1.319 12 residues pruned to eliminate duplicates Z: 7 2.447 1.360 0.722 0.351 0.667 0.667 O 0.752 Z: 19 18.288 1.794 0.498 0.890 1.000 0.778 CB 1.154 19 residues pruned to eliminate duplicates Z: 11 12.185 2.009 0.350 0.695 0.900 0.900 CB 1.320 11 residues pruned to eliminate duplicates Z: 15 10.773 1.836 0.385 0.592 0.786 0.429 CB 1.320 18 residues pruned to eliminate duplicates Z: 14 17.105 1.819 0.412 0.825 1.000 0.846 CB 1.394 14 residues pruned to eliminate duplicates Z: 8 12.795 1.940 0.637 0.798 0.857 0.571 CB 1.369 8 residues pruned to eliminate duplicates Z: 19 15.170 1.713 0.638 0.575 0.889 0.444 CB 1.334 19 residues pruned to eliminate duplicates Z: 16 12.776 1.928 0.493 0.625 0.733 0.600 CB 1.389 16 residues pruned to eliminate duplicates Z: 7 7.362 2.031 0.429 0.613 0.833 0.667 N 1.116 7 residues pruned to eliminate duplicates Z: 10 4.779 1.538 0.371 0.424 0.667 0.444 C 1.227 10 residues pruned to eliminate duplicates Z: 9 4.576 1.747 0.555 0.470 0.625 0.375 CB 0.982 9 residues pruned to eliminate duplicates Z: 19 13.682 1.802 0.646 0.716 0.889 0.500 CB 1.006 19 residues pruned to eliminate duplicates Z: 12 14.302 1.952 0.686 0.825 0.727 0.545 CB 1.359 12 residues pruned to eliminate duplicates Z: 14 9.993 1.783 0.480 0.675 0.692 0.154 CB 1.291 14 residues pruned to eliminate duplicates Z: 12 6.973 1.604 0.651 0.531 0.818 0.545 CB 0.941 12 residues pruned to eliminate duplicates Z: 9 4.852 1.562 0.568 0.508 0.875 0.500 CB 0.794 9 residues pruned to eliminate duplicates Z: 6 6.230 1.677 0.863 0.453 0.800 0.400 O 1.170 6 residues pruned to eliminate duplicates Z: 6 2.655 1.384 0.353 0.524 0.600 0.400 O 1.033 5 residues pruned to eliminate duplicates Z: 10 6.049 1.415 0.788 0.639 0.778 0.111 CB 0.900 337 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 8 D: 18 E: 11 F: 8 G: 7 H: 14 I: 8 J: 7 K: 9 L: 11 M: 8 N: 12 O: 8 P: 33 Q: 24 R: 12 S: 16 T: 14 U: 36 V: 32 W: 26 CC for partial structure against native data = 17.46 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.490, Connect. = 0.689 for dens.mod. cycle 1 = 0.300, Contrast = 0.562, Connect. = 0.710 for dens.mod. cycle 2 = 0.300, Contrast = 0.607, Connect. = 0.738 for dens.mod. cycle 3 = 0.300, Contrast = 0.603, Connect. = 0.744 for dens.mod. cycle 4 = 0.300, Contrast = 0.603, Connect. = 0.750 for dens.mod. cycle 5 = 0.300, Contrast = 0.603, Connect. = 0.754 for dens.mod. cycle 6 = 0.300, Contrast = 0.603, Connect. = 0.756 for dens.mod. cycle 7 = 0.300, Contrast = 0.602, Connect. = 0.758 for dens.mod. cycle 8 = 0.300, Contrast = 0.602, Connect. = 0.760 for dens.mod. cycle 9 = 0.300, Contrast = 0.601, Connect. = 0.762 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3022 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 714 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 5.298 1.743 0.205 0.604 0.750 0.750 CB 1.077 B: 12 11.457 1.913 0.507 0.610 0.909 0.455 CB 1.188 C: 13 10.669 1.725 0.440 0.836 0.833 0.583 CB 1.113 D: 6 6.987 1.921 0.232 0.674 0.800 0.600 CB 1.405 E: 11 11.036 1.886 0.349 0.508 1.000 0.300 CB 1.361 F: 9 7.274 1.853 0.283 0.515 0.875 0.625 N 1.218 G: 11 7.684 1.742 0.678 0.506 0.800 0.300 CB 1.033 H: 7 4.171 1.820 0.122 0.484 0.833 0.500 CB 1.017 I: 10 9.870 1.914 0.541 0.583 0.889 0.667 N 1.159 J: 18 16.091 1.782 0.581 0.869 0.882 0.529 CB 1.147 K: 8 11.800 2.179 0.282 0.705 1.000 0.714 CB 1.325 8 residues pruned to eliminate duplicates L: 8 9.329 1.642 0.350 0.831 1.000 0.857 N 1.195 M: 6 4.771 1.650 0.143 0.711 1.000 0.800 N 0.935 6 residues pruned to eliminate duplicates N: 8 4.124 1.687 0.158 0.704 0.714 0.571 CB 0.928 O: 11 5.458 1.769 0.826 0.220 0.600 0.500 CB 1.236 P: 12 7.947 1.507 0.594 0.705 0.909 0.636 CB 0.911 Q: 6 3.825 1.555 0.509 0.264 0.800 0.200 N 1.194 R: 8 11.945 2.016 0.340 0.722 0.857 0.857 CB 1.596 S: 6 7.829 1.796 0.609 0.882 0.800 0.800 CB 1.096 T: 8 8.313 1.867 0.146 0.708 0.857 0.714 CB 1.418 U: 8 7.924 1.983 0.067 0.609 0.857 0.714 CB 1.490 8 residues pruned to eliminate duplicates V: 14 13.957 1.747 0.480 0.793 0.923 0.615 CB 1.254 8 residues pruned to eliminate duplicates W: 11 7.875 1.915 0.602 0.393 0.700 0.500 CB 1.300 X: 6 3.435 1.563 0.264 0.446 0.800 0.800 CB 1.027 Y: 30 9.755 1.837 0.614 0.474 0.828 0.517 CB 0.759 Z: 7 7.538 1.794 0.688 0.514 0.667 0.500 O 1.504 Z: 15 12.064 1.655 0.595 0.673 1.000 0.643 CB 1.042 Z: 15 10.072 2.043 0.348 0.525 0.786 0.500 CB 1.214 11 residues pruned to eliminate duplicates Z: 14 5.999 1.691 0.498 0.832 1.000 0.846 CB 0.493 Z: 8 3.857 1.714 0.601 0.287 0.571 0.429 N 1.181 8 residues pruned to eliminate duplicates Z: 8 10.866 1.723 0.581 0.691 1.000 0.857 N 1.266 7 residues pruned to eliminate duplicates Z: 14 9.194 1.907 0.643 0.490 0.692 0.538 CB 1.188 8 residues pruned to eliminate duplicates Z: 6 2.128 1.399 0.579 0.439 0.600 0.600 N 0.765 Z: 9 7.245 1.641 0.611 0.444 0.875 0.625 CB 1.174 Z: 7 10.123 1.574 0.570 0.838 1.000 0.833 CB 1.250 Z: 6 9.055 1.704 0.279 0.833 1.000 0.800 O 1.394 Z: 22 18.187 1.732 0.523 0.823 1.000 0.762 CB 1.138 18 residues pruned to eliminate duplicates Z: 9 7.615 1.857 0.034 0.687 0.875 0.625 N 1.351 9 residues pruned to eliminate duplicates Z: 7 5.830 1.729 0.646 0.450 0.667 0.500 N 1.321 Z: 6 2.249 1.636 0.185 0.314 0.600 0.600 CB 1.061 Z: 14 8.327 2.039 0.649 0.392 0.538 0.385 CB 1.430 14 residues pruned to eliminate duplicates Z: 10 8.621 1.887 0.465 0.568 0.778 0.778 CB 1.252 10 residues pruned to eliminate duplicates Z: 6 3.794 1.408 0.462 0.852 0.800 0.600 N 0.762 6 residues pruned to eliminate duplicates Z: 6 4.327 1.757 0.131 0.769 1.000 0.800 CB 0.768 6 1.987 1.626 0.395 0.716 0.800 0.600 CB 0.403 ? Z: 7 8.223 1.533 0.814 0.641 0.833 0.500 O 1.270 Z: 11 9.090 1.849 0.354 0.676 0.800 0.800 CB 1.221 Z: 6 2.834 1.634 0.218 0.534 0.600 0.400 CB 1.026 Z: 14 14.686 1.924 0.592 0.553 0.923 0.615 CB 1.367 11 residues pruned to eliminate duplicates Z: 17 9.100 1.774 0.250 0.476 0.938 0.625 CB 1.121 Z: 11 8.204 1.808 0.295 0.686 0.800 0.600 N 1.167 11 residues pruned to eliminate duplicates Z: 18 15.246 1.748 0.572 0.867 0.882 0.706 CB 1.115 18 residues pruned to eliminate duplicates Z: 9 8.877 2.032 0.089 0.722 1.000 0.375 CB 1.160 9 residues pruned to eliminate duplicates Z: 8 7.210 1.741 0.564 0.747 0.857 0.714 CB 0.936 6 residues pruned to eliminate duplicates Z: 12 7.424 1.632 0.440 0.722 1.000 0.455 CB 0.780 12 residues pruned to eliminate duplicates Z: 11 4.718 1.680 0.187 0.363 0.800 0.400 CB 1.084 11 residues pruned to eliminate duplicates Z: 17 8.535 1.875 0.335 0.529 0.812 0.250 CB 1.019 17 residues pruned to eliminate duplicates Z: 11 13.303 1.792 0.675 0.822 1.000 0.700 CB 1.060 6 residues pruned to eliminate duplicates Z: 12 4.155 1.563 0.636 0.692 0.727 0.727 CB 0.565 12 residues pruned to eliminate duplicates Z: 17 10.507 1.931 0.389 0.500 0.812 0.562 CB 1.206 17 residues pruned to eliminate duplicates Z: 28 11.366 1.899 0.566 0.523 0.926 0.556 CB 0.777 28 residues pruned to eliminate duplicates Z: 10 8.720 1.502 0.518 0.741 0.889 0.444 CB 1.155 Z: 7 5.475 1.754 0.640 0.663 0.833 0.667 CB 0.802 Z: 6 3.019 1.666 0.463 0.715 1.000 0.400 CB 0.456 6 residues pruned to eliminate duplicates Z: 11 13.799 1.914 0.508 0.752 1.000 0.600 CB 1.207 12 residues pruned to eliminate duplicates Z: 8 8.129 1.711 0.423 0.842 1.000 1.000 CB 0.941 8 residues pruned to eliminate duplicates Z: 10 3.955 1.757 0.343 0.284 0.556 0.556 CB 1.284 6 1.924 1.738 0.114 0.341 0.600 0.400 CB 0.880 ? Z: 10 6.068 1.949 0.051 0.460 0.778 0.333 CB 1.322 Z: 7 2.568 1.697 0.688 0.481 0.667 0.500 CB 0.559 Z: 6 6.273 1.994 0.450 0.650 1.000 0.800 CB 0.843 5 residues pruned to eliminate duplicates Z: 10 12.528 1.992 0.631 0.584 0.889 0.667 CB 1.333 10 residues pruned to eliminate duplicates Z: 27 8.805 1.887 0.536 0.445 0.808 0.577 CB 0.780 27 residues pruned to eliminate duplicates Z: 11 12.248 1.756 0.721 0.798 0.900 0.800 CB 1.097 11 residues pruned to eliminate duplicates Z: 8 10.276 1.661 0.259 0.760 1.000 0.714 CB 1.475 Z: 20 12.198 1.989 0.695 0.489 0.895 0.526 CB 0.939 19 residues pruned to eliminate duplicates Z: 7 6.721 1.614 0.196 0.797 1.000 0.500 O 1.096 Z: 7 6.101 1.692 0.173 0.595 1.000 0.333 CB 1.146 8 residues pruned to eliminate duplicates Z: 6 3.530 1.821 0.123 0.775 0.800 0.800 CB 0.757 Z: 9 4.296 1.560 0.507 0.304 0.750 0.250 CB 1.071 Z: 10 2.292 1.767 0.001 0.190 0.667 0.111 CB 0.939 3 residues pruned to eliminate duplicates 6 1.049 1.321 0.094 0.486 0.800 0.600 CB 0.411 ? Z: 7 7.695 1.558 0.507 0.879 1.000 0.833 CB 0.970 7 residues pruned to eliminate duplicates Z: 10 6.133 1.570 0.290 0.618 0.889 0.333 CB 1.015 9 residues pruned to eliminate duplicates Z: 6 2.477 1.528 -0.035 0.466 0.800 0.800 CB 0.972 Z: 12 14.479 1.671 0.669 0.852 1.000 0.818 CB 1.158 12 residues pruned to eliminate duplicates Z: 12 5.687 1.728 0.519 0.394 0.636 0.364 CB 1.148 Z: 6 2.240 1.515 0.397 0.312 0.600 0.400 CB 0.971 Z: 6 4.944 1.426 0.495 0.749 1.000 0.400 CB 0.831 Z: 6 3.339 1.430 0.609 0.479 0.800 0.600 CB 0.829 Z: 16 10.580 1.824 0.419 0.429 0.867 0.667 CB 1.311 24 residues pruned to eliminate duplicates Z: 9 11.620 1.885 0.201 0.873 1.000 0.875 CB 1.322 9 residues pruned to eliminate duplicates Z: 8 7.389 1.738 0.912 0.548 0.714 0.714 CB 1.123 Z: 10 6.905 1.700 0.392 0.831 1.000 0.778 CB 0.731 8 residues pruned to eliminate duplicates Z: 9 3.358 1.375 0.350 0.342 0.750 0.375 N 1.013 Z: 12 7.380 1.809 0.272 0.484 0.818 0.545 CB 1.201 10 residues pruned to eliminate duplicates Z: 11 16.367 1.834 0.871 0.650 1.000 0.500 CB 1.311 10 residues pruned to eliminate duplicates Z: 8 3.419 1.408 0.441 0.392 0.714 0.286 N 1.000 9 residues pruned to eliminate duplicates Z: 12 5.708 1.587 0.172 0.450 0.909 0.364 CB 1.071 5 residues pruned to eliminate duplicates Z: 6 2.352 1.637 0.038 0.100 0.800 0.000 CB 1.289 Z: 8 6.939 1.825 0.558 0.498 0.857 0.571 CB 1.078 Z: 16 5.787 1.757 0.254 0.426 0.867 0.533 CB 0.844 16 residues pruned to eliminate duplicates Z: 16 11.797 1.796 0.167 0.830 1.000 0.733 CB 1.093 16 residues pruned to eliminate duplicates Z: 9 12.583 2.014 0.326 0.694 1.000 0.625 CB 1.395 10 residues pruned to eliminate duplicates 6 1.503 1.085 0.357 0.623 0.800 0.800 O 0.508 ? Z: 7 5.459 1.588 0.139 0.724 0.833 0.833 CB 1.208 7 residues pruned to eliminate duplicates Z: 6 4.554 1.469 0.386 0.442 0.800 0.600 N 1.328 Z: 8 13.306 1.967 0.668 0.541 1.000 0.714 CB 1.472 11 residues pruned to eliminate duplicates Z: 7 2.835 1.511 0.294 0.367 0.667 0.500 CB 1.024 Z: 6 4.465 1.594 0.302 0.545 0.800 0.600 N 1.152 Z: 19 5.602 1.876 0.489 0.259 0.833 0.333 CB 0.747 19 residues pruned to eliminate duplicates Z: 6 2.091 1.615 0.331 0.234 0.800 0.400 CB 0.741 Z: 6 2.609 1.296 0.003 0.590 1.000 0.600 CB 0.824 Z: 6 2.750 1.185 0.716 0.341 0.800 0.600 CB 0.898 Z: 27 9.396 1.770 0.315 0.401 0.769 0.423 CB 1.142 26 residues pruned to eliminate duplicates Z: 8 3.078 1.684 0.426 0.386 0.429 0.286 CB 1.276 Z: 6 2.177 1.369 0.336 0.299 0.600 0.600 O 1.109 Z: 6 7.752 1.980 0.355 0.616 0.800 0.800 CB 1.447 Z: 8 5.044 1.827 0.386 0.414 0.857 0.571 N 0.961 5 residues pruned to eliminate duplicates Z: 6 2.897 1.559 0.314 0.361 0.600 0.600 CB 1.225 Z: 8 12.691 2.005 0.642 0.507 1.000 0.571 CB 1.447 8 residues pruned to eliminate duplicates Z: 6 3.084 1.652 0.426 0.297 0.800 0.400 CB 0.918 Z: 11 4.916 1.910 0.216 0.219 0.700 0.300 CB 1.330 11 residues pruned to eliminate duplicates Z: 6 2.935 1.602 0.151 0.263 0.800 0.200 CB 1.166 Z: 6 5.912 1.708 -0.041 0.801 1.000 0.800 O 1.242 6 residues pruned to eliminate duplicates Z: 6 3.302 1.543 0.501 0.363 0.800 0.800 CB 0.924 Z: 6 3.326 1.425 0.577 0.452 0.800 0.400 CB 0.869 Z: 10 10.226 1.832 0.660 0.393 0.889 0.444 CB 1.413 10 residues pruned to eliminate duplicates Z: 9 8.672 1.884 0.535 0.553 0.875 0.500 N 1.150 10 residues pruned to eliminate duplicates Z: 8 4.896 1.564 0.316 0.338 0.857 0.571 N 1.251 Z: 11 8.679 1.597 0.670 0.663 0.900 0.600 CB 0.983 Z: 7 2.405 1.274 0.833 0.503 0.667 0.500 CB 0.629 Z: 12 6.378 1.886 0.444 0.329 0.818 0.545 CB 1.041 20 residues pruned to eliminate duplicates Z: 12 5.178 1.691 0.403 0.332 0.727 0.364 CB 1.088 6 0.681 1.185 0.053 0.292 0.800 0.600 CB 0.385 ? Z: 7 8.963 1.967 0.368 0.577 0.833 0.667 CB 1.515 7 residues pruned to eliminate duplicates Z: 6 5.140 1.618 0.593 0.509 0.800 0.600 N 1.105 Z: 10 4.731 1.706 0.286 0.292 0.889 0.556 CB 1.021 Z: 11 3.928 1.339 0.733 0.183 0.800 0.400 CB 0.980 Z: 7 4.830 1.648 0.351 0.419 1.000 0.500 CB 0.964 Z: 8 9.412 1.899 0.434 0.485 1.000 0.714 CB 1.326 7 residues pruned to eliminate duplicates Z: 6 5.893 1.440 0.848 0.587 1.000 0.600 N 0.911 Z: 12 9.883 1.913 0.169 0.786 0.909 0.636 CB 1.140 12 residues pruned to eliminate duplicates Z: 8 3.482 1.514 0.915 0.601 0.571 0.429 CB 0.721 Z: 16 9.104 1.649 0.515 0.502 0.867 0.600 CB 1.084 17 residues pruned to eliminate duplicates Z: 6 2.703 1.140 0.145 0.725 0.800 0.600 CA 0.945 Z: 19 7.611 1.650 0.516 0.763 0.889 0.611 CB 0.639 19 residues pruned to eliminate duplicates Z: 15 8.395 1.982 0.358 0.197 0.857 0.571 CB 1.395 19 residues pruned to eliminate duplicates Z: 9 7.189 1.529 0.507 0.433 1.000 0.500 CB 1.182 Z: 7 2.901 1.683 0.261 0.242 0.667 0.500 CB 1.129 7 residues pruned to eliminate duplicates Z: 9 4.348 1.396 0.750 0.401 0.750 0.250 CB 0.931 Z: 13 12.003 1.850 0.459 0.586 0.917 0.667 CB 1.289 13 residues pruned to eliminate duplicates Z: 15 7.840 1.830 0.311 0.370 0.857 0.571 CB 1.171 7 residues pruned to eliminate duplicates 6 1.404 1.300 0.420 0.286 0.400 0.400 C 1.081 ? Z: 7 5.590 1.523 0.655 0.512 0.667 0.500 O 1.342 6 residues pruned to eliminate duplicates Z: 6 4.784 1.479 0.083 0.784 1.000 0.600 CB 1.040 Z: 14 13.196 1.728 0.727 0.682 0.846 0.615 CB 1.226 14 residues pruned to eliminate duplicates Z: 7 10.855 2.039 0.048 0.739 1.000 0.833 CB 1.674 8 residues pruned to eliminate duplicates Z: 9 2.769 1.405 0.382 0.675 0.750 0.625 CB 0.572 6 residues pruned to eliminate duplicates Z: 7 4.384 1.521 0.258 0.421 0.833 0.500 N 1.219 Z: 14 4.941 1.974 0.142 0.151 0.846 0.538 CB 1.105 14 residues pruned to eliminate duplicates Z: 13 15.143 1.764 0.645 0.756 0.917 0.583 CB 1.309 19 residues pruned to eliminate duplicates Z: 6 6.147 1.913 0.594 0.705 1.000 0.600 CB 0.748 Z: 12 10.674 1.793 0.472 0.700 0.909 0.545 CB 1.118 12 residues pruned to eliminate duplicates 6 0.790 1.319 -0.047 0.299 0.600 0.400 CB 0.586 ? Z: 10 4.412 1.483 0.636 0.491 0.889 0.444 CB 0.688 7 residues pruned to eliminate duplicates Z: 6 5.764 1.694 0.695 0.462 0.800 0.800 CB 1.167 Z: 7 6.241 1.624 0.667 0.462 0.833 0.667 CB 1.173 Z: 8 4.529 1.440 0.740 0.382 1.000 0.571 CB 0.775 Z: 8 7.460 1.569 0.346 0.590 1.000 0.857 N 1.225 4 residues pruned to eliminate duplicates Z: 7 6.824 1.806 0.080 0.541 1.000 0.667 N 1.372 Z: 8 9.231 1.956 0.155 0.672 0.857 0.857 CB 1.538 7 residues pruned to eliminate duplicates Z: 7 4.428 1.644 0.302 0.581 1.000 0.500 CB 0.782 Z: 11 4.218 1.504 0.644 0.230 0.700 0.400 CB 1.056 Z: 6 3.059 1.298 0.746 0.283 0.800 0.600 N 0.964 Z: 8 7.344 1.941 0.726 0.469 0.714 0.429 CB 1.198 8 residues pruned to eliminate duplicates Z: 10 4.897 1.670 0.357 0.424 0.778 0.556 CB 1.002 10 residues pruned to eliminate duplicates Z: 6 4.085 1.659 0.304 0.588 1.000 0.400 CB 0.776 3 residues pruned to eliminate duplicates 11 1.993 1.619 0.110 0.366 0.800 0.400 CB 0.506 ? Z: 18 13.688 1.800 0.226 0.850 0.941 0.647 CB 1.185 18 residues pruned to eliminate duplicates Z: 15 6.577 1.739 0.829 0.371 0.571 0.429 CB 1.111 15 residues pruned to eliminate duplicates Z: 6 8.594 1.736 0.268 0.874 1.000 0.800 CB 1.271 6 residues pruned to eliminate duplicates Z: 17 13.912 1.814 0.523 0.809 0.875 0.625 CB 1.099 17 residues pruned to eliminate duplicates Z: 7 3.616 1.466 0.492 0.532 0.833 0.667 CB 0.785 9 residues pruned to eliminate duplicates 7 1.049 1.255 0.356 0.247 0.667 0.500 CB 0.506 ? Z: 10 7.343 1.425 0.920 0.619 0.667 0.667 N 1.199 10 residues pruned to eliminate duplicates Z: 8 7.226 1.470 0.612 0.626 1.000 0.714 CB 1.024 Z: 12 7.129 1.794 0.871 0.378 0.636 0.455 CB 1.146 12 residues pruned to eliminate duplicates Z: 7 2.864 1.404 0.321 0.290 0.667 0.333 CB 1.197 7 1.871 1.597 0.698 0.236 0.500 0.167 CB 0.766 ? Z: 9 5.949 1.984 0.043 0.431 0.875 0.375 CB 1.247 9 residues pruned to eliminate duplicates Z: 10 13.426 1.820 0.659 0.693 0.889 0.667 CB 1.398 10 residues pruned to eliminate duplicates Z: 7 3.075 1.493 0.318 0.695 0.833 0.833 CB 0.641 Z: 8 4.265 1.592 0.387 0.568 0.714 0.286 N 0.957 Z: 6 3.185 1.299 0.512 0.831 0.800 0.600 O 0.681 Z: 8 3.190 1.408 -0.136 0.694 1.000 0.714 CB 0.831 Z: 17 12.158 1.845 0.288 0.809 0.750 0.562 CB 1.302 17 residues pruned to eliminate duplicates 6 1.736 1.473 0.335 0.218 0.800 0.800 CB 0.687 ? Z: 7 6.249 1.520 0.937 0.540 0.833 0.333 N 1.000 Z: 8 3.644 1.342 0.613 0.377 0.714 0.429 CB 1.016 Z: 11 6.922 1.781 0.604 0.494 0.700 0.600 N 1.102 11 residues pruned to eliminate duplicates 7 1.933 1.683 0.149 0.118 0.833 0.333 CB 0.793 ? Z: 11 10.220 1.668 0.340 0.772 0.900 0.800 CB 1.264 11 residues pruned to eliminate duplicates Z: 6 4.012 1.462 0.824 0.252 0.800 0.600 O 1.119 Z: 14 4.771 1.532 0.332 0.259 1.000 0.385 CB 0.855 24 residues pruned to eliminate duplicates Z: 6 3.192 1.580 0.404 0.401 0.800 0.400 CB 0.893 6 1.740 1.424 0.354 0.475 0.600 0.600 CB 0.690 ? Z: 9 3.185 1.369 0.475 0.404 0.625 0.375 CB 0.987 Z: 7 5.116 1.895 0.041 0.617 0.833 0.667 CB 1.138 7 residues pruned to eliminate duplicates Z: 8 5.710 1.596 0.329 0.524 0.857 0.857 O 1.159 8 residues pruned to eliminate duplicates Z: 7 2.948 1.186 0.411 0.449 0.833 0.500 CB 0.909 Z: 9 7.152 1.596 0.779 0.677 0.625 0.500 CB 1.211 9 residues pruned to eliminate duplicates Z: 10 9.592 1.834 0.123 0.699 0.889 0.667 CB 1.455 Z: 13 8.498 1.712 0.262 0.644 0.750 0.583 CB 1.324 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 5.985 1.419 0.646 0.478 1.000 0.833 O 1.069 7 residues pruned to eliminate duplicates Z: 8 8.344 1.771 0.419 0.630 0.857 0.857 N 1.295 12 residues pruned to eliminate duplicates Z: 6 2.135 1.069 0.566 0.393 1.000 0.800 N 0.639 6 residues pruned to eliminate duplicates Z: 10 7.718 1.839 0.542 0.295 0.889 0.444 N 1.283 10 residues pruned to eliminate duplicates Z: 9 8.278 1.739 0.649 0.401 0.875 0.625 N 1.295 8 residues pruned to eliminate duplicates Z: 6 6.614 1.480 0.474 0.638 1.000 0.600 CB 1.191 6 residues pruned to eliminate duplicates Z: 6 6.311 1.528 0.618 0.575 0.800 0.800 O 1.328 6 residues pruned to eliminate duplicates Z: 7 5.595 1.500 0.812 0.605 0.833 0.500 CB 0.913 6 residues pruned to eliminate duplicates Z: 7 6.643 1.494 0.632 0.640 0.833 0.500 O 1.171 7 residues pruned to eliminate duplicates Z: 17 7.945 1.864 0.231 0.356 0.750 0.438 CB 1.348 17 residues pruned to eliminate duplicates Z: 17 8.006 1.871 0.236 0.398 0.688 0.375 CB 1.402 17 residues pruned to eliminate duplicates Z: 19 8.927 1.811 0.356 0.401 0.833 0.444 CB 1.141 19 residues pruned to eliminate duplicates Z: 7 8.056 1.958 0.397 0.574 0.833 0.667 CB 1.343 7 residues pruned to eliminate duplicates Z: 6 4.317 1.778 0.280 0.625 0.600 0.000 N 1.257 18 residues pruned to eliminate duplicates 6 1.541 1.914 -0.383 0.345 0.800 0.200 CB 0.863 ? Z: 15 6.213 1.826 0.048 0.397 0.714 0.357 CB 1.355 14 residues pruned to eliminate duplicates Z: 6 4.850 1.467 0.387 0.646 1.000 0.400 N 0.931 Z: 7 5.142 1.498 0.101 0.521 1.000 0.833 CB 1.246 7 residues pruned to eliminate duplicates Z: 10 12.481 1.699 0.764 0.720 1.000 0.889 CB 1.138 10 residues pruned to eliminate duplicates Z: 9 12.628 1.803 0.627 0.687 1.000 0.750 CB 1.283 9 residues pruned to eliminate duplicates Z: 14 10.796 1.638 0.529 0.755 1.000 0.692 CB 0.953 14 residues pruned to eliminate duplicates Z: 13 10.689 1.636 0.487 0.690 0.917 0.583 CB 1.163 13 residues pruned to eliminate duplicates Z: 13 12.253 1.579 0.603 0.733 1.000 0.417 CB 1.134 10 residues pruned to eliminate duplicates Z: 8 9.532 1.746 0.639 0.661 0.857 0.571 CB 1.265 8 residues pruned to eliminate duplicates Z: 8 7.153 2.039 0.116 0.666 1.000 1.000 N 1.018 8 residues pruned to eliminate duplicates Z: 8 11.998 2.097 0.387 0.689 0.857 0.857 CB 1.531 8 residues pruned to eliminate duplicates Z: 9 12.201 2.018 0.387 0.584 1.000 0.875 CB 1.421 8 residues pruned to eliminate duplicates Z: 6 3.720 1.430 0.613 0.374 0.800 0.800 CA 1.031 6 residues pruned to eliminate duplicates Z: 8 10.335 1.963 0.419 0.642 1.000 1.000 N 1.227 8 residues pruned to eliminate duplicates Z: 8 2.506 1.676 0.090 0.471 0.571 0.429 N 0.934 8 residues pruned to eliminate duplicates Z: 7 7.387 1.782 0.308 0.563 1.000 0.833 CB 1.217 8 residues pruned to eliminate duplicates Z: 9 10.095 1.622 0.647 0.762 1.000 0.875 N 1.058 7 residues pruned to eliminate duplicates Z: 7 10.479 1.779 0.270 0.821 1.000 1.000 N 1.433 7 residues pruned to eliminate duplicates Z: 8 9.002 1.674 0.506 0.726 1.000 1.000 CB 1.101 8 residues pruned to eliminate duplicates Z: 6 5.748 1.898 0.542 0.608 1.000 0.800 CB 0.793 4 residues pruned to eliminate duplicates Z: 9 6.908 1.987 0.167 0.674 0.750 0.750 CB 1.196 9 residues pruned to eliminate duplicates Z: 10 7.516 1.872 0.234 0.545 1.000 0.556 CB 1.038 10 residues pruned to eliminate duplicates Z: 10 8.516 2.016 0.226 0.613 0.889 0.556 CB 1.161 10 residues pruned to eliminate duplicates Z: 8 7.163 2.014 0.233 0.555 1.000 0.429 CB 1.033 8 residues pruned to eliminate duplicates Z: 10 6.798 1.960 0.040 0.666 0.889 0.556 CB 1.073 10 residues pruned to eliminate duplicates Z: 7 5.722 1.881 0.468 0.558 0.833 0.833 CB 0.959 7 residues pruned to eliminate duplicates Z: 10 5.583 1.617 0.468 0.584 0.778 0.667 CB 0.930 9 residues pruned to eliminate duplicates Z: 7 10.928 1.956 0.673 0.581 1.000 0.667 N 1.261 9 residues pruned to eliminate duplicates Z: 6 8.231 1.808 0.408 0.744 1.000 0.400 CB 1.163 6 residues pruned to eliminate duplicates Z: 6 8.994 1.726 0.628 0.755 1.000 0.600 CB 1.140 9 residues pruned to eliminate duplicates Z: 9 6.336 1.625 0.719 0.720 0.875 0.750 CB 0.751 8 residues pruned to eliminate duplicates Z: 8 6.167 1.673 0.504 0.717 1.000 0.714 CB 0.761 9 residues pruned to eliminate duplicates Z: 6 3.713 1.472 0.386 0.488 1.000 0.800 CB 0.824 6 residues pruned to eliminate duplicates Z: 6 7.246 1.629 0.916 0.586 1.000 0.600 N 0.956 Z: 6 7.674 1.651 0.843 0.832 1.000 0.800 CB 0.847 12 residues pruned to eliminate duplicates Z: 6 5.252 1.768 0.312 0.561 0.800 0.600 CA 1.193 6 residues pruned to eliminate duplicates Z: 9 5.253 1.700 0.319 0.565 0.625 0.250 CB 1.244 10 residues pruned to eliminate duplicates Z: 11 11.444 1.705 0.502 0.794 0.900 0.600 CB 1.213 9 residues pruned to eliminate duplicates Z: 12 12.976 1.673 0.601 0.815 0.909 0.636 CB 1.223 11 residues pruned to eliminate duplicates Z: 7 5.644 1.461 0.799 0.803 0.667 0.667 N 1.009 7 residues pruned to eliminate duplicates Z: 9 7.073 1.696 0.758 0.755 0.625 0.500 N 1.069 9 residues pruned to eliminate duplicates Z: 7 5.402 1.561 0.524 0.737 0.667 0.667 N 1.124 7 residues pruned to eliminate duplicates Z: 13 5.745 1.574 0.477 0.371 0.750 0.333 CB 1.092 13 residues pruned to eliminate duplicates Z: 8 7.369 1.663 0.395 0.556 0.857 0.571 N 1.326 8 residues pruned to eliminate duplicates Z: 11 7.145 1.675 0.335 0.492 0.900 0.500 CB 1.131 11 residues pruned to eliminate duplicates Z: 11 5.967 1.575 0.220 0.482 0.900 0.500 CB 1.111 11 residues pruned to eliminate duplicates Z: 8 7.560 1.630 0.288 0.647 1.000 0.571 N 1.186 8 residues pruned to eliminate duplicates Z: 9 7.905 1.647 0.523 0.588 0.875 0.250 CB 1.170 9 residues pruned to eliminate duplicates Z: 6 2.855 1.250 0.587 0.433 1.000 0.800 CB 0.690 6 residues pruned to eliminate duplicates Z: 11 11.705 1.958 0.308 0.567 1.000 0.800 CB 1.354 11 residues pruned to eliminate duplicates Z: 14 10.770 1.887 0.453 0.736 0.846 0.615 CB 1.042 14 residues pruned to eliminate duplicates Z: 6 2.933 1.816 0.142 0.135 0.800 0.600 CB 1.245 6 residues pruned to eliminate duplicates Z: 8 2.908 1.777 -0.003 0.424 0.857 0.429 CB 0.783 8 residues pruned to eliminate duplicates Z: 16 12.185 1.911 0.340 0.636 0.867 0.667 CB 1.248 16 residues pruned to eliminate duplicates Z: 15 8.294 1.886 0.244 0.587 0.786 0.500 CB 1.106 15 residues pruned to eliminate duplicates Z: 17 7.890 1.789 0.287 0.570 0.812 0.625 CB 0.985 20 residues pruned to eliminate duplicates Z: 16 15.303 1.803 0.528 0.843 0.800 0.733 CB 1.335 16 residues pruned to eliminate duplicates Z: 9 11.795 2.017 0.416 0.776 0.875 0.500 CB 1.308 9 residues pruned to eliminate duplicates Z: 14 11.433 1.858 0.473 0.625 0.846 0.462 CB 1.217 14 residues pruned to eliminate duplicates Z: 13 9.740 1.858 0.582 0.566 0.750 0.500 CB 1.197 13 residues pruned to eliminate duplicates Z: 12 12.111 1.889 0.364 0.718 0.818 0.727 CB 1.422 12 residues pruned to eliminate duplicates Z: 13 9.801 1.724 0.523 0.560 0.750 0.500 N 1.355 13 residues pruned to eliminate duplicates Z: 14 16.127 1.850 0.592 0.741 0.923 0.615 CB 1.325 14 residues pruned to eliminate duplicates Z: 13 17.393 1.803 0.752 0.793 0.917 0.500 CB 1.341 13 residues pruned to eliminate duplicates Z: 14 12.567 1.722 0.774 0.642 0.769 0.538 CB 1.298 14 residues pruned to eliminate duplicates Z: 8 4.820 1.651 -0.009 0.608 0.857 0.571 CB 1.173 8 residues pruned to eliminate duplicates Z: 6 6.363 1.857 0.033 0.553 1.000 1.000 CB 1.409 6 residues pruned to eliminate duplicates Z: 7 6.040 1.861 0.177 0.588 1.000 0.833 CB 1.035 8 residues pruned to eliminate duplicates Z: 18 15.701 1.869 0.436 0.845 0.941 0.647 CB 1.120 18 residues pruned to eliminate duplicates Z: 8 2.693 1.588 0.074 0.675 0.857 0.714 CB 0.593 8 residues pruned to eliminate duplicates Z: 17 11.421 1.754 0.584 0.720 0.875 0.625 CB 0.963 17 residues pruned to eliminate duplicates Z: 6 7.321 1.779 0.521 0.734 1.000 0.800 CB 0.981 6 residues pruned to eliminate duplicates Z: 15 9.261 1.893 0.339 0.424 0.857 0.429 CB 1.233 17 residues pruned to eliminate duplicates Z: 6 2.908 1.886 0.296 0.290 0.600 0.400 N 1.122 6 residues pruned to eliminate duplicates Z: 8 10.114 2.161 0.435 0.748 0.857 0.714 CB 1.152 8 residues pruned to eliminate duplicates Z: 11 9.358 2.012 0.346 0.671 1.000 0.800 CB 0.934 11 residues pruned to eliminate duplicates Z: 13 10.336 1.848 0.418 0.705 1.000 0.667 CB 0.945 13 residues pruned to eliminate duplicates Z: 12 9.337 2.006 0.254 0.613 1.000 0.636 CB 1.006 12 residues pruned to eliminate duplicates Z: 10 10.647 2.039 0.324 0.784 1.000 0.889 CB 1.024 10 residues pruned to eliminate duplicates Z: 13 5.949 1.884 0.074 0.425 0.917 0.500 CB 1.002 13 residues pruned to eliminate duplicates Z: 12 6.306 1.682 0.266 0.384 0.909 0.364 CB 1.112 12 residues pruned to eliminate duplicates Z: 11 7.147 1.711 0.348 0.409 0.800 0.600 N 1.348 11 residues pruned to eliminate duplicates Z: 16 7.885 1.696 0.622 0.273 0.733 0.400 CB 1.305 16 residues pruned to eliminate duplicates Z: 9 9.054 1.789 0.571 0.397 0.875 0.500 CB 1.452 9 residues pruned to eliminate duplicates Z: 12 5.553 1.595 0.456 0.497 0.727 0.455 CB 0.994 12 residues pruned to eliminate duplicates Z: 14 8.337 1.800 0.062 0.597 0.846 0.538 CB 1.303 14 residues pruned to eliminate duplicates Z: 14 7.580 1.747 0.396 0.611 0.615 0.462 CB 1.261 14 residues pruned to eliminate duplicates Z: 11 10.073 1.880 0.180 0.666 0.900 0.600 CB 1.368 11 residues pruned to eliminate duplicates Z: 13 9.139 1.759 0.311 0.600 0.750 0.583 CB 1.387 13 residues pruned to eliminate duplicates Z: 13 9.497 1.807 0.226 0.550 0.917 0.500 CB 1.285 13 residues pruned to eliminate duplicates Z: 13 11.169 1.791 0.450 0.659 0.833 0.583 CB 1.286 13 residues pruned to eliminate duplicates Z: 14 8.657 1.642 0.430 0.668 0.846 0.615 CB 1.034 14 residues pruned to eliminate duplicates Z: 8 11.561 1.810 0.383 0.570 1.000 0.143 CA 1.632 7 residues pruned to eliminate duplicates Z: 11 12.065 1.827 0.661 0.805 0.900 0.700 CB 1.071 11 residues pruned to eliminate duplicates Z: 8 6.935 1.828 0.351 0.586 0.714 0.714 CB 1.368 8 residues pruned to eliminate duplicates Z: 8 4.774 1.684 0.144 0.577 0.714 0.571 CB 1.217 8 residues pruned to eliminate duplicates Z: 11 9.179 1.770 0.508 0.582 0.800 0.600 CB 1.257 11 residues pruned to eliminate duplicates Z: 9 10.076 1.965 0.388 0.597 0.875 0.500 CB 1.361 9 residues pruned to eliminate duplicates Z: 10 8.739 1.888 0.569 0.549 0.778 0.667 CB 1.206 10 residues pruned to eliminate duplicates Z: 10 10.377 1.830 0.605 0.737 0.889 0.778 CB 1.071 10 residues pruned to eliminate duplicates Z: 8 6.666 1.740 0.234 0.594 1.000 0.429 CB 1.072 8 residues pruned to eliminate duplicates Z: 10 10.587 1.992 0.475 0.402 0.889 0.333 CB 1.498 9 residues pruned to eliminate duplicates Z: 8 4.825 1.490 0.431 0.531 1.000 0.714 CB 0.830 8 residues pruned to eliminate duplicates Z: 9 9.233 2.020 0.640 0.513 0.750 0.500 N 1.297 9 residues pruned to eliminate duplicates Z: 17 6.029 1.903 0.508 0.249 0.625 0.375 CB 1.122 17 residues pruned to eliminate duplicates Z: 9 8.510 1.977 0.561 0.479 0.750 0.500 N 1.328 9 residues pruned to eliminate duplicates Z: 15 8.090 1.978 0.213 0.296 0.857 0.500 CB 1.320 15 residues pruned to eliminate duplicates Z: 14 7.944 2.034 0.297 0.335 0.769 0.615 CB 1.300 14 residues pruned to eliminate duplicates Z: 16 7.067 1.961 0.249 0.320 0.800 0.467 CB 1.136 16 residues pruned to eliminate duplicates Z: 14 8.033 1.949 0.317 0.380 0.769 0.538 CB 1.283 14 residues pruned to eliminate duplicates Z: 14 5.149 1.967 0.067 0.104 0.846 0.462 CB 1.330 14 residues pruned to eliminate duplicates Z: 16 7.466 1.954 0.220 0.155 0.933 0.400 CB 1.324 16 residues pruned to eliminate duplicates Z: 14 4.510 1.965 0.094 0.062 0.769 0.385 CB 1.345 14 residues pruned to eliminate duplicates Z: 16 4.584 1.934 0.178 0.135 0.667 0.533 CB 1.228 16 residues pruned to eliminate duplicates Z: 14 9.454 1.630 0.736 0.393 0.846 0.308 CB 1.227 12 residues pruned to eliminate duplicates Z: 8 4.827 1.740 0.336 0.335 0.714 0.286 CB 1.315 8 residues pruned to eliminate duplicates Z: 8 7.945 1.884 0.629 0.513 1.000 0.714 CB 0.967 12 residues pruned to eliminate duplicates Z: 12 13.116 1.819 0.480 0.752 0.909 0.545 O 1.292 12 residues pruned to eliminate duplicates Z: 22 11.681 1.766 0.500 0.558 0.857 0.524 CB 1.061 22 residues pruned to eliminate duplicates Z: 8 6.467 1.812 0.375 0.400 0.857 0.571 O 1.271 8 residues pruned to eliminate duplicates Z: 11 14.833 1.791 0.750 0.548 0.900 0.600 CB 1.587 11 residues pruned to eliminate duplicates Z: 13 14.021 1.787 0.663 0.686 0.917 0.500 CB 1.253 13 residues pruned to eliminate duplicates Z: 11 11.653 1.837 0.566 0.674 0.800 0.600 CB 1.364 11 residues pruned to eliminate duplicates Z: 12 10.485 1.680 0.581 0.694 0.818 0.636 CB 1.218 12 residues pruned to eliminate duplicates Z: 12 15.129 1.829 0.650 0.721 1.000 0.636 CB 1.238 12 residues pruned to eliminate duplicates Z: 15 11.567 1.654 0.635 0.651 0.929 0.571 CB 1.070 15 residues pruned to eliminate duplicates Z: 22 11.658 1.721 0.598 0.507 0.857 0.476 CB 1.071 22 residues pruned to eliminate duplicates Z: 17 8.513 1.765 0.383 0.406 0.812 0.438 CB 1.185 15 residues pruned to eliminate duplicates Z: 13 10.921 1.898 0.628 0.568 0.750 0.583 CB 1.274 13 residues pruned to eliminate duplicates Z: 20 10.798 1.834 0.406 0.441 0.895 0.368 CB 1.141 20 residues pruned to eliminate duplicates Z: 17 8.288 1.683 0.577 0.358 0.812 0.500 CB 1.120 17 residues pruned to eliminate duplicates Z: 19 8.218 1.817 0.464 0.477 0.667 0.222 CB 1.118 19 residues pruned to eliminate duplicates Z: 13 5.537 1.750 0.431 0.264 0.750 0.250 CB 1.114 13 residues pruned to eliminate duplicates Z: 8 4.673 1.720 0.181 0.362 1.000 0.429 CB 1.008 8 residues pruned to eliminate duplicates Z: 21 8.416 1.699 0.600 0.382 0.700 0.350 CB 1.122 21 residues pruned to eliminate duplicates Z: 31 11.562 1.841 0.462 0.374 0.767 0.400 CB 1.170 32 residues pruned to eliminate duplicates Z: 8 5.003 1.618 0.366 0.416 1.000 0.429 CB 0.934 8 residues pruned to eliminate duplicates Z: 7 8.264 2.178 0.245 0.484 0.833 0.167 CB 1.517 7 residues pruned to eliminate duplicates Z: 8 4.970 1.960 0.258 0.391 0.571 0.286 CB 1.497 8 residues pruned to eliminate duplicates Z: 27 10.262 1.898 0.344 0.353 0.731 0.538 CB 1.266 27 residues pruned to eliminate duplicates Z: 37 11.617 1.854 0.411 0.416 0.667 0.361 CB 1.212 37 residues pruned to eliminate duplicates Z: 10 8.018 2.042 0.386 0.480 0.667 0.556 CB 1.445 10 residues pruned to eliminate duplicates Z: 11 8.986 1.961 0.637 0.436 0.600 0.600 CB 1.576 11 residues pruned to eliminate duplicates Z: 37 14.799 1.842 0.492 0.458 0.806 0.444 CB 1.163 37 residues pruned to eliminate duplicates Z: 8 8.749 1.929 0.582 0.605 0.714 0.714 N 1.373 8 residues pruned to eliminate duplicates Z: 17 11.044 1.901 0.669 0.459 0.750 0.500 CB 1.209 17 residues pruned to eliminate duplicates Z: 29 12.636 1.895 0.616 0.451 0.893 0.464 CB 0.919 28 residues pruned to eliminate duplicates Z: 7 5.699 1.354 0.731 0.568 0.833 0.500 N 1.115 7 residues pruned to eliminate duplicates Z: 7 8.639 1.756 1.026 0.498 0.833 0.500 N 1.192 7 residues pruned to eliminate duplicates Z: 8 7.372 1.891 0.480 0.546 0.857 0.571 CB 1.110 14 residues pruned to eliminate duplicates Z: 16 5.869 1.795 0.256 0.397 0.800 0.467 CB 0.937 16 residues pruned to eliminate duplicates Z: 30 13.341 1.909 0.492 0.527 0.897 0.517 CB 0.945 29 residues pruned to eliminate duplicates Z: 9 5.280 1.383 0.701 0.531 0.750 0.250 N 1.026 9 residues pruned to eliminate duplicates Z: 25 13.726 2.017 0.609 0.591 0.875 0.667 CB 0.905 29 residues pruned to eliminate duplicates Z: 6 6.181 1.530 0.753 0.296 1.000 0.600 CB 1.294 6 residues pruned to eliminate duplicates Z: 20 9.685 1.851 0.449 0.461 0.895 0.526 CB 0.964 20 residues pruned to eliminate duplicates Z: 34 13.449 1.871 0.601 0.465 0.879 0.515 CB 0.921 34 residues pruned to eliminate duplicates Z: 20 12.823 1.982 0.628 0.518 0.895 0.579 CB 1.001 20 residues pruned to eliminate duplicates Z: 25 15.826 2.017 0.623 0.533 0.958 0.625 CB 0.997 25 residues pruned to eliminate duplicates 6 1.240 1.335 0.541 0.486 0.800 0.800 CB 0.342 ? Z: 6 3.853 1.715 0.390 0.496 0.800 0.600 CB 0.907 6 residues pruned to eliminate duplicates Z: 13 5.881 1.829 0.090 0.424 0.917 0.500 CB 1.005 11 residues pruned to eliminate duplicates Z: 8 3.930 1.344 0.569 0.374 0.857 0.429 CB 0.940 Z: 7 8.994 1.771 0.472 0.791 0.833 0.333 O 1.309 6 residues pruned to eliminate duplicates Z: 12 13.539 1.870 0.451 0.790 0.909 0.636 CB 1.283 11 residues pruned to eliminate duplicates Z: 14 15.535 1.866 0.516 0.761 0.846 0.462 CB 1.428 12 residues pruned to eliminate duplicates Z: 11 14.495 1.957 0.271 0.789 1.000 0.800 CB 1.430 13 residues pruned to eliminate duplicates Z: 11 13.252 1.911 0.444 0.872 0.900 0.400 CB 1.230 11 residues pruned to eliminate duplicates Z: 12 13.512 1.933 0.613 0.761 0.818 0.455 CB 1.267 12 residues pruned to eliminate duplicates Z: 15 12.654 1.866 0.663 0.486 0.857 0.429 CB 1.291 11 residues pruned to eliminate duplicates Z: 13 14.082 1.885 0.614 0.869 0.917 0.667 CB 1.064 13 residues pruned to eliminate duplicates Z: 8 6.697 1.999 0.622 0.625 0.571 0.143 N 1.214 8 residues pruned to eliminate duplicates Z: 8 6.487 1.853 0.462 0.682 0.571 0.429 CB 1.340 8 residues pruned to eliminate duplicates Z: 10 5.888 1.689 0.725 0.555 0.667 0.333 CB 0.957 11 residues pruned to eliminate duplicates Z: 17 18.785 1.775 0.615 0.885 1.000 0.562 CB 1.183 14 residues pruned to eliminate duplicates Z: 19 13.383 1.756 0.889 0.725 0.778 0.389 CB 0.998 19 residues pruned to eliminate duplicates Z: 14 12.826 1.735 0.796 0.621 0.769 0.385 N 1.324 14 residues pruned to eliminate duplicates Z: 12 6.597 1.792 0.623 0.370 0.636 0.182 CB 1.235 12 residues pruned to eliminate duplicates Z: 9 4.561 1.495 0.430 0.468 0.625 0.500 CB 1.247 9 residues pruned to eliminate duplicates Z: 8 3.063 1.412 0.429 0.309 0.714 0.429 CB 0.993 3 residues pruned to eliminate duplicates Z: 8 4.626 1.553 0.500 0.571 0.714 0.429 CB 0.981 8 residues pruned to eliminate duplicates 337 residues left after pruning, divided into chains as follows: A: 13 B: 11 C: 6 D: 6 E: 8 F: 8 G: 18 H: 8 I: 14 J: 7 K: 9 L: 10 M: 7 N: 12 O: 8 P: 31 Q: 21 R: 14 S: 12 T: 16 U: 9 V: 36 W: 31 X: 22 CC for partial structure against native data = 16.81 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.490, Connect. = 0.687 for dens.mod. cycle 1 = 0.300, Contrast = 0.563, Connect. = 0.711 for dens.mod. cycle 2 = 0.300, Contrast = 0.606, Connect. = 0.739 for dens.mod. cycle 3 = 0.300, Contrast = 0.601, Connect. = 0.744 for dens.mod. cycle 4 = 0.300, Contrast = 0.601, Connect. = 0.749 for dens.mod. cycle 5 = 0.300, Contrast = 0.600, Connect. = 0.753 for dens.mod. cycle 6 = 0.300, Contrast = 0.600, Connect. = 0.756 for dens.mod. cycle 7 = 0.300, Contrast = 0.600, Connect. = 0.758 for dens.mod. cycle 8 = 0.300, Contrast = 0.599, Connect. = 0.759 for dens.mod. cycle 9 = 0.300, Contrast = 0.598, Connect. = 0.761 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3028 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 707 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 12.900 1.688 0.466 0.829 0.824 0.588 CB 1.155 B: 20 9.828 1.802 0.697 0.719 0.684 0.368 CB 0.884 18 residues pruned to eliminate duplicates C: 11 10.078 1.869 0.575 0.834 0.800 0.600 CB 1.015 11 residues pruned to eliminate duplicates D: 8 9.872 1.998 0.273 0.719 0.857 0.857 CB 1.404 E: 11 11.780 2.024 0.358 0.668 1.000 0.500 CB 1.160 F: 9 7.256 2.133 -0.078 0.720 0.875 0.750 CB 1.222 9 residues pruned to eliminate duplicates G: 9 5.440 1.869 0.020 0.537 0.750 0.375 CB 1.298 H: 6 7.473 1.993 0.335 0.798 1.000 1.000 CB 0.967 I: 12 5.985 1.728 0.237 0.479 0.818 0.727 CB 1.054 9 residues pruned to eliminate duplicates J: 10 14.635 1.864 0.638 0.790 1.000 0.889 CB 1.239 K: 9 6.322 1.695 0.269 0.794 0.875 0.625 CB 0.918 L: 6 3.710 1.715 0.320 0.465 0.800 0.400 CB 0.949 M: 11 7.108 1.812 0.498 0.424 0.800 0.400 N 1.120 N: 20 7.705 1.772 0.393 0.396 0.842 0.263 CB 0.949 O: 12 9.407 1.692 0.477 0.808 0.818 0.727 CB 1.061 8 residues pruned to eliminate duplicates P: 12 5.248 1.583 0.028 0.704 0.909 0.727 CB 0.889 Q: 11 6.531 1.772 0.326 0.341 0.800 0.400 CB 1.307 9 residues pruned to eliminate duplicates R: 11 7.564 1.801 0.631 0.342 0.800 0.500 CB 1.208 S: 7 6.406 1.619 0.507 0.762 0.833 0.667 CB 1.019 7 residues pruned to eliminate duplicates T: 6 2.363 1.907 0.758 0.882 1.000 1.000 CB 0.228 U: 10 3.236 1.631 0.236 0.297 0.667 0.333 CB 1.007 8 residues pruned to eliminate duplicates V: 7 7.929 1.918 0.130 0.510 1.000 0.500 CB 1.480 W: 6 5.116 1.525 0.361 0.706 1.000 0.600 N 0.914 X: 11 5.675 1.811 0.399 0.369 0.700 0.600 CB 1.165 11 residues pruned to eliminate duplicates Y: 8 7.887 1.874 0.273 0.457 1.000 0.571 CB 1.306 Z: 7 4.433 1.902 0.244 0.394 0.833 0.500 CB 1.027 Z: 11 15.903 1.784 0.539 0.795 1.000 0.800 CB 1.414 10 residues pruned to eliminate duplicates Z: 6 6.331 1.678 0.417 0.711 0.800 0.400 CB 1.228 Z: 6 2.730 1.308 0.396 0.548 0.600 0.400 O 1.064 Z: 10 8.529 1.869 0.411 0.452 0.889 0.333 CB 1.274 10 residues pruned to eliminate duplicates Z: 9 4.177 1.864 0.604 0.349 0.750 0.625 CB 0.776 Z: 6 4.270 1.484 0.669 0.480 1.000 0.800 CB 0.787 Z: 7 10.636 1.848 0.445 0.698 1.000 0.667 CB 1.357 Z: 19 16.789 1.724 0.702 0.813 0.944 0.611 CB 1.088 Z: 9 9.843 1.979 0.517 0.726 1.000 0.625 CB 0.946 Z: 6 5.235 1.352 0.923 0.732 1.000 0.600 CB 0.731 Z: 6 6.411 1.743 0.409 0.853 1.000 0.800 CB 0.862 Z: 8 7.649 1.859 0.373 0.580 1.000 0.714 CB 1.049 8 residues pruned to eliminate duplicates Z: 11 11.653 1.720 0.290 0.799 1.000 0.600 O 1.279 10 residues pruned to eliminate duplicates Z: 11 11.176 1.909 0.790 0.739 0.800 0.400 CB 1.043 11 residues pruned to eliminate duplicates Z: 17 8.273 1.806 0.417 0.561 0.688 0.562 CB 1.108 11 residues pruned to eliminate duplicates Z: 7 9.203 1.668 0.757 0.643 0.833 0.500 O 1.345 6 residues pruned to eliminate duplicates Z: 9 5.375 1.868 -0.052 0.565 0.750 0.625 CB 1.344 9 residues pruned to eliminate duplicates Z: 10 6.862 1.492 0.365 0.765 1.000 0.667 CB 0.888 Z: 12 12.661 1.727 0.417 0.845 1.000 0.818 CB 1.159 12 residues pruned to eliminate duplicates Z: 10 6.695 1.840 0.878 0.277 0.667 0.333 CB 1.246 Z: 12 6.209 1.745 0.377 0.493 0.909 0.364 CB 0.863 12 residues pruned to eliminate duplicates Z: 9 3.168 1.539 -0.040 0.518 0.875 0.375 CB 0.851 Z: 9 7.020 2.071 0.089 0.774 0.875 0.750 CB 0.987 Z: 11 8.638 2.006 0.635 0.402 0.700 0.300 CB 1.318 23 residues pruned to eliminate duplicates Z: 8 4.875 1.425 0.387 0.693 1.000 0.429 CB 0.781 Z: 15 9.558 1.985 0.459 0.333 0.857 0.500 CB 1.236 Z: 10 5.627 1.574 0.437 0.729 0.778 0.444 CB 0.867 Z: 11 7.995 1.841 0.265 0.614 0.800 0.500 CB 1.218 9 residues pruned to eliminate duplicates Z: 8 4.891 1.790 0.031 0.525 0.857 0.714 N 1.141 8 residues pruned to eliminate duplicates Z: 8 3.534 1.599 0.465 0.541 0.857 0.429 CB 0.639 Z: 10 10.244 1.845 0.530 0.561 0.889 0.667 CB 1.283 Z: 8 7.227 1.976 0.069 0.489 0.857 0.857 CB 1.526 8 residues pruned to eliminate duplicates Z: 13 9.188 2.102 0.255 0.372 0.917 0.667 CB 1.258 12 residues pruned to eliminate duplicates Z: 12 6.266 1.783 -0.031 0.457 0.909 0.636 CB 1.257 Z: 9 5.871 1.853 0.045 0.638 0.750 0.750 CB 1.255 Z: 7 3.026 1.431 0.249 0.355 0.667 0.500 CB 1.213 Z: 6 5.423 1.799 0.302 0.846 1.000 1.000 CB 0.770 Z: 7 9.271 1.754 0.621 0.545 1.000 0.667 CB 1.274 Z: 8 10.611 1.634 0.639 0.669 1.000 0.714 CB 1.282 Z: 11 6.657 1.773 0.610 0.352 0.700 0.400 CB 1.236 10 residues pruned to eliminate duplicates Z: 8 13.030 1.964 0.409 0.876 1.000 0.714 CB 1.293 9 residues pruned to eliminate duplicates Z: 14 5.350 1.725 0.010 0.477 0.923 0.538 CB 0.944 12 residues pruned to eliminate duplicates Z: 12 14.392 1.742 0.336 0.817 1.000 0.818 CB 1.415 11 residues pruned to eliminate duplicates Z: 12 10.203 2.013 0.332 0.512 0.909 0.727 CB 1.246 8 residues pruned to eliminate duplicates Z: 10 8.291 1.865 0.852 0.296 0.778 0.667 CB 1.292 7 residues pruned to eliminate duplicates Z: 19 9.470 1.784 0.308 0.421 0.889 0.667 CB 1.168 15 residues pruned to eliminate duplicates Z: 16 14.908 1.764 0.547 0.790 0.933 0.667 CB 1.171 19 residues pruned to eliminate duplicates Z: 11 6.204 1.701 0.152 0.525 0.900 0.600 CB 1.085 Z: 6 5.082 1.412 0.993 0.472 0.800 0.600 N 1.038 6 residues pruned to eliminate duplicates Z: 9 7.195 1.846 0.222 0.506 0.875 0.500 CB 1.281 8 residues pruned to eliminate duplicates Z: 10 9.350 1.834 0.438 0.678 0.889 0.667 CB 1.128 10 residues pruned to eliminate duplicates Z: 11 7.131 1.570 0.308 0.578 0.800 0.500 CB 1.273 8 residues pruned to eliminate duplicates Z: 6 2.273 1.310 0.037 0.476 1.000 0.600 N 0.766 Z: 8 2.435 1.510 0.274 0.362 0.714 0.714 CB 0.777 Z: 6 7.694 1.635 0.938 0.739 1.000 0.600 CB 0.877 6 residues pruned to eliminate duplicates Z: 8 7.272 1.661 0.426 0.649 1.000 0.857 CB 1.010 8 residues pruned to eliminate duplicates Z: 12 9.555 1.539 0.838 0.760 1.000 0.636 CB 0.808 12 residues pruned to eliminate duplicates Z: 7 7.310 1.665 0.552 0.769 0.833 0.667 CB 1.093 7 residues pruned to eliminate duplicates Z: 6 4.398 1.414 0.756 0.330 0.800 0.400 CB 1.193 Z: 9 4.721 1.642 0.656 0.703 0.875 0.500 CB 0.583 9 residues pruned to eliminate duplicates Z: 8 6.656 1.665 0.746 0.572 0.714 0.571 CB 1.130 8 residues pruned to eliminate duplicates Z: 20 6.265 1.678 0.531 0.291 0.632 0.368 CB 1.119 12 residues pruned to eliminate duplicates Z: 6 4.994 1.475 0.342 0.834 1.000 0.600 O 0.846 Z: 8 4.131 1.766 -0.077 0.466 0.857 0.571 CB 1.156 Z: 11 9.134 2.021 0.231 0.634 0.800 0.500 CB 1.279 11 residues pruned to eliminate duplicates Z: 6 6.191 1.610 0.497 0.801 1.000 1.000 CB 0.883 Z: 11 10.651 2.054 0.333 0.644 0.800 0.600 CB 1.343 10 residues pruned to eliminate duplicates Z: 8 3.830 1.911 -0.209 0.672 0.857 0.571 CB 0.954 7 residues pruned to eliminate duplicates 7 1.616 1.828 0.206 0.236 0.500 0.333 CB 0.814 ? Z: 9 3.110 1.732 0.013 0.376 0.750 0.500 CB 0.954 Z: 10 8.545 1.894 0.603 0.625 0.778 0.778 CB 1.072 5 residues pruned to eliminate duplicates 6 0.937 1.355 0.666 0.280 0.400 0.400 CB 0.595 ? Z: 6 5.431 1.681 0.049 0.637 1.000 0.800 CB 1.213 6 residues pruned to eliminate duplicates Z: 11 2.406 1.777 0.228 0.225 0.700 0.300 CB 0.687 11 residues pruned to eliminate duplicates Z: 6 3.776 1.745 0.112 0.417 1.000 0.600 CB 0.949 Z: 6 3.922 1.511 0.674 0.403 0.600 0.400 N 1.280 Z: 10 5.832 1.794 0.110 0.562 0.889 0.556 N 1.034 16 residues pruned to eliminate duplicates Z: 12 9.476 1.690 0.521 0.713 0.818 0.455 CB 1.120 6 residues pruned to eliminate duplicates Z: 8 4.927 1.732 0.108 0.620 0.857 0.714 CB 1.011 Z: 6 2.994 1.464 -0.090 0.754 1.000 0.800 O 0.801 Z: 12 5.028 1.877 0.586 0.544 0.636 0.545 N 0.766 12 residues pruned to eliminate duplicates Z: 9 5.078 1.674 0.072 0.542 0.875 0.750 CB 1.097 9 residues pruned to eliminate duplicates Z: 9 5.632 1.777 0.376 0.296 0.875 0.625 CB 1.169 9 residues pruned to eliminate duplicates Z: 9 5.289 1.772 0.286 0.413 0.750 0.250 N 1.198 Z: 18 12.321 1.747 0.408 0.710 0.824 0.529 CB 1.219 18 residues pruned to eliminate duplicates Z: 8 6.767 1.680 0.452 0.338 0.857 0.571 CB 1.459 Z: 7 4.420 2.054 -0.146 0.632 0.833 0.667 CB 1.091 Z: 6 5.902 2.023 0.179 0.475 1.000 0.400 CB 1.135 Z: 7 4.485 1.816 -0.045 0.704 1.000 0.833 CB 0.877 6 residues pruned to eliminate duplicates Z: 10 3.847 1.507 0.223 0.522 0.667 0.667 CB 1.022 Z: 17 5.555 1.488 0.599 0.327 0.625 0.250 N 1.129 Z: 14 11.961 1.760 0.355 0.730 1.000 0.692 CB 1.131 14 residues pruned to eliminate duplicates Z: 12 9.128 1.972 0.613 0.371 0.818 0.727 CB 1.215 12 residues pruned to eliminate duplicates 6 1.801 1.438 0.112 0.318 0.600 0.400 O 1.027 ? Z: 6 5.128 1.596 0.371 0.702 0.800 0.600 CB 1.090 6 residues pruned to eliminate duplicates Z: 13 6.905 1.720 0.298 0.817 1.000 0.750 CB 0.677 6 residues pruned to eliminate duplicates Z: 10 7.087 1.564 0.453 0.503 0.889 0.556 CB 1.166 9 residues pruned to eliminate duplicates Z: 11 6.510 1.608 0.893 0.737 0.900 0.600 CB 0.607 8 residues pruned to eliminate duplicates Z: 12 8.303 1.540 0.648 0.506 0.818 0.545 CB 1.199 14 residues pruned to eliminate duplicates Z: 8 2.521 1.480 0.633 0.187 0.571 0.286 N 1.004 Z: 9 3.021 2.134 -0.312 0.350 0.875 0.500 CB 0.978 9 residues pruned to eliminate duplicates Z: 7 2.892 1.398 0.762 0.248 0.667 0.500 N 0.962 Z: 7 2.621 1.273 0.548 0.433 0.667 0.667 CB 0.873 7 residues pruned to eliminate duplicates Z: 7 8.609 1.750 0.627 0.667 1.000 0.500 CB 1.058 Z: 8 4.161 1.600 0.273 0.461 0.857 0.714 CB 0.937 8 residues pruned to eliminate duplicates Z: 8 6.440 1.726 -0.169 0.799 1.000 0.857 CB 1.307 8 1.988 1.595 0.351 0.494 0.857 0.429 CB 0.409 ? Z: 20 6.035 1.793 0.332 0.345 0.579 0.368 CB 1.185 20 residues pruned to eliminate duplicates Z: 6 2.880 1.316 0.237 0.461 0.800 0.400 C 1.029 Z: 6 5.130 1.858 0.403 0.331 0.800 0.200 CB 1.323 Z: 15 6.947 1.765 0.544 0.399 0.786 0.500 CB 0.964 Z: 6 3.102 1.018 1.063 0.815 0.800 0.600 N 0.628 Z: 7 4.353 1.701 0.465 0.439 0.833 0.500 CB 0.912 9 residues pruned to eliminate duplicates Z: 8 7.647 1.685 0.680 0.702 0.857 0.571 CB 0.991 13 residues pruned to eliminate duplicates Z: 9 3.437 1.389 0.140 0.390 0.750 0.375 N 1.151 Z: 6 2.671 1.649 0.161 0.432 0.800 0.800 CB 0.836 Z: 7 6.367 1.434 0.568 0.853 1.000 0.500 CB 0.855 7 residues pruned to eliminate duplicates Z: 10 9.418 1.964 0.326 0.754 0.778 0.667 CB 1.237 9 residues pruned to eliminate duplicates Z: 9 3.797 1.668 0.289 0.365 0.750 0.375 N 0.962 9 residues pruned to eliminate duplicates Z: 9 8.191 1.644 0.388 0.779 1.000 0.750 CB 0.992 Z: 7 2.865 1.687 0.218 0.383 0.833 0.500 CB 0.773 Z: 16 8.145 1.608 0.241 0.516 0.867 0.667 CB 1.197 13 residues pruned to eliminate duplicates Z: 7 5.154 1.455 -0.007 0.707 1.000 0.833 CA 1.207 Z: 6 7.753 1.750 0.466 0.879 1.000 0.800 CB 0.980 6 residues pruned to eliminate duplicates Z: 8 3.718 1.515 0.332 0.292 0.714 0.286 CB 1.230 Z: 6 2.997 1.648 0.950 0.397 0.600 0.600 CB 0.775 Z: 12 7.339 1.704 0.500 0.588 0.636 0.455 CB 1.251 15 residues pruned to eliminate duplicates Z: 7 3.345 1.541 0.474 0.347 0.667 0.500 O 1.064 Z: 26 10.561 1.759 0.451 0.424 0.760 0.360 CB 1.178 26 residues pruned to eliminate duplicates Z: 14 13.318 1.624 0.919 0.697 1.000 0.538 CB 0.990 14 residues pruned to eliminate duplicates Z: 15 9.224 1.732 0.429 0.482 0.857 0.429 CB 1.182 15 residues pruned to eliminate duplicates Z: 6 3.467 1.600 0.366 0.282 0.800 0.600 N 1.134 Z: 16 10.490 1.767 0.550 0.422 0.800 0.400 CB 1.340 12 residues pruned to eliminate duplicates Z: 8 6.185 1.785 0.245 0.638 0.857 0.429 CB 1.078 8 residues pruned to eliminate duplicates 7 1.903 1.410 -0.017 0.342 0.833 0.667 N 0.799 ? Z: 6 6.793 1.548 0.444 0.618 1.000 0.600 N 1.215 Z: 8 4.106 1.642 0.523 0.439 0.714 0.143 CB 0.925 6 1.601 1.247 0.118 0.363 0.600 0.400 CB 0.992 ? Z: 7 4.214 1.729 0.232 0.199 0.833 0.167 CB 1.387 6 residues pruned to eliminate duplicates Z: 14 5.149 1.564 0.152 0.332 0.769 0.385 CB 1.238 4 residues pruned to eliminate duplicates Z: 6 5.650 1.546 0.385 0.494 1.000 0.400 CA 1.187 Z: 13 11.045 1.717 0.621 0.672 0.833 0.583 CB 1.173 13 residues pruned to eliminate duplicates Z: 7 4.350 1.683 0.313 0.388 0.667 0.500 CB 1.357 6 residues pruned to eliminate duplicates Z: 10 5.343 1.655 0.146 0.414 0.889 0.667 CB 1.156 7 residues pruned to eliminate duplicates Z: 9 9.031 1.770 0.480 0.680 0.875 0.500 CB 1.180 7 residues pruned to eliminate duplicates Z: 7 3.783 1.715 0.226 0.389 0.833 0.500 CB 0.992 Z: 11 5.676 1.460 0.040 0.512 0.900 0.300 CB 1.297 6 residues pruned to eliminate duplicates Z: 9 8.371 2.157 0.407 0.555 0.875 0.750 CB 1.056 9 residues pruned to eliminate duplicates Z: 7 3.667 1.540 0.506 0.310 0.833 0.333 CB 0.956 Z: 8 5.968 1.824 0.146 0.469 0.857 0.571 N 1.299 6 residues pruned to eliminate duplicates Z: 6 3.021 1.549 0.340 0.295 0.800 0.600 CB 1.023 6 1.655 1.231 0.198 0.600 0.800 0.400 CB 0.570 ? Z: 9 3.391 1.512 0.907 0.227 0.625 0.375 CB 0.915 Z: 6 2.013 1.440 0.594 0.100 0.800 0.400 CB 0.817 Z: 6 2.341 1.691 0.551 0.428 0.600 0.400 CB 0.717 6 residues pruned to eliminate duplicates Z: 21 16.012 1.668 0.789 0.862 0.900 0.650 CB 0.979 21 residues pruned to eliminate duplicates Z: 6 2.641 1.380 0.637 0.298 0.600 0.600 N 1.091 Z: 7 5.243 1.689 0.067 0.862 1.000 0.833 CB 0.872 10 residues pruned to eliminate duplicates Z: 6 2.613 1.391 0.155 0.354 0.800 0.400 O 1.065 Z: 18 5.249 1.660 0.449 0.352 0.824 0.588 CB 0.755 16 residues pruned to eliminate duplicates Z: 9 10.030 1.700 0.482 0.474 1.000 0.625 CB 1.445 13 residues pruned to eliminate duplicates Z: 6 2.256 1.552 0.475 0.291 0.600 0.400 CB 0.929 Z: 6 2.460 1.302 0.123 0.416 0.800 0.600 CB 1.027 Z: 8 5.404 1.650 0.398 0.658 0.857 0.714 CB 0.892 6 residues pruned to eliminate duplicates Z: 8 4.302 1.562 0.060 0.552 0.857 0.714 CB 1.090 8 residues pruned to eliminate duplicates Z: 6 2.289 1.349 0.323 0.289 0.800 0.400 N 0.909 Z: 10 6.236 1.635 0.810 0.350 0.778 0.444 CB 1.062 10 residues pruned to eliminate duplicates Z: 8 2.951 1.569 0.506 0.393 0.571 0.286 CB 0.925 Z: 15 5.604 1.729 0.308 0.158 0.714 0.357 CB 1.409 6 1.819 2.040 -0.133 0.231 0.800 0.600 CB 0.787 ? Z: 7 7.755 1.418 0.774 0.830 1.000 0.667 O 0.947 8 residues pruned to eliminate duplicates 9 1.867 1.400 0.072 0.069 0.750 0.250 O 1.032 ? 8 1.519 1.486 0.179 0.311 0.571 0.429 CB 0.707 ? Z: 11 3.022 1.536 0.511 0.229 0.600 0.300 CB 0.942 11 residues pruned to eliminate duplicates Z: 32 13.070 1.868 0.432 0.455 0.871 0.613 CB 1.056 53 residues pruned to eliminate duplicates Z: 14 4.369 1.527 0.496 0.249 0.692 0.385 CB 1.022 Z: 9 3.145 1.442 0.602 0.382 0.500 0.250 N 1.091 Z: 6 3.161 1.663 0.190 0.243 0.800 0.400 CB 1.202 6 residues pruned to eliminate duplicates Z: 15 4.703 1.866 0.183 0.204 0.643 0.429 CB 1.258 15 residues pruned to eliminate duplicates Z: 9 8.705 2.025 0.580 0.619 0.625 0.375 N 1.375 9 residues pruned to eliminate duplicates Z: 10 5.781 1.683 0.520 0.364 0.667 0.556 CB 1.308 9 residues pruned to eliminate duplicates Z: 34 13.757 1.698 0.586 0.538 0.848 0.576 CB 1.009 29 residues pruned to eliminate duplicates Z: 7 2.246 1.383 0.528 0.288 0.667 0.333 N 0.826 Z: 6 5.028 1.562 0.430 0.430 1.000 0.600 CB 1.083 6 1.638 1.521 0.075 0.285 0.800 0.400 CB 0.714 ? Z: 11 5.391 1.664 0.339 0.338 0.800 0.700 CB 1.141 Z: 10 4.841 1.799 0.190 0.522 0.778 0.444 CB 0.949 10 residues pruned to eliminate duplicates Z: 6 2.396 1.558 0.220 0.378 0.800 0.400 CB 0.802 6 0.946 1.140 0.358 0.306 0.600 0.400 O 0.566 ? Z: 9 5.013 1.495 0.916 0.297 0.750 0.500 CB 1.034 Z: 8 2.869 1.639 0.262 0.328 0.857 0.571 CB 0.739 6 1.428 1.285 0.105 0.478 0.600 0.400 CB 0.766 ? Z: 8 3.024 1.338 0.120 0.739 1.000 0.571 CB 0.615 8 residues pruned to eliminate duplicates Z: 7 4.327 1.309 0.739 0.308 0.833 0.333 CB 1.152 Z: 6 4.101 1.102 1.154 0.785 1.000 0.800 CB 0.601 Using tripeptides from previous cycle as seeds Z: 12 5.928 1.820 0.096 0.336 0.909 0.364 CB 1.180 15 residues pruned to eliminate duplicates Z: 8 2.271 1.348 0.668 0.201 0.571 0.143 N 0.953 6 1.322 1.592 0.984 0.154 0.800 0.200 CB 0.358 ? Z: 6 6.786 1.584 1.315 0.294 0.800 0.400 CB 1.303 6 residues pruned to eliminate duplicates Z: 7 6.274 1.550 0.826 0.447 0.833 0.500 CA 1.146 8 residues pruned to eliminate duplicates Z: 6 6.806 1.742 0.353 0.701 0.800 0.600 CB 1.345 6 residues pruned to eliminate duplicates Z: 6 7.671 1.674 0.397 0.714 1.000 0.600 O 1.208 6 residues pruned to eliminate duplicates Z: 7 10.132 1.711 0.549 0.782 1.000 0.833 CB 1.217 6 residues pruned to eliminate duplicates Z: 9 7.007 1.592 0.332 0.687 0.875 0.500 CB 1.125 9 residues pruned to eliminate duplicates Z: 7 7.193 1.721 0.483 0.713 0.833 0.833 CB 1.139 7 residues pruned to eliminate duplicates Z: 6 3.078 1.285 0.557 0.429 1.000 0.600 O 0.741 6 residues pruned to eliminate duplicates Z: 11 6.619 1.939 0.211 0.513 0.700 0.500 CB 1.258 11 residues pruned to eliminate duplicates Z: 10 8.024 2.004 0.179 0.521 0.778 0.556 CB 1.426 9 residues pruned to eliminate duplicates Z: 7 3.892 1.475 0.640 0.391 0.833 0.333 CB 0.885 Z: 7 4.089 1.504 0.378 0.377 0.833 0.500 CB 1.101 7 residues pruned to eliminate duplicates Z: 10 9.100 1.772 0.101 0.583 1.000 0.556 CB 1.436 9 residues pruned to eliminate duplicates Z: 6 2.318 1.424 0.477 0.217 0.800 0.400 CB 0.859 6 residues pruned to eliminate duplicates Z: 10 12.299 1.771 0.403 0.670 1.000 0.444 CB 1.410 10 residues pruned to eliminate duplicates Z: 14 14.244 1.740 0.612 0.677 0.923 0.538 CB 1.296 13 residues pruned to eliminate duplicates Z: 10 17.657 1.889 0.768 0.690 1.000 0.556 CB 1.481 10 residues pruned to eliminate duplicates Z: 9 15.456 1.903 0.526 0.826 1.000 0.625 CB 1.419 9 residues pruned to eliminate duplicates Z: 13 15.325 1.855 0.582 0.751 0.917 0.667 CB 1.314 13 residues pruned to eliminate duplicates Z: 12 15.062 1.822 0.650 0.708 0.909 0.545 CB 1.376 12 residues pruned to eliminate duplicates Z: 14 17.040 1.846 0.578 0.671 1.000 0.615 CB 1.386 13 residues pruned to eliminate duplicates Z: 11 14.367 1.871 0.410 0.764 1.000 0.600 CB 1.362 11 residues pruned to eliminate duplicates Z: 12 5.931 1.495 0.656 0.384 0.909 0.364 CB 0.898 10 residues pruned to eliminate duplicates Z: 13 15.330 1.803 0.590 0.662 1.000 0.583 CB 1.329 13 residues pruned to eliminate duplicates Z: 10 4.738 1.571 0.235 0.486 0.667 0.000 CB 1.238 10 residues pruned to eliminate duplicates Z: 11 4.337 1.454 0.460 0.439 0.600 0.000 N 1.147 11 residues pruned to eliminate duplicates Z: 12 6.119 1.851 0.454 0.379 0.818 0.273 CB 0.953 12 residues pruned to eliminate duplicates Z: 13 6.775 1.838 0.433 0.408 0.833 0.417 CB 0.981 14 residues pruned to eliminate duplicates Z: 6 2.384 1.361 0.520 0.438 1.000 0.800 CB 0.550 6 residues pruned to eliminate duplicates Z: 9 10.353 1.941 0.574 0.580 1.000 0.625 N 1.109 9 residues pruned to eliminate duplicates Z: 7 6.050 1.878 0.660 0.439 0.833 0.667 CB 1.013 7 residues pruned to eliminate duplicates Z: 6 5.422 1.841 0.633 0.695 0.600 0.400 N 1.125 6 residues pruned to eliminate duplicates Z: 6 6.879 1.969 0.058 0.620 1.000 0.400 N 1.319 5 residues pruned to eliminate duplicates Z: 7 4.822 1.779 0.283 0.809 1.000 0.833 N 0.659 16 residues pruned to eliminate duplicates Z: 12 5.118 1.694 0.258 0.385 0.818 0.455 CB 1.000 11 residues pruned to eliminate duplicates Z: 8 6.670 1.767 0.204 0.792 1.000 0.714 N 0.917 8 residues pruned to eliminate duplicates Z: 9 7.126 1.731 0.118 0.821 0.875 0.750 N 1.126 9 residues pruned to eliminate duplicates Z: 10 9.556 1.738 0.271 0.732 1.000 1.000 CB 1.171 10 residues pruned to eliminate duplicates Z: 11 10.560 1.828 0.566 0.732 1.000 0.700 CB 0.947 10 residues pruned to eliminate duplicates Z: 10 13.126 1.862 0.825 0.632 1.000 0.333 CB 1.138 10 residues pruned to eliminate duplicates Z: 8 6.647 1.838 0.227 0.684 0.857 0.571 N 1.098 8 residues pruned to eliminate duplicates Z: 13 7.103 1.752 0.300 0.471 0.750 0.583 CB 1.236 13 residues pruned to eliminate duplicates Z: 9 9.487 2.091 0.283 0.686 0.875 0.750 CB 1.205 9 residues pruned to eliminate duplicates Z: 10 11.378 1.906 0.424 0.607 1.000 0.556 CB 1.262 10 residues pruned to eliminate duplicates Z: 11 15.297 1.861 0.755 0.687 1.000 0.500 CB 1.248 11 residues pruned to eliminate duplicates Z: 7 6.100 1.511 0.248 0.725 1.000 0.667 CB 1.078 Z: 7 8.401 1.576 0.584 0.808 1.000 0.833 CB 1.050 7 residues pruned to eliminate duplicates Z: 7 7.388 1.601 0.370 0.833 1.000 1.000 CB 1.032 7 residues pruned to eliminate duplicates Z: 7 11.449 1.915 0.850 0.862 1.000 0.667 CB 0.969 7 residues pruned to eliminate duplicates Z: 8 10.698 1.832 0.545 0.758 1.000 0.714 CB 1.136 8 residues pruned to eliminate duplicates Z: 8 6.553 1.637 0.428 0.450 1.000 0.429 CB 1.115 8 residues pruned to eliminate duplicates Z: 7 4.918 1.687 0.413 0.487 0.667 0.333 CA 1.279 7 residues pruned to eliminate duplicates Z: 8 9.046 1.691 0.309 0.655 1.000 0.429 CA 1.337 8 residues pruned to eliminate duplicates Z: 11 9.975 1.704 0.699 0.711 0.800 0.500 CB 1.125 11 residues pruned to eliminate duplicates Z: 11 11.412 1.791 0.564 0.846 0.900 0.800 CB 1.064 12 residues pruned to eliminate duplicates Z: 10 8.171 1.765 0.702 0.790 0.667 0.667 N 1.054 9 residues pruned to eliminate duplicates Z: 11 7.235 1.544 0.797 0.711 0.700 0.600 CB 0.973 11 residues pruned to eliminate duplicates Z: 9 7.608 1.688 0.578 0.642 0.875 0.375 N 1.011 9 residues pruned to eliminate duplicates Z: 9 3.844 1.490 0.639 0.514 0.750 0.375 N 0.731 10 residues pruned to eliminate duplicates Z: 8 10.491 1.514 0.690 0.764 1.000 0.571 N 1.226 9 residues pruned to eliminate duplicates Z: 8 8.541 1.574 0.548 0.742 0.857 0.143 N 1.244 8 residues pruned to eliminate duplicates Z: 8 9.219 1.565 0.694 0.790 0.857 0.571 N 1.188 8 residues pruned to eliminate duplicates Z: 8 7.356 1.452 0.763 0.613 1.000 0.286 CB 0.976 7 residues pruned to eliminate duplicates Z: 8 6.154 1.519 0.567 0.630 0.714 0.286 N 1.211 8 residues pruned to eliminate duplicates Z: 17 10.527 1.743 0.521 0.445 0.938 0.438 CB 1.121 17 residues pruned to eliminate duplicates Z: 12 10.835 1.922 0.418 0.482 0.909 0.636 CB 1.343 12 residues pruned to eliminate duplicates Z: 12 11.052 1.891 0.385 0.525 0.909 0.636 CB 1.366 12 residues pruned to eliminate duplicates Z: 26 9.260 1.840 0.304 0.360 0.800 0.480 CB 1.122 26 residues pruned to eliminate duplicates Z: 13 10.314 1.873 0.522 0.476 0.833 0.583 CB 1.284 13 residues pruned to eliminate duplicates Z: 14 9.783 1.893 0.467 0.450 0.769 0.538 CB 1.336 14 residues pruned to eliminate duplicates Z: 22 11.858 1.821 0.417 0.490 0.952 0.619 CB 1.063 28 residues pruned to eliminate duplicates Z: 19 12.314 1.744 0.241 0.655 0.944 0.500 CB 1.230 19 residues pruned to eliminate duplicates Z: 10 8.163 1.797 0.243 0.355 1.000 0.667 CB 1.425 10 residues pruned to eliminate duplicates Z: 15 6.028 1.687 0.401 0.162 0.786 0.429 CB 1.311 15 residues pruned to eliminate duplicates Z: 24 12.833 1.790 0.470 0.482 0.870 0.478 CB 1.190 24 residues pruned to eliminate duplicates Z: 18 13.325 1.824 0.393 0.688 0.882 0.647 CB 1.214 18 residues pruned to eliminate duplicates Z: 12 11.077 1.833 0.442 0.582 0.909 0.545 CB 1.284 12 residues pruned to eliminate duplicates Z: 13 9.840 1.878 0.433 0.671 0.750 0.583 CB 1.202 13 residues pruned to eliminate duplicates Z: 10 14.744 1.870 0.808 0.679 0.889 0.444 CB 1.387 10 residues pruned to eliminate duplicates Z: 16 12.240 1.807 0.425 0.692 0.933 0.533 CB 1.104 16 residues pruned to eliminate duplicates Z: 10 14.288 2.020 0.587 0.874 0.889 0.778 CB 1.217 10 residues pruned to eliminate duplicates Z: 11 11.575 1.918 0.399 0.825 0.800 0.600 CB 1.287 11 residues pruned to eliminate duplicates Z: 15 11.689 1.801 0.666 0.636 0.786 0.429 CB 1.166 15 residues pruned to eliminate duplicates Z: 16 9.491 1.680 0.669 0.547 0.733 0.667 CB 1.139 16 residues pruned to eliminate duplicates Z: 12 14.386 1.866 0.419 0.807 1.000 0.636 CB 1.253 12 residues pruned to eliminate duplicates Z: 30 16.532 1.764 0.445 0.719 0.862 0.724 CB 1.145 30 residues pruned to eliminate duplicates Z: 23 18.167 1.764 0.656 0.747 0.955 0.682 CB 1.114 23 residues pruned to eliminate duplicates Z: 17 13.318 1.755 0.779 0.611 0.938 0.625 CB 1.024 17 residues pruned to eliminate duplicates Z: 21 12.344 1.760 0.596 0.561 0.900 0.500 CB 1.029 21 residues pruned to eliminate duplicates Z: 8 2.926 1.601 0.465 0.306 0.571 0.143 CB 1.025 8 residues pruned to eliminate duplicates Z: 11 12.085 2.074 0.384 0.668 0.900 0.600 CB 1.266 11 residues pruned to eliminate duplicates Z: 9 9.549 1.624 0.663 0.465 1.000 0.375 N 1.295 9 residues pruned to eliminate duplicates Z: 20 12.161 1.929 0.362 0.461 0.842 0.316 CB 1.312 21 residues pruned to eliminate duplicates Z: 7 2.844 1.417 0.890 0.120 0.667 0.167 N 1.048 7 residues pruned to eliminate duplicates Z: 8 5.938 1.880 0.374 0.183 0.857 0.286 CB 1.484 8 residues pruned to eliminate duplicates Z: 11 8.836 1.734 0.621 0.445 0.800 0.500 CB 1.316 12 residues pruned to eliminate duplicates Z: 6 2.371 1.145 0.806 0.341 1.000 1.000 N 0.610 6 residues pruned to eliminate duplicates Z: 15 8.987 1.624 0.305 0.818 0.857 0.571 CB 1.003 13 residues pruned to eliminate duplicates Z: 13 11.774 1.698 0.293 0.837 1.000 0.667 CB 1.158 16 residues pruned to eliminate duplicates Z: 12 9.925 1.735 0.302 0.862 0.818 0.727 CB 1.189 12 residues pruned to eliminate duplicates Z: 11 6.683 1.511 0.417 0.528 0.900 0.500 CB 1.066 11 residues pruned to eliminate duplicates Z: 13 6.722 1.666 0.457 0.600 0.833 0.667 CB 0.872 13 residues pruned to eliminate duplicates Z: 12 12.181 1.783 0.418 0.767 0.909 0.636 CB 1.262 12 residues pruned to eliminate duplicates Z: 16 10.739 1.655 0.549 0.560 0.867 0.533 CB 1.177 16 residues pruned to eliminate duplicates Z: 11 12.550 1.649 0.496 0.795 1.000 0.800 CB 1.243 10 residues pruned to eliminate duplicates Z: 12 11.392 1.543 0.574 0.823 1.000 0.818 CB 1.069 13 residues pruned to eliminate duplicates Z: 9 8.499 1.676 0.304 0.843 1.000 0.750 CB 1.024 9 residues pruned to eliminate duplicates Z: 12 11.980 1.657 0.569 0.796 0.909 0.727 CB 1.179 12 residues pruned to eliminate duplicates Z: 12 9.578 1.703 0.293 0.763 0.909 0.727 CB 1.142 12 residues pruned to eliminate duplicates Z: 9 8.924 1.792 0.244 0.658 0.875 0.500 CB 1.396 9 residues pruned to eliminate duplicates Z: 8 9.151 1.881 0.154 0.641 0.857 0.571 CB 1.629 8 residues pruned to eliminate duplicates Z: 8 7.123 1.860 0.267 0.648 0.714 0.571 CB 1.393 8 residues pruned to eliminate duplicates Z: 12 12.387 1.681 0.545 0.816 0.909 0.636 CB 1.202 11 residues pruned to eliminate duplicates Z: 9 11.737 1.793 0.481 0.821 0.875 0.750 CB 1.352 9 residues pruned to eliminate duplicates Z: 6 2.370 1.441 0.437 0.474 0.600 0.400 CB 0.876 Z: 7 4.853 1.577 0.342 0.680 1.000 0.667 CB 0.794 9 residues pruned to eliminate duplicates Z: 7 5.301 1.561 0.338 0.459 1.000 0.667 CB 1.080 7 residues pruned to eliminate duplicates Z: 13 5.473 1.709 0.740 0.177 0.750 0.583 CB 1.046 8 residues pruned to eliminate duplicates Z: 6 5.860 1.646 0.817 0.237 1.000 0.600 N 1.190 6 residues pruned to eliminate duplicates Z: 13 9.057 2.126 0.278 0.322 0.833 0.333 CB 1.406 18 residues pruned to eliminate duplicates Z: 7 7.273 1.782 0.466 0.417 0.833 0.333 N 1.486 5 residues pruned to eliminate duplicates Z: 6 2.026 1.295 0.259 0.415 1.000 0.800 N 0.607 6 residues pruned to eliminate duplicates Z: 9 10.175 1.790 0.859 0.464 0.875 0.625 CB 1.282 11 residues pruned to eliminate duplicates Z: 14 10.237 1.663 0.714 0.682 0.692 0.308 CB 1.218 14 residues pruned to eliminate duplicates Z: 13 12.844 1.826 0.751 0.559 0.833 0.333 CB 1.313 13 residues pruned to eliminate duplicates Z: 12 15.243 1.774 0.780 0.669 0.909 0.636 CB 1.369 12 residues pruned to eliminate duplicates Z: 9 8.183 1.748 0.458 0.577 0.875 0.250 CB 1.205 9 residues pruned to eliminate duplicates Z: 8 11.965 1.830 0.904 0.454 0.857 0.571 CB 1.588 9 residues pruned to eliminate duplicates Z: 13 14.283 1.792 0.627 0.694 0.917 0.500 CB 1.292 12 residues pruned to eliminate duplicates Z: 13 12.351 1.787 0.577 0.664 0.833 0.500 CB 1.304 13 residues pruned to eliminate duplicates Z: 7 8.743 1.772 0.878 0.584 0.833 0.500 CB 1.187 7 residues pruned to eliminate duplicates Z: 11 7.370 1.831 0.751 0.506 0.600 0.400 CB 1.205 11 residues pruned to eliminate duplicates Z: 8 7.254 1.819 0.581 0.577 0.714 0.571 CB 1.239 8 residues pruned to eliminate duplicates Z: 14 5.149 1.619 0.556 0.410 0.692 0.462 CB 0.899 14 residues pruned to eliminate duplicates Z: 15 7.918 1.735 0.197 0.548 0.929 0.643 CB 1.047 15 residues pruned to eliminate duplicates Z: 18 8.959 1.745 0.519 0.550 0.706 0.412 CB 1.106 18 residues pruned to eliminate duplicates Z: 14 10.954 1.726 0.567 0.513 0.923 0.462 CB 1.201 14 residues pruned to eliminate duplicates Z: 16 9.463 1.788 0.370 0.469 0.933 0.467 CB 1.102 16 residues pruned to eliminate duplicates Z: 7 4.503 1.641 0.104 0.435 1.000 0.333 CB 1.085 7 residues pruned to eliminate duplicates Z: 12 4.833 1.685 0.150 0.264 0.818 0.182 CB 1.203 12 residues pruned to eliminate duplicates Z: 19 8.405 1.800 0.222 0.379 0.889 0.222 CB 1.153 32 residues pruned to eliminate duplicates Z: 6 3.365 1.775 0.299 0.433 0.800 0.800 CB 0.874 6 residues pruned to eliminate duplicates Z: 13 8.436 1.971 0.378 0.504 0.750 0.417 CB 1.190 13 residues pruned to eliminate duplicates Z: 16 9.580 1.959 0.573 0.448 0.733 0.533 CB 1.154 13 residues pruned to eliminate duplicates Z: 7 4.871 1.458 0.581 0.518 0.833 0.333 N 1.017 7 residues pruned to eliminate duplicates Z: 15 13.843 1.997 0.696 0.527 0.786 0.500 CB 1.354 14 residues pruned to eliminate duplicates Z: 7 3.905 1.576 0.357 0.599 0.833 0.500 CB 0.814 7 residues pruned to eliminate duplicates Z: 16 7.833 1.931 0.287 0.428 0.933 0.333 CB 0.939 16 residues pruned to eliminate duplicates Z: 13 7.675 1.945 0.405 0.400 0.917 0.500 CB 0.983 13 residues pruned to eliminate duplicates Z: 18 7.314 1.760 0.526 0.344 0.765 0.353 CB 1.023 18 residues pruned to eliminate duplicates Z: 15 6.143 1.897 0.360 0.318 0.786 0.429 CB 0.990 15 residues pruned to eliminate duplicates Z: 15 7.554 1.947 0.459 0.346 0.929 0.429 CB 0.905 15 residues pruned to eliminate duplicates Z: 16 8.516 1.911 0.645 0.311 0.933 0.467 CB 0.924 16 residues pruned to eliminate duplicates Z: 15 7.832 1.837 0.617 0.449 0.857 0.571 CB 0.867 15 residues pruned to eliminate duplicates Z: 16 5.922 1.864 0.426 0.328 0.800 0.467 CB 0.868 16 residues pruned to eliminate duplicates Z: 7 5.810 1.948 0.763 0.413 0.833 0.500 CB 0.907 7 residues pruned to eliminate duplicates Z: 16 6.942 1.746 0.535 0.434 0.867 0.400 CB 0.826 16 residues pruned to eliminate duplicates Z: 17 8.805 1.884 0.387 0.410 0.938 0.438 CB 0.988 17 residues pruned to eliminate duplicates Z: 30 11.523 1.915 0.348 0.455 0.828 0.483 CB 1.048 30 residues pruned to eliminate duplicates Z: 26 15.121 1.937 0.560 0.527 0.960 0.640 CB 1.015 27 residues pruned to eliminate duplicates Z: 6 2.488 1.355 0.315 0.270 0.800 0.400 N 1.015 6 residues pruned to eliminate duplicates Z: 34 10.878 1.840 0.347 0.475 0.909 0.545 CB 0.862 34 residues pruned to eliminate duplicates Z: 12 8.903 1.965 0.455 0.569 0.909 0.727 CB 0.966 12 residues pruned to eliminate duplicates Z: 13 8.865 1.948 0.689 0.526 0.833 0.500 CB 0.910 13 residues pruned to eliminate duplicates Z: 27 13.309 1.982 0.576 0.470 0.846 0.500 CB 1.018 27 residues pruned to eliminate duplicates Z: 15 10.322 1.904 0.519 0.517 0.929 0.643 CB 1.011 15 residues pruned to eliminate duplicates Z: 26 12.477 1.985 0.507 0.480 0.880 0.480 CB 0.968 26 residues pruned to eliminate duplicates Z: 29 14.484 1.883 0.738 0.444 0.857 0.500 CB 1.033 28 residues pruned to eliminate duplicates Z: 6 3.516 1.758 0.186 0.455 1.000 0.400 CB 0.790 8 residues pruned to eliminate duplicates Z: 6 3.855 1.576 -0.070 0.531 1.000 0.600 CB 1.142 5 residues pruned to eliminate duplicates Z: 21 11.266 1.610 0.406 0.763 0.850 0.500 CB 1.037 21 residues pruned to eliminate duplicates Z: 18 8.744 1.699 0.464 0.487 0.765 0.353 CB 1.129 18 residues pruned to eliminate duplicates Z: 10 8.140 1.822 0.761 0.402 0.778 0.222 N 1.206 10 residues pruned to eliminate duplicates Z: 12 5.830 1.786 0.226 0.392 0.727 0.182 CB 1.239 12 residues pruned to eliminate duplicates Z: 15 11.371 1.860 0.605 0.489 0.857 0.571 CB 1.201 15 residues pruned to eliminate duplicates Z: 12 11.665 1.938 0.663 0.678 0.636 0.364 N 1.455 12 residues pruned to eliminate duplicates Z: 13 9.111 1.880 0.387 0.575 0.667 0.333 N 1.408 13 residues pruned to eliminate duplicates Z: 12 14.667 2.007 0.512 0.698 0.818 0.545 CB 1.487 12 residues pruned to eliminate duplicates Z: 11 5.720 1.795 0.600 0.267 0.600 0.300 CB 1.369 11 residues pruned to eliminate duplicates Z: 11 7.433 1.736 0.876 0.338 0.700 0.300 N 1.230 11 residues pruned to eliminate duplicates Z: 14 6.281 1.773 0.658 0.476 0.538 0.308 N 1.128 14 residues pruned to eliminate duplicates Z: 10 9.671 1.892 0.581 0.708 0.667 0.222 N 1.338 10 residues pruned to eliminate duplicates Z: 12 11.982 1.828 0.736 0.710 0.727 0.273 CB 1.294 12 residues pruned to eliminate duplicates Z: 13 8.296 1.591 0.890 0.432 0.750 0.250 CB 1.140 8 residues pruned to eliminate duplicates Z: 14 16.547 1.755 0.710 0.863 0.923 0.692 CB 1.215 27 residues pruned to eliminate duplicates Z: 17 17.892 1.809 0.748 0.828 0.938 0.438 CB 1.137 17 residues pruned to eliminate duplicates Z: 15 7.536 1.807 0.820 0.407 0.571 0.071 CB 1.181 14 residues pruned to eliminate duplicates Z: 6 5.398 1.378 0.821 0.660 0.800 0.400 O 1.037 6 residues pruned to eliminate duplicates Z: 7 4.092 1.506 0.700 0.455 0.667 0.500 N 1.025 7 residues pruned to eliminate duplicates 348 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 6 D: 6 E: 11 F: 13 G: 7 H: 7 I: 11 J: 16 K: 11 L: 11 M: 7 N: 12 O: 9 P: 40 Q: 22 R: 15 S: 14 T: 16 U: 9 V: 37 W: 31 X: 22 CC for partial structure against native data = 17.09 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.491, Connect. = 0.688 for dens.mod. cycle 1 = 0.300, Contrast = 0.562, Connect. = 0.711 for dens.mod. cycle 2 = 0.300, Contrast = 0.603, Connect. = 0.739 for dens.mod. cycle 3 = 0.300, Contrast = 0.598, Connect. = 0.745 for dens.mod. cycle 4 = 0.300, Contrast = 0.596, Connect. = 0.749 for dens.mod. cycle 5 = 0.300, Contrast = 0.596, Connect. = 0.753 for dens.mod. cycle 6 = 0.300, Contrast = 0.596, Connect. = 0.756 for dens.mod. cycle 7 = 0.300, Contrast = 0.595, Connect. = 0.758 for dens.mod. cycle 8 = 0.300, Contrast = 0.594, Connect. = 0.760 for dens.mod. cycle 9 = 0.300, Contrast = 0.594, Connect. = 0.761 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3020 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 666 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 13.587 1.823 0.324 0.797 0.950 0.800 CB 1.022 B: 13 17.318 1.969 0.538 0.799 0.917 0.583 CB 1.386 11 residues pruned to eliminate duplicates C: 19 9.151 1.901 0.363 0.332 0.833 0.333 CB 1.201 D: 10 12.173 1.942 0.231 0.756 1.000 0.889 CB 1.352 E: 16 11.788 1.931 0.648 0.530 0.800 0.600 CB 1.161 7 residues pruned to eliminate duplicates F: 13 9.983 2.033 0.494 0.388 0.750 0.583 CB 1.424 G: 16 10.527 1.828 0.459 0.463 0.867 0.600 CB 1.221 12 residues pruned to eliminate duplicates H: 12 12.054 2.156 0.401 0.421 0.909 0.455 CB 1.437 12 residues pruned to eliminate duplicates I: 8 4.516 1.959 0.241 0.307 0.857 0.571 CB 1.015 J: 8 13.552 1.907 0.559 0.623 1.000 0.429 CB 1.534 K: 8 7.785 1.627 0.489 0.687 0.857 0.714 CB 1.194 L: 11 7.264 1.701 0.572 0.717 0.900 0.600 CB 0.784 M: 12 9.415 1.577 0.488 0.804 1.000 0.727 CB 0.928 N: 8 13.681 2.111 0.523 0.831 0.857 0.714 CB 1.410 8 residues pruned to eliminate duplicates O: 10 11.228 1.855 0.671 0.533 0.889 0.556 N 1.315 7 residues pruned to eliminate duplicates P: 14 22.364 2.045 0.518 0.805 1.000 0.538 CB 1.532 14 residues pruned to eliminate duplicates Q: 14 9.311 1.677 0.243 0.823 0.846 0.769 CB 1.107 12 residues pruned to eliminate duplicates R: 14 18.235 2.018 0.431 0.841 1.000 0.923 CB 1.306 14 residues pruned to eliminate duplicates S: 9 10.078 2.024 0.308 0.725 0.750 0.625 CB 1.465 T: 7 4.012 1.730 0.070 0.803 1.000 0.833 CB 0.679 U: 6 7.539 1.780 0.307 0.788 1.000 0.800 CB 1.126 V: 9 11.978 1.992 0.169 0.804 1.000 0.875 CB 1.394 11 residues pruned to eliminate duplicates W: 9 9.373 1.985 0.612 0.545 0.750 0.625 CB 1.322 X: 16 22.486 1.853 0.627 0.853 1.000 0.667 CB 1.424 15 residues pruned to eliminate duplicates Y: 7 3.437 1.542 0.225 0.854 0.833 0.667 N 0.658 Z: 10 6.258 1.789 0.207 0.891 0.889 0.778 CB 0.781 Z: 7 8.467 1.858 0.375 0.646 0.833 0.500 CB 1.416 Z: 8 5.271 1.682 0.288 0.587 0.714 0.714 O 1.184 Z: 9 7.442 1.680 0.283 0.517 0.875 0.625 CB 1.371 Z: 8 6.698 1.622 0.372 0.453 1.000 0.286 CB 1.193 5 residues pruned to eliminate duplicates Z: 10 10.785 1.945 0.061 0.806 1.000 0.778 CB 1.334 9 residues pruned to eliminate duplicates Z: 19 14.920 1.883 0.707 0.825 0.833 0.667 CB 0.991 19 residues pruned to eliminate duplicates Z: 12 7.437 1.822 0.638 0.314 0.727 0.364 CB 1.269 Z: 10 9.996 2.016 0.299 0.700 0.778 0.667 CB 1.363 10 residues pruned to eliminate duplicates Z: 8 6.887 1.871 0.409 0.884 1.000 1.000 CB 0.713 Z: 11 6.296 1.756 0.352 0.798 0.900 0.600 CB 0.718 Z: 7 4.974 2.054 0.193 0.392 0.667 0.333 CB 1.393 9 residues pruned to eliminate duplicates Z: 10 8.783 2.110 0.544 0.763 1.000 0.889 CB 0.711 Z: 8 7.805 1.867 -0.096 0.780 1.000 1.000 CB 1.365 9 residues pruned to eliminate duplicates Z: 20 14.345 1.803 0.697 0.846 0.842 0.526 CB 0.949 21 residues pruned to eliminate duplicates Z: 6 6.867 1.764 0.192 0.820 0.800 0.600 O 1.383 Z: 8 9.682 1.858 0.195 0.787 1.000 0.857 CB 1.281 9 residues pruned to eliminate duplicates Z: 9 4.314 1.638 0.041 0.440 0.750 0.375 CB 1.268 Z: 7 5.722 1.625 0.753 0.473 0.833 0.333 CB 1.012 Z: 7 4.867 1.756 0.444 0.568 0.833 0.667 CB 0.881 Z: 6 8.341 2.006 0.231 0.780 0.800 0.800 N 1.475 Z: 14 10.829 1.738 0.104 0.850 0.923 0.769 CB 1.256 14 residues pruned to eliminate duplicates Z: 7 4.605 1.569 0.379 0.847 1.000 1.000 N 0.645 7 residues pruned to eliminate duplicates Z: 6 3.312 1.805 0.888 0.114 0.600 0.200 CB 1.180 Z: 18 16.662 1.821 0.505 0.805 0.941 0.647 CB 1.201 18 residues pruned to eliminate duplicates Z: 10 5.517 1.943 0.157 0.876 1.000 0.889 CB 0.595 10 residues pruned to eliminate duplicates Z: 14 6.306 1.622 0.199 0.486 0.846 0.462 CB 1.078 Z: 9 5.286 1.862 -0.189 0.857 1.000 0.750 CB 0.913 9 residues pruned to eliminate duplicates Z: 7 10.179 1.771 0.553 0.896 1.000 1.000 CB 1.083 Z: 7 2.649 1.756 -0.079 0.421 0.833 0.500 CB 0.871 Z: 14 3.865 1.653 0.409 0.260 0.615 0.385 CB 0.984 Z: 12 7.855 1.861 0.123 0.514 0.818 0.545 CB 1.367 Z: 7 4.620 1.531 0.359 0.476 0.667 0.333 N 1.394 7 1.450 1.741 0.037 0.566 0.667 0.500 CB 0.461 ? Z: 9 14.565 1.820 0.641 0.639 1.000 0.875 CB 1.513 9 residues pruned to eliminate duplicates Z: 17 7.110 1.690 0.389 0.265 0.750 0.250 CB 1.319 14 residues pruned to eliminate duplicates Z: 6 3.138 1.751 0.088 0.285 0.600 0.400 O 1.564 6 residues pruned to eliminate duplicates Z: 15 10.195 1.596 0.217 0.793 1.000 0.714 CB 1.085 14 residues pruned to eliminate duplicates Z: 6 5.970 1.323 0.561 0.774 1.000 0.800 CA 1.014 Z: 7 4.634 1.482 0.709 0.463 0.667 0.333 N 1.164 Z: 7 3.536 1.622 0.960 0.363 0.667 0.333 CB 0.789 7 residues pruned to eliminate duplicates Z: 9 8.698 1.825 0.606 0.721 1.000 0.875 CB 0.859 Z: 10 12.660 2.066 0.111 0.759 1.000 0.889 CB 1.461 10 residues pruned to eliminate duplicates Z: 9 6.771 1.610 0.546 0.550 0.875 0.625 CB 1.047 7 residues pruned to eliminate duplicates Z: 8 8.392 1.762 0.499 0.529 0.857 0.714 O 1.362 Z: 9 8.089 2.074 0.135 0.808 0.875 0.875 CB 1.062 9 residues pruned to eliminate duplicates Z: 6 2.159 1.576 0.402 0.467 0.600 0.600 CB 0.753 Z: 25 22.559 1.984 0.541 0.683 0.958 0.667 CB 1.329 31 residues pruned to eliminate duplicates Z: 6 6.259 1.637 0.554 0.810 0.800 0.800 CB 1.051 Z: 14 9.775 1.677 0.310 0.850 0.923 0.692 CB 0.990 14 residues pruned to eliminate duplicates Z: 8 9.060 2.068 0.246 0.728 0.857 0.857 CB 1.262 8 residues pruned to eliminate duplicates Z: 6 4.426 1.683 0.608 0.306 0.800 0.400 N 1.135 6 residues pruned to eliminate duplicates Z: 9 8.764 1.976 0.281 0.667 0.875 0.625 CB 1.199 9 residues pruned to eliminate duplicates Z: 7 7.443 1.604 0.676 0.738 0.833 0.500 CB 1.096 Z: 6 2.831 1.560 -0.014 0.405 0.800 0.800 O 1.137 Z: 11 5.201 1.938 0.326 0.530 0.900 0.600 CB 0.690 11 residues pruned to eliminate duplicates Z: 9 9.110 1.865 0.477 0.616 0.875 0.875 CB 1.197 9 residues pruned to eliminate duplicates Z: 12 10.107 1.604 0.739 0.765 0.909 0.545 CB 0.950 12 residues pruned to eliminate duplicates Z: 7 5.345 1.641 0.683 0.334 0.667 0.500 CB 1.422 8 1.953 1.483 0.484 0.249 0.429 0.429 O 1.045 ? Z: 15 14.999 1.880 0.544 0.522 0.929 0.500 CB 1.456 14 residues pruned to eliminate duplicates Z: 11 6.351 1.763 0.094 0.360 0.900 0.400 CB 1.345 11 residues pruned to eliminate duplicates Z: 9 3.115 1.370 0.207 0.281 1.000 0.750 N 0.852 8 1.496 1.906 0.266 0.453 0.714 0.571 CB 0.344 ? Z: 8 12.987 1.985 0.329 0.735 1.000 0.714 CB 1.507 8 residues pruned to eliminate duplicates Z: 6 5.728 1.374 0.423 0.810 1.000 0.800 C 1.000 Z: 10 9.718 1.650 0.595 0.658 0.889 0.556 CB 1.196 7 residues pruned to eliminate duplicates Z: 13 11.088 1.946 0.389 0.581 1.000 0.667 CB 1.096 14 residues pruned to eliminate duplicates Z: 7 4.775 1.651 -0.085 0.667 1.000 0.500 CB 1.106 7 residues pruned to eliminate duplicates Z: 14 6.645 1.668 0.642 0.409 0.846 0.538 CB 0.874 8 residues pruned to eliminate duplicates Z: 10 5.903 1.834 0.373 0.450 0.889 0.778 CB 0.925 Z: 8 9.266 1.942 0.540 0.651 1.000 0.714 CB 1.018 10 residues pruned to eliminate duplicates Z: 12 5.743 1.664 0.272 0.471 0.727 0.364 N 1.159 12 residues pruned to eliminate duplicates Z: 10 3.629 1.474 0.423 0.191 0.667 0.333 O 1.252 Z: 11 5.791 1.843 0.396 0.641 0.700 0.600 CB 0.891 9 residues pruned to eliminate duplicates Z: 8 5.493 1.455 0.668 0.516 0.714 0.714 CB 1.178 Z: 6 3.015 1.498 0.305 0.503 0.600 0.400 N 1.147 Z: 9 6.065 1.661 0.503 0.494 0.750 0.500 CB 1.152 9 residues pruned to eliminate duplicates Z: 17 9.528 1.597 0.543 0.364 0.875 0.438 N 1.278 Z: 7 6.049 1.478 0.530 0.804 1.000 0.667 N 0.837 Z: 6 4.587 1.446 0.247 0.807 0.800 0.600 N 1.088 6 residues pruned to eliminate duplicates Z: 7 2.591 1.205 0.361 0.249 0.833 0.333 CB 1.033 Z: 8 6.255 1.782 0.388 0.807 1.000 1.000 CB 0.731 8 residues pruned to eliminate duplicates Z: 7 3.027 1.847 0.393 0.461 0.833 0.667 CB 0.600 9 residues pruned to eliminate duplicates Z: 21 16.354 1.820 0.518 0.846 0.900 0.700 CB 1.093 14 residues pruned to eliminate duplicates Z: 8 3.454 1.264 0.415 0.590 0.714 0.286 CB 0.937 Z: 6 6.080 1.906 0.269 0.660 0.800 0.600 O 1.212 Z: 8 4.298 1.491 0.461 0.458 0.714 0.571 CB 1.090 Z: 7 6.338 1.694 0.300 0.654 0.833 0.500 CB 1.222 Z: 6 4.144 1.634 0.388 0.562 0.800 0.800 CB 0.961 Z: 8 2.682 1.386 0.447 0.354 0.571 0.571 O 1.035 6 1.150 1.352 0.264 0.219 0.400 0.200 CB 1.046 ? Z: 6 2.785 1.603 0.315 0.291 0.600 0.400 N 1.246 Z: 11 13.981 2.021 0.192 0.799 1.000 0.700 CB 1.413 11 residues pruned to eliminate duplicates Z: 22 9.865 1.803 0.388 0.375 0.810 0.571 N 1.214 22 residues pruned to eliminate duplicates Z: 10 3.100 1.423 0.439 0.266 0.667 0.333 O 0.988 Z: 8 2.164 1.434 0.530 0.341 0.714 0.429 CB 0.621 Z: 6 5.350 1.608 0.733 0.300 0.800 0.600 C 1.342 Z: 8 3.058 1.362 0.348 0.343 0.714 0.429 N 1.046 8 residues pruned to eliminate duplicates Z: 8 5.670 2.047 0.030 0.696 0.714 0.714 CB 1.190 8 residues pruned to eliminate duplicates Z: 7 2.948 1.361 0.546 0.242 1.000 0.500 CB 0.771 Z: 6 4.231 1.422 0.656 0.846 1.000 1.000 CB 0.597 6 residues pruned to eliminate duplicates Z: 9 7.669 1.949 0.533 0.379 0.875 0.500 N 1.181 Z: 10 4.065 1.575 0.380 0.364 0.667 0.333 CB 1.083 Z: 11 5.048 1.868 0.432 0.368 0.800 0.600 CB 0.859 8 residues pruned to eliminate duplicates Z: 9 4.544 1.433 0.330 0.463 0.750 0.375 O 1.166 Z: 8 2.841 1.318 0.420 0.240 0.714 0.286 C 1.086 6 1.756 1.174 0.216 0.297 0.800 0.600 N 0.863 ? Z: 8 5.669 1.717 0.273 0.716 0.714 0.571 CB 1.129 8 residues pruned to eliminate duplicates Z: 7 2.949 1.818 0.147 0.315 0.833 0.333 CB 0.850 Z: 7 2.768 1.592 0.384 0.347 0.667 0.167 CB 0.908 Z: 12 6.348 1.627 0.055 0.644 0.909 0.364 CB 1.072 Z: 17 7.281 1.848 0.373 0.352 0.750 0.375 CB 1.123 17 residues pruned to eliminate duplicates Z: 6 9.074 1.812 0.489 0.788 1.000 0.800 CB 1.167 8 residues pruned to eliminate duplicates Z: 6 2.736 1.745 0.379 0.599 1.000 0.800 CB 0.463 Z: 9 3.651 1.745 0.316 0.454 0.750 0.625 CB 0.786 Z: 8 4.782 1.302 0.586 0.589 0.857 0.571 N 0.937 Z: 8 2.436 1.831 -0.028 0.404 0.571 0.429 CB 1.001 7 residues pruned to eliminate duplicates Z: 7 6.245 1.726 0.650 0.289 0.833 0.667 O 1.362 7 residues pruned to eliminate duplicates Z: 11 17.253 1.825 0.624 0.777 1.000 0.700 CB 1.442 8 residues pruned to eliminate duplicates Z: 14 7.967 1.811 0.532 0.440 0.846 0.615 CB 1.002 14 residues pruned to eliminate duplicates 8 1.946 1.448 0.371 0.215 0.714 0.429 CB 0.726 ? Z: 7 4.142 1.262 0.211 0.505 1.000 0.833 O 1.101 Z: 7 2.431 1.786 0.358 0.157 0.500 0.000 CB 1.246 Z: 12 6.934 2.035 0.144 0.453 0.727 0.273 CB 1.296 12 residues pruned to eliminate duplicates Z: 7 4.120 1.481 0.224 0.671 0.833 0.667 CB 0.951 Z: 9 9.805 1.770 0.466 0.497 0.875 0.625 CB 1.531 8 residues pruned to eliminate duplicates Z: 15 10.689 1.883 0.498 0.506 0.857 0.571 CB 1.174 15 residues pruned to eliminate duplicates Z: 25 16.488 1.884 0.594 0.552 0.958 0.708 CB 1.112 25 residues pruned to eliminate duplicates Z: 8 3.993 1.329 0.314 0.543 1.000 0.857 CB 0.828 Z: 8 3.612 1.576 0.355 0.418 0.571 0.286 CB 1.219 7 residues pruned to eliminate duplicates Z: 8 6.548 1.915 0.050 0.614 1.000 0.571 N 1.105 8 residues pruned to eliminate duplicates Z: 6 2.392 1.576 0.902 0.670 1.000 0.800 CB 0.305 6 residues pruned to eliminate duplicates Z: 8 3.113 1.212 0.906 0.296 0.857 0.286 CB 0.746 Z: 10 10.084 1.820 0.217 0.643 1.000 0.556 CB 1.328 10 residues pruned to eliminate duplicates Z: 9 3.213 1.498 0.265 0.308 0.875 0.375 CB 0.848 Z: 6 4.720 1.392 0.981 0.494 0.800 0.400 CB 0.963 Z: 6 2.937 1.617 0.171 0.440 0.800 0.600 CB 0.923 Z: 7 6.303 1.578 0.536 0.725 0.833 0.500 CB 1.041 Z: 8 3.310 1.758 0.363 0.342 0.714 0.429 CB 0.868 Z: 6 2.250 1.287 0.339 0.476 0.800 0.800 N 0.748 6 residues pruned to eliminate duplicates Z: 7 8.365 1.983 0.067 0.782 1.000 0.667 CB 1.259 7 residues pruned to eliminate duplicates Z: 7 5.130 1.818 0.125 0.596 0.833 0.333 CB 1.121 7 residues pruned to eliminate duplicates Z: 9 6.159 1.817 0.109 0.592 1.000 0.625 CB 0.990 9 residues pruned to eliminate duplicates Z: 6 6.243 1.562 0.170 0.756 1.000 0.600 O 1.217 Z: 7 5.334 1.837 0.117 0.433 0.833 0.500 CB 1.365 7 residues pruned to eliminate duplicates Z: 9 8.646 1.906 0.018 0.801 1.000 0.875 CB 1.211 Z: 7 3.287 1.361 0.694 0.794 0.833 0.500 CB 0.540 Z: 7 4.459 1.492 0.664 0.343 0.833 0.667 N 1.043 Z: 12 6.605 1.522 0.241 0.624 0.909 0.727 CB 1.031 6 residues pruned to eliminate duplicates Z: 10 2.604 1.574 0.186 0.253 0.778 0.333 CB 0.794 Z: 9 4.538 1.621 0.255 0.596 0.750 0.375 CB 0.959 7 1.466 1.225 0.001 0.397 0.833 0.500 CB 0.653 ? Z: 7 2.313 1.605 0.180 0.383 0.667 0.333 CB 0.847 7 residues pruned to eliminate duplicates Z: 14 7.951 1.810 0.456 0.375 0.846 0.462 CB 1.130 14 residues pruned to eliminate duplicates Z: 7 4.760 1.392 0.791 0.335 1.000 0.500 CB 0.933 Z: 9 9.578 1.761 0.222 0.712 1.000 0.750 CB 1.299 5 residues pruned to eliminate duplicates 7 1.833 1.302 0.217 0.373 0.833 0.500 N 0.648 ? Z: 7 3.842 1.283 0.498 0.413 0.833 0.500 CB 1.073 Z: 6 2.185 1.679 0.320 0.384 0.800 0.400 CB 0.624 Using tripeptides from previous cycle as seeds Z: 6 6.614 1.444 0.689 0.638 1.000 0.600 CB 1.066 Z: 6 6.075 1.447 0.577 0.557 1.000 0.400 O 1.126 6 residues pruned to eliminate duplicates Z: 6 5.989 1.672 0.720 0.631 0.800 0.400 CB 1.029 6 residues pruned to eliminate duplicates Z: 6 3.899 1.437 0.587 0.334 0.800 0.600 N 1.146 6 residues pruned to eliminate duplicates Z: 8 6.779 1.646 0.715 0.479 0.857 0.429 CB 1.081 8 residues pruned to eliminate duplicates Z: 8 6.286 1.740 0.342 0.568 0.714 0.571 CB 1.333 11 residues pruned to eliminate duplicates Z: 7 5.090 1.378 0.418 0.585 0.833 0.833 CB 1.176 Z: 23 8.144 1.614 0.464 0.317 0.818 0.318 CB 1.099 26 residues pruned to eliminate duplicates Z: 6 3.421 1.474 0.501 0.470 0.800 0.400 CB 0.891 4 residues pruned to eliminate duplicates Z: 6 2.388 1.319 0.080 0.208 1.000 0.400 O 1.058 Z: 7 7.717 1.761 0.696 0.488 0.833 0.500 CB 1.280 Z: 6 5.862 1.794 0.548 0.408 0.800 0.200 CA 1.300 6 residues pruned to eliminate duplicates Z: 8 7.145 1.730 0.774 0.442 0.714 0.571 CB 1.308 8 residues pruned to eliminate duplicates Z: 6 9.829 1.822 0.591 0.832 0.800 0.400 N 1.423 6 residues pruned to eliminate duplicates Z: 7 4.461 1.776 0.430 0.756 0.833 0.500 CB 0.685 14 residues pruned to eliminate duplicates Z: 9 9.472 1.692 0.429 0.758 1.000 0.625 CB 1.100 7 residues pruned to eliminate duplicates Z: 7 11.487 1.860 0.354 0.819 1.000 0.833 CB 1.412 7 residues pruned to eliminate duplicates Z: 9 13.418 1.894 0.556 0.681 0.875 0.500 CB 1.559 9 residues pruned to eliminate duplicates Z: 8 14.268 1.966 0.725 0.781 0.857 0.714 CB 1.449 8 residues pruned to eliminate duplicates Z: 10 13.240 1.734 0.562 0.750 0.889 0.556 N 1.466 10 residues pruned to eliminate duplicates Z: 7 13.836 2.048 0.495 0.737 1.000 0.833 N 1.491 7 residues pruned to eliminate duplicates Z: 10 14.551 1.866 0.716 0.622 1.000 0.667 CB 1.350 10 residues pruned to eliminate duplicates Z: 10 9.144 1.850 0.420 0.621 0.889 0.556 CB 1.164 10 residues pruned to eliminate duplicates Z: 14 12.481 1.787 0.547 0.574 0.846 0.385 N 1.379 14 residues pruned to eliminate duplicates Z: 15 12.265 1.714 0.625 0.678 0.857 0.500 CB 1.165 12 residues pruned to eliminate duplicates Z: 12 20.726 1.810 0.930 0.708 1.000 0.455 CB 1.481 12 residues pruned to eliminate duplicates Z: 12 10.546 1.761 0.639 0.650 0.818 0.636 CB 1.171 12 residues pruned to eliminate duplicates Z: 13 7.352 1.697 0.713 0.519 0.667 0.417 CB 1.075 13 residues pruned to eliminate duplicates 6 1.705 1.229 0.256 0.305 1.000 0.600 O 0.614 ? Z: 6 6.377 1.672 0.751 0.308 0.800 0.200 CA 1.507 8 residues pruned to eliminate duplicates Z: 6 2.377 1.361 0.301 0.407 0.800 0.600 O 0.827 6 residues pruned to eliminate duplicates Z: 6 4.970 1.706 0.452 0.419 0.800 0.600 N 1.220 6 residues pruned to eliminate duplicates Z: 8 9.261 1.682 0.358 0.885 1.000 1.000 N 1.107 5 residues pruned to eliminate duplicates Z: 9 11.495 1.944 0.362 0.664 1.000 0.500 CB 1.319 9 residues pruned to eliminate duplicates Z: 9 9.271 1.967 0.115 0.785 0.875 0.625 CB 1.330 9 residues pruned to eliminate duplicates Z: 11 9.190 1.945 0.119 0.692 0.900 0.600 CB 1.245 10 residues pruned to eliminate duplicates Z: 10 10.168 2.072 0.252 0.657 0.889 0.556 CB 1.271 10 residues pruned to eliminate duplicates Z: 11 8.318 1.981 0.075 0.634 1.000 0.700 CB 1.089 11 residues pruned to eliminate duplicates Z: 11 10.389 1.980 0.313 0.657 0.900 0.500 CB 1.213 11 residues pruned to eliminate duplicates Z: 12 11.462 1.930 0.303 0.671 1.000 0.636 CB 1.173 12 residues pruned to eliminate duplicates Z: 11 12.222 1.978 0.351 0.658 1.000 0.800 CB 1.249 11 residues pruned to eliminate duplicates Z: 11 14.300 1.962 0.348 0.789 1.000 0.900 CB 1.326 11 residues pruned to eliminate duplicates Z: 7 9.255 1.477 0.799 0.811 1.000 0.833 CB 1.084 Z: 7 6.204 1.525 0.474 0.781 1.000 0.667 CB 0.880 6 residues pruned to eliminate duplicates Z: 8 9.501 1.514 0.642 0.807 1.000 0.714 CB 1.106 8 residues pruned to eliminate duplicates Z: 8 6.089 1.510 0.302 0.790 1.000 1.000 CB 0.907 8 residues pruned to eliminate duplicates Z: 7 9.146 1.702 0.690 0.688 0.833 0.667 CB 1.311 7 residues pruned to eliminate duplicates Z: 7 9.073 1.804 0.498 0.784 1.000 0.667 CB 1.068 6 residues pruned to eliminate duplicates Z: 11 10.047 1.668 0.450 0.835 0.900 0.500 CB 1.093 11 residues pruned to eliminate duplicates Z: 10 9.430 1.750 0.611 0.872 1.000 0.778 CB 0.812 10 residues pruned to eliminate duplicates Z: 12 10.091 1.667 0.469 0.785 0.909 0.545 CB 1.063 11 residues pruned to eliminate duplicates Z: 12 11.052 1.682 0.654 0.811 0.909 0.545 CB 1.005 12 residues pruned to eliminate duplicates Z: 9 5.749 1.623 0.898 0.769 0.500 0.375 CB 1.040 9 residues pruned to eliminate duplicates Z: 7 6.248 1.555 0.958 0.758 0.667 0.667 CB 0.999 7 residues pruned to eliminate duplicates Z: 9 11.430 1.555 0.524 0.779 1.000 0.375 O 1.334 7 residues pruned to eliminate duplicates Z: 8 9.408 1.601 0.681 0.780 0.857 0.714 N 1.204 8 residues pruned to eliminate duplicates Z: 7 6.352 1.596 0.351 0.628 1.000 0.500 CB 1.066 7 residues pruned to eliminate duplicates Z: 9 5.701 1.552 0.486 0.521 0.750 0.250 CB 1.141 9 residues pruned to eliminate duplicates Z: 6 4.834 1.551 0.561 0.588 1.000 0.200 N 0.821 6 residues pruned to eliminate duplicates Z: 7 6.443 1.554 0.421 0.651 1.000 0.167 N 1.035 7 residues pruned to eliminate duplicates Z: 6 3.316 1.348 0.201 0.529 1.000 0.600 O 0.890 14 residues pruned to eliminate duplicates Z: 9 9.082 1.798 0.594 0.566 1.000 0.750 CB 1.051 8 residues pruned to eliminate duplicates Z: 6 3.639 1.455 0.437 0.284 1.000 0.600 N 0.994 6 residues pruned to eliminate duplicates Z: 12 11.437 1.987 0.552 0.669 0.909 0.818 CB 1.052 12 residues pruned to eliminate duplicates Z: 8 8.145 1.893 0.454 0.452 0.857 0.429 CB 1.370 8 residues pruned to eliminate duplicates Z: 23 13.047 1.937 0.481 0.477 0.864 0.545 CB 1.149 23 residues pruned to eliminate duplicates Z: 12 21.791 2.063 0.663 0.853 1.000 0.727 CB 1.416 12 residues pruned to eliminate duplicates Z: 25 17.307 1.964 0.581 0.658 0.833 0.750 CB 1.179 25 residues pruned to eliminate duplicates Z: 23 20.328 2.024 0.487 0.785 1.000 0.773 CB 1.121 23 residues pruned to eliminate duplicates Z: 9 12.388 2.201 0.175 0.835 1.000 0.750 CB 1.269 9 residues pruned to eliminate duplicates Z: 14 14.010 1.998 0.344 0.722 0.923 0.692 CB 1.283 14 residues pruned to eliminate duplicates Z: 12 9.362 1.943 0.582 0.671 0.636 0.545 CB 1.233 12 residues pruned to eliminate duplicates Z: 22 20.255 1.993 0.513 0.691 1.000 0.714 CB 1.230 22 residues pruned to eliminate duplicates Z: 26 19.533 1.930 0.671 0.714 0.920 0.720 CB 1.085 26 residues pruned to eliminate duplicates Z: 11 17.722 2.031 0.819 0.794 0.800 0.700 CB 1.465 11 residues pruned to eliminate duplicates Z: 33 19.284 1.917 0.789 0.569 0.781 0.562 CB 1.191 33 residues pruned to eliminate duplicates Z: 25 15.438 1.934 0.695 0.608 0.875 0.542 CB 0.992 25 residues pruned to eliminate duplicates Z: 24 18.132 1.833 0.581 0.690 0.957 0.826 CB 1.146 24 residues pruned to eliminate duplicates Z: 28 19.144 1.909 0.629 0.744 0.889 0.667 CB 1.071 28 residues pruned to eliminate duplicates Z: 17 11.527 1.737 0.643 0.649 0.812 0.500 CB 1.081 17 residues pruned to eliminate duplicates Z: 15 13.221 1.801 0.807 0.594 0.929 0.643 CB 1.069 15 residues pruned to eliminate duplicates Z: 7 6.297 1.703 0.499 0.557 0.833 0.833 CB 1.143 7 residues pruned to eliminate duplicates Z: 6 5.727 1.674 0.213 0.514 1.000 0.600 CB 1.243 6 residues pruned to eliminate duplicates Z: 17 9.866 1.813 0.824 0.519 0.812 0.625 CB 0.901 17 residues pruned to eliminate duplicates Z: 7 4.885 1.655 0.450 0.731 0.833 0.667 CB 0.810 7 residues pruned to eliminate duplicates Z: 11 9.031 1.933 0.055 0.728 0.900 0.600 CB 1.267 9 residues pruned to eliminate duplicates Z: 6 4.006 1.714 0.106 0.310 1.000 0.400 N 1.166 6 residues pruned to eliminate duplicates Z: 8 12.003 2.134 0.227 0.793 1.000 0.857 CB 1.339 8 residues pruned to eliminate duplicates Z: 9 6.171 2.091 0.269 0.475 0.750 0.625 CB 1.125 9 residues pruned to eliminate duplicates Z: 14 13.733 2.137 0.421 0.419 0.923 0.538 CB 1.479 14 residues pruned to eliminate duplicates Z: 13 14.981 2.190 0.479 0.529 0.917 0.583 CB 1.416 13 residues pruned to eliminate duplicates Z: 18 12.760 1.939 0.380 0.453 0.824 0.294 CB 1.473 17 residues pruned to eliminate duplicates Z: 7 8.488 1.816 0.502 0.345 1.000 0.333 CB 1.503 7 residues pruned to eliminate duplicates Z: 19 16.271 1.913 0.441 0.544 0.889 0.556 CB 1.499 20 residues pruned to eliminate duplicates Z: 8 3.452 1.385 0.802 0.286 0.571 0.143 O 1.163 8 residues pruned to eliminate duplicates Z: 8 5.339 1.674 0.454 0.375 0.714 0.714 N 1.326 8 residues pruned to eliminate duplicates Z: 10 7.764 1.808 0.446 0.515 0.889 0.556 N 1.097 10 residues pruned to eliminate duplicates Z: 12 7.430 1.758 0.493 0.435 0.818 0.727 CB 1.116 12 residues pruned to eliminate duplicates Z: 11 6.370 1.689 0.655 0.385 0.800 0.700 N 1.017 11 residues pruned to eliminate duplicates Z: 8 6.614 1.602 0.222 0.680 1.000 0.286 N 1.083 8 residues pruned to eliminate duplicates Z: 8 4.997 1.651 0.265 0.615 0.714 0.286 CB 1.135 8 residues pruned to eliminate duplicates Z: 7 4.103 1.379 0.815 0.362 0.833 0.333 CB 0.931 7 residues pruned to eliminate duplicates Z: 7 4.833 1.465 0.584 0.377 0.833 0.500 CB 1.162 7 residues pruned to eliminate duplicates Z: 14 9.472 1.661 0.430 0.622 0.923 0.615 CB 1.068 14 residues pruned to eliminate duplicates Z: 11 11.115 1.670 0.409 0.842 0.900 0.800 CB 1.236 11 residues pruned to eliminate duplicates Z: 10 8.153 1.631 0.415 0.844 0.889 0.889 CB 0.985 10 residues pruned to eliminate duplicates Z: 10 7.242 1.637 0.061 0.845 0.889 0.667 CB 1.162 10 residues pruned to eliminate duplicates Z: 11 6.277 1.730 0.505 0.667 0.800 0.600 CB 0.817 11 residues pruned to eliminate duplicates Z: 10 7.481 1.659 0.236 0.730 1.000 0.667 CB 0.989 10 residues pruned to eliminate duplicates Z: 13 9.290 1.761 0.367 0.695 0.750 0.583 CB 1.243 13 residues pruned to eliminate duplicates Z: 9 9.180 1.690 0.265 0.517 1.000 0.625 CA 1.493 8 residues pruned to eliminate duplicates Z: 9 10.725 1.650 0.398 0.753 0.875 0.625 CB 1.500 9 residues pruned to eliminate duplicates Z: 7 6.294 1.941 0.143 0.598 0.667 0.500 N 1.582 7 residues pruned to eliminate duplicates Z: 9 9.091 1.823 0.282 0.614 0.875 0.875 CB 1.411 11 residues pruned to eliminate duplicates Z: 13 8.331 1.607 0.281 0.704 0.917 0.750 CB 1.058 9 residues pruned to eliminate duplicates Z: 12 11.488 1.586 0.316 0.869 1.000 0.818 CB 1.212 13 residues pruned to eliminate duplicates Z: 13 10.889 1.641 0.265 0.790 1.000 0.500 CB 1.174 12 residues pruned to eliminate duplicates Z: 6 4.779 1.562 -0.013 0.849 1.000 0.400 N 1.028 6 residues pruned to eliminate duplicates Z: 11 3.970 1.591 0.427 0.258 0.600 0.300 N 1.215 6 1.676 1.759 0.645 0.187 0.400 0.200 CB 0.943 ? Z: 6 4.379 1.743 0.540 0.477 1.000 1.000 CB 0.747 6 residues pruned to eliminate duplicates Z: 6 2.254 1.933 0.413 0.136 0.600 0.200 CB 0.968 4 residues pruned to eliminate duplicates Z: 6 4.562 1.551 0.691 0.278 1.000 0.600 N 1.001 Z: 7 3.921 1.788 0.417 0.555 1.000 0.500 CB 0.599 5 residues pruned to eliminate duplicates Z: 13 12.052 1.672 0.456 0.677 0.917 0.500 CB 1.325 17 residues pruned to eliminate duplicates Z: 8 12.892 1.878 0.445 0.667 1.000 0.714 CB 1.539 8 residues pruned to eliminate duplicates Z: 10 7.920 1.713 0.506 0.677 0.778 0.333 CB 1.118 10 residues pruned to eliminate duplicates Z: 12 9.869 1.676 0.520 0.584 0.818 0.455 CB 1.317 11 residues pruned to eliminate duplicates Z: 14 11.338 1.574 0.553 0.656 0.846 0.462 CB 1.314 16 residues pruned to eliminate duplicates Z: 14 13.139 1.646 0.547 0.742 0.923 0.769 CB 1.248 14 residues pruned to eliminate duplicates Z: 11 10.514 1.772 0.728 0.626 0.800 0.500 CB 1.205 11 residues pruned to eliminate duplicates Z: 11 13.102 1.790 0.615 0.709 0.900 0.700 CB 1.316 11 residues pruned to eliminate duplicates Z: 14 7.109 1.617 0.212 0.534 0.923 0.538 CB 1.053 17 residues pruned to eliminate duplicates Z: 13 9.304 1.690 0.465 0.656 0.917 0.500 CB 1.024 12 residues pruned to eliminate duplicates Z: 6 3.520 1.591 0.618 0.639 0.800 0.600 CB 0.671 6 residues pruned to eliminate duplicates Z: 19 10.580 1.967 0.406 0.314 0.833 0.333 CB 1.330 19 residues pruned to eliminate duplicates Z: 16 9.645 1.728 0.416 0.548 0.867 0.467 CB 1.120 16 residues pruned to eliminate duplicates Z: 20 8.428 1.755 0.393 0.505 0.684 0.421 CB 1.149 20 residues pruned to eliminate duplicates Z: 11 3.153 1.773 0.030 0.310 0.700 0.200 CB 0.962 11 residues pruned to eliminate duplicates Z: 7 4.806 1.753 0.092 0.283 1.000 0.333 CB 1.308 7 residues pruned to eliminate duplicates Z: 21 10.264 1.754 0.346 0.502 0.800 0.350 CB 1.213 21 residues pruned to eliminate duplicates Z: 7 5.388 1.871 0.224 0.313 1.000 0.500 CB 1.182 7 residues pruned to eliminate duplicates Z: 21 11.815 1.849 0.375 0.439 0.900 0.500 CB 1.229 22 residues pruned to eliminate duplicates Z: 6 8.339 1.914 0.445 0.427 1.000 0.200 O 1.454 6 residues pruned to eliminate duplicates Z: 16 11.364 2.015 0.466 0.423 0.867 0.200 CB 1.242 16 residues pruned to eliminate duplicates Z: 10 10.988 2.136 0.500 0.411 0.889 0.333 CB 1.412 10 residues pruned to eliminate duplicates Z: 10 10.865 2.064 0.605 0.341 0.889 0.444 CB 1.462 8 residues pruned to eliminate duplicates Z: 6 6.794 1.808 0.423 0.579 0.800 0.800 O 1.368 5 residues pruned to eliminate duplicates Z: 8 7.354 1.606 0.769 0.452 1.000 0.286 O 1.028 7 residues pruned to eliminate duplicates Z: 7 6.017 1.433 0.826 0.411 0.833 0.667 N 1.237 7 residues pruned to eliminate duplicates Z: 16 7.705 1.894 0.471 0.443 0.800 0.400 CB 0.947 19 residues pruned to eliminate duplicates Z: 6 3.253 1.475 0.162 0.596 0.800 0.200 CB 0.968 6 residues pruned to eliminate duplicates Z: 16 10.147 1.861 0.656 0.408 0.933 0.467 CB 1.003 16 residues pruned to eliminate duplicates Z: 17 9.533 1.837 0.473 0.369 0.875 0.438 CB 1.159 16 residues pruned to eliminate duplicates Z: 7 4.026 1.297 0.538 0.519 1.000 0.667 N 0.808 7 residues pruned to eliminate duplicates Z: 15 5.617 1.887 0.377 0.357 0.714 0.357 CB 0.945 15 residues pruned to eliminate duplicates Z: 29 10.312 1.877 0.429 0.423 0.893 0.571 CB 0.881 30 residues pruned to eliminate duplicates Z: 6 6.187 1.503 1.054 0.404 1.000 0.600 N 0.991 6 residues pruned to eliminate duplicates Z: 9 11.225 2.105 1.056 0.684 0.875 0.750 CB 0.885 9 residues pruned to eliminate duplicates Z: 12 7.039 1.950 0.737 0.616 0.818 0.636 CB 0.687 12 residues pruned to eliminate duplicates Z: 10 6.973 1.979 0.613 0.671 1.000 0.778 CB 0.622 10 residues pruned to eliminate duplicates Z: 9 3.721 1.956 0.360 0.378 0.875 0.500 CB 0.644 9 residues pruned to eliminate duplicates Z: 9 3.697 1.927 0.047 0.410 1.000 0.625 CB 0.712 9 residues pruned to eliminate duplicates Z: 11 4.448 1.774 0.139 0.444 0.900 0.700 CB 0.819 10 residues pruned to eliminate duplicates Z: 14 15.586 1.829 0.700 0.767 0.923 0.692 CB 1.189 17 residues pruned to eliminate duplicates Z: 12 14.092 1.663 0.448 0.816 1.000 0.636 CB 1.341 12 residues pruned to eliminate duplicates Z: 10 4.389 1.666 0.420 0.395 0.556 0.333 N 1.243 10 residues pruned to eliminate duplicates Z: 8 5.054 1.970 0.208 0.470 0.714 0.429 CB 1.159 8 residues pruned to eliminate duplicates Z: 9 12.148 2.066 0.357 0.658 0.875 0.500 CB 1.512 9 residues pruned to eliminate duplicates Z: 13 10.713 1.949 0.472 0.674 0.667 0.500 CB 1.377 13 residues pruned to eliminate duplicates Z: 12 9.168 1.953 0.467 0.631 0.636 0.364 N 1.341 12 residues pruned to eliminate duplicates Z: 13 10.092 1.946 0.488 0.565 0.833 0.417 CB 1.133 13 residues pruned to eliminate duplicates Z: 8 8.886 1.975 0.726 0.347 0.714 0.571 CB 1.629 8 residues pruned to eliminate duplicates Z: 13 17.009 1.876 0.673 0.715 0.917 0.667 CB 1.405 13 residues pruned to eliminate duplicates Z: 15 8.173 1.879 0.409 0.525 0.571 0.357 N 1.409 15 residues pruned to eliminate duplicates Z: 13 9.247 1.886 0.739 0.602 0.583 0.417 N 1.266 13 residues pruned to eliminate duplicates Z: 16 18.763 1.852 0.831 0.678 0.800 0.400 N 1.516 15 residues pruned to eliminate duplicates Z: 19 15.185 1.801 0.780 0.792 0.889 0.389 CB 0.972 19 residues pruned to eliminate duplicates Z: 10 8.242 1.750 0.685 0.528 0.667 0.222 N 1.359 10 residues pruned to eliminate duplicates Z: 17 13.898 1.774 0.783 0.719 0.750 0.438 N 1.201 17 residues pruned to eliminate duplicates Z: 13 8.501 1.771 0.565 0.542 0.667 0.250 N 1.274 13 residues pruned to eliminate duplicates Z: 15 16.441 1.809 0.760 0.725 0.857 0.429 CB 1.314 15 residues pruned to eliminate duplicates Z: 16 21.451 1.860 0.583 0.834 1.000 0.467 CB 1.410 16 residues pruned to eliminate duplicates 339 residues left after pruning, divided into chains as follows: A: 12 B: 6 C: 9 D: 6 E: 7 F: 14 G: 7 H: 9 I: 14 J: 8 K: 12 L: 8 M: 12 N: 9 O: 40 P: 22 Q: 15 R: 14 S: 18 T: 8 U: 30 V: 37 W: 22 CC for partial structure against native data = 17.70 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.495, Connect. = 0.690 for dens.mod. cycle 1 = 0.300, Contrast = 0.562, Connect. = 0.710 for dens.mod. cycle 2 = 0.300, Contrast = 0.601, Connect. = 0.738 for dens.mod. cycle 3 = 0.300, Contrast = 0.594, Connect. = 0.743 for dens.mod. cycle 4 = 0.300, Contrast = 0.592, Connect. = 0.747 for dens.mod. cycle 5 = 0.300, Contrast = 0.591, Connect. = 0.751 for dens.mod. cycle 6 = 0.300, Contrast = 0.591, Connect. = 0.754 for dens.mod. cycle 7 = 0.300, Contrast = 0.590, Connect. = 0.757 for dens.mod. cycle 8 = 0.300, Contrast = 0.590, Connect. = 0.759 for dens.mod. cycle 9 = 0.300, Contrast = 0.588, Connect. = 0.760 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3053 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 681 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 2.923 1.968 0.071 0.594 0.800 0.800 CB 0.709 B: 13 16.864 1.988 0.435 0.808 1.000 0.750 CB 1.304 C: 11 9.544 1.650 0.274 0.818 0.900 0.700 O 1.210 D: 9 6.214 2.055 0.270 0.368 0.750 0.500 CB 1.293 E: 15 9.851 1.846 0.243 0.588 1.000 0.714 CB 1.055 6 residues pruned to eliminate duplicates F: 7 4.694 1.852 0.189 0.345 0.833 0.333 CB 1.236 G: 6 5.227 1.931 0.508 0.480 0.600 0.400 CB 1.365 H: 6 2.857 1.815 0.373 0.372 0.600 0.600 CB 0.981 I: 16 10.164 1.926 0.346 0.368 0.867 0.467 CB 1.345 J: 6 3.329 2.063 0.174 0.299 0.800 0.400 N 0.962 K: 8 10.458 1.758 0.678 0.649 1.000 0.714 CB 1.166 8 residues pruned to eliminate duplicates L: 8 6.739 1.883 0.008 0.556 0.857 0.571 CB 1.484 M: 11 4.499 1.661 -0.058 0.606 0.800 0.600 CB 1.028 N: 7 11.786 1.935 0.426 0.661 1.000 0.667 CB 1.501 O: 8 6.858 2.049 -0.059 0.605 0.857 0.714 CB 1.420 P: 10 8.152 1.991 0.486 0.840 0.889 0.778 CB 0.771 9 residues pruned to eliminate duplicates Q: 9 9.511 1.973 0.104 0.712 1.000 0.500 CB 1.274 8 residues pruned to eliminate duplicates R: 6 5.474 1.754 0.825 0.420 0.800 0.800 CB 1.040 S: 6 5.891 1.882 0.324 0.423 1.000 0.600 CB 1.145 T: 12 11.517 1.825 0.562 0.487 0.818 0.727 CB 1.509 6 residues pruned to eliminate duplicates U: 14 7.329 1.526 0.303 0.844 0.769 0.769 CB 0.989 11 residues pruned to eliminate duplicates V: 12 5.568 1.611 0.035 0.642 0.909 0.545 CB 0.969 17 residues pruned to eliminate duplicates W: 13 9.388 1.903 0.873 0.507 0.917 0.667 CB 0.823 X: 7 2.750 1.856 0.260 0.317 0.667 0.333 CB 0.882 Y: 9 8.865 1.835 0.518 0.381 1.000 0.375 CB 1.278 6 residues pruned to eliminate duplicates Z: 12 11.713 2.013 0.227 0.789 1.000 0.818 CB 1.110 13 residues pruned to eliminate duplicates Z: 11 7.497 1.580 0.612 0.801 0.600 0.400 O 1.193 Z: 11 6.575 1.826 0.132 0.407 0.800 0.400 CB 1.387 8 residues pruned to eliminate duplicates Z: 9 4.982 1.809 0.146 0.399 0.875 0.625 CB 1.080 Z: 8 3.113 1.763 -0.112 0.791 0.857 0.714 CB 0.679 Z: 7 3.942 1.621 0.477 0.332 0.667 0.333 O 1.213 Z: 11 14.880 2.081 0.162 0.821 1.000 0.900 CB 1.473 11 residues pruned to eliminate duplicates Z: 7 3.989 1.813 -0.160 0.565 0.833 0.667 CB 1.205 7 residues pruned to eliminate duplicates Z: 14 8.327 1.893 0.811 0.563 0.769 0.692 CB 0.823 14 residues pruned to eliminate duplicates Z: 12 13.938 2.008 0.152 0.846 1.000 0.818 CB 1.350 12 residues pruned to eliminate duplicates Z: 15 17.901 1.877 0.401 0.808 1.000 0.500 CB 1.390 11 residues pruned to eliminate duplicates Z: 7 2.245 1.608 0.442 0.246 0.500 0.500 CB 1.060 Z: 6 2.377 1.338 0.095 0.462 0.800 0.600 O 0.942 Z: 11 10.826 1.974 0.195 0.781 0.900 0.700 CB 1.259 11 residues pruned to eliminate duplicates Z: 6 4.783 1.434 0.354 0.831 1.000 0.800 CB 0.828 Z: 16 5.426 1.864 0.427 0.202 0.667 0.267 CB 1.126 Z: 8 5.950 1.768 0.175 0.525 1.000 0.714 CB 1.056 Z: 8 6.085 1.475 0.517 0.571 0.857 0.571 N 1.119 Z: 12 4.937 1.690 0.222 0.304 0.818 0.273 CB 1.095 Z: 12 14.438 1.954 0.445 0.834 0.818 0.636 CB 1.412 10 residues pruned to eliminate duplicates Z: 17 15.329 1.712 0.496 0.750 0.875 0.500 CB 1.368 17 residues pruned to eliminate duplicates Z: 6 3.481 1.601 0.212 0.428 0.800 0.600 CB 1.080 Z: 9 10.036 1.862 0.501 0.666 0.750 0.625 N 1.452 Z: 20 7.367 1.766 0.393 0.293 0.895 0.474 CB 0.968 Z: 6 2.556 1.605 0.164 0.262 0.800 0.400 CB 1.003 Z: 6 3.179 1.780 0.319 0.675 0.800 0.400 CB 0.644 Z: 13 5.315 1.778 0.447 0.377 0.833 0.500 CB 0.816 Z: 6 2.525 1.641 0.230 0.624 0.800 0.400 CB 0.622 Z: 14 7.092 1.640 0.206 0.501 0.846 0.462 CB 1.174 Z: 6 6.454 2.071 -0.075 0.680 1.000 0.800 CB 1.277 Z: 8 2.492 1.552 0.231 0.203 0.571 0.286 CB 1.227 8 residues pruned to eliminate duplicates Z: 6 2.072 1.528 0.029 0.483 0.600 0.600 O 0.999 Z: 10 10.663 1.835 0.578 0.598 0.667 0.444 O 1.677 Z: 8 3.541 1.526 0.575 0.301 0.714 0.429 CB 0.973 Z: 7 6.244 1.674 0.217 0.664 1.000 0.667 CB 1.075 Z: 9 8.182 1.905 0.485 0.832 0.875 0.750 CB 0.877 Z: 6 2.444 1.870 0.041 0.411 0.800 0.800 CB 0.770 Z: 6 3.825 1.579 0.768 0.345 0.600 0.600 N 1.208 Z: 6 6.290 1.860 0.430 0.849 1.000 1.000 CB 0.784 Z: 7 6.878 1.559 0.651 0.809 0.833 0.667 CB 1.001 6 residues pruned to eliminate duplicates Z: 8 13.313 2.179 0.350 0.521 1.000 0.571 CB 1.677 8 residues pruned to eliminate duplicates Z: 8 6.473 1.855 0.549 0.417 0.714 0.571 CB 1.300 8 residues pruned to eliminate duplicates Z: 8 6.829 1.580 0.043 0.664 1.000 0.429 O 1.345 8 residues pruned to eliminate duplicates Z: 9 5.144 1.588 0.648 0.824 0.750 0.625 CB 0.700 Z: 10 11.144 2.046 0.419 0.705 0.778 0.778 CB 1.365 Z: 8 5.759 1.452 0.537 0.594 0.857 0.429 O 1.040 6 1.391 1.218 0.186 0.274 0.600 0.400 CB 0.928 ? Z: 10 10.373 1.769 0.349 0.696 0.889 0.556 CB 1.364 10 residues pruned to eliminate duplicates Z: 6 6.576 1.683 0.455 0.702 0.800 0.400 CB 1.249 Z: 6 4.528 1.602 0.024 0.762 1.000 1.000 CB 0.979 Z: 9 2.413 1.255 0.190 0.297 0.750 0.250 CB 0.956 Z: 16 7.808 1.817 0.580 0.376 0.800 0.467 CB 1.002 15 residues pruned to eliminate duplicates Z: 13 16.746 1.728 0.730 0.824 0.917 0.583 CB 1.332 10 residues pruned to eliminate duplicates Z: 7 6.308 1.739 0.701 0.802 1.000 0.833 CB 0.669 Z: 13 3.371 1.632 0.329 0.274 0.750 0.417 CB 0.773 13 residues pruned to eliminate duplicates Z: 8 7.038 1.454 0.457 0.777 0.857 0.714 N 1.148 Z: 32 13.400 1.844 0.750 0.459 0.806 0.516 CB 0.965 35 residues pruned to eliminate duplicates Z: 11 7.983 1.677 0.570 0.482 0.900 0.600 CB 1.085 12 residues pruned to eliminate duplicates Z: 15 9.725 1.811 0.562 0.576 0.857 0.643 CB 0.996 15 residues pruned to eliminate duplicates Z: 11 3.820 1.467 0.240 0.205 0.900 0.200 N 1.047 Z: 7 5.734 1.976 0.212 0.560 0.667 0.500 CB 1.382 Z: 6 4.507 1.665 0.365 0.476 0.800 0.600 CB 1.136 6 residues pruned to eliminate duplicates Z: 9 9.872 1.681 0.444 0.758 1.000 1.000 CB 1.143 Z: 8 8.236 2.015 0.003 0.796 1.000 0.857 CB 1.188 8 residues pruned to eliminate duplicates Z: 8 7.924 1.816 0.165 0.778 1.000 0.714 CB 1.107 Z: 15 9.010 1.768 0.730 0.468 0.786 0.571 CB 1.035 15 residues pruned to eliminate duplicates Z: 10 7.054 1.863 -0.009 0.534 1.000 0.444 CB 1.231 10 residues pruned to eliminate duplicates Z: 6 2.438 1.540 0.225 0.517 0.600 0.400 CB 0.947 Z: 6 3.787 1.394 0.999 0.294 0.800 0.400 CB 0.957 Z: 6 2.191 1.525 0.154 0.516 0.800 0.400 CB 0.685 Z: 19 12.920 1.841 0.570 0.445 0.778 0.556 N 1.433 19 residues pruned to eliminate duplicates Z: 6 4.880 1.623 0.339 0.596 1.000 0.600 CB 0.916 6 residues pruned to eliminate duplicates Z: 10 4.536 1.746 0.165 0.605 0.889 0.778 CB 0.757 Z: 17 4.504 1.545 0.216 0.370 0.750 0.438 CB 0.919 10 residues pruned to eliminate duplicates Z: 9 4.823 1.661 0.976 0.248 0.750 0.500 N 0.926 Z: 7 2.224 1.696 0.051 0.274 0.500 0.167 CB 1.317 7 residues pruned to eliminate duplicates Z: 7 6.256 1.600 -0.021 0.898 1.000 1.000 CB 1.167 Z: 7 10.478 1.695 0.542 0.783 1.000 1.000 N 1.276 Z: 10 3.057 1.689 0.226 0.149 0.667 0.222 N 1.137 Z: 10 4.410 1.570 0.333 0.251 0.889 0.222 CB 1.053 Z: 8 4.079 1.815 0.161 0.484 0.857 0.571 CB 0.867 8 residues pruned to eliminate duplicates Z: 6 3.177 1.278 0.583 0.614 0.800 0.800 N 0.788 Z: 14 3.060 1.726 -0.111 0.311 0.692 0.615 CB 0.985 14 residues pruned to eliminate duplicates Z: 15 4.838 1.672 0.191 0.329 0.786 0.571 CB 0.997 15 residues pruned to eliminate duplicates Z: 7 6.082 1.946 -0.182 0.495 1.000 0.667 CB 1.567 7 residues pruned to eliminate duplicates Z: 7 3.276 1.500 0.757 0.367 0.500 0.333 CB 1.171 Z: 9 6.204 1.852 0.381 0.516 0.750 0.500 N 1.125 9 residues pruned to eliminate duplicates Z: 7 4.656 1.669 0.963 0.248 0.667 0.333 N 1.163 Z: 8 3.206 1.644 0.426 0.413 0.714 0.571 CB 0.793 5 residues pruned to eliminate duplicates 6 1.699 1.859 0.261 0.424 0.600 0.200 CB 0.585 ? Z: 8 6.310 1.660 0.065 0.786 1.000 0.857 CB 1.049 6 residues pruned to eliminate duplicates Z: 6 2.892 1.532 0.396 0.339 0.800 0.400 N 0.900 Z: 11 5.500 1.729 0.052 0.512 0.700 0.600 CB 1.350 Z: 9 3.709 1.660 0.324 0.446 0.750 0.500 CB 0.841 7 1.103 1.401 -0.070 0.239 0.500 0.333 CB 0.934 ? Z: 6 4.485 1.796 0.093 0.520 0.800 0.600 CB 1.252 Z: 8 6.219 1.608 0.351 0.759 0.857 0.714 CB 1.003 7 residues pruned to eliminate duplicates Z: 12 7.393 1.773 0.159 0.581 1.000 0.636 CB 1.004 9 residues pruned to eliminate duplicates Z: 14 5.921 1.726 -0.056 0.488 0.923 0.538 CB 1.105 Z: 14 5.642 1.615 0.369 0.335 0.846 0.385 CB 1.002 8 residues pruned to eliminate duplicates Z: 21 7.991 1.630 0.378 0.379 0.750 0.350 N 1.207 14 residues pruned to eliminate duplicates Z: 8 9.943 1.749 0.540 0.679 0.857 0.571 CB 1.380 8 residues pruned to eliminate duplicates Z: 11 6.736 1.919 0.019 0.530 0.900 0.600 CB 1.175 11 residues pruned to eliminate duplicates 6 1.239 1.064 0.292 0.362 0.800 0.400 CB 0.585 ? Z: 7 6.218 1.066 1.151 0.845 1.000 0.833 CB 0.823 6 1.450 1.289 0.815 0.305 0.600 0.400 CB 0.575 ? Z: 7 11.515 1.683 0.554 0.801 1.000 1.000 C 1.382 Z: 9 5.237 1.830 0.580 0.416 0.750 0.375 CB 0.933 10 residues pruned to eliminate duplicates Z: 6 3.428 1.753 0.339 0.382 0.600 0.600 CB 1.234 6 residues pruned to eliminate duplicates Z: 7 3.978 1.603 0.198 0.806 0.833 0.833 CB 0.777 7 residues pruned to eliminate duplicates Z: 8 3.150 1.872 0.069 0.276 0.714 0.429 CB 1.074 6 1.729 1.919 0.452 0.412 0.600 0.400 CB 0.507 ? 7 1.794 1.566 -0.168 0.241 0.833 0.500 CB 0.909 ? Z: 12 12.936 1.877 0.833 0.548 0.818 0.636 CB 1.322 22 residues pruned to eliminate duplicates Z: 7 3.042 1.599 0.156 0.348 0.667 0.500 CB 1.188 6 residues pruned to eliminate duplicates Z: 10 7.265 1.764 0.381 0.700 0.889 0.778 CB 0.932 6 residues pruned to eliminate duplicates Z: 6 4.938 1.584 0.242 0.459 1.000 0.600 CB 1.170 Z: 6 3.753 1.516 0.874 0.455 0.800 0.800 N 0.773 Z: 7 2.775 1.722 0.540 0.375 0.500 0.333 N 0.976 Z: 7 7.309 1.680 0.634 0.550 0.833 0.667 CB 1.243 7 residues pruned to eliminate duplicates Z: 7 3.328 1.563 0.077 0.569 1.000 1.000 O 0.755 Z: 20 13.515 1.798 0.531 0.867 0.947 0.895 CB 0.870 22 residues pruned to eliminate duplicates Z: 11 5.794 1.772 0.281 0.377 0.700 0.400 CB 1.315 Z: 9 5.065 1.549 0.073 0.520 0.875 0.625 CB 1.206 Z: 6 5.230 1.475 0.639 0.817 1.000 0.800 N 0.734 Z: 9 4.073 1.502 0.240 0.633 0.875 0.750 CB 0.779 Z: 9 4.732 1.643 0.196 0.330 0.875 0.375 CB 1.172 Z: 8 2.635 1.301 0.435 0.283 0.857 0.286 CB 0.795 Z: 15 8.936 1.719 0.606 0.519 0.786 0.429 CB 1.080 23 residues pruned to eliminate duplicates Z: 7 3.936 1.889 0.247 0.672 1.000 0.500 CB 0.582 7 residues pruned to eliminate duplicates Z: 6 5.392 1.516 0.428 0.393 1.000 0.600 CB 1.247 Z: 7 9.990 1.802 0.549 0.618 0.833 0.667 O 1.568 7 residues pruned to eliminate duplicates Z: 6 2.900 1.603 0.495 0.170 0.600 0.400 CB 1.348 Z: 6 2.539 1.594 0.063 0.196 0.800 0.200 CB 1.202 Z: 8 8.283 1.731 0.278 0.874 1.000 0.714 CB 1.030 9 residues pruned to eliminate duplicates Z: 12 11.306 1.717 0.492 0.808 0.909 0.455 N 1.119 12 residues pruned to eliminate duplicates Z: 21 17.403 1.875 0.413 0.804 1.000 0.850 CB 1.127 22 residues pruned to eliminate duplicates Z: 7 3.107 1.409 0.277 0.368 0.667 0.500 CB 1.219 Z: 11 8.188 1.897 0.138 0.566 0.800 0.600 CB 1.406 7 residues pruned to eliminate duplicates Z: 9 4.678 1.489 0.462 0.754 0.875 0.750 CB 0.692 Z: 6 5.615 1.860 0.535 0.461 0.800 0.600 CB 1.143 7 residues pruned to eliminate duplicates Z: 8 3.653 1.619 0.492 0.421 0.571 0.143 N 1.086 8 residues pruned to eliminate duplicates Z: 6 3.792 1.606 0.406 0.558 0.800 0.600 CB 0.887 Z: 14 5.995 1.675 0.652 0.228 0.769 0.308 CB 1.073 Z: 10 7.802 1.853 0.184 0.593 0.889 0.667 CB 1.221 12 residues pruned to eliminate duplicates Z: 8 2.695 1.275 -0.168 0.652 1.000 0.857 CB 0.833 Z: 9 7.793 1.640 0.496 0.472 0.875 0.250 CB 1.319 9 residues pruned to eliminate duplicates 6 1.549 1.208 0.760 0.418 0.600 0.600 N 0.591 ? 7 1.718 1.387 0.438 0.155 0.500 0.333 N 1.074 ? 6 1.477 1.363 0.567 0.365 0.600 0.600 CB 0.596 ? Z: 9 6.406 1.781 0.367 0.622 0.875 0.750 N 0.948 10 residues pruned to eliminate duplicates 7 1.341 1.331 0.058 0.247 0.833 0.500 CB 0.625 ? Z: 8 2.542 1.276 0.381 0.392 0.857 0.571 CB 0.713 Z: 8 2.328 1.182 0.261 0.495 0.714 0.429 CB 0.831 Z: 8 5.209 1.408 0.683 0.449 0.857 0.714 O 1.022 7 residues pruned to eliminate duplicates Z: 8 2.907 1.782 0.248 0.203 0.571 0.429 CB 1.230 Z: 6 2.058 1.430 0.773 0.580 1.000 0.600 O 0.336 6 residues pruned to eliminate duplicates Z: 11 6.445 1.896 -0.054 0.567 0.900 0.600 CB 1.183 11 residues pruned to eliminate duplicates Z: 9 6.072 1.498 0.419 0.381 1.000 0.500 CB 1.147 9 residues pruned to eliminate duplicates Z: 9 2.290 1.265 0.352 0.356 0.875 0.500 N 0.633 Z: 10 6.168 1.710 0.185 0.570 0.778 0.778 CB 1.220 10 residues pruned to eliminate duplicates Z: 7 2.228 1.440 0.645 0.240 0.667 0.333 CB 0.778 Z: 7 2.316 1.589 0.049 0.322 0.667 0.667 CB 1.035 Z: 6 2.315 1.275 0.509 0.338 0.600 0.600 CA 1.070 Z: 8 3.694 1.611 0.582 0.141 0.857 0.571 N 0.996 6 residues pruned to eliminate duplicates Z: 7 7.243 1.545 0.474 0.877 1.000 1.000 CB 0.943 Z: 7 3.951 1.471 0.854 0.421 0.667 0.500 N 0.963 Z: 6 3.030 1.551 1.096 0.443 0.600 0.400 CB 0.736 Z: 8 2.732 1.598 0.400 0.248 0.571 0.286 N 1.081 Z: 9 3.668 1.331 0.661 0.385 0.875 0.500 CB 0.757 7 1.753 1.198 1.184 0.269 0.500 0.333 CB 0.712 ? Using tripeptides from previous cycle as seeds Z: 8 3.959 1.385 0.361 0.495 0.857 0.286 CB 0.931 Z: 9 3.675 1.375 0.338 0.339 1.000 0.375 CB 0.842 Z: 6 3.070 1.559 0.532 0.280 0.600 0.200 C 1.229 6 residues pruned to eliminate duplicates Z: 7 6.609 2.090 -0.098 0.649 0.833 0.667 CB 1.495 7 residues pruned to eliminate duplicates Z: 10 6.377 1.899 -0.040 0.461 1.000 0.667 CB 1.213 11 residues pruned to eliminate duplicates Z: 6 4.199 1.870 -0.133 0.422 1.000 0.800 CB 1.257 6 residues pruned to eliminate duplicates Z: 9 7.438 1.826 0.148 0.561 0.875 0.625 CB 1.350 8 residues pruned to eliminate duplicates Z: 6 6.908 1.591 0.665 0.617 1.000 0.600 CB 1.044 Z: 6 7.290 1.659 0.445 0.630 1.000 0.400 CB 1.204 6 residues pruned to eliminate duplicates Z: 6 8.268 1.689 0.519 0.626 1.000 0.400 CB 1.279 6 residues pruned to eliminate duplicates Z: 7 2.625 1.424 0.322 0.384 0.667 0.500 CB 0.966 Z: 7 2.265 1.415 0.217 0.388 0.500 0.500 CA 1.209 Z: 13 6.009 1.782 0.460 0.417 0.750 0.333 CB 0.969 7 residues pruned to eliminate duplicates Z: 6 3.747 1.458 0.520 0.281 0.800 0.200 N 1.210 6 residues pruned to eliminate duplicates Z: 11 7.134 1.704 0.543 0.271 0.800 0.300 CB 1.391 20 residues pruned to eliminate duplicates Z: 6 7.216 1.526 0.702 0.676 0.800 0.400 CB 1.322 6 1.806 1.774 0.483 0.296 0.600 0.400 CB 0.643 ? Z: 6 3.207 1.680 0.794 0.299 0.800 0.600 CB 0.744 Z: 7 3.744 1.704 0.420 0.559 0.833 0.833 CB 0.715 6 residues pruned to eliminate duplicates Z: 7 5.833 1.346 0.688 0.556 1.000 0.500 CA 0.992 5 residues pruned to eliminate duplicates Z: 9 13.487 2.004 0.521 0.751 1.000 0.500 CB 1.250 9 residues pruned to eliminate duplicates Z: 11 8.757 1.720 0.447 0.792 1.000 0.800 CB 0.861 11 residues pruned to eliminate duplicates Z: 8 12.866 1.977 0.438 0.640 1.000 0.714 CB 1.500 8 residues pruned to eliminate duplicates Z: 9 12.927 2.027 0.265 0.713 1.000 0.500 CB 1.469 9 residues pruned to eliminate duplicates Z: 9 11.265 1.844 0.302 0.786 1.000 0.625 CB 1.290 9 residues pruned to eliminate duplicates Z: 11 9.234 1.795 0.348 0.569 0.900 0.400 CB 1.254 11 residues pruned to eliminate duplicates Z: 9 9.993 1.931 0.493 0.682 0.875 0.500 CB 1.184 9 residues pruned to eliminate duplicates Z: 10 6.129 1.799 0.348 0.355 0.778 0.111 CB 1.267 10 residues pruned to eliminate duplicates Z: 6 8.045 2.040 0.271 0.492 1.000 0.600 CB 1.398 6 residues pruned to eliminate duplicates Z: 8 7.018 1.857 0.351 0.412 0.857 0.429 CB 1.353 8 residues pruned to eliminate duplicates Z: 7 8.962 1.889 0.556 0.599 0.833 0.667 N 1.359 7 residues pruned to eliminate duplicates Z: 11 14.642 1.693 0.699 0.727 1.000 0.700 CB 1.312 9 residues pruned to eliminate duplicates Z: 9 12.886 1.853 0.515 0.739 1.000 0.875 CB 1.310 9 residues pruned to eliminate duplicates Z: 11 12.518 1.757 0.736 0.712 0.900 0.600 N 1.190 11 residues pruned to eliminate duplicates Z: 9 6.387 1.448 0.733 0.498 0.875 0.250 CB 1.030 5 residues pruned to eliminate duplicates Z: 12 9.549 1.682 0.923 0.707 0.727 0.455 CB 1.015 14 residues pruned to eliminate duplicates Z: 7 3.990 1.465 0.325 0.510 0.833 0.500 CA 0.996 6 residues pruned to eliminate duplicates Z: 6 7.941 1.826 0.194 0.884 1.000 1.000 CB 1.176 7 residues pruned to eliminate duplicates Z: 8 5.863 1.665 0.031 0.729 1.000 0.857 CB 1.051 8 residues pruned to eliminate duplicates Z: 6 4.863 1.721 0.140 0.670 1.000 1.000 CB 0.947 6 residues pruned to eliminate duplicates Z: 8 6.747 1.572 0.432 0.711 1.000 0.857 N 0.936 6 residues pruned to eliminate duplicates Z: 8 4.871 1.556 -0.072 0.870 1.000 0.857 N 0.930 8 residues pruned to eliminate duplicates Z: 11 10.427 1.945 0.494 0.647 0.900 0.500 CB 1.099 10 residues pruned to eliminate duplicates Z: 6 9.155 2.093 0.207 0.878 1.000 1.000 CB 1.176 6 residues pruned to eliminate duplicates Z: 13 7.907 1.872 0.046 0.572 0.917 0.583 CB 1.187 13 residues pruned to eliminate duplicates Z: 12 7.462 1.892 0.010 0.649 1.000 0.727 CB 1.026 12 residues pruned to eliminate duplicates Z: 9 8.154 2.051 -0.028 0.734 1.000 0.750 CB 1.172 9 residues pruned to eliminate duplicates Z: 11 14.284 2.035 0.468 0.683 1.000 0.800 CB 1.278 11 residues pruned to eliminate duplicates Z: 10 13.526 2.066 0.310 0.764 1.000 0.889 CB 1.319 10 residues pruned to eliminate duplicates Z: 12 15.221 1.999 0.455 0.736 1.000 0.818 CB 1.276 12 residues pruned to eliminate duplicates Z: 12 13.944 1.966 0.444 0.736 1.000 0.727 CB 1.198 12 residues pruned to eliminate duplicates Z: 13 11.225 1.879 0.434 0.689 0.917 0.833 CB 1.103 13 residues pruned to eliminate duplicates Z: 6 7.287 1.814 0.248 0.696 1.000 0.600 CB 1.204 Z: 7 6.573 1.482 0.305 0.819 1.000 0.500 CB 1.052 7 residues pruned to eliminate duplicates Z: 6 5.262 1.723 0.100 0.770 1.000 0.600 CB 0.978 6 residues pruned to eliminate duplicates Z: 6 8.172 1.713 0.387 0.826 1.000 0.800 CB 1.159 6 residues pruned to eliminate duplicates Z: 7 10.986 1.518 0.721 0.859 1.000 0.833 CB 1.264 7 residues pruned to eliminate duplicates Z: 8 3.163 1.241 0.517 0.311 0.857 0.571 N 0.913 Z: 8 7.389 1.801 0.187 0.742 0.857 0.429 CB 1.228 7 residues pruned to eliminate duplicates Z: 8 10.188 1.816 0.422 0.776 1.000 0.857 CB 1.168 8 residues pruned to eliminate duplicates Z: 7 7.156 1.777 0.293 0.754 0.833 0.333 CB 1.216 7 residues pruned to eliminate duplicates Z: 9 6.204 1.662 0.166 0.470 1.000 0.250 CB 1.167 9 residues pruned to eliminate duplicates Z: 10 5.305 1.566 0.888 0.662 0.556 0.222 CB 0.926 9 residues pruned to eliminate duplicates Z: 11 11.518 1.637 0.653 0.821 0.900 0.700 CB 1.133 17 residues pruned to eliminate duplicates Z: 9 6.545 1.591 0.915 0.756 0.625 0.375 CB 0.967 9 residues pruned to eliminate duplicates Z: 8 8.128 1.504 0.910 0.567 0.857 0.571 N 1.169 8 residues pruned to eliminate duplicates Z: 8 8.833 1.546 0.446 0.733 1.000 0.571 N 1.211 6 residues pruned to eliminate duplicates Z: 9 6.097 1.434 0.247 0.739 1.000 0.500 CB 0.973 9 residues pruned to eliminate duplicates Z: 8 6.623 1.453 0.447 0.713 1.000 0.429 N 0.981 8 residues pruned to eliminate duplicates Z: 9 5.453 1.478 0.408 0.564 1.000 0.250 N 0.871 9 residues pruned to eliminate duplicates Z: 7 2.995 1.475 0.539 0.323 0.667 0.167 O 0.982 7 residues pruned to eliminate duplicates Z: 6 4.034 1.425 0.541 0.467 0.800 0.600 O 1.061 6 residues pruned to eliminate duplicates Z: 9 5.533 1.719 0.335 0.530 0.750 0.625 CB 1.102 Z: 6 3.429 1.679 0.381 0.375 0.800 0.800 CB 0.945 7 residues pruned to eliminate duplicates Z: 14 11.290 1.991 0.384 0.623 0.769 0.385 CB 1.316 14 residues pruned to eliminate duplicates Z: 19 11.613 1.790 0.565 0.495 0.833 0.611 CB 1.179 19 residues pruned to eliminate duplicates Z: 19 10.056 1.768 0.577 0.397 0.833 0.444 CB 1.137 19 residues pruned to eliminate duplicates Z: 22 14.101 1.880 0.352 0.611 0.905 0.571 CB 1.203 22 residues pruned to eliminate duplicates Z: 16 13.236 1.910 0.463 0.504 0.867 0.333 CB 1.405 16 residues pruned to eliminate duplicates Z: 16 12.640 2.011 0.305 0.645 0.867 0.600 CB 1.253 16 residues pruned to eliminate duplicates Z: 22 14.535 1.986 0.335 0.652 0.952 0.571 CB 1.090 22 residues pruned to eliminate duplicates Z: 17 9.744 1.891 0.273 0.564 0.812 0.625 CB 1.170 17 residues pruned to eliminate duplicates Z: 23 13.855 1.954 0.514 0.586 0.909 0.545 CB 1.012 23 residues pruned to eliminate duplicates Z: 10 12.685 2.032 0.577 0.783 0.889 0.556 CB 1.157 10 residues pruned to eliminate duplicates Z: 25 16.291 1.890 0.533 0.694 0.917 0.625 CB 1.049 25 residues pruned to eliminate duplicates Z: 28 15.798 1.918 0.428 0.614 0.889 0.593 CB 1.120 28 residues pruned to eliminate duplicates Z: 32 17.538 1.837 0.651 0.591 0.871 0.516 CB 1.093 32 residues pruned to eliminate duplicates Z: 18 13.390 1.913 0.713 0.760 0.824 0.588 CB 0.955 18 residues pruned to eliminate duplicates Z: 32 19.615 1.879 0.479 0.684 0.968 0.613 CB 1.107 32 residues pruned to eliminate duplicates Z: 21 8.564 1.666 0.714 0.517 0.700 0.250 CB 0.942 19 residues pruned to eliminate duplicates Z: 6 4.743 1.627 0.232 0.714 1.000 0.800 CB 0.872 6 residues pruned to eliminate duplicates Z: 29 18.301 1.885 0.604 0.596 1.000 0.571 CB 1.043 30 residues pruned to eliminate duplicates Z: 6 4.984 1.777 0.140 0.679 0.800 0.800 CB 1.167 6 residues pruned to eliminate duplicates Z: 12 7.247 1.870 0.260 0.509 0.727 0.455 CB 1.264 10 residues pruned to eliminate duplicates Z: 6 3.671 1.527 0.762 0.261 0.800 0.600 O 1.002 6 residues pruned to eliminate duplicates Z: 10 5.098 1.927 0.349 0.224 0.667 0.667 CB 1.354 6 residues pruned to eliminate duplicates Z: 6 2.952 1.498 0.270 0.196 0.800 0.600 N 1.246 6 residues pruned to eliminate duplicates Z: 9 6.392 1.836 0.458 0.452 0.750 0.500 N 1.183 9 residues pruned to eliminate duplicates Z: 10 6.345 1.932 0.443 0.330 0.778 0.444 N 1.175 10 residues pruned to eliminate duplicates Z: 11 7.881 1.763 0.223 0.691 0.900 0.400 CB 1.077 11 residues pruned to eliminate duplicates Z: 6 5.162 1.637 0.096 0.560 1.000 0.400 N 1.213 6 residues pruned to eliminate duplicates Z: 8 5.855 1.528 0.148 0.744 0.857 0.857 CB 1.184 8 residues pruned to eliminate duplicates Z: 12 12.582 1.785 0.340 0.817 0.909 0.818 CB 1.325 12 residues pruned to eliminate duplicates Z: 11 12.354 1.733 0.310 0.853 1.000 0.700 CB 1.272 11 residues pruned to eliminate duplicates Z: 13 12.473 1.714 0.396 0.822 0.917 0.833 CB 1.242 13 residues pruned to eliminate duplicates Z: 10 7.190 1.734 0.215 0.833 0.778 0.778 CB 1.098 10 residues pruned to eliminate duplicates Z: 9 8.630 1.816 0.137 0.758 1.000 0.750 CB 1.174 9 residues pruned to eliminate duplicates Z: 10 2.585 1.655 0.088 0.615 0.667 0.444 CB 0.643 10 residues pruned to eliminate duplicates Z: 13 9.861 1.781 0.376 0.780 0.833 0.583 CB 1.089 12 residues pruned to eliminate duplicates Z: 12 8.473 1.710 0.475 0.803 0.909 0.636 CB 0.855 12 residues pruned to eliminate duplicates Z: 11 10.067 1.813 0.558 0.752 0.900 0.400 CB 1.001 11 residues pruned to eliminate duplicates Z: 10 7.258 1.660 0.300 0.501 0.778 0.556 CB 1.440 10 residues pruned to eliminate duplicates Z: 9 10.850 1.790 0.577 0.589 0.750 0.500 O 1.665 9 residues pruned to eliminate duplicates Z: 10 5.671 1.857 0.247 0.371 0.667 0.444 CB 1.406 10 residues pruned to eliminate duplicates Z: 6 7.255 1.872 0.071 0.540 1.000 0.200 CB 1.556 6 residues pruned to eliminate duplicates Z: 8 9.160 1.840 0.439 0.653 0.857 0.714 CB 1.324 8 residues pruned to eliminate duplicates Z: 10 7.981 1.784 0.315 0.544 0.778 0.556 CB 1.396 10 residues pruned to eliminate duplicates Z: 9 9.292 1.883 0.183 0.648 0.875 0.750 CB 1.468 9 residues pruned to eliminate duplicates Z: 11 11.938 1.862 0.366 0.780 0.900 0.400 CB 1.289 11 residues pruned to eliminate duplicates Z: 9 5.663 1.560 0.399 0.663 1.000 0.500 N 0.789 Z: 12 14.631 1.757 0.612 0.841 0.909 0.636 CB 1.278 21 residues pruned to eliminate duplicates Z: 6 2.586 1.614 0.496 0.100 1.000 0.600 CB 0.798 6 residues pruned to eliminate duplicates Z: 8 3.131 1.647 0.261 0.282 0.857 0.571 CB 0.850 8 residues pruned to eliminate duplicates Z: 17 6.335 1.745 0.426 0.337 0.750 0.562 CB 1.013 17 residues pruned to eliminate duplicates Z: 13 7.471 1.958 0.463 0.353 0.917 0.583 CB 0.963 13 residues pruned to eliminate duplicates Z: 14 5.335 1.892 0.372 0.330 0.846 0.538 CB 0.812 14 residues pruned to eliminate duplicates Z: 12 5.878 1.883 0.429 0.389 0.818 0.455 CB 0.905 12 residues pruned to eliminate duplicates Z: 9 6.324 1.941 0.401 0.441 0.750 0.625 CB 1.164 9 residues pruned to eliminate duplicates Z: 11 7.369 1.908 0.556 0.326 0.800 0.500 N 1.188 11 residues pruned to eliminate duplicates Z: 12 5.270 1.897 0.481 0.216 0.727 0.455 CB 1.086 12 residues pruned to eliminate duplicates Z: 14 8.576 1.966 0.572 0.352 0.846 0.385 CB 1.068 14 residues pruned to eliminate duplicates Z: 20 7.872 1.809 0.309 0.283 0.947 0.526 CB 1.028 20 residues pruned to eliminate duplicates Z: 13 8.978 2.012 0.458 0.403 0.917 0.583 CB 1.067 13 residues pruned to eliminate duplicates Z: 14 5.455 1.939 0.361 0.398 0.769 0.538 CB 0.830 14 residues pruned to eliminate duplicates Z: 7 5.993 1.707 0.603 0.497 1.000 0.667 CB 0.897 5 residues pruned to eliminate duplicates Z: 6 10.015 1.755 0.437 0.810 1.000 1.000 O 1.355 5 residues pruned to eliminate duplicates Z: 12 12.658 1.539 0.685 0.720 1.000 0.727 O 1.207 16 residues pruned to eliminate duplicates Z: 13 11.352 1.632 0.358 0.715 0.917 0.500 CA 1.328 12 residues pruned to eliminate duplicates Z: 15 9.595 1.464 0.341 0.741 0.929 0.643 CB 1.134 14 residues pruned to eliminate duplicates Z: 10 12.817 1.708 0.622 0.659 1.000 0.556 O 1.331 13 residues pruned to eliminate duplicates Z: 12 13.145 1.612 0.444 0.725 1.000 0.545 O 1.391 11 residues pruned to eliminate duplicates Z: 6 9.287 1.520 0.794 0.864 1.000 1.000 N 1.117 6 residues pruned to eliminate duplicates Z: 12 13.149 1.653 0.580 0.796 0.909 0.818 CB 1.289 12 residues pruned to eliminate duplicates 7 1.930 1.538 -0.169 0.402 0.833 0.500 CB 0.820 ? Z: 6 2.403 1.609 0.060 0.414 0.800 0.200 CB 0.861 6 residues pruned to eliminate duplicates Z: 7 2.094 1.589 0.159 0.446 0.667 0.333 CB 0.737 7 residues pruned to eliminate duplicates Z: 7 2.049 1.579 0.041 0.399 0.833 0.333 CB 0.679 7 residues pruned to eliminate duplicates Z: 9 3.876 1.543 0.314 0.417 0.875 0.125 CB 0.842 Z: 14 7.769 1.959 0.334 0.286 0.923 0.308 CB 1.136 20 residues pruned to eliminate duplicates Z: 6 2.034 1.282 0.161 0.249 1.000 0.600 O 0.815 6 residues pruned to eliminate duplicates Z: 15 8.155 1.920 0.274 0.308 0.786 0.357 CB 1.404 15 residues pruned to eliminate duplicates Z: 16 9.579 1.916 0.222 0.361 0.933 0.333 CB 1.314 16 residues pruned to eliminate duplicates Z: 14 8.590 1.939 0.344 0.321 0.846 0.385 CB 1.315 14 residues pruned to eliminate duplicates Z: 12 8.095 2.070 0.227 0.412 0.909 0.364 CB 1.160 12 residues pruned to eliminate duplicates Z: 10 10.464 2.177 0.339 0.459 0.889 0.444 CB 1.403 10 residues pruned to eliminate duplicates Z: 15 10.874 1.883 0.324 0.351 1.000 0.429 CB 1.369 15 residues pruned to eliminate duplicates Z: 15 8.835 1.956 0.303 0.312 0.857 0.286 CB 1.331 15 residues pruned to eliminate duplicates Z: 13 11.856 1.980 0.302 0.524 1.000 0.500 CB 1.297 13 residues pruned to eliminate duplicates Z: 11 10.705 2.075 0.459 0.472 0.800 0.400 CB 1.437 11 residues pruned to eliminate duplicates Z: 17 8.047 1.894 0.336 0.326 0.812 0.250 CB 1.185 17 residues pruned to eliminate duplicates Z: 6 2.349 1.462 0.407 0.107 0.800 0.000 CB 1.051 Z: 8 2.809 1.600 0.341 0.217 0.571 0.143 O 1.208 9 residues pruned to eliminate duplicates Z: 9 5.587 1.592 0.350 0.604 0.750 0.250 N 1.109 9 residues pruned to eliminate duplicates Z: 17 9.813 1.718 0.578 0.348 0.812 0.438 N 1.314 22 residues pruned to eliminate duplicates Z: 6 5.736 1.909 0.439 0.578 0.800 0.200 N 1.083 6 residues pruned to eliminate duplicates Z: 9 10.410 1.871 0.714 0.517 0.875 0.375 CB 1.290 9 residues pruned to eliminate duplicates Z: 17 8.024 1.729 0.531 0.296 0.812 0.375 CB 1.172 17 residues pruned to eliminate duplicates Z: 35 13.017 1.882 0.477 0.365 0.882 0.471 CB 1.053 43 residues pruned to eliminate duplicates Z: 25 12.839 1.834 0.454 0.422 0.875 0.375 CB 1.218 27 residues pruned to eliminate duplicates Z: 6 3.752 1.421 1.121 0.178 1.000 0.200 N 0.821 6 residues pruned to eliminate duplicates Z: 27 16.549 1.955 0.640 0.590 0.923 0.615 CB 1.006 27 residues pruned to eliminate duplicates Z: 14 5.165 1.935 0.367 0.298 0.692 0.231 CB 0.980 14 residues pruned to eliminate duplicates Z: 16 4.516 1.835 0.257 0.272 0.667 0.133 CB 0.982 16 residues pruned to eliminate duplicates Z: 22 9.337 1.968 0.450 0.468 0.857 0.619 CB 0.860 22 residues pruned to eliminate duplicates Z: 32 14.002 1.919 0.625 0.496 0.871 0.452 CB 0.930 32 residues pruned to eliminate duplicates Z: 32 13.906 1.893 0.572 0.475 0.935 0.581 CB 0.920 32 residues pruned to eliminate duplicates Z: 29 12.611 1.932 0.559 0.449 0.893 0.536 CB 0.934 29 residues pruned to eliminate duplicates Z: 28 13.097 1.986 0.562 0.463 0.889 0.519 CB 0.950 28 residues pruned to eliminate duplicates Z: 15 8.650 1.891 0.783 0.470 0.857 0.571 CB 0.824 13 residues pruned to eliminate duplicates 6 1.464 1.822 0.016 0.241 0.600 0.400 CB 0.796 ? Z: 6 4.865 1.694 0.530 0.304 1.000 0.600 CB 1.045 8 residues pruned to eliminate duplicates Z: 6 3.511 1.485 0.748 0.412 0.800 0.600 N 0.829 5 residues pruned to eliminate duplicates Z: 6 3.053 1.676 0.049 0.613 1.000 0.600 CB 0.697 5 residues pruned to eliminate duplicates Z: 12 12.771 1.639 0.625 0.682 0.909 0.545 O 1.346 Z: 12 10.446 1.685 0.256 0.750 0.909 0.273 O 1.310 12 residues pruned to eliminate duplicates Z: 7 5.114 1.800 0.300 0.372 0.667 0.333 CA 1.536 7 residues pruned to eliminate duplicates Z: 6 7.822 1.892 0.451 0.612 0.800 0.600 N 1.432 6 residues pruned to eliminate duplicates Z: 15 9.737 1.763 0.500 0.555 0.786 0.429 CB 1.186 26 residues pruned to eliminate duplicates Z: 14 6.406 1.771 0.470 0.441 0.615 0.385 N 1.178 14 residues pruned to eliminate duplicates Z: 12 8.865 1.818 0.681 0.385 0.727 0.364 N 1.359 12 residues pruned to eliminate duplicates Z: 9 8.296 1.937 0.687 0.427 0.750 0.375 N 1.291 9 residues pruned to eliminate duplicates Z: 6 9.524 1.892 0.510 0.798 0.800 0.600 CB 1.436 Z: 8 6.837 1.809 0.366 0.711 0.714 0.571 CB 1.210 14 residues pruned to eliminate duplicates Z: 16 9.715 1.813 0.846 0.644 0.600 0.267 CB 1.091 16 residues pruned to eliminate duplicates Z: 14 12.129 1.846 0.515 0.603 0.769 0.462 CB 1.418 14 residues pruned to eliminate duplicates Z: 12 6.937 1.753 0.726 0.440 0.636 0.455 CB 1.155 12 residues pruned to eliminate duplicates Z: 16 10.735 1.751 0.968 0.487 0.667 0.267 CB 1.222 16 residues pruned to eliminate duplicates Z: 7 3.886 1.608 0.528 0.236 0.667 0.500 CB 1.317 7 residues pruned to eliminate duplicates Z: 15 8.602 1.818 0.559 0.629 0.571 0.429 N 1.257 15 residues pruned to eliminate duplicates Z: 14 7.656 1.861 0.475 0.327 0.692 0.385 CB 1.351 14 residues pruned to eliminate duplicates Z: 8 4.758 1.634 0.552 0.422 0.714 0.286 CB 1.077 8 residues pruned to eliminate duplicates 315 residues left after pruning, divided into chains as follows: A: 9 B: 18 C: 13 D: 9 E: 20 F: 11 G: 6 H: 9 I: 9 J: 9 K: 14 L: 8 M: 11 N: 6 O: 12 P: 10 Q: 14 R: 15 S: 8 T: 12 U: 16 V: 39 W: 37 CC for partial structure against native data = 16.00 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.484, Connect. = 0.683 for dens.mod. cycle 1 = 0.300, Contrast = 0.553, Connect. = 0.705 for dens.mod. cycle 2 = 0.300, Contrast = 0.592, Connect. = 0.734 for dens.mod. cycle 3 = 0.300, Contrast = 0.586, Connect. = 0.741 for dens.mod. cycle 4 = 0.300, Contrast = 0.585, Connect. = 0.746 for dens.mod. cycle 5 = 0.300, Contrast = 0.583, Connect. = 0.750 for dens.mod. cycle 6 = 0.300, Contrast = 0.583, Connect. = 0.753 for dens.mod. cycle 7 = 0.300, Contrast = 0.582, Connect. = 0.756 for dens.mod. cycle 8 = 0.300, Contrast = 0.580, Connect. = 0.758 for dens.mod. cycle 9 = 0.300, Contrast = 0.579, Connect. = 0.759 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3031 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 696 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 11.644 1.869 0.977 0.744 0.833 0.833 O 1.241 B: 8 8.697 1.893 0.338 0.382 1.000 0.571 CB 1.472 C: 7 2.301 1.781 0.173 0.249 0.500 0.333 CB 1.201 D: 6 12.021 1.893 1.165 0.839 1.000 1.000 CB 0.980 7 residues pruned to eliminate duplicates E: 10 5.474 1.694 0.345 0.595 0.889 0.667 CB 0.822 F: 21 15.215 1.899 0.387 0.799 1.000 0.850 CB 0.994 G: 8 13.819 2.034 0.299 0.653 1.000 0.857 CB 1.714 H: 11 5.659 1.859 0.112 0.507 0.800 0.600 CB 1.075 4 residues pruned to eliminate duplicates 6 1.617 1.279 0.472 0.580 0.800 0.600 CB 0.445 ? I: 12 15.830 1.826 0.567 0.824 0.818 0.636 CB 1.540 J: 13 10.256 1.880 0.236 0.566 0.917 0.667 CB 1.305 10 residues pruned to eliminate duplicates K: 8 8.990 1.985 0.121 0.672 0.857 0.714 N 1.521 L: 7 2.161 1.456 0.419 0.330 0.667 0.500 CB 0.771 M: 10 8.307 1.798 0.240 0.472 0.889 0.556 CB 1.437 10 residues pruned to eliminate duplicates N: 11 7.036 2.012 0.154 0.402 0.900 0.400 CB 1.180 9 residues pruned to eliminate duplicates O: 12 13.636 2.042 0.146 0.846 1.000 0.727 CB 1.305 12 residues pruned to eliminate duplicates P: 9 4.592 1.744 0.024 0.821 0.875 0.625 CB 0.786 Q: 10 9.772 1.767 0.513 0.602 0.889 0.556 CB 1.244 R: 14 8.255 1.990 0.249 0.321 0.769 0.538 CB 1.459 9 residues pruned to eliminate duplicates S: 14 8.563 1.604 0.469 0.474 0.846 0.462 CB 1.223 9 residues pruned to eliminate duplicates 6 1.591 1.315 0.373 0.315 0.600 0.600 CB 0.806 ? T: 6 6.537 1.782 0.649 0.448 1.000 0.600 CB 1.049 U: 8 10.493 1.807 0.769 0.706 0.714 0.429 N 1.440 8 residues pruned to eliminate duplicates V: 11 6.095 1.572 0.385 0.670 0.800 0.600 CB 0.945 8 residues pruned to eliminate duplicates W: 11 16.866 2.095 0.293 0.850 1.000 0.900 CB 1.459 11 residues pruned to eliminate duplicates X: 12 11.695 1.718 0.577 0.483 0.909 0.545 N 1.457 12 residues pruned to eliminate duplicates Y: 6 5.765 1.809 0.022 0.828 1.000 1.000 CB 1.050 Z: 10 6.081 1.899 -0.140 0.702 0.889 0.778 CB 1.161 Z: 9 10.449 1.733 0.376 0.797 1.000 0.750 CB 1.195 Z: 9 12.765 1.929 0.336 0.600 1.000 0.750 CB 1.592 9 residues pruned to eliminate duplicates Z: 7 8.900 1.871 0.256 0.789 1.000 0.500 CB 1.199 7 residues pruned to eliminate duplicates Z: 7 9.010 1.784 0.326 0.737 1.000 0.833 CB 1.258 7 residues pruned to eliminate duplicates Z: 12 13.912 2.046 0.170 0.808 1.000 0.818 CB 1.340 12 residues pruned to eliminate duplicates Z: 6 5.343 1.708 0.086 0.723 1.000 0.600 CB 1.053 Z: 9 9.210 1.726 0.204 0.857 0.875 0.750 O 1.319 9 residues pruned to eliminate duplicates Z: 14 9.394 1.658 0.489 0.475 0.923 0.462 N 1.173 Z: 11 13.522 1.772 0.551 0.798 0.800 0.600 CB 1.499 11 residues pruned to eliminate duplicates Z: 14 17.202 1.747 0.838 0.733 1.000 0.923 CB 1.205 16 residues pruned to eliminate duplicates Z: 11 5.917 1.801 0.063 0.438 1.000 0.600 CB 1.042 Z: 9 3.245 1.696 0.511 0.308 0.500 0.250 CB 1.109 7 residues pruned to eliminate duplicates Z: 6 4.806 1.557 0.413 0.599 0.800 0.600 N 1.111 Z: 11 5.131 1.803 0.293 0.352 0.600 0.400 CB 1.362 11 residues pruned to eliminate duplicates Z: 7 2.179 1.513 0.139 0.420 0.667 0.667 CB 0.841 Z: 8 11.366 1.794 0.177 0.866 0.857 0.571 CA 1.737 8 residues pruned to eliminate duplicates Z: 9 5.540 1.744 0.434 0.623 0.875 0.750 N 0.797 9 residues pruned to eliminate duplicates Z: 16 5.048 1.723 0.362 0.450 0.667 0.333 CB 0.877 Z: 7 4.513 1.637 0.444 0.652 0.833 0.667 CB 0.813 Z: 12 7.253 1.703 0.265 0.571 0.818 0.364 CB 1.158 8 residues pruned to eliminate duplicates Z: 6 7.784 1.611 0.669 0.828 1.000 0.800 CB 0.974 6 residues pruned to eliminate duplicates Z: 13 4.384 1.653 0.541 0.362 0.750 0.417 CB 0.769 9 residues pruned to eliminate duplicates Z: 11 9.868 1.799 0.294 0.638 0.900 0.600 CB 1.308 11 residues pruned to eliminate duplicates Z: 10 5.028 1.768 0.014 0.371 0.778 0.444 CB 1.380 Z: 8 6.173 1.811 0.214 0.636 0.857 0.714 CB 1.090 Z: 17 10.801 1.975 0.432 0.481 0.812 0.438 CB 1.198 Z: 10 3.799 1.819 -0.172 0.470 1.000 0.778 CB 0.867 Z: 11 9.730 1.779 0.374 0.569 0.800 0.500 CB 1.472 20 residues pruned to eliminate duplicates Z: 8 3.350 1.548 0.091 0.297 0.857 0.714 N 1.097 Z: 9 10.386 1.798 0.151 0.845 1.000 1.000 CB 1.319 Z: 10 6.777 1.958 0.204 0.381 0.889 0.444 CB 1.223 11 residues pruned to eliminate duplicates Z: 8 4.050 1.955 0.323 0.829 0.857 0.714 CB 0.519 Z: 10 7.093 1.582 0.510 0.791 0.889 0.556 CB 0.863 Z: 11 9.344 1.796 0.333 0.783 0.900 0.800 CB 1.069 11 residues pruned to eliminate duplicates Z: 15 8.843 1.911 0.517 0.547 0.857 0.714 CB 0.908 Z: 6 5.436 1.714 0.430 0.503 0.800 0.400 CB 1.237 Z: 7 4.223 1.687 0.750 0.853 0.833 0.667 CB 0.518 7 residues pruned to eliminate duplicates Z: 7 6.576 1.431 0.547 0.869 1.000 1.000 CB 0.886 Z: 6 8.459 1.750 0.632 0.744 1.000 0.800 CB 1.065 6 residues pruned to eliminate duplicates Z: 6 5.052 1.889 0.070 0.584 0.800 0.600 N 1.289 Z: 11 7.670 1.855 0.189 0.501 0.800 0.600 CB 1.373 Z: 6 2.465 1.590 0.228 0.417 0.600 0.400 CB 1.026 6 1.977 1.812 0.073 0.640 0.800 0.600 CB 0.498 ? Z: 8 7.215 1.932 0.544 0.332 0.714 0.571 N 1.538 Z: 6 3.197 1.663 0.405 0.295 0.600 0.400 CB 1.282 Z: 15 8.511 1.833 0.330 0.347 0.857 0.357 CB 1.286 15 residues pruned to eliminate duplicates Z: 6 3.133 1.243 0.690 0.707 0.800 0.600 N 0.690 Z: 23 11.478 2.006 0.431 0.448 0.773 0.455 CB 1.164 24 residues pruned to eliminate duplicates Z: 8 10.098 1.774 0.335 0.798 1.000 0.571 CB 1.241 7 1.731 1.482 0.523 0.291 0.667 0.333 CB 0.594 ? Z: 6 6.884 1.797 0.735 0.483 1.000 0.600 CB 1.005 8 residues pruned to eliminate duplicates Z: 39 15.036 1.915 0.402 0.460 0.842 0.500 CB 1.123 31 residues pruned to eliminate duplicates Z: 31 13.569 1.956 0.326 0.449 0.933 0.600 CB 1.079 31 residues pruned to eliminate duplicates Z: 6 5.447 1.796 0.394 0.781 0.800 0.800 CB 0.949 Z: 11 4.963 1.459 0.460 0.523 0.700 0.400 N 1.029 10 residues pruned to eliminate duplicates Z: 7 6.586 1.923 -0.072 0.528 1.000 0.333 N 1.466 Z: 6 3.873 1.825 -0.025 0.621 1.000 0.400 CB 0.869 6 residues pruned to eliminate duplicates Z: 23 10.823 1.823 0.257 0.448 0.864 0.409 CB 1.230 21 residues pruned to eliminate duplicates Z: 17 6.748 1.793 0.243 0.375 0.750 0.375 CB 1.153 14 residues pruned to eliminate duplicates Z: 15 5.627 1.776 0.198 0.365 0.714 0.500 CB 1.144 11 residues pruned to eliminate duplicates Z: 9 7.522 1.573 0.478 0.751 1.000 0.750 CB 0.915 8 residues pruned to eliminate duplicates Z: 11 3.548 1.306 0.857 0.225 0.700 0.300 CB 0.911 Z: 8 4.342 1.541 0.201 0.413 0.857 0.429 N 1.133 8 residues pruned to eliminate duplicates Z: 10 4.553 1.718 0.101 0.367 0.778 0.222 CB 1.190 10 residues pruned to eliminate duplicates Z: 21 9.876 1.954 0.218 0.475 0.950 0.600 CB 1.001 21 residues pruned to eliminate duplicates 6 1.890 1.277 0.129 0.288 0.800 0.400 CB 0.930 ? Z: 7 5.075 1.592 0.681 0.374 0.667 0.333 C 1.328 Z: 6 2.840 2.115 0.244 0.777 0.800 0.400 CB 0.472 5 residues pruned to eliminate duplicates Z: 6 3.997 1.701 0.075 0.847 1.000 0.800 CB 0.726 6 residues pruned to eliminate duplicates Z: 11 4.069 1.741 0.539 0.239 0.700 0.400 CB 0.929 8 residues pruned to eliminate duplicates Z: 9 5.306 1.665 0.256 0.585 1.000 0.750 CB 0.827 8 residues pruned to eliminate duplicates 6 1.152 1.317 0.014 0.281 0.800 0.400 N 0.617 ? Z: 9 2.611 1.696 0.220 0.170 0.625 0.500 CB 1.066 Z: 6 4.759 1.645 0.210 0.814 0.800 0.600 CB 1.018 Z: 6 7.582 1.715 0.371 0.854 1.000 1.000 CB 1.066 12 residues pruned to eliminate duplicates Z: 23 13.490 1.999 0.532 0.447 0.909 0.545 CB 1.091 23 residues pruned to eliminate duplicates Z: 11 6.463 1.638 0.489 0.424 0.700 0.300 N 1.296 Z: 12 6.150 1.858 0.418 0.434 0.818 0.636 CB 0.922 12 residues pruned to eliminate duplicates Z: 7 3.378 1.514 0.491 0.412 0.833 0.500 CB 0.804 Z: 8 6.975 1.735 0.624 0.654 0.857 0.571 CB 0.945 Z: 18 5.544 1.770 0.258 0.244 0.765 0.412 CB 1.061 18 residues pruned to eliminate duplicates 6 1.323 1.410 0.688 0.699 1.000 0.600 CB 0.207 ? Z: 7 5.099 1.473 0.595 0.354 0.833 0.500 CB 1.245 Z: 9 2.727 1.382 0.874 0.283 0.625 0.250 CB 0.760 Z: 14 6.459 1.537 0.484 0.350 1.000 0.462 N 0.924 Z: 6 4.776 1.717 0.399 0.630 0.800 0.600 CB 0.984 Z: 8 3.164 1.736 0.859 0.315 0.571 0.571 CB 0.795 Z: 13 8.343 1.852 0.658 0.440 0.917 0.417 CB 0.910 14 residues pruned to eliminate duplicates Z: 11 5.501 1.747 0.445 0.427 0.800 0.600 CB 0.929 Z: 10 5.277 1.648 0.352 0.249 0.778 0.333 CB 1.354 10 residues pruned to eliminate duplicates Z: 6 2.417 1.467 0.786 0.144 0.600 0.600 CB 1.068 6 residues pruned to eliminate duplicates 6 1.709 1.587 0.095 0.448 0.600 0.200 CB 0.773 ? Z: 6 4.646 1.476 0.985 0.446 0.800 0.800 CB 0.937 Z: 6 8.622 1.816 0.323 0.797 0.800 0.600 O 1.547 6 residues pruned to eliminate duplicates Z: 7 4.005 1.616 0.387 0.491 0.833 0.167 CB 0.883 Z: 9 4.580 1.825 0.101 0.485 0.875 0.625 CB 0.935 Z: 14 4.210 1.731 0.579 0.552 0.923 0.538 CB 0.440 14 residues pruned to eliminate duplicates Z: 6 6.208 1.640 0.762 0.694 0.800 0.400 CB 1.006 Z: 7 2.829 1.695 0.094 0.554 0.833 0.667 CB 0.709 Z: 7 3.036 1.380 0.711 0.517 0.667 0.333 O 0.774 Z: 7 4.180 1.351 0.483 0.397 1.000 0.667 N 0.950 Z: 8 3.474 1.493 0.250 0.346 0.857 0.286 CB 0.971 Z: 12 8.962 1.685 0.342 0.807 0.909 0.545 CB 1.006 11 residues pruned to eliminate duplicates Z: 11 9.261 1.876 0.565 0.551 0.900 0.700 CB 1.054 11 residues pruned to eliminate duplicates Z: 16 6.104 1.800 0.636 0.150 0.667 0.400 N 1.235 16 residues pruned to eliminate duplicates Z: 8 10.042 1.801 0.575 0.859 0.857 0.857 CB 1.149 8 residues pruned to eliminate duplicates Z: 6 4.376 1.525 0.558 0.576 0.800 0.400 CB 0.957 Z: 6 5.274 1.848 -0.174 0.706 1.000 0.600 CB 1.282 Z: 8 15.482 2.056 0.644 0.606 1.000 0.571 CB 1.564 16 residues pruned to eliminate duplicates Z: 34 15.108 1.921 0.547 0.398 0.879 0.394 CB 1.121 32 residues pruned to eliminate duplicates Z: 7 2.689 1.302 0.629 0.351 0.833 0.667 CB 0.730 Z: 9 7.943 1.652 0.319 0.752 0.875 0.875 CB 1.176 6 1.094 1.273 0.325 0.371 0.400 0.400 N 0.832 ? Z: 10 4.891 1.646 0.428 0.430 0.667 0.444 CB 1.119 Z: 6 5.617 1.718 0.089 0.863 1.000 0.800 CB 0.984 7 residues pruned to eliminate duplicates Z: 6 7.059 1.707 0.364 0.696 1.000 0.400 CB 1.134 Z: 7 3.206 1.467 0.805 0.312 0.667 0.500 CB 0.914 7 1.880 1.662 0.209 0.324 0.833 0.500 CB 0.557 ? Z: 7 2.461 1.815 -0.002 0.375 0.667 0.667 CB 0.950 7 residues pruned to eliminate duplicates Z: 10 7.470 1.726 0.772 0.463 0.778 0.556 CB 1.086 10 residues pruned to eliminate duplicates Z: 6 2.735 1.320 0.316 0.387 0.800 0.600 CB 0.992 Z: 9 6.244 1.696 0.027 0.452 0.875 0.500 CB 1.521 8 residues pruned to eliminate duplicates Z: 7 2.407 1.419 0.257 0.485 0.833 0.167 CB 0.672 Z: 7 4.651 1.227 0.311 0.749 1.000 1.000 CB 0.944 Z: 6 3.961 1.663 0.491 0.491 0.600 0.400 CB 1.201 Z: 20 15.978 1.884 0.359 0.786 1.000 0.842 CB 1.113 20 residues pruned to eliminate duplicates Z: 9 6.153 1.778 0.711 0.513 0.750 0.750 N 0.941 9 residues pruned to eliminate duplicates Z: 14 7.987 2.017 0.107 0.326 0.923 0.385 CB 1.301 14 residues pruned to eliminate duplicates 6 1.909 1.312 0.311 0.518 0.800 0.400 CB 0.610 ? Z: 6 2.533 1.561 0.573 0.415 0.600 0.600 CB 0.841 Z: 7 3.702 1.700 0.037 0.606 0.500 0.500 CB 1.551 Z: 10 6.086 2.032 -0.011 0.454 0.889 0.556 CB 1.189 14 residues pruned to eliminate duplicates Z: 12 7.010 1.630 0.526 0.444 0.727 0.545 N 1.238 12 residues pruned to eliminate duplicates Z: 6 5.525 1.400 0.688 0.360 1.000 0.600 N 1.216 6 1.301 1.278 0.397 0.450 0.400 0.200 CB 0.858 ? Z: 16 12.995 1.860 0.318 0.704 1.000 0.600 CB 1.136 13 residues pruned to eliminate duplicates Z: 6 3.153 1.341 0.466 0.638 0.800 0.600 CB 0.788 Z: 17 8.756 1.922 0.490 0.510 0.938 0.625 CB 0.808 17 residues pruned to eliminate duplicates Z: 9 3.340 1.852 0.192 0.268 0.875 0.500 CB 0.796 9 residues pruned to eliminate duplicates 7 1.846 1.244 -0.048 0.223 1.000 0.667 N 0.879 ? Z: 10 5.005 1.578 0.415 0.602 0.667 0.667 CB 1.017 10 residues pruned to eliminate duplicates Z: 6 4.604 2.069 -0.142 0.417 1.000 0.600 CB 1.264 Z: 6 2.498 1.616 0.121 0.443 0.600 0.200 CB 1.091 Z: 7 4.059 1.608 0.771 0.345 1.000 0.500 CB 0.689 Z: 8 3.646 1.559 0.111 0.604 1.000 0.286 CB 0.721 Z: 10 4.493 1.577 0.067 0.536 0.778 0.444 O 1.105 Z: 12 12.637 1.593 0.609 0.766 0.909 0.636 CB 1.292 6 residues pruned to eliminate duplicates 6 1.064 1.396 0.269 0.200 0.400 0.200 N 0.959 ? Z: 6 2.660 1.324 0.325 0.269 1.000 0.400 C 0.882 9 1.958 1.455 0.307 0.383 0.625 0.500 CB 0.659 ? Z: 7 3.572 1.779 0.166 0.281 0.667 0.167 N 1.350 Z: 10 4.949 1.317 0.462 0.730 0.778 0.556 CB 0.895 8 residues pruned to eliminate duplicates Z: 7 4.108 1.269 0.617 0.444 0.833 0.667 O 1.039 Z: 17 3.619 1.586 0.593 0.193 0.500 0.250 CB 1.033 Z: 6 3.379 1.662 -0.056 0.457 1.000 0.800 CB 1.007 Z: 9 3.673 1.701 0.653 0.371 0.625 0.500 CB 0.848 Z: 12 4.184 1.669 0.538 0.365 0.727 0.455 CB 0.782 Z: 10 2.828 1.517 -0.096 0.409 0.778 0.444 CB 0.973 8 residues pruned to eliminate duplicates Z: 6 3.831 1.478 0.238 0.438 0.800 0.600 CB 1.247 Z: 14 8.150 1.571 0.596 0.555 0.769 0.385 CB 1.111 14 residues pruned to eliminate duplicates Z: 16 7.462 1.788 0.411 0.372 0.667 0.400 CB 1.314 22 residues pruned to eliminate duplicates Z: 10 6.106 1.970 0.434 0.335 0.778 0.444 CB 1.110 10 residues pruned to eliminate duplicates 6 1.902 1.304 0.004 0.377 0.800 0.600 CB 0.925 ? Z: 7 4.312 1.543 0.541 0.607 0.833 0.333 CB 0.803 Z: 9 2.708 1.439 0.061 0.267 0.875 0.375 CB 0.934 Z: 6 4.147 1.555 0.083 0.373 1.000 0.400 CB 1.261 Z: 12 3.473 1.466 0.459 0.342 0.636 0.455 N 0.914 6 1.730 1.353 0.147 0.288 0.800 0.400 CB 0.791 ? 6 1.710 1.501 -0.153 0.309 0.800 0.400 CB 0.931 ? Z: 13 3.154 1.436 0.457 0.252 0.667 0.250 CB 0.868 Z: 11 8.204 1.576 0.360 0.487 1.000 0.600 CB 1.227 11 residues pruned to eliminate duplicates Z: 6 2.194 1.405 0.089 0.332 0.800 0.600 CB 0.963 Z: 8 2.797 1.362 0.482 0.252 0.714 0.286 CB 0.975 Z: 8 4.915 1.470 0.515 0.597 0.857 0.286 CB 0.887 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 10.379 2.066 0.229 0.672 0.857 0.571 CB 1.538 22 residues pruned to eliminate duplicates Z: 6 4.910 1.469 0.691 0.450 0.800 0.600 N 1.163 6 residues pruned to eliminate duplicates Z: 12 5.219 1.683 0.168 0.430 0.818 0.364 N 1.052 12 residues pruned to eliminate duplicates Z: 8 8.984 2.043 0.239 0.656 0.857 0.714 N 1.355 11 residues pruned to eliminate duplicates Z: 7 4.532 1.677 0.238 0.699 0.667 0.333 CB 1.115 4 residues pruned to eliminate duplicates Z: 9 7.093 1.843 0.423 0.698 0.500 0.500 CB 1.596 9 residues pruned to eliminate duplicates Z: 11 7.713 2.039 -0.087 0.810 0.700 0.200 N 1.429 28 residues pruned to eliminate duplicates Z: 11 14.305 2.037 0.353 0.715 0.900 0.400 CB 1.500 13 residues pruned to eliminate duplicates Z: 10 13.451 1.940 0.450 0.884 0.889 0.556 CB 1.295 10 residues pruned to eliminate duplicates Z: 9 12.091 2.111 0.128 0.756 0.875 0.750 N 1.632 9 residues pruned to eliminate duplicates Z: 12 4.789 1.963 0.281 0.270 0.636 0.182 CB 1.172 12 residues pruned to eliminate duplicates Z: 13 7.955 1.821 0.482 0.594 0.667 0.417 N 1.166 13 residues pruned to eliminate duplicates Z: 15 11.844 2.008 0.496 0.561 0.714 0.214 CB 1.391 15 residues pruned to eliminate duplicates Z: 12 9.464 2.030 0.366 0.524 0.818 0.455 N 1.229 12 residues pruned to eliminate duplicates Z: 14 10.320 1.833 0.336 0.590 0.923 0.462 CB 1.162 14 residues pruned to eliminate duplicates Z: 13 8.234 1.894 0.430 0.526 0.667 0.250 N 1.283 13 residues pruned to eliminate duplicates Z: 13 7.740 1.724 0.634 0.488 0.667 0.250 N 1.204 13 residues pruned to eliminate duplicates Z: 12 9.509 1.848 0.494 0.623 0.727 0.455 CB 1.271 12 residues pruned to eliminate duplicates Z: 17 5.344 1.675 0.543 0.304 0.500 0.188 CB 1.286 17 residues pruned to eliminate duplicates Z: 9 4.180 1.404 0.789 0.234 0.750 0.375 C 1.068 7 residues pruned to eliminate duplicates Z: 10 10.563 1.807 0.376 0.680 0.778 0.444 N 1.543 10 residues pruned to eliminate duplicates Z: 13 19.923 1.818 0.693 0.776 0.917 0.500 CB 1.598 12 residues pruned to eliminate duplicates Z: 9 12.388 1.925 0.286 0.804 1.000 0.500 CB 1.357 9 residues pruned to eliminate duplicates Z: 11 5.920 1.714 0.315 0.389 0.700 0.500 CB 1.335 11 residues pruned to eliminate duplicates Z: 9 10.702 1.950 0.490 0.600 0.750 0.625 CB 1.578 9 residues pruned to eliminate duplicates Z: 11 9.215 1.887 0.677 0.548 0.700 0.500 CB 1.256 11 residues pruned to eliminate duplicates Z: 11 9.481 1.833 0.511 0.595 0.800 0.500 CB 1.236 11 residues pruned to eliminate duplicates Z: 10 5.110 1.804 0.312 0.524 0.556 0.333 N 1.265 10 residues pruned to eliminate duplicates Z: 11 9.789 1.765 0.719 0.636 0.700 0.100 N 1.283 11 residues pruned to eliminate duplicates Z: 6 5.023 1.309 1.185 0.634 0.800 0.400 N 0.865 Z: 7 4.994 1.625 0.322 0.335 0.833 0.167 N 1.364 7 residues pruned to eliminate duplicates Z: 6 3.546 1.579 0.203 0.337 0.800 0.600 CA 1.247 Z: 7 3.386 1.478 0.280 0.209 0.833 0.333 N 1.237 7 residues pruned to eliminate duplicates Z: 6 3.272 1.610 0.640 0.339 0.600 0.200 CB 1.101 Z: 8 4.906 1.645 0.584 0.522 0.857 0.571 CB 0.813 Z: 7 4.691 1.766 0.713 0.517 0.833 0.667 CB 0.747 7 residues pruned to eliminate duplicates Z: 7 5.609 1.757 0.445 0.498 0.833 0.667 CB 1.085 7 residues pruned to eliminate duplicates Z: 8 5.310 1.665 0.543 0.364 0.857 0.286 CB 1.055 8 residues pruned to eliminate duplicates Z: 7 5.038 1.395 0.643 0.502 1.000 0.167 CB 0.896 5 residues pruned to eliminate duplicates Z: 9 10.255 1.864 0.145 0.818 1.000 0.875 CB 1.289 9 residues pruned to eliminate duplicates Z: 6 9.163 1.969 0.344 0.512 1.000 0.600 N 1.529 6 residues pruned to eliminate duplicates Z: 9 12.685 1.902 0.455 0.680 1.000 0.375 CB 1.373 10 residues pruned to eliminate duplicates Z: 9 11.027 1.868 0.405 0.681 1.000 0.500 CB 1.258 9 residues pruned to eliminate duplicates Z: 10 6.148 1.697 0.249 0.519 0.889 0.444 CB 1.067 10 residues pruned to eliminate duplicates 6 1.147 1.445 0.511 0.466 1.000 0.400 CB 0.243 ? Z: 7 8.084 1.736 0.411 0.811 0.833 0.500 CB 1.233 9 residues pruned to eliminate duplicates Z: 7 9.594 1.795 0.265 0.766 1.000 0.833 CB 1.362 6 residues pruned to eliminate duplicates Z: 9 9.799 1.675 0.499 0.728 0.875 0.750 CB 1.284 8 residues pruned to eliminate duplicates Z: 9 5.762 1.429 0.486 0.771 1.000 0.750 CB 0.754 9 residues pruned to eliminate duplicates Z: 8 9.003 1.592 0.517 0.622 1.000 0.571 CB 1.255 8 residues pruned to eliminate duplicates Z: 7 4.438 1.329 1.003 0.614 0.667 0.333 CB 0.917 6 residues pruned to eliminate duplicates Z: 10 8.450 1.597 0.552 0.651 0.889 0.444 N 1.111 9 residues pruned to eliminate duplicates Z: 11 6.816 1.585 0.193 0.773 0.900 0.900 CB 0.995 11 residues pruned to eliminate duplicates Z: 6 5.692 1.558 0.501 0.579 1.000 0.600 CB 1.008 Z: 6 3.213 1.412 0.416 0.625 0.800 0.600 CA 0.798 6 residues pruned to eliminate duplicates Z: 7 2.880 1.692 -0.002 0.421 1.000 0.333 CB 0.756 7 residues pruned to eliminate duplicates Z: 6 7.926 1.868 0.346 0.849 1.000 1.000 CB 1.045 6 residues pruned to eliminate duplicates Z: 6 3.227 1.139 0.692 0.521 0.800 0.400 N 0.918 Z: 8 10.253 2.117 0.118 0.792 1.000 0.714 CB 1.267 10 residues pruned to eliminate duplicates Z: 10 12.993 1.880 0.530 0.730 1.000 0.778 CB 1.224 8 residues pruned to eliminate duplicates Z: 10 10.542 2.026 0.219 0.705 0.889 0.778 CB 1.328 10 residues pruned to eliminate duplicates Z: 15 7.226 1.829 0.368 0.401 0.786 0.429 CB 1.090 15 residues pruned to eliminate duplicates Z: 9 9.078 2.164 0.076 0.682 1.000 0.750 CB 1.166 9 residues pruned to eliminate duplicates Z: 10 6.401 2.033 -0.003 0.629 0.778 0.778 CB 1.199 10 residues pruned to eliminate duplicates Z: 11 10.438 2.033 0.166 0.709 0.900 0.900 CB 1.279 11 residues pruned to eliminate duplicates Z: 13 7.536 1.889 0.396 0.546 0.833 0.500 CB 0.947 13 residues pruned to eliminate duplicates Z: 11 10.974 2.002 0.396 0.655 0.900 0.600 CB 1.195 11 residues pruned to eliminate duplicates Z: 7 3.348 1.545 0.213 0.520 0.833 0.500 CB 0.858 Z: 7 4.377 1.598 0.309 0.681 1.000 0.833 CB 0.723 8 residues pruned to eliminate duplicates Z: 7 9.142 1.583 0.519 0.850 1.000 0.500 CB 1.150 6 residues pruned to eliminate duplicates Z: 7 7.469 1.516 0.361 0.796 1.000 0.667 CB 1.140 7 residues pruned to eliminate duplicates Z: 7 12.602 1.900 0.666 0.753 1.000 0.667 CB 1.297 7 residues pruned to eliminate duplicates Z: 8 9.126 1.879 0.442 0.778 1.000 0.714 CB 0.996 8 residues pruned to eliminate duplicates Z: 7 7.175 1.788 0.523 0.654 0.833 0.500 N 1.119 7 residues pruned to eliminate duplicates Z: 8 6.616 1.657 0.429 0.824 1.000 0.857 CB 0.798 8 residues pruned to eliminate duplicates Z: 7 2.849 1.425 0.820 0.551 0.667 0.167 CB 0.640 7 residues pruned to eliminate duplicates Z: 9 5.016 1.517 0.555 0.598 0.750 0.125 CB 0.913 Z: 8 5.282 1.446 1.093 0.747 0.714 0.571 CB 0.741 7 residues pruned to eliminate duplicates Z: 8 4.994 1.457 1.053 0.747 0.714 0.571 CB 0.708 8 residues pruned to eliminate duplicates Z: 11 10.025 1.729 0.679 0.741 0.900 0.500 CB 0.978 21 residues pruned to eliminate duplicates Z: 9 5.534 1.343 0.304 0.771 0.875 0.500 CA 1.005 Z: 8 7.986 1.465 0.559 0.758 0.857 0.571 CB 1.226 8 residues pruned to eliminate duplicates Z: 8 5.679 1.584 0.134 0.530 0.857 0.429 CB 1.354 14 residues pruned to eliminate duplicates Z: 8 9.390 1.557 0.392 0.757 1.000 0.429 N 1.303 8 residues pruned to eliminate duplicates Z: 7 5.228 1.502 0.342 0.675 0.833 0.333 CA 1.081 7 residues pruned to eliminate duplicates Z: 7 5.118 1.603 0.429 0.351 0.833 0.500 CB 1.285 7 residues pruned to eliminate duplicates Z: 7 4.792 1.493 0.243 0.525 0.833 0.333 O 1.235 7 residues pruned to eliminate duplicates Z: 8 3.533 1.805 0.257 0.093 0.714 0.286 CB 1.388 8 residues pruned to eliminate duplicates Z: 8 3.919 1.751 0.151 0.244 0.714 0.286 CB 1.384 8 residues pruned to eliminate duplicates Z: 6 3.328 1.912 0.057 0.311 0.600 0.200 CB 1.514 6 residues pruned to eliminate duplicates Z: 13 4.882 1.696 0.315 0.208 0.750 0.417 O 1.190 13 residues pruned to eliminate duplicates Z: 13 8.035 1.774 0.595 0.419 0.667 0.583 CB 1.339 13 residues pruned to eliminate duplicates Z: 10 8.261 1.618 0.552 0.399 0.889 0.333 CB 1.371 10 residues pruned to eliminate duplicates Z: 22 10.954 1.746 0.526 0.443 0.810 0.619 N 1.175 26 residues pruned to eliminate duplicates Z: 13 8.095 1.654 0.344 0.762 0.833 0.667 CB 0.999 12 residues pruned to eliminate duplicates Z: 11 8.628 1.742 0.226 0.840 0.900 0.900 CB 1.059 11 residues pruned to eliminate duplicates Z: 12 10.632 1.720 0.338 0.854 1.000 0.636 CB 1.029 13 residues pruned to eliminate duplicates Z: 8 5.219 1.535 0.221 0.796 0.857 0.714 CB 0.947 8 residues pruned to eliminate duplicates Z: 12 5.671 1.635 0.320 0.363 0.818 0.091 CB 1.122 12 residues pruned to eliminate duplicates Z: 13 5.723 1.749 0.415 0.551 0.667 0.417 CB 0.953 13 residues pruned to eliminate duplicates Z: 12 8.225 1.724 0.390 0.741 0.909 0.727 CB 0.917 11 residues pruned to eliminate duplicates Z: 12 8.120 1.504 0.513 0.741 0.909 0.545 CB 0.954 11 residues pruned to eliminate duplicates Z: 11 8.919 1.660 0.431 0.855 0.900 0.600 CB 0.974 12 residues pruned to eliminate duplicates Z: 14 10.592 1.576 0.278 0.878 1.000 0.846 CB 1.059 13 residues pruned to eliminate duplicates Z: 12 7.826 1.495 0.415 0.781 0.909 0.455 CB 0.958 11 residues pruned to eliminate duplicates Z: 12 10.374 1.648 0.418 0.827 1.000 0.636 CB 1.008 12 residues pruned to eliminate duplicates Z: 8 5.464 1.794 0.352 0.474 1.000 0.571 CB 0.874 Z: 9 7.547 1.602 0.726 0.715 0.750 0.375 CB 1.059 9 residues pruned to eliminate duplicates Z: 12 8.757 1.655 0.217 0.636 0.909 0.455 CB 1.270 12 residues pruned to eliminate duplicates Z: 9 7.481 1.676 0.235 0.552 0.875 0.375 O 1.389 9 residues pruned to eliminate duplicates Z: 11 5.651 1.565 0.377 0.432 0.700 0.600 O 1.271 11 residues pruned to eliminate duplicates Z: 7 4.221 1.554 0.290 0.436 0.667 0.333 O 1.378 7 residues pruned to eliminate duplicates Z: 6 6.215 1.718 0.307 0.690 0.800 0.800 CA 1.301 6 residues pruned to eliminate duplicates Z: 15 11.357 1.533 0.643 0.538 0.929 0.500 CB 1.250 14 residues pruned to eliminate duplicates Z: 8 5.046 1.490 0.359 0.677 0.714 0.571 CB 1.121 8 residues pruned to eliminate duplicates Z: 8 4.778 1.503 0.720 0.514 0.714 0.429 CB 0.964 Z: 6 2.216 1.478 0.391 0.211 0.800 0.200 CB 0.848 Z: 7 4.898 1.526 0.219 0.482 0.833 0.667 CA 1.313 13 residues pruned to eliminate duplicates Z: 7 3.986 1.287 0.247 0.544 1.000 0.500 N 0.971 Z: 6 3.283 1.258 0.688 0.408 0.800 0.200 O 0.952 Z: 11 3.818 1.389 0.248 0.420 0.900 0.200 N 0.841 11 residues pruned to eliminate duplicates Z: 8 5.823 1.761 0.425 0.362 0.857 0.286 N 1.186 8 residues pruned to eliminate duplicates Z: 7 5.474 1.726 0.266 0.720 0.667 0.167 N 1.257 7 residues pruned to eliminate duplicates Z: 31 12.508 1.967 0.557 0.453 0.767 0.467 CB 1.020 32 residues pruned to eliminate duplicates Z: 7 7.775 1.653 0.436 0.836 0.833 0.333 O 1.201 7 residues pruned to eliminate duplicates Z: 28 16.475 2.008 0.628 0.498 0.926 0.481 CB 1.050 28 residues pruned to eliminate duplicates Z: 8 8.217 2.003 0.245 0.547 0.857 0.429 N 1.387 8 residues pruned to eliminate duplicates Z: 23 11.175 1.892 0.493 0.327 0.818 0.273 CB 1.247 30 residues pruned to eliminate duplicates Z: 6 3.794 1.538 0.634 0.302 0.800 0.800 N 1.051 6 residues pruned to eliminate duplicates Z: 18 9.515 1.942 0.305 0.339 0.882 0.235 CB 1.230 18 residues pruned to eliminate duplicates Z: 20 12.425 1.967 0.421 0.346 0.895 0.263 CB 1.347 20 residues pruned to eliminate duplicates Z: 32 14.026 1.924 0.399 0.430 0.871 0.452 CB 1.156 32 residues pruned to eliminate duplicates Z: 17 12.449 2.020 0.366 0.470 0.938 0.375 CB 1.241 17 residues pruned to eliminate duplicates Z: 31 15.101 1.963 0.627 0.459 0.900 0.533 CB 1.001 31 residues pruned to eliminate duplicates Z: 17 11.567 1.975 0.368 0.449 0.875 0.312 CB 1.289 17 residues pruned to eliminate duplicates Z: 17 13.130 2.078 0.613 0.566 0.938 0.625 CB 0.980 17 residues pruned to eliminate duplicates Z: 25 11.620 1.991 0.592 0.497 0.875 0.583 CB 0.858 25 residues pruned to eliminate duplicates Z: 16 12.347 1.895 0.813 0.567 0.933 0.667 CB 0.931 16 residues pruned to eliminate duplicates Z: 30 17.176 1.985 0.651 0.484 0.897 0.552 CB 1.104 30 residues pruned to eliminate duplicates Z: 14 11.763 1.908 0.852 0.596 1.000 0.615 CB 0.842 14 residues pruned to eliminate duplicates Z: 29 12.558 1.953 0.474 0.423 0.857 0.429 CB 1.042 29 residues pruned to eliminate duplicates Z: 11 9.330 1.973 0.742 0.549 0.900 0.600 CB 0.910 11 residues pruned to eliminate duplicates Z: 14 11.359 1.902 0.629 0.601 1.000 0.692 CB 0.923 14 residues pruned to eliminate duplicates Z: 13 5.112 1.838 0.303 0.379 0.917 0.583 CB 0.765 13 residues pruned to eliminate duplicates Z: 34 14.955 1.937 0.491 0.427 0.879 0.485 CB 1.107 34 residues pruned to eliminate duplicates Z: 31 16.396 1.997 0.486 0.525 0.900 0.533 CB 1.093 31 residues pruned to eliminate duplicates Z: 14 10.906 1.952 0.920 0.518 0.923 0.538 CB 0.859 14 residues pruned to eliminate duplicates Z: 10 3.453 1.819 0.197 0.501 0.889 0.333 CB 0.595 10 residues pruned to eliminate duplicates Z: 16 7.093 1.826 0.687 0.610 0.800 0.667 CB 0.669 16 residues pruned to eliminate duplicates Z: 15 7.169 1.905 0.377 0.442 0.929 0.571 CB 0.836 15 residues pruned to eliminate duplicates Z: 6 4.206 1.583 0.513 0.198 1.000 0.600 N 1.126 6 1.773 1.439 0.448 0.273 0.800 0.600 N 0.615 ? Z: 6 2.387 1.316 0.098 0.425 1.000 1.000 N 0.799 6 residues pruned to eliminate duplicates Z: 15 9.585 1.750 0.312 0.525 0.929 0.643 CB 1.172 15 residues pruned to eliminate duplicates Z: 16 9.103 1.783 0.169 0.465 0.867 0.600 CB 1.349 16 residues pruned to eliminate duplicates Z: 15 8.856 1.957 0.395 0.618 0.714 0.643 CB 1.085 15 residues pruned to eliminate duplicates Z: 15 9.076 1.769 0.433 0.315 0.857 0.429 N 1.369 15 residues pruned to eliminate duplicates Z: 15 5.892 1.808 0.232 0.298 0.857 0.429 CB 1.033 15 residues pruned to eliminate duplicates Z: 20 13.875 1.928 0.446 0.553 0.947 0.684 CB 1.144 20 residues pruned to eliminate duplicates Z: 29 16.418 1.858 0.264 0.482 0.964 0.643 CB 1.396 40 residues pruned to eliminate duplicates Z: 12 17.672 2.009 0.705 0.785 1.000 0.818 CB 1.210 12 residues pruned to eliminate duplicates Z: 22 16.330 1.969 0.226 0.636 1.000 0.667 CB 1.300 22 residues pruned to eliminate duplicates Z: 9 16.629 2.163 0.562 0.854 1.000 0.750 CB 1.285 9 residues pruned to eliminate duplicates Z: 24 11.092 1.843 0.220 0.526 0.826 0.652 CB 1.214 24 residues pruned to eliminate duplicates Z: 19 13.987 1.921 0.620 0.669 0.944 0.611 CB 0.959 19 residues pruned to eliminate duplicates Z: 20 11.805 1.913 0.509 0.571 0.789 0.421 CB 1.110 20 residues pruned to eliminate duplicates Z: 24 18.648 1.922 0.446 0.673 0.913 0.696 CB 1.307 24 residues pruned to eliminate duplicates Z: 19 11.451 1.783 0.523 0.722 0.833 0.611 CB 0.975 19 residues pruned to eliminate duplicates Z: 23 15.502 1.777 0.729 0.613 0.909 0.591 CB 1.063 23 residues pruned to eliminate duplicates Z: 20 16.710 1.865 0.563 0.632 1.000 0.684 CB 1.162 20 residues pruned to eliminate duplicates Z: 19 19.123 1.925 0.772 0.861 0.944 0.722 CB 1.028 19 residues pruned to eliminate duplicates Z: 6 8.562 1.722 0.479 0.618 1.000 0.800 CB 1.345 6 residues pruned to eliminate duplicates Z: 24 18.154 1.915 0.632 0.594 0.957 0.565 CB 1.157 24 residues pruned to eliminate duplicates Z: 31 16.188 1.897 0.434 0.536 0.933 0.567 CB 1.124 31 residues pruned to eliminate duplicates Z: 21 20.097 1.986 0.560 0.504 0.900 0.500 CB 1.605 21 residues pruned to eliminate duplicates Z: 6 8.151 1.723 0.579 0.604 1.000 0.800 CB 1.214 302 residues left after pruning, divided into chains as follows: A: 11 B: 11 C: 13 D: 6 E: 7 F: 7 G: 19 H: 8 I: 10 J: 9 K: 11 L: 7 M: 10 N: 7 O: 9 P: 9 Q: 28 R: 16 S: 8 T: 13 U: 9 V: 41 W: 33 CC for partial structure against native data = 15.89 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.490, Connect. = 0.685 for dens.mod. cycle 1 = 0.300, Contrast = 0.559, Connect. = 0.706 for dens.mod. cycle 2 = 0.300, Contrast = 0.597, Connect. = 0.736 for dens.mod. cycle 3 = 0.300, Contrast = 0.590, Connect. = 0.742 for dens.mod. cycle 4 = 0.300, Contrast = 0.586, Connect. = 0.747 for dens.mod. cycle 5 = 0.300, Contrast = 0.583, Connect. = 0.750 for dens.mod. cycle 6 = 0.300, Contrast = 0.581, Connect. = 0.753 for dens.mod. cycle 7 = 0.300, Contrast = 0.580, Connect. = 0.756 for dens.mod. cycle 8 = 0.300, Contrast = 0.579, Connect. = 0.758 for dens.mod. cycle 9 = 0.300, Contrast = 0.577, Connect. = 0.759 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3102 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 683 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 18.150 2.080 0.382 0.925 1.000 1.000 CB 1.477 B: 11 18.388 2.271 0.401 0.809 1.000 0.900 CB 1.396 10 residues pruned to eliminate duplicates C: 18 11.058 1.942 0.446 0.409 0.765 0.412 CB 1.373 11 residues pruned to eliminate duplicates D: 21 14.581 1.969 0.131 0.819 1.000 0.900 CB 1.111 11 residues pruned to eliminate duplicates E: 6 8.016 1.780 0.383 0.819 1.000 0.800 CB 1.104 F: 9 9.787 2.144 0.347 0.449 0.750 0.375 CB 1.684 G: 11 19.566 2.299 0.329 0.860 1.000 1.000 CB 1.488 11 residues pruned to eliminate duplicates H: 7 6.792 1.767 0.308 0.563 1.000 0.500 CB 1.128 I: 9 7.339 1.967 0.204 0.567 1.000 0.875 CB 1.027 J: 21 14.735 1.869 0.413 0.877 0.900 0.850 CB 1.007 21 residues pruned to eliminate duplicates K: 9 5.450 1.846 0.207 0.865 0.875 0.625 CB 0.724 L: 6 5.825 1.777 0.180 0.544 0.800 0.400 CB 1.487 M: 7 3.791 1.816 0.274 0.412 0.667 0.500 CB 1.101 N: 6 4.239 1.671 0.651 0.317 0.800 0.400 CB 1.052 O: 15 4.019 1.785 -0.153 0.398 0.786 0.286 CB 1.007 P: 7 4.196 1.985 0.099 0.471 0.833 0.500 CB 0.971 Q: 8 4.657 2.032 0.385 0.719 0.857 0.857 CB 0.598 R: 7 2.561 1.879 0.346 0.577 1.000 0.500 CB 0.384 S: 7 4.707 1.547 0.421 0.529 0.667 0.500 C 1.275 T: 8 7.886 2.031 -0.051 0.888 1.000 0.857 CB 1.114 U: 21 13.388 1.970 0.216 0.828 0.850 0.800 CB 1.107 21 residues pruned to eliminate duplicates V: 10 8.465 1.993 0.575 0.851 1.000 0.778 CB 0.665 6 residues pruned to eliminate duplicates W: 8 4.903 1.626 0.396 0.433 0.857 0.429 CB 1.021 X: 10 7.548 1.751 0.147 0.873 1.000 0.667 CB 0.913 8 residues pruned to eliminate duplicates Y: 8 5.459 1.710 -0.131 0.755 1.000 0.857 CB 1.105 7 residues pruned to eliminate duplicates 6 1.438 1.363 0.054 0.277 1.000 0.400 CB 0.576 ? Z: 6 5.723 1.994 0.373 0.487 0.800 0.600 CB 1.183 6 residues pruned to eliminate duplicates Z: 9 9.719 1.877 0.485 0.542 1.000 0.500 CB 1.183 Z: 19 12.945 1.805 0.574 0.759 0.778 0.611 CB 1.097 7 residues pruned to eliminate duplicates Z: 11 11.316 2.168 0.223 0.837 1.000 0.900 CB 1.009 11 residues pruned to eliminate duplicates Z: 9 3.866 1.638 0.666 0.412 0.500 0.250 N 1.099 Z: 9 3.147 1.616 0.346 0.304 0.500 0.375 O 1.273 Z: 6 8.691 2.067 0.247 0.451 1.000 0.400 CB 1.585 Z: 10 8.829 1.925 0.135 0.770 1.000 0.667 CB 1.060 8 residues pruned to eliminate duplicates Z: 11 5.976 1.810 0.160 0.470 0.800 0.600 CB 1.160 Z: 21 15.843 1.869 0.507 0.866 0.900 0.800 CB 1.023 21 residues pruned to eliminate duplicates Z: 9 4.536 1.760 0.719 0.312 0.500 0.375 N 1.306 9 residues pruned to eliminate duplicates Z: 8 9.786 2.100 0.477 0.822 1.000 0.714 CB 0.902 Z: 7 6.580 1.376 0.325 0.840 1.000 0.833 CB 1.100 Z: 14 7.407 1.747 0.210 0.423 0.846 0.462 CB 1.244 Z: 9 6.100 1.720 0.325 0.547 0.875 0.625 CB 1.033 7 residues pruned to eliminate duplicates Z: 8 6.404 1.971 -0.026 0.852 1.000 0.714 CB 0.932 8 residues pruned to eliminate duplicates Z: 20 7.155 1.766 0.381 0.298 0.789 0.474 CB 1.069 11 residues pruned to eliminate duplicates Z: 7 7.957 1.924 0.479 0.465 0.833 0.333 N 1.420 Z: 8 6.301 2.004 -0.072 0.835 0.857 0.857 CB 1.118 8 residues pruned to eliminate duplicates Z: 11 10.212 1.786 0.501 0.653 0.800 0.700 CB 1.306 Z: 10 6.216 1.550 0.274 0.760 0.778 0.556 CB 1.070 Z: 9 5.442 1.809 -0.155 0.835 0.875 0.750 CB 1.077 10 residues pruned to eliminate duplicates Z: 18 8.383 1.810 0.473 0.783 0.765 0.647 CB 0.777 10 residues pruned to eliminate duplicates Z: 7 13.068 1.799 0.383 0.862 1.000 1.000 N 1.574 4 residues pruned to eliminate duplicates Z: 7 4.083 1.648 -0.009 0.767 1.000 0.500 CB 0.805 Z: 6 8.885 1.836 0.434 0.742 1.000 1.000 CB 1.214 Z: 9 7.242 1.792 0.465 0.505 0.750 0.500 CB 1.294 Z: 8 5.695 2.123 -0.079 0.454 0.857 0.429 CB 1.346 8 residues pruned to eliminate duplicates Z: 6 5.393 1.613 0.522 0.548 0.800 0.600 CB 1.172 6 0.958 1.868 -0.478 0.595 0.800 0.600 CB 0.502 ? Z: 7 3.452 1.703 0.437 0.729 0.833 0.667 CB 0.562 Z: 11 10.819 1.963 0.450 0.390 0.900 0.600 N 1.502 11 residues pruned to eliminate duplicates Z: 14 7.485 1.913 0.558 0.269 0.769 0.308 N 1.178 15 residues pruned to eliminate duplicates Z: 9 7.087 1.729 0.130 0.625 1.000 0.500 CB 1.140 6 residues pruned to eliminate duplicates 8 1.779 1.532 -0.057 0.208 0.714 0.286 CB 0.919 ? Z: 8 10.628 2.054 0.388 0.627 1.000 0.714 CB 1.250 8 residues pruned to eliminate duplicates Z: 15 9.550 1.922 0.380 0.423 0.929 0.429 CB 1.123 13 residues pruned to eliminate duplicates Z: 8 5.279 1.748 -0.084 0.771 1.000 0.714 CB 0.981 Z: 7 7.013 1.551 0.459 0.638 1.000 0.833 CB 1.112 6 residues pruned to eliminate duplicates Z: 8 2.790 1.427 0.248 0.324 0.714 0.429 CB 1.006 Z: 11 3.887 1.682 0.297 0.172 0.700 0.400 O 1.199 Z: 7 4.405 1.689 0.477 0.331 0.667 0.500 CB 1.301 7 residues pruned to eliminate duplicates Z: 6 2.060 1.536 0.172 0.408 0.800 0.400 N 0.704 Z: 9 5.932 1.789 0.721 0.337 0.625 0.250 CB 1.301 Z: 10 2.294 1.386 0.321 0.197 0.667 0.444 CB 0.899 7 residues pruned to eliminate duplicates Z: 6 2.249 1.581 0.349 0.298 0.600 0.400 CB 0.985 Z: 6 5.952 1.646 0.428 0.779 0.800 0.600 N 1.107 7 1.673 1.619 -0.283 0.650 0.833 0.500 CB 0.614 ? Z: 7 8.160 1.839 0.199 0.722 1.000 0.833 CB 1.236 8 residues pruned to eliminate duplicates Z: 11 4.503 1.404 0.638 0.502 0.700 0.300 O 0.883 11 residues pruned to eliminate duplicates Z: 10 11.250 1.739 0.377 0.751 1.000 0.778 CB 1.252 Z: 8 3.247 1.488 0.345 0.466 0.714 0.286 O 0.889 Z: 12 8.686 1.850 0.102 0.554 0.909 0.636 CB 1.340 Z: 9 6.520 1.775 0.167 0.499 0.750 0.375 N 1.486 17 residues pruned to eliminate duplicates Z: 20 19.675 1.959 0.607 0.873 0.947 0.789 CB 1.102 30 residues pruned to eliminate duplicates Z: 6 3.023 1.504 0.638 0.419 0.800 0.600 CB 0.747 Z: 9 5.889 1.833 0.413 0.356 0.625 0.375 CB 1.502 Z: 7 3.061 1.594 -0.119 0.700 0.833 0.667 CB 0.890 Z: 9 7.047 1.740 0.615 0.419 0.750 0.375 N 1.287 12 residues pruned to eliminate duplicates Z: 10 9.483 1.809 0.132 0.657 1.000 0.778 N 1.334 Z: 8 7.438 1.959 0.053 0.633 0.857 0.714 CB 1.404 8 residues pruned to eliminate duplicates Z: 8 5.691 1.718 0.562 0.775 0.714 0.571 CB 0.880 6 residues pruned to eliminate duplicates Z: 21 14.631 1.889 0.550 0.841 0.900 0.600 CB 0.926 21 residues pruned to eliminate duplicates Z: 7 11.723 2.036 0.388 0.898 1.000 1.000 CB 1.211 9 residues pruned to eliminate duplicates Z: 7 3.559 1.591 0.455 0.471 0.667 0.500 CB 0.970 Z: 8 8.485 1.944 0.347 0.558 1.000 0.571 CB 1.158 8 residues pruned to eliminate duplicates Z: 8 2.374 1.689 0.296 0.341 0.571 0.429 CB 0.853 Z: 10 7.929 1.940 0.202 0.519 0.889 0.556 CB 1.251 11 residues pruned to eliminate duplicates 7 1.839 1.475 1.091 0.083 0.500 0.333 N 0.834 ? Z: 6 2.491 1.492 -0.018 0.320 1.000 0.400 CB 0.927 Z: 7 2.073 1.503 0.434 0.249 0.500 0.500 CB 1.049 Z: 6 2.774 1.597 0.336 0.298 0.600 0.400 CB 1.215 Z: 9 6.029 1.745 0.375 0.570 1.000 1.000 CB 0.830 9 residues pruned to eliminate duplicates Z: 9 6.011 1.727 0.022 0.774 0.875 0.625 CB 1.080 8 residues pruned to eliminate duplicates Z: 9 5.421 1.315 0.090 0.814 1.000 0.750 CA 1.017 Z: 6 2.177 1.673 0.527 0.341 0.600 0.600 CB 0.755 Z: 21 11.899 1.938 0.327 0.483 0.950 0.350 CB 1.108 16 residues pruned to eliminate duplicates Z: 10 8.669 1.818 0.406 0.781 0.889 0.667 CB 0.993 10 residues pruned to eliminate duplicates Z: 12 8.710 1.791 0.655 0.373 0.818 0.727 N 1.241 11 residues pruned to eliminate duplicates Z: 7 5.813 1.684 0.626 0.560 0.667 0.667 N 1.226 Z: 8 4.061 1.652 -0.131 0.447 0.857 0.714 CB 1.317 7 residues pruned to eliminate duplicates Z: 6 5.841 1.849 0.449 0.530 0.600 0.600 CA 1.577 6 residues pruned to eliminate duplicates Z: 9 5.148 1.738 0.245 0.473 0.875 0.500 N 0.988 Z: 21 16.744 1.910 0.662 0.871 0.950 0.850 CB 0.905 21 residues pruned to eliminate duplicates Z: 9 3.932 1.741 0.562 0.276 0.500 0.375 N 1.318 9 residues pruned to eliminate duplicates Z: 8 3.679 1.745 -0.092 0.547 1.000 0.714 CB 0.837 Z: 12 4.278 1.749 0.214 0.299 0.818 0.455 CB 0.929 12 residues pruned to eliminate duplicates Z: 8 3.157 1.525 0.261 0.474 0.714 0.571 CB 0.892 Z: 12 7.040 1.772 0.476 0.399 0.727 0.636 CB 1.241 Z: 9 5.354 1.886 0.509 0.383 0.625 0.500 N 1.204 9 residues pruned to eliminate duplicates Z: 9 3.858 1.362 0.492 0.393 0.875 0.375 O 0.859 Z: 6 3.369 1.755 0.158 0.526 0.800 0.600 CB 0.904 Z: 7 3.135 1.435 0.154 0.396 0.833 0.333 O 1.035 Z: 7 2.985 1.701 -0.056 0.549 1.000 0.833 CB 0.723 Z: 16 9.072 1.799 0.211 0.444 0.867 0.533 N 1.314 22 residues pruned to eliminate duplicates Z: 10 2.500 1.528 -0.027 0.264 0.667 0.222 N 1.100 Z: 10 5.769 2.020 0.070 0.446 0.778 0.444 CB 1.209 16 residues pruned to eliminate duplicates Z: 11 2.766 1.602 0.390 0.202 0.700 0.400 CB 0.800 11 residues pruned to eliminate duplicates Z: 10 4.595 1.714 0.215 0.223 0.778 0.333 CB 1.307 Z: 9 6.537 1.565 0.706 0.558 0.875 0.625 CB 0.935 Z: 6 2.330 1.748 -0.136 0.461 1.000 0.800 CB 0.718 Z: 9 7.802 1.767 0.565 0.371 0.875 0.750 N 1.309 Z: 8 3.044 1.460 0.452 0.343 0.571 0.286 CB 1.127 Z: 12 7.696 1.758 0.593 0.447 0.818 0.545 CB 1.070 13 residues pruned to eliminate duplicates Z: 6 2.511 1.419 0.338 0.564 0.800 0.800 CB 0.695 6 residues pruned to eliminate duplicates Z: 8 2.779 1.421 0.489 0.249 0.714 0.429 N 0.928 Z: 6 6.011 1.291 0.445 0.775 1.000 0.800 C 1.130 Z: 9 3.112 1.663 0.104 0.312 0.750 0.375 CB 0.985 4 residues pruned to eliminate duplicates 6 1.276 1.260 0.459 0.280 0.800 0.600 CB 0.498 ? Z: 7 6.772 1.988 -0.045 0.749 0.833 0.833 CB 1.400 7 residues pruned to eliminate duplicates Z: 7 2.132 1.407 0.223 0.243 0.667 0.333 N 1.021 Z: 7 6.564 1.792 0.221 0.682 0.833 0.667 CB 1.244 Z: 6 2.744 1.081 0.785 0.641 0.800 0.800 O 0.696 Z: 10 10.364 1.767 0.470 0.834 0.889 0.556 CB 1.122 16 residues pruned to eliminate duplicates Z: 8 4.928 1.629 0.121 0.651 0.714 0.429 N 1.240 6 1.755 1.413 -0.397 0.315 1.000 0.800 O 1.130 ? Z: 11 3.411 1.578 0.370 0.404 0.700 0.400 CB 0.788 Z: 9 4.609 1.641 0.218 0.652 0.750 0.625 CB 0.943 9 residues pruned to eliminate duplicates Z: 14 4.243 1.574 0.498 0.202 0.769 0.462 CB 0.925 7 1.296 1.610 -0.146 0.083 0.667 0.333 CB 0.989 ? Z: 8 6.058 1.519 0.542 0.619 0.714 0.429 N 1.223 9 1.980 1.529 0.242 0.301 0.750 0.500 CB 0.614 ? Z: 6 2.995 1.377 0.466 0.560 0.800 0.600 CB 0.782 Z: 7 2.745 1.279 0.468 0.437 0.833 0.500 CB 0.765 Z: 7 3.374 1.399 0.759 0.249 0.667 0.500 O 1.121 Z: 7 3.054 1.606 0.362 0.602 0.667 0.667 CB 0.776 7 residues pruned to eliminate duplicates Z: 6 2.844 1.094 1.026 0.560 0.800 0.400 O 0.677 Z: 8 5.605 1.379 0.235 0.716 1.000 0.429 O 1.023 8 residues pruned to eliminate duplicates Z: 10 3.920 1.562 0.583 0.490 0.778 0.444 CB 0.686 7 1.922 1.321 0.064 0.438 0.667 0.500 CB 0.893 ? Z: 6 2.458 1.852 0.584 0.174 0.600 0.200 CB 0.927 Z: 13 5.264 1.902 0.196 0.390 0.667 0.333 CB 1.125 13 residues pruned to eliminate duplicates 7 1.890 1.445 0.314 0.389 0.500 0.333 N 0.915 ? Z: 6 2.599 1.359 0.492 0.560 0.600 0.400 O 0.901 Z: 7 3.084 1.403 0.156 0.315 0.833 0.500 N 1.143 Z: 12 6.723 1.774 0.218 0.664 0.818 0.636 CB 0.985 7 residues pruned to eliminate duplicates Z: 8 4.157 1.759 0.516 0.515 0.857 0.571 CB 0.677 Z: 18 17.405 1.918 0.488 0.779 1.000 0.588 CB 1.157 18 residues pruned to eliminate duplicates 6 1.848 1.424 0.246 0.100 0.800 0.400 N 0.970 ? Z: 6 5.198 1.472 0.619 0.354 1.000 0.600 CB 1.142 Z: 8 3.890 1.614 0.506 0.379 0.714 0.429 N 0.963 8 residues pruned to eliminate duplicates Z: 10 7.188 1.771 0.686 0.258 0.778 0.556 N 1.360 10 residues pruned to eliminate duplicates Z: 7 2.437 1.554 0.197 0.409 0.667 0.333 CB 0.882 Z: 12 9.557 1.700 0.226 0.907 1.000 1.000 CB 0.983 10 residues pruned to eliminate duplicates 6 1.378 1.357 0.430 0.300 0.400 0.400 N 0.993 ? Z: 8 5.694 1.971 0.264 0.336 0.857 0.429 CB 1.205 7 1.303 1.428 0.624 0.143 0.500 0.167 CB 0.714 ? Z: 6 6.134 1.823 0.370 0.676 0.800 0.800 CB 1.168 7 residues pruned to eliminate duplicates Z: 6 3.750 1.330 0.786 0.296 0.800 0.800 CB 1.109 Z: 6 2.724 1.353 0.275 0.619 0.600 0.400 N 1.051 6 1.415 1.362 0.032 0.311 0.800 0.400 O 0.694 ? Z: 7 3.253 1.256 0.804 0.443 0.833 0.500 N 0.746 Z: 9 5.183 1.524 0.678 0.588 0.750 0.375 CB 0.878 24 residues pruned to eliminate duplicates Z: 6 2.350 1.440 0.302 0.492 1.000 0.800 CB 0.565 6 1.718 1.376 0.092 0.337 0.600 0.600 O 1.018 ? Z: 7 2.346 1.809 0.250 0.184 0.500 0.333 CB 1.239 6 residues pruned to eliminate duplicates Z: 8 2.003 1.342 0.346 0.348 0.571 0.571 N 0.865 Z: 7 3.824 1.404 0.651 0.324 0.667 0.333 CA 1.226 Z: 8 2.677 1.256 0.061 0.392 0.857 0.429 N 0.993 6 residues pruned to eliminate duplicates Z: 6 2.833 1.860 -0.135 0.754 0.800 0.800 CB 0.785 6 residues pruned to eliminate duplicates Z: 7 4.879 1.597 0.197 0.364 1.000 0.500 CB 1.205 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 6.249 1.900 0.248 0.457 0.778 0.556 CB 1.180 10 residues pruned to eliminate duplicates Z: 13 6.777 1.997 0.102 0.403 0.750 0.500 CB 1.314 13 residues pruned to eliminate duplicates Z: 9 11.863 2.023 0.324 0.631 0.875 0.750 CB 1.583 11 residues pruned to eliminate duplicates 6 1.300 1.291 0.146 0.317 1.000 0.600 CB 0.481 ? Z: 7 4.882 1.261 0.698 0.427 1.000 0.500 CB 1.004 Z: 7 2.241 1.030 0.720 0.541 0.667 0.333 O 0.744 Z: 6 4.995 1.909 0.143 0.263 1.000 0.800 CB 1.341 6 residues pruned to eliminate duplicates Z: 9 8.198 1.913 0.433 0.556 0.750 0.500 CB 1.335 10 residues pruned to eliminate duplicates Z: 11 9.265 1.827 0.294 0.672 0.800 0.600 CB 1.322 10 residues pruned to eliminate duplicates Z: 11 10.702 1.865 0.104 0.810 1.000 0.600 CB 1.255 11 residues pruned to eliminate duplicates Z: 12 7.220 1.981 0.310 0.592 0.545 0.455 N 1.408 12 residues pruned to eliminate duplicates Z: 13 8.951 1.968 0.239 0.805 0.667 0.417 CB 1.218 13 residues pruned to eliminate duplicates Z: 11 8.271 1.881 0.290 0.567 0.900 0.500 CB 1.123 11 residues pruned to eliminate duplicates Z: 13 12.678 1.981 0.606 0.692 0.833 0.583 CB 1.158 14 residues pruned to eliminate duplicates Z: 10 11.048 1.955 0.293 0.774 0.889 0.667 CB 1.287 10 residues pruned to eliminate duplicates Z: 13 7.356 1.992 0.202 0.467 0.750 0.417 CB 1.222 13 residues pruned to eliminate duplicates Z: 14 6.414 1.814 0.321 0.394 0.769 0.308 CB 1.079 14 residues pruned to eliminate duplicates Z: 10 6.796 2.081 0.191 0.516 0.778 0.667 CB 1.156 10 residues pruned to eliminate duplicates Z: 16 12.513 1.873 0.286 0.689 0.933 0.667 CB 1.209 16 residues pruned to eliminate duplicates Z: 16 9.103 1.746 0.569 0.439 0.800 0.533 CB 1.141 16 residues pruned to eliminate duplicates Z: 6 6.085 1.583 0.252 0.676 1.000 0.800 CB 1.167 6 residues pruned to eliminate duplicates Z: 13 8.875 1.824 0.498 0.511 0.750 0.500 CB 1.237 13 residues pruned to eliminate duplicates Z: 15 10.583 1.892 0.767 0.446 0.714 0.429 N 1.252 15 residues pruned to eliminate duplicates Z: 13 5.533 1.764 0.743 0.335 0.750 0.500 N 0.830 13 residues pruned to eliminate duplicates Z: 16 4.963 1.682 0.546 0.341 0.667 0.533 N 0.879 16 residues pruned to eliminate duplicates Z: 6 3.353 1.729 0.340 0.100 1.000 0.200 N 1.079 6 residues pruned to eliminate duplicates Z: 6 2.470 1.692 -0.038 0.100 1.000 0.400 N 1.132 Z: 6 2.408 1.658 -0.053 0.290 0.800 0.400 CB 1.086 4 residues pruned to eliminate duplicates Z: 7 5.976 1.640 0.910 0.506 0.833 0.500 CB 0.928 Z: 7 5.704 1.738 1.020 0.313 0.667 0.167 CB 1.224 7 residues pruned to eliminate duplicates Z: 7 3.609 1.441 0.924 0.185 0.833 0.000 CA 0.931 7 residues pruned to eliminate duplicates Z: 9 2.938 1.582 0.215 0.294 0.875 0.125 CB 0.778 5 residues pruned to eliminate duplicates Z: 9 9.279 1.939 0.091 0.802 1.000 0.875 CB 1.191 9 residues pruned to eliminate duplicates Z: 9 6.369 1.809 0.321 0.493 0.750 0.375 CB 1.265 9 residues pruned to eliminate duplicates Z: 12 6.657 1.716 0.331 0.434 0.818 0.364 CB 1.149 12 residues pruned to eliminate duplicates Z: 10 8.980 1.834 0.364 0.596 0.889 0.444 CB 1.228 10 residues pruned to eliminate duplicates Z: 12 6.244 1.686 0.420 0.523 0.727 0.545 CB 1.058 12 residues pruned to eliminate duplicates Z: 9 9.830 1.862 0.354 0.560 0.875 0.750 CB 1.486 9 residues pruned to eliminate duplicates Z: 6 7.157 1.975 0.381 0.505 0.800 0.600 N 1.460 8 residues pruned to eliminate duplicates Z: 7 11.205 1.842 0.501 0.822 1.000 0.667 CB 1.252 8 residues pruned to eliminate duplicates Z: 8 8.323 1.800 0.386 0.773 1.000 1.000 CB 0.991 8 residues pruned to eliminate duplicates Z: 6 5.774 1.937 0.304 0.535 0.800 0.200 CB 1.235 6 residues pruned to eliminate duplicates Z: 10 8.602 1.762 0.360 0.581 0.889 0.556 CB 1.246 7 residues pruned to eliminate duplicates Z: 10 9.683 1.640 0.818 0.713 0.889 0.444 N 1.004 10 residues pruned to eliminate duplicates Z: 11 10.792 1.591 0.542 0.812 0.900 0.400 N 1.179 11 residues pruned to eliminate duplicates Z: 10 5.759 1.639 0.470 0.536 0.778 0.333 N 0.988 10 residues pruned to eliminate duplicates Z: 9 4.366 1.579 0.174 0.477 0.750 0.375 N 1.137 7 residues pruned to eliminate duplicates Z: 6 12.876 1.970 0.598 0.802 1.000 0.800 N 1.405 9 residues pruned to eliminate duplicates Z: 6 13.030 1.996 0.536 0.870 1.000 0.800 CB 1.387 6 residues pruned to eliminate duplicates Z: 10 9.360 2.032 0.399 0.629 0.889 0.778 CB 1.093 8 residues pruned to eliminate duplicates Z: 9 10.408 2.079 0.422 0.702 0.875 0.625 CB 1.184 10 residues pruned to eliminate duplicates Z: 10 9.606 2.055 0.465 0.604 0.778 0.556 CB 1.239 10 residues pruned to eliminate duplicates Z: 9 9.099 1.982 0.263 0.683 0.875 0.625 CB 1.242 9 residues pruned to eliminate duplicates Z: 9 9.119 2.101 0.194 0.730 0.875 0.875 CB 1.194 9 residues pruned to eliminate duplicates Z: 9 9.440 1.856 0.457 0.626 0.750 0.375 CB 1.462 8 residues pruned to eliminate duplicates Z: 10 12.511 1.942 0.305 0.771 1.000 0.889 CB 1.294 10 residues pruned to eliminate duplicates Z: 10 11.682 1.934 0.488 0.671 0.889 0.667 CB 1.301 10 residues pruned to eliminate duplicates Z: 6 9.751 1.724 0.514 0.839 1.000 0.800 CB 1.247 Z: 9 5.246 1.493 0.497 0.515 0.875 0.375 CB 0.935 9 residues pruned to eliminate duplicates Z: 8 6.742 1.461 0.632 0.697 1.000 0.571 CB 0.893 8 residues pruned to eliminate duplicates Z: 7 8.592 1.775 0.708 0.811 1.000 0.833 CB 0.883 Z: 6 11.350 1.880 0.734 0.826 1.000 0.800 CB 1.174 7 residues pruned to eliminate duplicates Z: 7 8.180 1.733 0.484 0.751 1.000 0.667 CB 1.038 5 residues pruned to eliminate duplicates Z: 6 5.288 1.725 0.701 0.719 0.800 0.600 CB 0.827 6 residues pruned to eliminate duplicates Z: 6 4.050 1.870 0.330 0.461 0.800 0.600 CB 0.947 6 residues pruned to eliminate duplicates Z: 9 6.390 1.611 0.342 0.398 0.875 0.375 CB 1.330 9 residues pruned to eliminate duplicates Z: 7 4.530 1.518 0.163 0.714 0.833 0.500 CA 1.036 7 residues pruned to eliminate duplicates Z: 11 6.046 1.454 0.438 0.393 0.900 0.400 CB 1.137 9 residues pruned to eliminate duplicates Z: 6 5.383 1.472 0.235 0.571 1.000 0.200 O 1.237 6 residues pruned to eliminate duplicates Z: 9 3.852 1.506 0.207 0.523 0.625 0.125 CB 1.172 9 residues pruned to eliminate duplicates Z: 8 6.780 2.052 0.390 0.315 0.714 0.714 CB 1.542 5 residues pruned to eliminate duplicates Z: 7 3.202 1.504 0.827 0.121 0.833 0.500 CB 0.918 8 residues pruned to eliminate duplicates Z: 6 2.992 1.534 0.175 0.265 0.800 0.800 CB 1.213 6 residues pruned to eliminate duplicates Z: 12 9.722 1.860 0.610 0.438 0.818 0.455 CB 1.276 12 residues pruned to eliminate duplicates Z: 12 9.008 1.786 0.391 0.497 0.909 0.636 CB 1.206 11 residues pruned to eliminate duplicates Z: 8 5.432 1.849 0.127 0.570 0.714 0.714 CB 1.290 Z: 22 11.380 1.932 0.305 0.516 0.810 0.524 CB 1.198 23 residues pruned to eliminate duplicates Z: 7 4.939 1.899 -0.020 0.698 0.667 0.667 CB 1.357 7 residues pruned to eliminate duplicates Z: 9 9.988 1.972 0.471 0.513 0.750 0.500 N 1.603 12 residues pruned to eliminate duplicates Z: 10 8.148 1.835 0.284 0.786 0.778 0.444 CB 1.152 10 residues pruned to eliminate duplicates Z: 10 5.879 1.812 0.170 0.521 0.667 0.667 CB 1.358 10 residues pruned to eliminate duplicates Z: 10 7.942 1.824 0.471 0.620 0.667 0.333 CB 1.321 10 residues pruned to eliminate duplicates Z: 7 8.250 1.826 0.775 0.694 0.667 0.500 CB 1.305 7 residues pruned to eliminate duplicates Z: 11 5.019 1.649 0.804 0.393 0.600 0.500 N 0.995 Z: 6 6.304 1.560 0.732 0.693 0.800 0.600 N 1.093 5 residues pruned to eliminate duplicates Z: 9 8.900 1.684 0.834 0.775 0.750 0.500 CB 1.066 18 residues pruned to eliminate duplicates Z: 6 6.092 1.604 0.228 0.822 1.000 0.600 CB 1.046 5 residues pruned to eliminate duplicates Z: 8 3.755 1.568 0.413 0.760 0.857 0.571 CB 0.593 8 residues pruned to eliminate duplicates Z: 12 7.322 1.704 0.400 0.712 0.909 0.818 CB 0.840 12 residues pruned to eliminate duplicates Z: 10 7.612 1.783 0.340 0.766 1.000 0.667 CB 0.839 10 residues pruned to eliminate duplicates Z: 7 4.894 1.940 0.249 0.746 0.833 0.500 CB 0.794 7 residues pruned to eliminate duplicates Z: 8 5.521 1.906 -0.011 0.797 0.857 0.857 CB 0.996 8 residues pruned to eliminate duplicates Z: 15 7.397 1.674 0.386 0.562 0.786 0.286 CB 1.021 11 residues pruned to eliminate duplicates Z: 9 6.748 1.844 0.352 0.772 0.875 0.500 CB 0.860 13 residues pruned to eliminate duplicates Z: 9 8.374 1.885 0.430 0.860 0.875 0.750 CB 0.923 9 residues pruned to eliminate duplicates Z: 12 6.491 1.653 0.283 0.801 0.818 0.636 CB 0.866 12 residues pruned to eliminate duplicates Z: 10 6.432 1.565 0.634 0.658 0.778 0.556 CB 0.931 7 residues pruned to eliminate duplicates Z: 6 6.325 1.684 0.705 0.815 1.000 0.200 CB 0.749 6 residues pruned to eliminate duplicates Z: 9 5.644 1.725 0.534 0.423 0.750 0.625 CB 1.090 5 residues pruned to eliminate duplicates Z: 13 12.465 1.576 0.395 0.754 1.000 0.667 CB 1.305 8 residues pruned to eliminate duplicates Z: 13 11.500 1.542 0.608 0.707 0.917 0.583 CA 1.210 13 residues pruned to eliminate duplicates Z: 9 5.549 1.628 0.287 0.398 0.750 0.250 O 1.391 9 residues pruned to eliminate duplicates Z: 11 4.430 1.594 0.394 0.453 0.500 0.500 CB 1.324 11 residues pruned to eliminate duplicates Z: 7 8.184 1.694 0.659 0.789 0.833 0.667 CB 1.107 7 residues pruned to eliminate duplicates Z: 13 3.386 1.484 0.486 0.294 0.667 0.417 CB 0.838 13 residues pruned to eliminate duplicates Z: 8 14.205 2.181 0.245 0.665 1.000 0.714 CB 1.697 9 residues pruned to eliminate duplicates Z: 7 5.908 1.704 0.470 0.536 0.833 0.833 CB 1.115 6 residues pruned to eliminate duplicates Z: 8 5.732 1.751 0.137 0.484 0.857 0.286 N 1.290 6 residues pruned to eliminate duplicates Z: 9 5.403 1.530 0.222 0.502 0.875 0.375 N 1.165 9 residues pruned to eliminate duplicates Z: 8 5.838 1.746 0.329 0.428 0.714 0.143 CB 1.434 8 residues pruned to eliminate duplicates Z: 15 9.357 1.992 0.114 0.436 0.929 0.286 CB 1.297 18 residues pruned to eliminate duplicates Z: 6 2.404 1.782 0.408 0.372 1.000 0.400 CB 0.491 6 residues pruned to eliminate duplicates Z: 11 11.697 2.030 0.583 0.410 1.000 0.600 CB 1.265 11 residues pruned to eliminate duplicates Z: 18 11.126 1.900 0.496 0.410 0.882 0.471 CB 1.183 14 residues pruned to eliminate duplicates Z: 6 2.599 1.964 0.288 0.248 0.800 0.400 CB 0.768 6 residues pruned to eliminate duplicates Z: 19 10.527 1.885 0.402 0.379 0.889 0.333 CB 1.201 19 residues pruned to eliminate duplicates Z: 8 6.509 2.012 0.377 0.348 0.857 0.429 CB 1.221 8 residues pruned to eliminate duplicates Z: 30 15.814 1.938 0.509 0.489 0.862 0.448 CB 1.177 21 residues pruned to eliminate duplicates Z: 6 5.163 1.551 0.648 0.279 1.000 0.600 CA 1.159 6 residues pruned to eliminate duplicates Z: 29 15.857 1.937 0.514 0.484 0.857 0.500 CB 1.211 30 residues pruned to eliminate duplicates 6 1.709 1.292 0.582 0.268 0.600 0.400 CB 0.812 ? Z: 6 4.371 1.739 0.224 0.466 0.800 0.400 CB 1.189 7 residues pruned to eliminate duplicates Z: 7 5.716 1.609 0.442 0.595 0.833 0.333 CB 1.101 7 residues pruned to eliminate duplicates Z: 7 2.425 1.647 0.151 0.395 0.500 0.333 CB 1.168 7 residues pruned to eliminate duplicates Z: 8 4.716 1.653 0.538 0.271 0.714 0.429 N 1.273 5 residues pruned to eliminate duplicates Z: 10 4.392 1.631 0.525 0.308 0.778 0.556 N 0.936 9 residues pruned to eliminate duplicates Z: 13 16.936 2.281 0.161 0.698 1.000 0.917 CB 1.541 13 residues pruned to eliminate duplicates Z: 24 13.280 1.932 0.279 0.499 0.913 0.696 CB 1.228 24 residues pruned to eliminate duplicates Z: 19 22.045 2.146 0.322 0.645 1.000 0.889 CB 1.599 19 residues pruned to eliminate duplicates Z: 22 22.595 2.058 0.317 0.664 1.000 0.810 N 1.562 22 residues pruned to eliminate duplicates Z: 11 16.816 2.237 0.388 0.800 1.000 0.900 CB 1.318 11 residues pruned to eliminate duplicates Z: 13 16.587 2.304 0.217 0.739 0.917 0.833 CB 1.504 13 residues pruned to eliminate duplicates Z: 18 15.025 2.045 0.397 0.500 0.882 0.647 N 1.446 18 residues pruned to eliminate duplicates Z: 21 21.406 2.130 0.348 0.682 1.000 0.850 CB 1.410 21 residues pruned to eliminate duplicates Z: 24 17.894 2.020 0.293 0.553 0.957 0.696 CB 1.419 24 residues pruned to eliminate duplicates Z: 27 17.202 1.942 0.424 0.582 0.885 0.615 CB 1.275 24 residues pruned to eliminate duplicates Z: 20 15.081 1.917 0.386 0.858 1.000 0.842 CB 0.959 20 residues pruned to eliminate duplicates Z: 23 19.183 2.013 0.346 0.590 0.955 0.545 CB 1.451 23 residues pruned to eliminate duplicates Z: 32 23.816 1.943 0.507 0.704 0.935 0.742 CB 1.297 32 residues pruned to eliminate duplicates Z: 28 21.088 1.968 0.359 0.646 0.963 0.741 CB 1.375 28 residues pruned to eliminate duplicates Z: 27 18.168 1.972 0.448 0.711 0.962 0.692 CB 1.071 27 residues pruned to eliminate duplicates Z: 31 13.563 1.810 0.353 0.578 0.833 0.533 CB 1.126 31 residues pruned to eliminate duplicates Z: 27 15.223 1.958 0.440 0.524 0.885 0.500 CB 1.169 27 residues pruned to eliminate duplicates Z: 6 3.612 1.698 0.552 0.478 0.800 0.800 CB 0.783 5 residues pruned to eliminate duplicates Z: 21 17.879 1.902 0.599 0.881 0.950 0.800 CB 1.002 21 residues pruned to eliminate duplicates Z: 7 7.243 1.590 0.651 0.810 0.833 0.833 CB 1.033 7 residues pruned to eliminate duplicates Z: 6 6.602 1.629 0.836 0.725 0.800 0.600 N 1.007 6 residues pruned to eliminate duplicates 296 residues left after pruning, divided into chains as follows: A: 8 B: 11 C: 10 D: 6 E: 19 F: 6 G: 7 H: 10 I: 10 J: 7 K: 19 L: 11 M: 10 N: 6 O: 10 P: 6 Q: 8 R: 11 S: 27 T: 14 U: 9 V: 36 W: 35 CC for partial structure against native data = 16.04 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.478, Connect. = 0.687 for dens.mod. cycle 1 = 0.300, Contrast = 0.546, Connect. = 0.710 for dens.mod. cycle 2 = 0.300, Contrast = 0.588, Connect. = 0.739 for dens.mod. cycle 3 = 0.300, Contrast = 0.583, Connect. = 0.743 for dens.mod. cycle 4 = 0.300, Contrast = 0.581, Connect. = 0.747 for dens.mod. cycle 5 = 0.300, Contrast = 0.579, Connect. = 0.751 for dens.mod. cycle 6 = 0.300, Contrast = 0.578, Connect. = 0.754 for dens.mod. cycle 7 = 0.300, Contrast = 0.578, Connect. = 0.756 for dens.mod. cycle 8 = 0.300, Contrast = 0.576, Connect. = 0.758 for dens.mod. cycle 9 = 0.300, Contrast = 0.575, Connect. = 0.760 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3148 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 705 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 11.922 1.915 0.358 0.453 0.857 0.476 CB 1.225 B: 6 7.193 1.809 0.538 0.420 1.000 0.400 CB 1.258 C: 11 17.966 2.245 0.175 0.810 1.000 0.900 CB 1.643 14 residues pruned to eliminate duplicates D: 10 18.018 2.051 0.401 0.902 1.000 0.889 CB 1.492 10 residues pruned to eliminate duplicates E: 6 9.663 2.050 -0.046 0.841 1.000 1.000 N 1.649 F: 7 6.311 1.796 0.232 0.819 0.833 0.500 CB 1.059 G: 6 11.564 1.851 0.973 0.603 0.800 0.600 CA 1.605 H: 25 11.702 1.844 0.213 0.425 0.833 0.458 CB 1.385 I: 15 16.999 1.945 0.518 0.761 0.929 0.643 CB 1.313 J: 11 14.215 2.219 0.097 0.875 1.000 1.000 CB 1.344 11 residues pruned to eliminate duplicates K: 9 3.818 1.831 0.160 0.185 0.750 0.375 CB 1.236 L: 7 9.285 1.912 0.434 0.718 1.000 0.500 CB 1.135 M: 21 18.662 1.946 0.492 0.844 0.950 0.850 CB 1.126 11 residues pruned to eliminate duplicates N: 7 5.741 1.711 0.173 0.579 0.833 0.333 CB 1.299 O: 8 7.556 1.800 0.065 0.864 0.857 0.857 O 1.275 P: 8 8.968 1.903 0.108 0.761 1.000 0.857 CB 1.275 Q: 9 8.182 1.685 0.662 0.736 0.875 0.625 CB 0.955 R: 14 11.275 1.653 0.405 0.679 0.846 0.462 CB 1.350 S: 7 7.906 1.887 -0.013 0.834 1.000 0.833 CB 1.299 T: 10 4.995 1.826 0.183 0.166 0.778 0.333 CB 1.489 9 residues pruned to eliminate duplicates U: 22 11.845 1.871 0.308 0.448 0.810 0.524 CB 1.376 22 residues pruned to eliminate duplicates V: 9 9.357 2.012 0.262 0.398 0.875 0.375 CB 1.658 W: 8 9.929 1.954 0.324 0.646 0.857 0.857 N 1.477 7 residues pruned to eliminate duplicates X: 12 19.854 2.111 0.394 0.766 1.000 0.818 CB 1.607 12 residues pruned to eliminate duplicates Y: 11 5.338 1.789 0.244 0.213 0.800 0.500 CB 1.329 11 residues pruned to eliminate duplicates Z: 6 6.389 1.947 0.195 0.569 0.800 0.600 CB 1.436 Z: 7 7.012 1.858 0.255 0.517 1.000 0.667 CB 1.207 5 residues pruned to eliminate duplicates Z: 9 8.349 1.937 0.220 0.733 0.875 0.750 CB 1.158 Z: 11 9.632 2.137 0.450 0.775 0.900 0.700 CB 0.857 11 residues pruned to eliminate duplicates Z: 7 9.239 1.858 0.256 0.833 0.833 0.500 CB 1.456 10 residues pruned to eliminate duplicates Z: 15 10.288 1.925 0.527 0.803 0.929 0.500 CB 0.773 Z: 7 10.057 1.855 0.070 0.819 1.000 0.833 CB 1.569 Z: 9 9.097 1.839 0.337 0.592 0.875 0.750 CB 1.370 9 residues pruned to eliminate duplicates Z: 7 5.798 1.777 0.511 0.865 0.833 0.667 CB 0.775 Z: 6 2.039 1.485 0.898 0.296 0.600 0.400 N 0.677 6 1.831 1.614 0.282 0.297 0.600 0.600 CB 0.828 ? Z: 6 6.882 1.599 0.604 0.713 1.000 0.800 CB 0.989 Z: 11 6.632 1.876 0.126 0.388 0.900 0.500 CB 1.243 11 residues pruned to eliminate duplicates Z: 8 5.425 1.776 0.287 0.553 0.714 0.571 CB 1.192 Z: 21 16.455 2.028 0.433 0.502 0.850 0.600 CB 1.487 21 residues pruned to eliminate duplicates Z: 17 6.453 1.767 0.511 0.373 0.750 0.312 CB 0.923 Z: 8 4.897 1.822 0.242 0.350 0.714 0.571 CB 1.347 8 residues pruned to eliminate duplicates Z: 16 10.930 1.475 0.569 0.698 0.800 0.533 CB 1.271 16 residues pruned to eliminate duplicates Z: 8 6.770 1.919 0.623 0.744 0.857 0.714 CB 0.770 10 residues pruned to eliminate duplicates Z: 7 6.941 2.101 -0.036 0.833 0.833 0.833 CB 1.260 7 residues pruned to eliminate duplicates Z: 7 6.114 2.095 0.281 0.346 0.833 0.500 CB 1.320 7 residues pruned to eliminate duplicates Z: 9 8.023 1.837 0.086 0.671 0.875 0.625 CB 1.387 8 residues pruned to eliminate duplicates Z: 6 4.643 1.530 0.622 0.295 0.800 0.800 CA 1.316 Z: 7 7.188 1.958 0.399 0.412 0.833 0.500 CB 1.410 7 residues pruned to eliminate duplicates Z: 8 5.131 2.122 0.098 0.388 0.714 0.571 CB 1.313 8 residues pruned to eliminate duplicates Z: 11 4.085 1.920 0.213 0.329 0.700 0.400 CB 0.956 11 residues pruned to eliminate duplicates Z: 8 2.806 1.825 0.369 0.308 0.714 0.286 CB 0.736 Z: 6 4.217 1.549 0.138 0.763 0.800 0.800 O 1.059 Z: 22 17.555 1.861 0.401 0.828 0.952 0.905 CB 1.162 22 residues pruned to eliminate duplicates Z: 6 3.324 1.390 0.721 0.506 0.800 0.600 CA 0.772 Z: 12 10.760 1.634 0.617 0.750 0.818 0.727 CB 1.200 8 residues pruned to eliminate duplicates Z: 7 3.806 1.568 0.578 0.407 0.667 0.500 N 1.038 Z: 10 5.214 1.691 0.542 0.408 0.556 0.333 CB 1.321 Z: 8 7.721 1.745 0.294 0.566 0.857 0.571 CB 1.414 Z: 9 2.692 1.691 -0.182 0.341 0.875 0.375 CB 0.935 Z: 17 8.492 1.868 0.226 0.500 0.812 0.438 CB 1.140 17 residues pruned to eliminate duplicates Z: 9 7.742 1.536 0.714 0.742 0.875 0.750 CB 0.956 Z: 10 7.089 1.937 0.605 0.409 0.778 0.556 CB 1.075 Z: 7 2.761 1.875 0.382 0.393 0.833 0.500 CB 0.585 6 1.210 1.584 0.347 0.295 0.400 0.400 CB 0.798 ? Z: 8 7.060 1.691 0.712 0.690 0.857 0.857 CB 0.904 16 residues pruned to eliminate duplicates Z: 6 8.078 1.370 0.962 0.768 1.000 0.400 CA 1.059 Z: 6 5.335 1.942 0.123 0.852 1.000 0.800 CB 0.810 6 residues pruned to eliminate duplicates Z: 8 8.816 1.924 0.173 0.812 1.000 0.857 CB 1.125 Z: 7 14.993 2.093 0.390 0.852 1.000 0.833 CB 1.556 7 residues pruned to eliminate duplicates Z: 11 7.591 2.028 0.361 0.507 0.800 0.500 CB 1.080 Z: 21 21.018 1.984 0.554 0.875 1.000 0.800 CB 1.109 21 residues pruned to eliminate duplicates Z: 7 4.004 1.639 0.288 0.474 0.833 0.333 CB 0.954 Z: 8 2.686 1.521 0.275 0.239 0.857 0.429 CB 0.827 Z: 10 7.541 1.697 0.406 0.627 0.778 0.556 CB 1.202 Z: 7 10.739 1.909 0.653 0.578 1.000 0.500 CB 1.288 Z: 7 3.736 1.807 0.314 0.564 1.000 0.667 CB 0.604 Z: 10 12.456 2.004 0.349 0.620 1.000 0.556 CB 1.372 10 residues pruned to eliminate duplicates Z: 7 4.044 1.659 0.611 0.655 0.833 0.333 CB 0.642 7 residues pruned to eliminate duplicates Z: 9 7.310 2.075 0.121 0.563 0.875 0.500 CB 1.195 11 residues pruned to eliminate duplicates 6 1.058 1.470 -0.167 0.292 1.000 0.800 CB 0.488 ? Z: 15 11.843 1.922 0.557 0.516 0.857 0.571 CB 1.214 Z: 10 4.825 1.621 0.300 0.385 0.667 0.444 CB 1.293 10 residues pruned to eliminate duplicates Z: 9 7.590 1.844 0.230 0.715 0.875 0.750 CB 1.113 9 residues pruned to eliminate duplicates Z: 6 2.443 1.488 0.209 0.298 0.800 0.600 CB 0.951 Z: 7 10.692 2.029 0.505 0.764 0.833 0.667 CB 1.357 6 residues pruned to eliminate duplicates Z: 22 7.847 1.793 0.101 0.382 0.810 0.286 CB 1.215 12 residues pruned to eliminate duplicates Z: 10 10.015 1.839 0.336 0.823 1.000 0.889 CB 1.027 15 residues pruned to eliminate duplicates Z: 18 11.373 1.851 0.391 0.491 0.824 0.647 CB 1.313 12 residues pruned to eliminate duplicates Z: 33 14.413 1.833 0.390 0.503 0.906 0.562 CB 1.101 33 residues pruned to eliminate duplicates Z: 12 8.766 1.749 0.514 0.453 0.818 0.455 CB 1.280 12 residues pruned to eliminate duplicates Z: 9 5.933 1.749 0.230 0.678 0.750 0.750 CB 1.105 6 residues pruned to eliminate duplicates Z: 6 3.494 1.543 0.790 0.842 1.000 0.600 CB 0.422 Z: 12 7.590 1.786 0.255 0.538 0.727 0.455 CB 1.352 12 residues pruned to eliminate duplicates Z: 6 6.766 1.690 0.436 0.605 1.000 0.400 CB 1.128 6 residues pruned to eliminate duplicates Z: 9 2.816 1.508 0.313 0.327 0.625 0.500 CB 0.973 Z: 7 5.106 1.717 0.273 0.761 0.833 0.833 CB 0.907 Z: 14 13.714 1.614 0.566 0.773 0.923 0.615 CB 1.280 14 residues pruned to eliminate duplicates Z: 6 4.962 1.684 0.764 0.477 0.800 0.600 CB 0.955 Z: 6 3.798 1.835 0.036 0.404 1.000 0.600 CB 0.988 6 1.920 1.463 0.013 0.459 0.800 0.400 N 0.754 ? Z: 7 2.548 1.369 0.393 0.339 0.833 0.333 CB 0.780 Z: 9 4.124 1.639 0.317 0.396 0.750 0.375 CB 1.005 Z: 7 3.274 1.685 0.374 0.372 0.500 0.500 N 1.323 Z: 13 7.806 1.734 0.391 0.523 0.833 0.417 CB 1.096 Z: 9 5.317 1.468 0.598 0.497 0.750 0.500 CB 1.071 Z: 13 4.283 1.654 0.054 0.386 0.833 0.500 CB 0.961 Z: 8 9.805 1.986 0.738 0.619 0.857 0.571 CB 1.119 Z: 6 3.317 1.659 0.201 0.500 0.800 0.600 CB 0.931 Z: 7 4.464 1.800 0.158 0.742 1.000 0.667 CB 0.703 Z: 13 8.170 1.692 0.424 0.598 0.917 0.583 CB 0.972 6 residues pruned to eliminate duplicates Z: 6 3.807 1.757 0.673 0.473 1.000 0.600 CB 0.595 Z: 9 5.769 1.863 0.161 0.470 0.750 0.625 CB 1.296 Z: 8 7.164 1.670 0.846 0.504 0.714 0.429 N 1.225 8 residues pruned to eliminate duplicates Z: 6 6.862 1.627 0.343 0.723 0.800 0.600 N 1.435 Z: 9 6.204 1.991 0.283 0.501 0.750 0.250 CB 1.145 9 residues pruned to eliminate duplicates Z: 7 5.342 1.543 0.138 0.733 1.000 0.667 CB 1.008 6 residues pruned to eliminate duplicates Z: 15 13.212 1.870 0.536 0.695 0.857 0.714 CB 1.200 15 residues pruned to eliminate duplicates Z: 8 2.078 1.325 0.182 0.346 0.714 0.571 CB 0.830 Z: 6 5.734 1.579 0.504 0.830 1.000 0.800 CB 0.812 Z: 26 13.595 1.919 0.338 0.513 0.840 0.560 CB 1.244 26 residues pruned to eliminate duplicates Z: 16 8.053 1.803 0.440 0.348 0.733 0.333 CB 1.288 16 residues pruned to eliminate duplicates Z: 7 4.617 1.254 0.798 0.404 1.000 0.667 CB 0.925 Z: 8 12.518 1.913 0.267 0.780 1.000 0.571 CB 1.525 8 residues pruned to eliminate duplicates Z: 13 6.875 1.717 0.340 0.860 1.000 0.667 CB 0.634 13 residues pruned to eliminate duplicates Z: 8 3.178 1.581 0.143 0.469 0.714 0.429 O 0.961 8 residues pruned to eliminate duplicates Z: 21 21.500 1.938 0.772 0.866 0.950 0.600 CB 1.079 21 residues pruned to eliminate duplicates Z: 6 3.293 1.653 -0.030 0.769 1.000 0.800 CB 0.723 6 residues pruned to eliminate duplicates Z: 12 5.743 1.878 0.364 0.331 0.818 0.455 CB 0.993 7 residues pruned to eliminate duplicates Z: 21 19.073 1.945 0.732 0.851 0.850 0.550 CB 1.102 21 residues pruned to eliminate duplicates Z: 6 2.055 1.255 0.859 0.466 0.600 0.600 N 0.679 Z: 8 6.565 1.600 0.839 0.559 0.571 0.429 CB 1.394 6 residues pruned to eliminate duplicates Z: 15 7.462 1.853 0.427 0.374 0.786 0.500 CB 1.099 15 residues pruned to eliminate duplicates Z: 6 2.449 1.536 0.457 0.348 0.800 0.400 CB 0.722 Z: 8 5.414 1.637 0.681 0.310 0.714 0.571 N 1.286 Z: 9 6.078 1.941 0.472 0.565 0.750 0.500 CB 0.941 Z: 9 7.819 1.960 0.044 0.719 0.875 0.625 CB 1.266 9 residues pruned to eliminate duplicates Z: 8 3.321 1.574 0.635 0.121 0.714 0.143 CB 1.100 7 1.484 1.342 0.432 0.318 0.500 0.333 CB 0.771 ? Z: 10 3.147 1.240 0.731 0.161 0.778 0.222 CB 0.950 6 1.931 1.602 0.525 0.569 0.800 0.600 CB 0.414 ? Z: 6 2.820 1.352 0.306 0.704 0.800 0.800 N 0.741 Z: 15 7.724 1.848 0.355 0.456 0.786 0.357 CB 1.098 7 residues pruned to eliminate duplicates Z: 7 2.908 1.643 0.152 0.401 0.667 0.500 CB 1.044 7 residues pruned to eliminate duplicates Z: 7 6.622 1.689 0.891 0.418 0.833 0.500 CB 1.106 7 residues pruned to eliminate duplicates Z: 6 4.192 1.403 0.177 0.756 1.000 1.000 O 0.904 6 1.845 1.241 0.473 0.487 0.800 0.800 CB 0.572 ? 6 1.602 1.223 0.095 0.424 0.800 0.600 CB 0.725 ? Z: 11 2.682 1.656 0.052 0.203 0.700 0.300 CB 0.989 11 residues pruned to eliminate duplicates Z: 20 11.586 1.872 0.397 0.787 0.947 0.684 CB 0.833 31 residues pruned to eliminate duplicates Z: 13 5.929 1.746 0.250 0.328 0.917 0.583 CB 1.032 13 residues pruned to eliminate duplicates Z: 6 3.185 1.509 0.002 0.448 1.000 0.400 N 0.993 Z: 7 4.966 1.541 0.642 0.515 0.833 0.667 O 0.948 7 residues pruned to eliminate duplicates Z: 8 4.611 1.803 0.177 0.882 1.000 0.857 CB 0.594 7 residues pruned to eliminate duplicates Z: 10 10.096 1.733 0.325 0.789 0.889 0.667 N 1.279 9 residues pruned to eliminate duplicates Z: 10 3.011 1.641 0.357 0.481 0.778 0.444 CB 0.591 Z: 10 3.279 1.452 0.540 0.297 0.778 0.222 CB 0.788 Z: 9 4.486 1.610 0.390 0.235 0.875 0.125 CB 1.101 Z: 8 2.612 1.801 0.084 0.188 0.571 0.429 CB 1.287 8 residues pruned to eliminate duplicates Z: 6 2.748 1.196 0.748 0.437 0.800 0.600 CB 0.785 Z: 13 4.206 1.381 0.733 0.181 0.667 0.417 CB 1.117 Z: 6 2.269 1.642 0.195 0.100 1.000 0.400 O 0.862 Z: 10 6.775 1.712 0.625 0.399 0.778 0.444 CB 1.161 7 residues pruned to eliminate duplicates Z: 8 2.339 1.632 -0.048 0.458 0.571 0.571 CB 1.040 Z: 9 3.973 1.779 0.208 0.282 0.625 0.500 CB 1.337 9 residues pruned to eliminate duplicates Z: 15 7.003 1.890 0.116 0.472 0.786 0.214 CB 1.163 15 residues pruned to eliminate duplicates Z: 8 2.202 1.481 -0.167 0.469 0.857 0.571 O 0.812 7 0.808 1.344 -0.012 0.336 0.667 0.500 CB 0.445 ? Z: 6 2.099 1.296 0.368 0.255 0.800 0.400 N 0.877 Z: 8 4.453 1.719 0.499 0.411 0.714 0.429 CB 1.004 6 residues pruned to eliminate duplicates Z: 6 3.054 1.097 0.509 0.785 1.000 0.600 CB 0.642 Z: 8 2.627 1.551 0.241 0.208 0.714 0.286 CB 1.020 Z: 9 3.109 1.486 0.458 0.148 0.750 0.125 CB 1.044 10 residues pruned to eliminate duplicates Z: 11 4.518 1.717 0.016 0.447 0.700 0.500 CB 1.236 7 1.975 1.248 0.338 0.248 0.667 0.500 CB 0.968 ? Z: 11 3.254 1.415 0.398 0.320 0.700 0.300 CB 0.906 6 1.102 1.396 0.230 0.414 0.600 0.400 N 0.523 ? 6 0.939 1.081 0.404 0.489 1.000 0.400 O 0.280 ? Z: 13 5.389 1.582 0.737 0.184 0.667 0.417 N 1.243 Z: 8 7.129 1.867 0.180 0.439 1.000 0.714 CB 1.302 21 residues pruned to eliminate duplicates Z: 7 7.312 1.500 0.510 0.764 1.000 0.333 CB 1.043 7 residues pruned to eliminate duplicates Z: 6 5.736 1.330 0.432 0.816 1.000 0.400 O 1.024 Z: 7 2.025 1.261 0.601 0.303 0.833 0.500 CB 0.612 Z: 10 6.877 1.787 0.222 0.378 1.000 0.444 CB 1.194 8 residues pruned to eliminate duplicates Z: 8 13.513 1.839 0.755 0.782 1.000 0.714 CB 1.234 Z: 7 4.588 1.546 0.715 0.500 0.667 0.500 CB 1.059 Z: 8 4.491 1.526 0.402 0.600 0.857 0.429 CB 0.841 6 1.902 1.761 0.308 0.174 0.600 0.200 CB 0.913 ? Z: 30 16.071 1.913 0.308 0.608 0.897 0.621 CB 1.200 30 residues pruned to eliminate duplicates Z: 9 4.099 1.500 0.489 0.399 0.625 0.250 CB 1.154 8 residues pruned to eliminate duplicates 6 1.936 1.319 0.450 0.402 0.800 0.400 CB 0.627 ? Z: 6 3.214 1.713 -0.060 0.361 0.800 0.800 CB 1.295 Z: 6 2.530 1.660 0.132 0.447 0.600 0.600 N 1.059 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.631 1.272 0.308 0.478 1.000 0.400 O 0.998 6 residues pruned to eliminate duplicates Z: 7 4.863 1.757 0.384 0.402 0.667 0.333 CB 1.358 7 residues pruned to eliminate duplicates Z: 6 3.878 1.507 0.424 0.341 0.800 0.600 CA 1.201 6 residues pruned to eliminate duplicates Z: 9 4.472 1.785 0.371 0.321 0.625 0.375 CB 1.259 10 residues pruned to eliminate duplicates Z: 7 4.566 1.686 -0.041 0.453 1.000 0.333 CB 1.209 7 residues pruned to eliminate duplicates Z: 11 5.335 1.750 0.317 0.210 0.800 0.400 CB 1.288 11 residues pruned to eliminate duplicates Z: 13 4.142 1.653 0.014 0.126 0.833 0.333 CB 1.368 11 residues pruned to eliminate duplicates Z: 10 8.264 1.814 0.012 0.858 1.000 0.889 CB 1.105 10 residues pruned to eliminate duplicates Z: 10 5.416 1.472 0.290 0.539 0.889 0.556 N 1.030 10 residues pruned to eliminate duplicates Z: 10 5.087 1.706 0.231 0.636 0.778 0.333 CB 0.914 10 residues pruned to eliminate duplicates Z: 8 8.160 1.937 -0.021 0.661 1.000 0.714 CB 1.401 8 residues pruned to eliminate duplicates Z: 8 9.356 1.925 0.301 0.689 1.000 0.857 CB 1.188 8 residues pruned to eliminate duplicates Z: 7 3.166 1.920 -0.103 0.440 1.000 0.667 CB 0.798 7 residues pruned to eliminate duplicates Z: 7 6.180 1.708 0.741 0.559 1.000 0.333 CB 0.801 7 residues pruned to eliminate duplicates Z: 10 10.042 1.819 0.285 0.764 1.000 0.889 CB 1.133 10 residues pruned to eliminate duplicates Z: 11 3.816 1.557 0.464 0.251 0.900 0.600 CB 0.783 Z: 10 13.068 1.923 0.623 0.812 0.889 0.556 CB 1.197 13 residues pruned to eliminate duplicates Z: 9 10.022 1.929 0.617 0.806 0.875 0.750 CB 0.994 9 residues pruned to eliminate duplicates Z: 8 9.518 1.840 0.472 0.823 1.000 0.571 CB 1.004 8 residues pruned to eliminate duplicates Z: 7 5.273 1.992 0.124 0.612 0.667 0.333 N 1.297 7 residues pruned to eliminate duplicates Z: 9 7.829 1.877 0.392 0.595 0.875 0.625 CB 1.106 9 residues pruned to eliminate duplicates Z: 9 7.039 1.866 0.259 0.584 0.875 0.625 CB 1.117 9 residues pruned to eliminate duplicates Z: 7 7.560 1.978 0.478 0.822 0.833 0.667 CB 0.959 7 residues pruned to eliminate duplicates Z: 10 6.427 1.796 0.409 0.610 0.778 0.444 CB 0.981 10 residues pruned to eliminate duplicates Z: 16 5.685 1.779 0.229 0.369 0.667 0.333 CB 1.158 11 residues pruned to eliminate duplicates Z: 6 3.200 1.399 0.226 0.432 1.000 0.400 O 0.895 6 residues pruned to eliminate duplicates Z: 10 5.576 2.092 0.110 0.280 0.778 0.222 CB 1.319 Z: 7 3.569 2.187 0.359 0.316 0.500 0.167 N 1.201 7 residues pruned to eliminate duplicates Z: 14 12.249 2.040 0.403 0.635 0.769 0.538 CB 1.359 20 residues pruned to eliminate duplicates Z: 14 10.163 1.885 0.140 0.744 0.923 0.692 CB 1.143 13 residues pruned to eliminate duplicates Z: 15 13.610 1.897 0.449 0.753 0.857 0.571 CB 1.232 15 residues pruned to eliminate duplicates Z: 9 9.289 2.056 0.339 0.602 0.875 0.500 CB 1.237 9 residues pruned to eliminate duplicates Z: 8 4.169 2.181 0.221 0.419 0.571 0.571 CB 1.127 8 residues pruned to eliminate duplicates Z: 14 7.602 1.874 0.346 0.290 0.769 0.385 N 1.376 14 residues pruned to eliminate duplicates Z: 10 5.128 2.105 -0.063 0.594 0.667 0.556 CB 1.188 10 residues pruned to eliminate duplicates Z: 10 8.308 2.103 0.124 0.566 0.778 0.667 CB 1.412 10 residues pruned to eliminate duplicates Z: 7 7.266 2.095 -0.008 0.709 0.833 0.500 CB 1.417 7 residues pruned to eliminate duplicates Z: 6 6.184 1.753 0.669 0.634 0.600 0.600 CB 1.390 6 residues pruned to eliminate duplicates Z: 17 12.335 1.919 0.321 0.605 0.875 0.500 CB 1.258 17 residues pruned to eliminate duplicates Z: 17 13.359 1.980 0.366 0.588 0.875 0.312 CB 1.297 17 residues pruned to eliminate duplicates Z: 7 2.794 1.490 1.106 0.251 0.500 0.500 CB 0.968 7 residues pruned to eliminate duplicates Z: 12 8.068 1.761 0.948 0.338 0.636 0.364 O 1.330 12 residues pruned to eliminate duplicates Z: 6 4.635 1.753 0.394 0.376 0.800 0.200 N 1.211 Z: 9 10.496 1.653 0.650 0.734 0.875 0.625 N 1.260 21 residues pruned to eliminate duplicates Z: 8 10.608 1.708 0.573 0.709 1.000 0.429 CB 1.235 8 residues pruned to eliminate duplicates Z: 10 14.059 1.863 0.757 0.590 0.889 0.556 N 1.477 8 residues pruned to eliminate duplicates Z: 9 16.991 1.866 0.636 0.796 1.000 1.000 CB 1.518 10 residues pruned to eliminate duplicates Z: 10 12.980 1.744 0.584 0.781 1.000 0.667 CB 1.223 10 residues pruned to eliminate duplicates Z: 11 13.415 1.793 0.806 0.731 0.900 0.600 N 1.182 10 residues pruned to eliminate duplicates Z: 8 11.761 1.579 0.924 0.701 1.000 0.286 N 1.217 8 residues pruned to eliminate duplicates Z: 6 9.461 2.120 0.372 0.647 1.000 0.600 N 1.268 6 residues pruned to eliminate duplicates Z: 9 7.086 1.993 0.319 0.554 0.625 0.500 CB 1.447 8 residues pruned to eliminate duplicates Z: 9 9.885 1.986 0.403 0.715 0.875 0.750 CB 1.179 10 residues pruned to eliminate duplicates Z: 10 8.082 1.938 0.284 0.648 0.778 0.556 CB 1.212 10 residues pruned to eliminate duplicates Z: 9 5.391 1.764 0.174 0.573 0.750 0.375 CB 1.143 9 residues pruned to eliminate duplicates Z: 9 10.594 1.922 0.421 0.686 0.875 0.625 CB 1.322 8 residues pruned to eliminate duplicates Z: 8 10.650 2.019 0.293 0.727 1.000 0.857 CB 1.257 8 residues pruned to eliminate duplicates Z: 11 9.146 1.785 0.360 0.676 1.000 0.700 CB 1.013 11 residues pruned to eliminate duplicates Z: 6 7.098 1.866 0.311 0.586 1.000 0.600 CB 1.195 Z: 6 8.834 1.847 0.354 0.857 1.000 0.800 CB 1.164 6 residues pruned to eliminate duplicates Z: 6 10.136 1.834 0.462 0.844 1.000 0.600 CB 1.258 6 residues pruned to eliminate duplicates Z: 8 10.294 1.892 0.691 0.724 1.000 0.429 CB 0.994 8 residues pruned to eliminate duplicates Z: 8 14.052 1.858 0.903 0.818 1.000 0.571 CB 1.140 9 residues pruned to eliminate duplicates Z: 6 6.146 1.763 0.663 0.588 0.800 0.400 CB 1.077 6 residues pruned to eliminate duplicates Z: 6 3.150 1.855 0.439 0.723 0.600 0.600 CB 0.719 6 residues pruned to eliminate duplicates Z: 14 5.501 1.465 0.210 0.334 0.923 0.385 N 1.118 6 residues pruned to eliminate duplicates Z: 8 6.470 1.491 0.385 0.736 0.857 0.429 O 1.118 8 residues pruned to eliminate duplicates Z: 7 6.485 1.627 0.520 0.519 0.833 0.667 N 1.261 9 residues pruned to eliminate duplicates Z: 7 6.834 1.610 0.334 0.761 1.000 0.333 N 1.030 7 residues pruned to eliminate duplicates Z: 11 5.286 1.607 0.133 0.401 0.900 0.200 CB 1.131 11 residues pruned to eliminate duplicates Z: 7 5.553 1.716 0.388 0.546 0.667 0.333 N 1.366 7 residues pruned to eliminate duplicates 6 1.298 1.471 0.015 0.489 1.000 0.600 CB 0.393 ? Z: 16 6.029 1.475 0.422 0.345 0.800 0.133 CB 1.098 13 residues pruned to eliminate duplicates Z: 6 2.228 1.710 0.330 0.100 0.600 0.600 CB 1.217 6 residues pruned to eliminate duplicates Z: 9 5.576 1.698 0.355 0.428 0.750 0.500 N 1.231 9 residues pruned to eliminate duplicates Z: 18 11.817 1.885 0.332 0.520 0.882 0.529 CB 1.269 18 residues pruned to eliminate duplicates Z: 20 11.241 1.842 0.287 0.535 0.842 0.632 CB 1.248 20 residues pruned to eliminate duplicates Z: 24 13.600 1.893 0.417 0.453 0.826 0.565 CB 1.343 25 residues pruned to eliminate duplicates Z: 11 5.906 1.684 -0.039 0.538 0.800 0.600 CB 1.389 11 residues pruned to eliminate duplicates Z: 21 13.200 1.938 0.204 0.446 0.850 0.600 CB 1.573 21 residues pruned to eliminate duplicates Z: 8 9.389 1.849 0.360 0.552 0.857 0.429 N 1.565 9 residues pruned to eliminate duplicates Z: 11 9.354 1.847 0.405 0.647 0.800 0.500 CB 1.243 14 residues pruned to eliminate duplicates Z: 13 7.320 1.634 0.327 0.624 0.750 0.583 CB 1.156 13 residues pruned to eliminate duplicates Z: 23 13.186 1.934 0.293 0.479 0.864 0.591 CB 1.329 23 residues pruned to eliminate duplicates Z: 8 3.299 1.516 0.496 0.446 0.714 0.429 CB 0.814 Z: 9 8.269 1.845 0.786 0.732 0.875 0.500 CB 0.823 8 residues pruned to eliminate duplicates Z: 15 8.822 1.689 0.512 0.489 0.786 0.429 CB 1.188 24 residues pruned to eliminate duplicates Z: 22 7.985 1.725 0.393 0.500 0.619 0.381 CB 1.172 22 residues pruned to eliminate duplicates Z: 8 4.954 1.546 0.799 0.553 0.714 0.286 CB 0.895 8 residues pruned to eliminate duplicates Z: 12 9.453 1.750 0.671 0.626 0.727 0.273 CB 1.190 12 residues pruned to eliminate duplicates Z: 8 7.398 1.665 0.506 0.485 0.857 0.857 CB 1.321 8 residues pruned to eliminate duplicates Z: 9 4.725 1.594 0.546 0.421 0.625 0.500 CB 1.177 9 residues pruned to eliminate duplicates Z: 13 10.940 1.622 0.668 0.499 0.833 0.500 CA 1.402 22 residues pruned to eliminate duplicates Z: 10 9.342 1.614 0.334 0.769 0.889 0.556 CA 1.282 10 residues pruned to eliminate duplicates Z: 10 12.300 1.740 0.485 0.508 1.000 0.667 O 1.574 10 residues pruned to eliminate duplicates Z: 14 10.011 1.636 0.436 0.485 0.846 0.538 O 1.418 14 residues pruned to eliminate duplicates Z: 10 11.126 1.656 0.522 0.644 0.889 0.556 O 1.447 10 residues pruned to eliminate duplicates Z: 13 12.255 1.695 0.524 0.594 0.917 0.750 CB 1.365 13 residues pruned to eliminate duplicates Z: 14 13.041 1.645 0.507 0.633 0.923 0.769 CB 1.395 14 residues pruned to eliminate duplicates Z: 11 4.119 1.481 0.405 0.236 0.700 0.300 N 1.215 11 residues pruned to eliminate duplicates Z: 12 9.096 1.691 0.382 0.693 0.727 0.455 CB 1.353 12 residues pruned to eliminate duplicates Z: 11 5.999 1.839 0.234 0.458 0.800 0.500 CB 1.091 11 residues pruned to eliminate duplicates Z: 9 5.901 2.067 -0.077 0.409 0.875 0.375 CB 1.375 9 residues pruned to eliminate duplicates Z: 10 7.086 2.050 0.297 0.400 0.889 0.333 CB 1.111 10 residues pruned to eliminate duplicates Z: 11 5.946 1.973 0.150 0.334 0.800 0.400 CB 1.242 11 residues pruned to eliminate duplicates Z: 11 6.232 1.942 0.199 0.293 0.800 0.400 CB 1.335 11 residues pruned to eliminate duplicates Z: 10 8.131 2.015 0.477 0.376 0.889 0.444 CB 1.170 9 residues pruned to eliminate duplicates Z: 6 3.302 1.277 0.408 0.321 1.000 0.800 O 1.001 6 residues pruned to eliminate duplicates Z: 9 6.428 1.699 0.280 0.390 0.875 0.500 N 1.342 11 residues pruned to eliminate duplicates Z: 9 6.809 1.792 0.782 0.282 0.750 0.250 CB 1.285 9 residues pruned to eliminate duplicates Z: 12 6.147 2.035 0.603 0.266 0.727 0.364 CB 1.021 12 residues pruned to eliminate duplicates Z: 17 9.696 1.931 0.424 0.496 0.938 0.562 CB 0.944 17 residues pruned to eliminate duplicates Z: 6 8.069 1.494 0.959 0.628 1.000 1.000 N 1.093 6 residues pruned to eliminate duplicates Z: 23 8.854 1.899 0.334 0.427 0.864 0.500 CB 0.931 23 residues pruned to eliminate duplicates Z: 29 13.468 1.950 0.265 0.475 0.929 0.429 CB 1.140 28 residues pruned to eliminate duplicates Z: 6 3.574 1.568 0.341 0.366 0.800 0.200 CA 1.098 6 residues pruned to eliminate duplicates Z: 13 7.715 1.839 0.362 0.450 0.833 0.583 CB 1.123 12 residues pruned to eliminate duplicates Z: 7 5.321 1.496 0.577 0.355 1.000 0.333 O 1.077 9 residues pruned to eliminate duplicates Z: 6 3.848 1.419 0.772 0.395 1.000 0.400 O 0.765 6 residues pruned to eliminate duplicates Z: 6 8.691 1.689 0.340 0.834 1.000 0.800 CB 1.288 6 residues pruned to eliminate duplicates Z: 12 5.306 1.756 0.278 0.264 0.818 0.455 CB 1.140 5 residues pruned to eliminate duplicates Z: 12 5.638 1.797 0.287 0.303 0.818 0.364 CB 1.119 13 residues pruned to eliminate duplicates Z: 9 3.634 1.499 0.692 0.451 0.750 0.625 CB 0.711 9 residues pruned to eliminate duplicates Z: 13 6.226 1.766 0.210 0.369 0.917 0.583 CB 1.056 12 residues pruned to eliminate duplicates Z: 6 2.143 1.683 0.323 0.261 0.600 0.200 N 0.943 6 residues pruned to eliminate duplicates Z: 17 6.472 1.907 0.189 0.238 0.750 0.250 CB 1.288 17 residues pruned to eliminate duplicates Z: 7 3.428 1.687 0.513 0.297 0.667 0.333 N 1.032 7 residues pruned to eliminate duplicates Z: 20 14.309 1.985 0.307 0.527 0.895 0.579 CB 1.377 20 residues pruned to eliminate duplicates Z: 23 10.049 1.918 0.299 0.475 0.727 0.500 CB 1.213 23 residues pruned to eliminate duplicates Z: 18 7.876 1.732 0.357 0.427 0.824 0.529 CB 1.065 18 residues pruned to eliminate duplicates Z: 12 7.385 1.744 0.128 0.583 0.818 0.636 CB 1.278 12 residues pruned to eliminate duplicates Z: 20 14.420 1.951 0.512 0.619 0.842 0.579 CB 1.190 20 residues pruned to eliminate duplicates Z: 21 18.139 2.039 0.377 0.525 0.950 0.650 CB 1.483 21 residues pruned to eliminate duplicates Z: 23 15.726 1.889 0.413 0.464 0.864 0.591 CB 1.509 23 residues pruned to eliminate duplicates Z: 32 16.591 1.920 0.412 0.556 0.839 0.516 CB 1.241 32 residues pruned to eliminate duplicates Z: 31 14.085 1.901 0.383 0.495 0.867 0.433 CB 1.134 31 residues pruned to eliminate duplicates Z: 20 14.770 1.876 0.459 0.491 0.895 0.579 N 1.397 20 residues pruned to eliminate duplicates Z: 13 14.677 2.108 0.244 0.785 1.000 0.917 CB 1.257 13 residues pruned to eliminate duplicates Z: 19 16.162 2.083 0.434 0.606 0.833 0.778 CB 1.383 19 residues pruned to eliminate duplicates Z: 25 13.096 1.980 0.288 0.531 0.833 0.583 CB 1.219 25 residues pruned to eliminate duplicates Z: 25 16.491 1.952 0.353 0.624 0.917 0.708 CB 1.237 25 residues pruned to eliminate duplicates Z: 20 18.910 2.079 0.311 0.612 1.000 0.737 CB 1.431 20 residues pruned to eliminate duplicates Z: 19 15.072 2.080 0.176 0.608 0.889 0.389 CB 1.475 19 residues pruned to eliminate duplicates Z: 17 18.572 2.117 0.393 0.642 0.812 0.625 CB 1.696 17 residues pruned to eliminate duplicates Z: 28 19.042 1.952 0.292 0.628 0.889 0.630 CB 1.449 28 residues pruned to eliminate duplicates Z: 23 17.091 2.014 0.537 0.645 0.909 0.682 CB 1.131 23 residues pruned to eliminate duplicates Z: 23 20.117 2.020 0.406 0.668 1.000 0.682 CB 1.293 23 residues pruned to eliminate duplicates Z: 23 19.163 2.024 0.441 0.648 0.955 0.682 CB 1.279 23 residues pruned to eliminate duplicates Z: 25 19.418 2.007 0.511 0.681 0.958 0.625 CB 1.155 25 residues pruned to eliminate duplicates Z: 30 23.331 1.996 0.497 0.664 0.966 0.690 CB 1.291 30 residues pruned to eliminate duplicates Z: 28 20.092 1.985 0.568 0.672 0.926 0.593 CB 1.145 28 residues pruned to eliminate duplicates Z: 22 16.636 2.043 0.410 0.610 0.857 0.619 CB 1.324 22 residues pruned to eliminate duplicates Z: 16 5.682 1.624 0.627 0.555 0.800 0.533 CB 0.658 16 residues pruned to eliminate duplicates Z: 25 19.889 2.047 0.346 0.651 0.917 0.792 CB 1.397 25 residues pruned to eliminate duplicates Z: 29 22.216 1.934 0.496 0.624 0.929 0.571 CB 1.391 29 residues pruned to eliminate duplicates Z: 27 19.186 1.904 0.440 0.617 0.923 0.654 CB 1.330 27 residues pruned to eliminate duplicates 282 residues left after pruning, divided into chains as follows: A: 8 B: 15 C: 8 D: 10 E: 9 F: 11 G: 11 H: 20 I: 6 J: 10 K: 7 L: 6 M: 8 N: 27 O: 16 P: 10 Q: 39 R: 35 S: 26 CC for partial structure against native data = 14.07 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.494, Connect. = 0.685 for dens.mod. cycle 1 = 0.300, Contrast = 0.563, Connect. = 0.704 for dens.mod. cycle 2 = 0.300, Contrast = 0.595, Connect. = 0.733 for dens.mod. cycle 3 = 0.300, Contrast = 0.588, Connect. = 0.739 for dens.mod. cycle 4 = 0.300, Contrast = 0.585, Connect. = 0.744 for dens.mod. cycle 5 = 0.300, Contrast = 0.582, Connect. = 0.748 for dens.mod. cycle 6 = 0.300, Contrast = 0.581, Connect. = 0.752 for dens.mod. cycle 7 = 0.300, Contrast = 0.579, Connect. = 0.754 for dens.mod. cycle 8 = 0.300, Contrast = 0.577, Connect. = 0.756 for dens.mod. cycle 9 = 0.300, Contrast = 0.576, Connect. = 0.758 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3109 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 693 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 16.417 2.218 0.366 0.452 0.933 0.600 CB 1.574 B: 17 17.443 1.846 0.702 0.853 1.000 0.875 CB 1.026 8 residues pruned to eliminate duplicates C: 13 15.798 2.085 0.166 0.750 0.917 0.833 CB 1.638 13 residues pruned to eliminate duplicates D: 13 18.763 2.130 0.326 0.817 1.000 0.833 CB 1.457 13 residues pruned to eliminate duplicates E: 13 18.284 2.155 0.259 0.817 1.000 0.917 CB 1.476 16 residues pruned to eliminate duplicates F: 8 5.262 1.848 0.369 0.500 0.714 0.429 N 1.101 G: 10 5.326 1.861 0.528 0.412 0.556 0.333 N 1.233 9 residues pruned to eliminate duplicates H: 21 17.660 1.998 0.568 0.820 0.850 0.650 CB 1.123 21 residues pruned to eliminate duplicates I: 8 17.273 2.144 0.763 0.838 0.857 0.857 CB 1.506 8 residues pruned to eliminate duplicates J: 14 10.945 1.687 0.334 0.768 0.923 0.615 CB 1.152 K: 8 3.340 1.808 -0.322 0.691 0.857 0.429 CB 1.008 L: 7 3.532 1.727 0.123 0.272 0.667 0.333 CB 1.444 M: 6 9.614 1.852 0.388 0.843 1.000 1.000 CB 1.246 N: 14 14.551 1.896 0.470 0.746 0.846 0.538 O 1.373 14 residues pruned to eliminate duplicates O: 6 10.379 2.012 0.340 0.756 1.000 0.800 N 1.371 P: 6 7.674 1.936 0.558 0.434 1.000 0.600 CB 1.218 Q: 10 7.008 1.743 0.086 0.613 0.778 0.667 CB 1.425 R: 9 3.954 2.175 -0.173 0.304 0.625 0.500 N 1.546 9 residues pruned to eliminate duplicates S: 16 9.141 1.902 0.516 0.798 1.000 0.667 CB 0.631 T: 11 13.288 2.001 0.295 0.868 0.900 0.700 CB 1.316 11 residues pruned to eliminate duplicates U: 11 14.259 2.335 0.333 0.796 0.800 0.600 CB 1.397 11 residues pruned to eliminate duplicates V: 10 5.100 2.015 0.386 0.895 0.889 0.778 CB 0.491 10 residues pruned to eliminate duplicates W: 9 11.427 1.857 0.204 0.829 0.875 0.875 CB 1.554 X: 9 6.640 1.600 0.793 0.336 0.750 0.375 O 1.305 Y: 22 22.325 2.031 0.501 0.877 1.000 0.857 CB 1.161 22 residues pruned to eliminate duplicates Z: 8 5.252 1.683 0.509 0.335 0.714 0.286 O 1.310 Z: 32 15.401 2.022 0.295 0.505 0.839 0.581 CB 1.254 19 residues pruned to eliminate duplicates Z: 8 5.188 1.682 0.086 0.379 1.000 0.286 CB 1.222 Z: 8 7.378 1.794 0.418 0.747 0.857 0.571 CB 1.026 8 residues pruned to eliminate duplicates Z: 9 5.024 1.602 -0.136 0.808 0.875 0.875 O 1.121 9 residues pruned to eliminate duplicates Z: 6 9.932 1.681 0.626 0.821 1.000 0.600 N 1.230 Z: 10 9.123 1.720 0.559 0.839 0.778 0.778 CB 1.089 12 residues pruned to eliminate duplicates Z: 15 17.286 1.860 0.679 0.755 1.000 0.643 CB 1.178 6 residues pruned to eliminate duplicates Z: 6 5.288 1.721 0.766 0.473 0.600 0.400 N 1.333 Z: 9 9.359 1.805 0.405 0.561 0.875 0.625 N 1.405 10 residues pruned to eliminate duplicates Z: 6 2.583 1.685 -0.053 0.536 1.000 0.400 CB 0.698 6 residues pruned to eliminate duplicates Z: 7 7.393 1.753 0.298 0.759 0.833 0.667 O 1.264 Z: 7 2.744 1.794 0.275 0.376 0.500 0.500 CB 1.118 Z: 8 4.798 1.884 -0.049 0.601 0.857 0.571 CB 1.072 Z: 8 4.235 1.731 0.246 0.701 0.714 0.571 CB 0.865 Z: 7 4.601 2.007 0.318 0.335 0.667 0.500 CB 1.277 5 residues pruned to eliminate duplicates Z: 11 7.024 1.841 0.301 0.453 0.800 0.500 CB 1.217 Z: 14 7.954 1.969 0.472 0.354 0.846 0.385 CB 1.054 Z: 7 8.715 1.981 0.253 0.491 1.000 0.667 CB 1.447 8 residues pruned to eliminate duplicates Z: 16 5.671 1.591 0.383 0.240 0.867 0.400 CB 1.037 15 residues pruned to eliminate duplicates Z: 6 6.138 2.001 0.182 0.426 1.000 0.600 CB 1.253 Z: 11 8.246 1.876 0.676 0.376 0.800 0.200 CB 1.183 Z: 6 6.784 2.025 -0.184 0.851 1.000 1.000 CB 1.359 Z: 13 5.042 1.740 0.202 0.336 0.917 0.417 CB 0.909 Z: 7 6.686 1.866 0.372 0.798 0.833 0.667 CB 0.985 5 residues pruned to eliminate duplicates Z: 6 6.032 1.608 0.439 0.827 1.000 0.800 CB 0.878 6 residues pruned to eliminate duplicates Z: 6 2.204 1.995 0.528 0.228 0.600 0.400 N 0.740 6 residues pruned to eliminate duplicates Z: 8 9.607 2.151 0.231 0.591 0.857 0.571 N 1.466 8 residues pruned to eliminate duplicates Z: 6 2.960 1.500 0.316 0.300 0.800 0.600 CB 1.049 Z: 9 6.923 1.759 0.667 0.322 0.750 0.375 CB 1.354 Z: 9 6.629 1.758 0.091 0.608 0.750 0.750 O 1.470 9 residues pruned to eliminate duplicates Z: 6 2.218 1.609 1.158 0.596 0.400 0.400 N 0.652 Z: 10 3.424 1.459 0.232 0.329 0.889 0.556 CB 0.862 Z: 10 6.604 1.803 0.201 0.846 1.000 0.667 CB 0.756 Z: 8 7.707 1.936 0.627 0.826 0.857 0.429 CB 0.814 5 residues pruned to eliminate duplicates Z: 7 3.666 1.355 0.542 0.392 0.833 0.833 N 0.964 Z: 7 8.507 1.700 0.548 0.703 0.833 0.500 O 1.316 Z: 8 3.958 1.920 0.223 0.627 0.857 0.714 CB 0.659 8 residues pruned to eliminate duplicates Z: 16 11.382 1.965 0.447 0.809 0.867 0.800 CB 0.911 16 residues pruned to eliminate duplicates Z: 7 2.372 1.415 0.084 0.678 0.833 0.833 CB 0.644 Z: 6 2.236 1.287 0.744 0.554 0.600 0.600 N 0.704 Z: 7 4.790 1.572 0.497 0.643 0.667 0.667 N 1.090 5 residues pruned to eliminate duplicates Z: 7 3.056 1.708 0.097 0.747 0.833 0.667 CB 0.640 Z: 13 5.889 1.541 0.186 0.800 0.917 0.583 CB 0.780 10 residues pruned to eliminate duplicates Z: 21 15.025 1.995 0.297 0.584 0.900 0.650 CB 1.331 20 residues pruned to eliminate duplicates Z: 15 3.295 1.493 0.144 0.254 0.714 0.214 CB 0.957 Z: 8 6.535 1.910 0.136 0.448 1.000 0.571 N 1.202 Z: 16 11.132 1.850 0.822 0.514 0.867 0.533 CB 0.970 14 residues pruned to eliminate duplicates Z: 8 2.042 1.318 0.772 0.214 0.571 0.286 CB 0.810 Z: 6 4.543 1.721 -0.177 0.837 1.000 1.000 CB 1.073 Z: 11 2.606 1.880 0.535 0.189 0.600 0.300 CB 0.691 11 residues pruned to eliminate duplicates 7 1.485 1.341 0.731 0.641 0.667 0.333 CB 0.343 ? Z: 6 5.146 1.344 1.113 0.781 0.800 0.400 N 0.790 Z: 8 6.722 1.620 0.423 0.838 1.000 0.857 CB 0.824 Z: 11 6.327 1.732 0.516 0.526 0.900 0.700 CB 0.825 9 residues pruned to eliminate duplicates 7 1.989 1.763 0.276 0.494 0.833 0.833 CB 0.436 ? Z: 9 3.370 1.850 0.238 0.458 0.750 0.375 CB 0.724 Z: 15 14.237 1.937 0.606 0.609 0.857 0.571 CB 1.286 14 residues pruned to eliminate duplicates Z: 8 6.098 1.449 0.486 0.696 0.714 0.571 CB 1.253 Z: 6 3.760 1.777 0.035 0.371 1.000 0.600 CB 1.050 Z: 7 2.639 2.029 -0.035 0.295 0.833 0.667 CB 0.831 7 residues pruned to eliminate duplicates Z: 6 2.773 1.801 0.134 0.389 0.600 0.600 CB 1.138 Z: 9 6.178 1.826 0.265 0.560 0.875 0.625 CB 1.020 Z: 18 6.733 1.628 0.279 0.347 0.765 0.529 CB 1.210 18 residues pruned to eliminate duplicates Z: 7 8.792 1.763 0.419 0.569 1.000 0.500 CB 1.342 Z: 15 5.939 1.600 0.301 0.330 0.786 0.429 CB 1.169 15 residues pruned to eliminate duplicates Z: 6 5.314 1.679 0.130 0.684 1.000 0.400 CB 1.058 Z: 6 5.343 1.785 -0.171 0.679 1.000 0.400 O 1.369 6 residues pruned to eliminate duplicates Z: 7 5.419 1.915 0.169 0.478 0.833 0.667 CB 1.212 Z: 14 7.951 1.927 0.487 0.503 0.769 0.538 CB 0.997 14 residues pruned to eliminate duplicates Z: 8 5.149 1.394 0.345 0.654 0.857 0.429 CB 1.049 Z: 7 6.095 1.622 0.352 0.828 0.833 0.500 CB 1.025 6 residues pruned to eliminate duplicates Z: 19 9.835 1.897 0.120 0.526 0.778 0.444 CB 1.367 10 residues pruned to eliminate duplicates Z: 9 6.203 1.810 0.136 0.488 0.875 0.375 CB 1.234 9 residues pruned to eliminate duplicates Z: 11 9.197 1.905 0.479 0.480 0.800 0.600 CB 1.317 11 residues pruned to eliminate duplicates Z: 7 5.586 1.729 0.322 0.696 0.833 0.667 CB 1.001 7 residues pruned to eliminate duplicates 6 1.159 1.610 0.625 0.100 0.400 0.200 CB 0.825 ? Z: 13 2.970 1.593 0.227 0.293 0.750 0.333 CB 0.737 Z: 9 3.854 1.887 0.133 0.254 0.750 0.375 CB 1.127 8 residues pruned to eliminate duplicates Z: 23 10.087 1.762 0.453 0.444 0.818 0.364 CB 1.088 23 residues pruned to eliminate duplicates Z: 8 3.880 1.585 0.225 0.532 0.857 0.571 CB 0.854 Z: 6 2.707 1.508 0.397 0.382 0.800 0.800 CB 0.814 Z: 8 3.864 1.494 0.230 0.413 0.857 0.429 N 1.015 Z: 6 2.251 1.323 0.559 0.362 0.800 0.600 CB 0.708 Z: 6 4.936 1.918 0.109 0.423 1.000 0.600 CB 1.124 6 residues pruned to eliminate duplicates Z: 8 5.809 1.390 0.418 0.734 0.857 0.857 CB 1.054 8 residues pruned to eliminate duplicates Z: 22 24.178 1.991 0.548 0.874 1.000 0.714 CB 1.246 23 residues pruned to eliminate duplicates Z: 6 6.280 1.561 0.550 0.468 1.000 0.400 O 1.199 5 residues pruned to eliminate duplicates Z: 6 8.124 1.708 0.428 0.820 0.800 0.800 CB 1.411 7 residues pruned to eliminate duplicates Z: 8 7.326 1.606 0.797 0.376 0.857 0.286 CB 1.278 8 residues pruned to eliminate duplicates Z: 8 3.283 1.476 0.159 0.519 0.857 0.429 CB 0.831 Z: 6 2.447 1.819 0.545 0.282 0.800 0.200 CB 0.623 Z: 8 7.553 1.961 0.384 0.753 0.857 0.857 CB 0.980 Z: 11 4.374 1.820 0.211 0.325 0.700 0.200 CB 1.087 Z: 11 7.277 1.657 0.155 0.811 0.800 0.800 CB 1.146 9 residues pruned to eliminate duplicates 6 1.013 1.511 0.454 0.570 0.400 0.400 N 0.482 ? Z: 7 6.218 1.700 0.179 0.536 1.000 0.833 O 1.223 7 residues pruned to eliminate duplicates Z: 7 8.172 1.649 0.225 0.880 1.000 1.000 CB 1.197 7 residues pruned to eliminate duplicates Z: 6 3.987 1.394 0.424 0.351 1.000 0.800 O 1.056 Z: 7 4.332 1.723 0.553 0.203 0.833 0.500 N 1.129 8 residues pruned to eliminate duplicates Z: 10 2.100 1.638 0.129 0.176 0.667 0.222 CB 0.840 Z: 11 4.979 1.811 0.765 0.488 0.500 0.300 CB 0.996 11 residues pruned to eliminate duplicates Z: 14 9.381 1.866 0.381 0.561 0.769 0.462 CB 1.237 14 residues pruned to eliminate duplicates Z: 6 3.624 1.429 0.576 0.417 1.000 0.600 CB 0.785 Z: 8 4.533 1.758 -0.025 0.554 1.000 1.000 N 0.949 8 residues pruned to eliminate duplicates Z: 8 3.113 1.754 0.365 0.323 0.571 0.571 CB 1.045 Z: 6 3.784 1.623 -0.334 0.863 1.000 1.000 CB 1.149 Z: 11 6.346 1.498 0.632 0.594 0.800 0.400 CB 0.938 Z: 9 6.993 1.810 0.257 0.419 0.875 0.500 CB 1.351 8 residues pruned to eliminate duplicates Z: 6 3.515 1.766 0.417 0.791 1.000 0.800 CB 0.487 6 residues pruned to eliminate duplicates Z: 6 2.815 1.500 0.407 0.396 0.600 0.400 N 1.110 Z: 8 8.506 1.543 0.585 0.532 1.000 0.571 CB 1.274 6 residues pruned to eliminate duplicates Z: 6 4.854 1.891 0.140 0.868 1.000 0.800 CB 0.736 6 residues pruned to eliminate duplicates Z: 7 3.387 1.567 0.570 0.367 0.667 0.333 CB 0.972 6 1.932 1.293 0.326 0.381 0.600 0.200 O 0.954 ? Z: 9 2.272 1.774 0.100 0.360 0.625 0.500 CB 0.765 7 1.678 1.134 0.639 0.243 0.500 0.333 N 0.992 ? Z: 17 11.701 1.835 0.437 0.485 0.938 0.500 CB 1.201 17 residues pruned to eliminate duplicates Z: 7 2.729 1.670 1.019 0.353 0.333 0.333 CB 1.161 Z: 8 4.072 1.663 0.709 0.469 0.571 0.429 CB 0.978 Z: 9 3.605 1.565 0.567 0.182 0.625 0.250 CB 1.219 Z: 8 2.797 1.153 0.350 0.465 1.000 0.857 N 0.704 Z: 6 2.370 1.263 1.162 0.298 0.800 0.600 O 0.608 Z: 6 2.778 1.594 0.551 0.654 0.800 0.600 CB 0.544 6 residues pruned to eliminate duplicates Z: 7 9.830 1.883 0.281 0.891 1.000 0.833 CB 1.196 7 residues pruned to eliminate duplicates Z: 6 5.508 2.024 -0.102 0.538 1.000 0.400 CB 1.307 7 residues pruned to eliminate duplicates Z: 12 3.702 1.669 0.147 0.373 0.727 0.455 CB 0.918 11 residues pruned to eliminate duplicates Z: 7 3.792 1.244 0.567 0.515 1.000 0.500 N 0.782 Z: 10 4.269 1.399 0.340 0.392 0.778 0.556 CB 1.095 Z: 7 9.266 1.774 0.629 0.390 1.000 0.500 CB 1.472 7 residues pruned to eliminate duplicates Z: 7 3.285 1.307 1.049 0.307 0.667 0.500 N 0.931 Z: 7 3.979 1.394 0.542 0.413 0.833 0.667 N 0.993 Z: 8 2.687 1.953 0.162 0.233 0.571 0.286 CB 1.068 Z: 12 5.592 1.779 0.378 0.332 0.727 0.455 CB 1.137 10 residues pruned to eliminate duplicates Z: 12 4.894 1.679 0.276 0.307 0.818 0.364 CB 1.043 6 1.515 1.273 0.379 0.100 0.800 0.400 CB 0.804 ? Z: 6 2.368 1.537 0.794 0.255 0.600 0.200 N 0.848 Z: 6 2.171 1.690 0.109 0.323 0.600 0.600 CB 1.050 6 1.965 1.293 0.685 0.403 0.600 0.600 C 0.745 ? Z: 10 3.270 1.606 0.375 0.298 0.778 0.333 CB 0.795 8 residues pruned to eliminate duplicates 7 1.690 1.384 0.332 0.248 0.833 0.333 CB 0.600 ? Z: 8 5.168 1.652 0.462 0.568 0.714 0.571 CB 1.060 8 residues pruned to eliminate duplicates Z: 7 2.194 1.427 0.593 0.238 0.500 0.333 CB 1.067 Z: 7 2.563 1.543 0.445 0.297 0.667 0.500 CB 0.883 Z: 6 2.151 1.256 0.342 0.464 0.800 0.800 CB 0.741 Z: 9 2.013 1.495 0.399 0.245 0.625 0.375 CB 0.731 Z: 11 4.600 1.780 0.342 0.307 0.700 0.400 N 1.078 11 residues pruned to eliminate duplicates Z: 9 2.984 1.511 0.497 0.334 0.750 0.375 CB 0.746 Z: 15 4.117 1.637 0.122 0.377 0.714 0.500 CB 0.956 9 residues pruned to eliminate duplicates Z: 7 3.099 1.576 0.207 0.324 0.833 0.333 CB 0.969 Z: 6 2.293 1.527 0.393 0.293 0.800 0.400 CB 0.760 Z: 7 2.261 1.304 0.817 0.235 0.500 0.333 N 1.060 Z: 12 3.930 1.395 0.240 0.447 0.727 0.545 CB 0.996 10 1.788 1.349 0.092 0.454 0.778 0.556 CB 0.545 ? Z: 9 3.686 1.569 0.063 0.395 0.750 0.250 N 1.164 Z: 9 3.688 1.634 0.528 0.218 0.750 0.375 CB 0.969 Z: 6 9.255 1.691 0.737 0.819 0.800 0.600 N 1.335 Z: 10 8.108 2.062 0.437 0.469 0.778 0.556 CB 1.210 9 residues pruned to eliminate duplicates Z: 12 7.917 1.532 0.611 0.453 1.000 0.545 CB 1.015 Z: 10 3.430 1.693 0.158 0.303 0.667 0.333 CB 1.089 Z: 15 5.060 1.545 0.349 0.285 0.929 0.357 CB 0.890 12 residues pruned to eliminate duplicates Z: 11 3.444 1.652 0.269 0.270 0.700 0.300 CB 0.963 11 residues pruned to eliminate duplicates Z: 6 6.105 1.660 0.190 0.825 1.000 1.000 CB 1.043 7 residues pruned to eliminate duplicates Z: 7 2.556 1.339 0.487 0.379 0.833 0.333 N 0.715 Z: 7 3.783 1.404 0.333 0.459 0.833 0.333 CB 1.033 Z: 6 6.192 1.920 -0.145 0.825 1.000 0.600 CB 1.274 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 7.768 1.947 -0.048 0.598 1.000 0.667 CB 1.558 7 residues pruned to eliminate duplicates Z: 8 5.445 1.876 0.199 0.421 0.714 0.286 CB 1.391 8 residues pruned to eliminate duplicates Z: 8 4.756 1.499 0.418 0.356 0.857 0.714 CB 1.152 8 residues pruned to eliminate duplicates Z: 7 8.308 1.937 0.125 0.657 1.000 0.667 CB 1.345 8 residues pruned to eliminate duplicates Z: 7 3.428 1.519 0.697 0.472 0.667 0.167 CB 0.838 7 residues pruned to eliminate duplicates Z: 7 4.286 1.728 0.207 0.305 0.833 0.500 CB 1.250 7 residues pruned to eliminate duplicates Z: 14 16.169 2.006 0.804 0.516 0.846 0.538 CB 1.441 15 residues pruned to eliminate duplicates Z: 6 2.928 1.701 0.362 0.149 0.800 0.600 CB 1.089 6 residues pruned to eliminate duplicates Z: 7 7.075 1.929 0.363 0.455 0.833 0.500 N 1.380 7 residues pruned to eliminate duplicates Z: 10 6.397 2.092 0.488 0.494 0.667 0.556 CB 1.034 10 residues pruned to eliminate duplicates Z: 20 9.791 1.792 0.472 0.403 0.895 0.368 CB 1.054 16 residues pruned to eliminate duplicates Z: 8 4.172 1.330 0.874 0.403 0.857 0.286 CB 0.817 8 residues pruned to eliminate duplicates Z: 8 5.045 1.991 0.234 0.326 0.714 0.286 CB 1.315 7 residues pruned to eliminate duplicates Z: 7 3.977 1.574 0.743 0.395 0.667 0.333 O 0.993 7 residues pruned to eliminate duplicates Z: 12 6.651 1.670 0.512 0.137 0.909 0.455 N 1.370 20 residues pruned to eliminate duplicates Z: 18 5.738 1.691 0.310 0.262 0.706 0.353 CB 1.168 7 residues pruned to eliminate duplicates Z: 12 10.047 1.679 0.538 0.840 1.000 0.727 CB 0.875 10 residues pruned to eliminate duplicates Z: 7 11.654 1.865 0.559 0.813 1.000 0.667 CB 1.246 7 residues pruned to eliminate duplicates Z: 8 13.566 1.894 0.704 0.846 1.000 0.571 CB 1.180 11 residues pruned to eliminate duplicates Z: 9 6.696 1.775 0.830 0.883 0.750 0.625 CB 0.703 7 residues pruned to eliminate duplicates Z: 8 9.137 1.833 0.792 0.694 0.857 0.857 CB 1.027 10 residues pruned to eliminate duplicates Z: 7 8.816 1.880 0.734 0.851 0.833 0.833 CB 0.981 7 residues pruned to eliminate duplicates Z: 6 7.333 1.903 0.972 0.830 0.800 0.600 CB 0.822 6 residues pruned to eliminate duplicates Z: 7 5.803 1.985 0.303 0.794 0.833 0.500 CB 0.850 6 residues pruned to eliminate duplicates Z: 10 5.764 1.449 0.403 0.621 0.778 0.333 N 1.084 6 residues pruned to eliminate duplicates Z: 6 3.536 1.652 0.087 0.621 0.600 0.400 O 1.309 6 residues pruned to eliminate duplicates Z: 18 12.326 1.989 0.244 0.661 0.824 0.412 CB 1.264 18 residues pruned to eliminate duplicates Z: 8 13.488 1.937 0.314 0.766 1.000 0.714 N 1.582 8 residues pruned to eliminate duplicates Z: 13 12.238 1.991 0.276 0.659 0.833 0.500 N 1.440 13 residues pruned to eliminate duplicates Z: 9 10.958 2.110 0.546 0.451 0.875 0.375 CB 1.428 9 residues pruned to eliminate duplicates Z: 13 8.339 1.936 0.390 0.476 0.750 0.333 CB 1.223 13 residues pruned to eliminate duplicates Z: 11 10.296 1.932 0.412 0.533 0.800 0.500 N 1.443 11 residues pruned to eliminate duplicates Z: 13 7.753 1.795 0.252 0.405 0.833 0.500 CB 1.322 13 residues pruned to eliminate duplicates Z: 14 6.272 1.913 0.206 0.456 0.769 0.615 CB 1.025 14 residues pruned to eliminate duplicates Z: 12 13.764 1.970 0.276 0.675 1.000 0.636 CB 1.405 12 residues pruned to eliminate duplicates Z: 14 11.363 2.002 0.295 0.564 0.923 0.538 CB 1.237 14 residues pruned to eliminate duplicates Z: 14 8.972 1.918 0.234 0.596 0.846 0.538 CB 1.133 14 residues pruned to eliminate duplicates Z: 18 10.057 1.937 0.435 0.575 0.706 0.471 CB 1.156 18 residues pruned to eliminate duplicates Z: 11 9.744 1.939 0.765 0.630 0.600 0.400 N 1.328 11 residues pruned to eliminate duplicates Z: 7 4.186 1.713 0.375 0.393 0.667 0.333 CB 1.218 Z: 6 6.774 1.816 0.671 0.472 0.800 0.600 CB 1.283 7 residues pruned to eliminate duplicates Z: 11 10.976 1.696 0.419 0.800 1.000 0.700 N 1.110 11 residues pruned to eliminate duplicates Z: 10 12.743 1.900 0.331 0.739 1.000 0.778 CB 1.356 10 residues pruned to eliminate duplicates Z: 9 14.706 1.965 0.223 0.796 1.000 0.875 N 1.670 9 residues pruned to eliminate duplicates Z: 10 12.989 1.807 0.343 0.781 1.000 0.889 N 1.392 9 residues pruned to eliminate duplicates Z: 10 16.065 1.896 0.517 0.775 1.000 0.667 CB 1.460 10 residues pruned to eliminate duplicates Z: 10 15.180 1.895 0.406 0.792 1.000 0.778 CB 1.470 11 residues pruned to eliminate duplicates Z: 11 9.706 1.710 0.462 0.757 0.800 0.600 CB 1.221 11 residues pruned to eliminate duplicates Z: 10 14.559 1.927 0.374 0.789 1.000 0.778 CB 1.421 10 residues pruned to eliminate duplicates Z: 6 9.966 2.062 0.311 0.799 1.000 0.400 N 1.269 7 residues pruned to eliminate duplicates Z: 6 7.477 1.943 0.600 0.845 1.000 0.600 CB 0.800 5 residues pruned to eliminate duplicates Z: 6 8.036 1.947 0.342 0.831 1.000 0.800 CB 1.033 6 residues pruned to eliminate duplicates Z: 6 6.618 1.910 0.421 0.657 1.000 0.800 CB 0.943 6 residues pruned to eliminate duplicates Z: 6 2.788 1.835 0.274 0.277 0.600 0.200 CB 1.144 6 residues pruned to eliminate duplicates Z: 7 2.723 1.651 0.483 0.324 0.500 0.333 N 1.101 7 residues pruned to eliminate duplicates Z: 7 5.604 1.840 0.316 0.661 0.833 0.500 CB 0.976 7 residues pruned to eliminate duplicates Z: 7 5.653 1.793 0.263 0.663 0.833 0.500 CB 1.051 7 residues pruned to eliminate duplicates Z: 8 12.010 1.840 0.874 0.768 1.000 0.429 CB 1.038 Z: 10 7.879 1.568 0.502 0.687 0.889 0.667 CB 1.056 10 residues pruned to eliminate duplicates Z: 6 7.560 1.963 0.639 0.661 0.800 0.600 CB 1.132 6 residues pruned to eliminate duplicates Z: 7 6.863 1.771 0.434 0.764 0.833 0.333 CB 1.048 7 residues pruned to eliminate duplicates 6 1.904 1.584 0.110 0.398 0.600 0.200 CB 0.899 ? Z: 7 5.257 1.577 0.435 0.487 1.000 0.667 N 0.961 6 residues pruned to eliminate duplicates Z: 6 3.282 1.620 1.246 0.100 0.600 0.400 CB 1.120 Z: 8 6.812 1.365 1.059 0.426 0.857 0.429 CA 1.154 6 residues pruned to eliminate duplicates Z: 6 6.543 1.627 0.485 0.463 1.000 1.000 CB 1.258 Z: 6 3.662 1.324 0.322 0.486 1.000 0.800 O 0.948 6 residues pruned to eliminate duplicates Z: 20 6.621 1.777 0.185 0.277 0.737 0.474 CB 1.259 20 residues pruned to eliminate duplicates Z: 8 6.847 1.757 0.301 0.669 1.000 0.714 N 0.968 8 residues pruned to eliminate duplicates Z: 22 8.135 1.783 0.214 0.365 0.762 0.429 CB 1.245 22 residues pruned to eliminate duplicates Z: 19 9.461 1.869 0.185 0.373 0.778 0.500 CB 1.484 19 residues pruned to eliminate duplicates Z: 15 8.522 1.921 0.307 0.387 0.786 0.500 CB 1.302 15 residues pruned to eliminate duplicates Z: 21 6.514 1.680 0.220 0.333 0.800 0.500 CB 1.066 19 residues pruned to eliminate duplicates Z: 7 6.672 2.032 0.198 0.639 0.833 0.500 CB 1.178 7 residues pruned to eliminate duplicates Z: 18 6.751 1.808 0.293 0.283 0.647 0.353 CB 1.381 18 residues pruned to eliminate duplicates Z: 13 5.734 1.891 -0.127 0.430 0.833 0.333 CB 1.294 13 residues pruned to eliminate duplicates Z: 7 2.363 1.782 0.112 0.272 0.667 0.333 CB 0.946 7 residues pruned to eliminate duplicates Z: 19 7.171 1.802 0.362 0.402 0.722 0.500 CB 1.057 19 residues pruned to eliminate duplicates Z: 16 7.287 1.888 0.056 0.485 0.800 0.333 CB 1.198 37 residues pruned to eliminate duplicates Z: 7 7.644 1.593 0.407 0.777 0.833 0.500 CB 1.309 7 residues pruned to eliminate duplicates Z: 7 6.867 1.697 0.554 0.588 0.833 0.667 CB 1.172 Z: 13 12.368 1.723 0.637 0.794 0.833 0.583 CB 1.174 20 residues pruned to eliminate duplicates Z: 8 6.649 1.588 0.293 0.670 1.000 0.714 O 1.046 7 residues pruned to eliminate duplicates Z: 8 8.633 1.656 0.462 0.654 0.857 0.429 CB 1.363 8 residues pruned to eliminate duplicates Z: 8 5.743 1.720 0.144 0.625 0.857 0.571 O 1.144 8 residues pruned to eliminate duplicates Z: 11 6.982 1.677 0.317 0.394 0.900 0.600 CB 1.243 21 residues pruned to eliminate duplicates Z: 8 9.778 1.636 0.369 0.715 1.000 0.429 CB 1.358 8 residues pruned to eliminate duplicates Z: 8 9.000 1.694 0.397 0.689 0.857 0.571 O 1.410 8 residues pruned to eliminate duplicates Z: 9 8.610 1.675 0.398 0.614 0.875 0.500 CB 1.334 11 residues pruned to eliminate duplicates Z: 7 8.673 1.767 0.403 0.764 0.833 0.833 O 1.356 8 residues pruned to eliminate duplicates Z: 9 7.261 1.438 0.883 0.699 0.750 0.375 CB 1.055 Z: 11 7.352 1.435 0.807 0.670 0.900 0.400 CB 0.851 15 residues pruned to eliminate duplicates Z: 7 4.591 1.448 0.103 0.722 0.833 0.500 CB 1.153 6 residues pruned to eliminate duplicates Z: 6 3.533 1.485 0.388 0.583 0.800 0.600 O 0.884 Z: 8 7.053 1.734 0.658 0.376 0.857 0.429 CB 1.235 Z: 6 4.295 1.641 0.451 0.380 0.800 0.400 N 1.146 Z: 7 6.930 1.636 0.237 0.632 1.000 0.667 N 1.235 4 residues pruned to eliminate duplicates Z: 7 2.527 1.622 0.103 0.312 1.000 0.500 CB 0.710 6 residues pruned to eliminate duplicates Z: 6 5.724 1.549 0.683 0.503 0.800 0.400 N 1.224 9 residues pruned to eliminate duplicates Z: 7 5.949 1.974 0.606 0.142 0.833 0.167 CB 1.432 7 residues pruned to eliminate duplicates Z: 10 5.014 1.815 0.746 0.269 0.778 0.444 CB 0.881 10 residues pruned to eliminate duplicates Z: 9 8.475 1.913 0.735 0.500 0.750 0.375 CB 1.203 9 residues pruned to eliminate duplicates Z: 18 6.650 1.904 0.142 0.480 0.824 0.471 CB 0.919 10 residues pruned to eliminate duplicates Z: 6 8.185 1.747 0.578 0.722 0.800 0.600 CB 1.359 18 residues pruned to eliminate duplicates Z: 8 3.970 1.457 0.330 0.350 0.857 0.286 N 1.063 8 residues pruned to eliminate duplicates Z: 13 4.393 1.604 0.202 0.287 0.750 0.333 CB 1.115 9 residues pruned to eliminate duplicates Z: 6 4.059 1.697 0.505 0.389 0.800 0.600 CB 0.999 Z: 6 4.162 1.599 0.386 0.236 1.000 0.400 CB 1.141 6 residues pruned to eliminate duplicates Z: 15 18.122 2.208 0.400 0.654 0.929 0.786 CB 1.462 21 residues pruned to eliminate duplicates Z: 19 14.400 2.163 0.334 0.512 0.833 0.611 CB 1.394 19 residues pruned to eliminate duplicates Z: 16 9.962 2.042 0.196 0.283 0.933 0.400 CB 1.441 16 residues pruned to eliminate duplicates Z: 25 12.535 2.076 0.211 0.463 0.792 0.583 CB 1.334 25 residues pruned to eliminate duplicates Z: 21 13.528 2.124 0.338 0.449 0.750 0.500 CB 1.495 21 residues pruned to eliminate duplicates Z: 25 15.227 2.036 0.274 0.538 0.833 0.542 CB 1.386 25 residues pruned to eliminate duplicates Z: 21 16.514 2.105 0.281 0.471 0.850 0.600 CB 1.660 21 residues pruned to eliminate duplicates Z: 16 14.126 2.210 0.217 0.488 0.800 0.467 CB 1.716 16 residues pruned to eliminate duplicates Z: 22 15.357 2.136 0.157 0.542 0.857 0.524 CB 1.519 32 residues pruned to eliminate duplicates Z: 13 16.801 2.185 0.436 0.767 0.833 0.750 CB 1.464 13 residues pruned to eliminate duplicates Z: 23 15.831 2.013 0.429 0.475 0.909 0.545 CB 1.324 23 residues pruned to eliminate duplicates Z: 25 22.341 2.106 0.520 0.683 0.875 0.542 CB 1.376 25 residues pruned to eliminate duplicates Z: 20 23.988 2.118 0.710 0.689 0.947 0.684 CB 1.349 22 residues pruned to eliminate duplicates Z: 16 19.338 2.071 0.571 0.858 1.000 0.867 CB 1.130 16 residues pruned to eliminate duplicates Z: 26 17.758 1.972 0.537 0.635 0.800 0.640 CB 1.290 26 residues pruned to eliminate duplicates Z: 24 20.096 2.115 0.350 0.624 0.870 0.522 CB 1.502 22 residues pruned to eliminate duplicates Z: 22 22.270 2.013 0.347 0.848 1.000 0.762 CB 1.330 22 residues pruned to eliminate duplicates Z: 25 23.603 2.065 0.533 0.706 0.917 0.667 CB 1.376 25 residues pruned to eliminate duplicates Z: 24 16.641 2.086 0.392 0.508 0.826 0.478 CB 1.436 24 residues pruned to eliminate duplicates Z: 34 18.000 1.876 0.524 0.569 0.788 0.455 CB 1.301 34 residues pruned to eliminate duplicates Z: 30 23.972 1.979 0.593 0.592 0.966 0.517 CB 1.340 25 residues pruned to eliminate duplicates Z: 11 6.851 1.670 0.390 0.686 0.800 0.600 CB 0.984 8 residues pruned to eliminate duplicates Z: 7 9.175 1.786 0.378 0.874 1.000 0.833 CB 1.108 7 residues pruned to eliminate duplicates Z: 8 4.704 1.710 0.381 0.586 0.857 0.714 CB 0.809 8 residues pruned to eliminate duplicates Z: 12 6.301 1.626 0.067 0.559 0.909 0.636 CB 1.137 12 residues pruned to eliminate duplicates Z: 10 7.398 1.726 0.143 0.660 1.000 0.778 CB 1.077 10 residues pruned to eliminate duplicates Z: 6 6.899 1.921 0.245 0.463 1.000 0.600 CB 1.339 6 residues pruned to eliminate duplicates Z: 12 6.449 1.658 0.788 0.335 0.727 0.182 CB 1.081 9 residues pruned to eliminate duplicates Z: 11 6.824 1.633 0.414 0.756 0.900 0.800 CB 0.827 11 residues pruned to eliminate duplicates Z: 8 6.915 1.763 0.336 0.516 1.000 0.571 CB 1.093 8 residues pruned to eliminate duplicates Z: 7 3.867 1.712 0.037 0.408 0.833 0.333 CB 1.176 Z: 7 6.268 1.685 0.194 0.542 1.000 0.500 CB 1.221 13 residues pruned to eliminate duplicates Z: 6 8.580 1.551 0.422 0.792 1.000 0.800 O 1.345 5 residues pruned to eliminate duplicates Z: 6 9.567 1.701 0.351 0.796 1.000 0.800 O 1.436 7 residues pruned to eliminate duplicates Z: 6 9.537 1.825 0.463 0.553 1.000 0.600 CB 1.518 6 residues pruned to eliminate duplicates Z: 14 6.038 1.697 0.301 0.403 0.769 0.154 CB 1.091 22 residues pruned to eliminate duplicates 7 1.857 1.400 0.017 0.351 0.667 0.000 CB 0.939 ? 289 residues left after pruning, divided into chains as follows: A: 9 B: 13 C: 8 D: 7 E: 7 F: 8 G: 18 H: 7 I: 10 J: 19 K: 6 L: 10 M: 7 N: 8 O: 28 P: 14 Q: 8 R: 36 S: 31 T: 9 U: 6 V: 20 CC for partial structure against native data = 14.91 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.489, Connect. = 0.688 for dens.mod. cycle 1 = 0.300, Contrast = 0.555, Connect. = 0.704 for dens.mod. cycle 2 = 0.300, Contrast = 0.588, Connect. = 0.733 for dens.mod. cycle 3 = 0.300, Contrast = 0.580, Connect. = 0.740 for dens.mod. cycle 4 = 0.300, Contrast = 0.576, Connect. = 0.744 for dens.mod. cycle 5 = 0.300, Contrast = 0.574, Connect. = 0.748 for dens.mod. cycle 6 = 0.300, Contrast = 0.572, Connect. = 0.752 for dens.mod. cycle 7 = 0.300, Contrast = 0.571, Connect. = 0.755 for dens.mod. cycle 8 = 0.300, Contrast = 0.570, Connect. = 0.757 for dens.mod. cycle 9 = 0.300, Contrast = 0.569, Connect. = 0.759 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3126 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 675 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 13.407 2.067 0.403 0.450 0.867 0.600 CB 1.449 B: 6 10.503 2.044 0.599 0.637 0.800 0.800 N 1.580 C: 15 16.218 2.034 0.340 0.834 0.929 0.857 CB 1.284 8 residues pruned to eliminate duplicates D: 14 17.715 2.108 0.295 0.836 1.000 0.923 CB 1.347 14 residues pruned to eliminate duplicates E: 10 11.672 1.931 0.067 0.786 1.000 0.556 CB 1.468 F: 6 14.291 2.086 0.742 0.587 1.000 0.800 CB 1.617 G: 12 14.971 2.167 0.104 0.820 1.000 0.909 CB 1.429 12 residues pruned to eliminate duplicates H: 13 17.169 2.134 0.304 0.815 0.917 0.750 CB 1.478 13 residues pruned to eliminate duplicates I: 23 9.730 1.801 0.449 0.387 0.773 0.364 CB 1.159 J: 12 8.199 1.970 0.114 0.871 0.909 0.727 CB 0.904 K: 15 20.504 2.055 0.598 0.848 1.000 0.929 CB 1.238 15 residues pruned to eliminate duplicates L: 15 16.768 1.930 0.730 0.858 1.000 0.857 CB 0.988 15 residues pruned to eliminate duplicates M: 7 6.134 1.800 0.179 0.879 0.833 0.667 CB 1.027 N: 7 7.886 1.677 0.852 0.627 0.833 0.500 CB 1.104 O: 7 6.178 2.094 0.526 0.433 0.833 0.333 CB 1.015 P: 9 8.910 1.647 0.657 0.583 0.875 0.250 CB 1.218 9 residues pruned to eliminate duplicates Q: 6 8.458 1.977 0.434 0.671 1.000 0.800 CB 1.139 6 residues pruned to eliminate duplicates R: 8 8.892 2.105 0.262 0.648 0.857 0.857 CB 1.286 8 residues pruned to eliminate duplicates S: 13 12.584 2.075 0.186 0.818 0.917 0.750 CB 1.222 13 residues pruned to eliminate duplicates T: 9 2.887 1.901 0.101 0.532 0.750 0.750 CB 0.631 U: 8 7.432 1.809 0.315 0.618 0.857 0.429 CB 1.232 V: 10 3.873 1.657 0.229 0.411 0.667 0.556 CB 1.043 W: 8 4.953 1.721 0.610 0.563 0.571 0.571 CB 1.112 8 residues pruned to eliminate duplicates X: 14 10.019 1.900 0.188 0.777 0.846 0.615 CB 1.139 6 residues pruned to eliminate duplicates Y: 9 2.459 1.569 -0.031 0.367 0.750 0.250 CB 0.879 Z: 6 3.922 1.740 0.344 0.713 0.600 0.600 CB 1.030 Z: 9 6.370 1.974 0.005 0.588 0.750 0.625 CB 1.391 Z: 12 8.897 1.716 0.428 0.575 0.909 0.636 N 1.120 9 residues pruned to eliminate duplicates Z: 16 9.349 1.808 0.261 0.394 0.867 0.333 N 1.366 16 residues pruned to eliminate duplicates Z: 6 5.064 1.808 -0.194 0.849 1.000 1.000 CB 1.152 Z: 18 6.994 1.859 0.288 0.499 0.824 0.471 CB 0.861 12 residues pruned to eliminate duplicates Z: 7 12.694 1.736 0.478 0.839 1.000 0.833 O 1.509 Z: 6 7.393 2.088 0.449 0.827 0.800 0.800 CB 1.030 Z: 6 7.906 1.831 0.048 0.851 1.000 0.600 CB 1.363 6 residues pruned to eliminate duplicates Z: 11 8.696 1.879 0.019 0.838 1.000 0.700 CB 1.074 Z: 8 9.259 1.600 0.855 0.675 0.857 0.571 CB 1.171 Z: 7 9.799 2.088 0.154 0.821 1.000 0.667 CB 1.256 4 residues pruned to eliminate duplicates Z: 7 4.227 1.381 0.434 0.519 1.000 0.500 C 0.855 Z: 7 5.797 1.681 0.423 0.245 1.000 0.333 O 1.327 Z: 7 3.079 1.884 0.182 0.393 0.500 0.500 CB 1.264 7 residues pruned to eliminate duplicates Z: 6 6.767 1.686 0.775 0.603 0.600 0.600 N 1.529 Z: 6 5.444 1.963 -0.127 0.728 0.800 0.600 N 1.446 6 residues pruned to eliminate duplicates Z: 6 5.229 1.660 0.199 0.595 0.800 0.600 C 1.341 Z: 9 7.713 1.799 0.323 0.556 1.000 0.375 CB 1.084 10 residues pruned to eliminate duplicates Z: 9 7.879 1.828 0.330 0.601 0.750 0.750 CB 1.388 Z: 18 11.356 1.960 0.547 0.848 0.882 0.882 CB 0.764 24 residues pruned to eliminate duplicates Z: 7 3.223 1.625 0.486 0.452 0.667 0.500 CB 0.859 Z: 9 3.092 1.568 0.372 0.342 0.750 0.375 CB 0.804 Z: 6 3.809 1.717 0.360 0.714 0.800 0.800 CB 0.751 6 residues pruned to eliminate duplicates Z: 8 8.516 2.099 0.259 0.636 0.857 0.714 CB 1.251 8 residues pruned to eliminate duplicates Z: 7 8.208 1.952 0.046 0.610 1.000 0.500 CB 1.478 6 residues pruned to eliminate duplicates Z: 12 4.655 1.732 0.239 0.378 0.636 0.273 CB 1.171 Z: 10 8.566 1.818 0.240 0.677 0.889 0.778 CB 1.211 Z: 14 12.104 1.868 0.230 0.474 1.000 0.538 N 1.500 14 residues pruned to eliminate duplicates Z: 13 16.246 1.984 0.441 0.775 0.917 0.750 CB 1.405 14 residues pruned to eliminate duplicates 8 1.984 1.640 0.374 0.551 0.714 0.429 CB 0.443 ? Z: 11 11.524 1.750 0.425 0.796 0.900 0.700 CB 1.253 11 residues pruned to eliminate duplicates Z: 14 18.982 2.076 0.319 0.772 1.000 0.769 CB 1.511 14 residues pruned to eliminate duplicates Z: 8 8.263 1.916 0.135 0.749 1.000 0.714 CB 1.150 7 residues pruned to eliminate duplicates Z: 6 5.803 1.685 0.560 0.789 0.800 0.600 CB 0.958 Z: 23 5.655 1.640 0.432 0.312 0.591 0.364 CB 1.070 Z: 12 10.212 1.821 0.371 0.667 0.818 0.545 CB 1.291 9 residues pruned to eliminate duplicates Z: 6 4.382 1.727 -0.139 0.758 0.800 0.800 CA 1.310 Z: 10 5.939 1.546 0.603 0.249 0.778 0.444 CB 1.372 Z: 6 4.339 1.900 -0.197 0.564 0.800 0.600 O 1.493 Z: 24 11.282 1.862 0.408 0.523 0.783 0.522 CB 1.121 33 residues pruned to eliminate duplicates Z: 10 2.888 1.453 0.303 0.182 0.778 0.333 CB 0.958 Z: 13 5.593 1.733 0.451 0.499 0.750 0.333 CB 0.857 13 residues pruned to eliminate duplicates Z: 10 6.020 1.665 0.029 0.658 0.889 0.778 CB 1.138 Z: 7 8.687 1.628 0.367 0.847 1.000 0.833 N 1.183 8 residues pruned to eliminate duplicates Z: 11 4.524 1.825 0.565 0.387 0.600 0.200 CB 0.941 11 residues pruned to eliminate duplicates Z: 17 15.629 2.207 0.373 0.626 1.000 0.875 CB 1.145 17 residues pruned to eliminate duplicates Z: 11 4.001 1.413 0.459 0.278 0.900 0.300 CB 0.876 6 1.212 1.556 -0.230 0.286 0.600 0.400 CB 0.960 ? Z: 7 7.127 1.616 0.548 0.691 0.833 0.833 CB 1.172 7 1.963 1.276 0.628 0.167 0.667 0.500 N 0.867 ? Z: 8 4.011 1.835 0.525 0.332 0.714 0.429 N 0.912 7 residues pruned to eliminate duplicates Z: 22 8.492 1.818 0.401 0.347 0.810 0.524 CB 1.061 23 residues pruned to eliminate duplicates Z: 6 5.444 1.267 1.198 0.602 0.800 0.400 N 0.992 Z: 9 4.193 1.715 0.266 0.340 0.625 0.375 CB 1.300 Z: 8 9.514 1.536 0.472 0.729 1.000 0.857 CB 1.294 9 residues pruned to eliminate duplicates Z: 7 5.785 1.500 1.059 0.553 0.667 0.667 N 1.089 Z: 8 2.899 1.673 0.227 0.226 0.571 0.429 CB 1.287 Z: 8 5.006 1.909 0.076 0.584 1.000 0.714 CB 0.850 8 residues pruned to eliminate duplicates Z: 13 8.432 1.780 0.192 0.486 0.833 0.583 CB 1.396 19 residues pruned to eliminate duplicates Z: 6 3.660 1.823 0.330 0.295 0.800 0.600 CB 1.061 Z: 8 4.781 1.751 0.292 0.353 0.714 0.429 CB 1.311 Z: 7 5.119 1.331 0.530 0.450 1.000 0.667 CB 1.081 Z: 6 6.590 1.843 0.450 0.592 0.800 0.600 CB 1.262 6 residues pruned to eliminate duplicates Z: 9 2.394 1.697 0.449 0.268 0.500 0.250 CB 0.897 Z: 6 3.058 1.858 0.179 0.638 0.400 0.400 O 1.371 Z: 23 20.569 1.873 0.508 0.835 1.000 0.864 CB 1.162 23 residues pruned to eliminate duplicates Z: 7 2.136 1.570 0.417 0.083 0.667 0.333 O 1.008 Z: 6 2.065 0.956 0.688 0.698 0.800 0.600 N 0.598 Z: 8 5.251 1.784 0.131 0.522 1.000 0.714 CB 0.963 9 residues pruned to eliminate duplicates Z: 20 9.379 1.807 0.708 0.300 0.737 0.368 CB 1.182 24 residues pruned to eliminate duplicates 6 1.848 1.643 0.098 0.320 0.600 0.400 O 0.931 ? Z: 6 4.113 1.843 0.009 0.464 0.800 0.600 CB 1.282 5 residues pruned to eliminate duplicates Z: 9 4.501 1.561 0.065 0.438 1.000 0.250 N 1.021 4 residues pruned to eliminate duplicates Z: 7 2.422 1.546 0.421 0.486 0.667 0.333 CB 0.685 7 residues pruned to eliminate duplicates 6 1.080 1.518 0.323 0.538 1.000 0.400 N 0.232 ? Z: 9 5.133 1.536 0.370 0.374 0.750 0.500 N 1.316 Z: 9 6.465 1.581 0.840 0.510 0.750 0.500 CB 1.038 6 residues pruned to eliminate duplicates Z: 7 16.227 1.903 0.725 0.808 1.000 0.833 N 1.543 7 residues pruned to eliminate duplicates Z: 11 6.510 1.829 0.093 0.394 1.000 0.400 CB 1.152 11 residues pruned to eliminate duplicates Z: 6 2.021 1.448 0.029 0.305 0.800 0.600 N 0.941 6 residues pruned to eliminate duplicates Z: 7 4.117 1.742 0.313 0.259 0.833 0.333 CB 1.162 Z: 20 19.599 2.018 0.595 0.865 1.000 0.737 CB 1.023 20 residues pruned to eliminate duplicates Z: 6 6.175 1.534 0.855 0.434 0.800 0.400 O 1.299 Z: 9 5.152 1.817 0.078 0.626 0.750 0.375 CB 1.101 Z: 6 4.080 1.389 0.262 0.681 1.000 0.800 CB 0.881 Z: 14 7.303 1.417 0.310 0.648 1.000 0.462 CB 0.950 7 residues pruned to eliminate duplicates Z: 6 3.634 1.240 0.480 0.440 1.000 0.600 CB 0.942 Z: 11 3.628 1.508 0.522 0.213 0.600 0.200 O 1.169 Z: 14 10.947 1.732 0.469 0.526 1.000 0.538 CB 1.163 12 residues pruned to eliminate duplicates Z: 10 4.435 1.741 0.126 0.609 0.889 0.778 CB 0.765 14 residues pruned to eliminate duplicates Z: 7 4.632 1.444 0.393 0.363 1.000 0.500 N 1.090 Z: 13 3.943 1.745 0.160 0.203 0.667 0.333 CB 1.200 6 residues pruned to eliminate duplicates Z: 18 12.463 1.923 0.297 0.430 0.882 0.706 CB 1.477 18 residues pruned to eliminate duplicates Z: 27 16.203 1.972 0.413 0.523 0.846 0.577 CB 1.317 27 residues pruned to eliminate duplicates 6 1.668 1.504 0.357 0.355 0.600 0.400 CB 0.712 ? Z: 6 3.637 1.508 0.424 0.440 1.000 0.600 CB 0.806 Z: 11 14.340 1.865 0.532 0.728 0.900 0.800 CB 1.437 10 residues pruned to eliminate duplicates Z: 8 6.102 1.753 0.286 0.329 1.000 0.571 O 1.234 5 residues pruned to eliminate duplicates Z: 12 2.798 1.498 0.295 0.166 0.636 0.364 CB 1.027 Z: 6 3.090 1.819 0.428 0.529 0.600 0.400 CB 0.862 6 residues pruned to eliminate duplicates Z: 7 11.061 1.797 0.310 0.837 1.000 0.667 CB 1.435 10 1.762 1.085 0.579 0.172 0.667 0.333 CB 0.765 ? 9 1.640 1.280 0.805 0.163 0.500 0.375 CB 0.757 ? Z: 10 9.810 1.824 0.292 0.682 0.889 0.667 CB 1.321 10 residues pruned to eliminate duplicates Z: 7 5.649 1.668 0.355 0.608 0.833 0.833 N 1.104 Z: 7 2.719 1.095 0.275 0.726 0.833 0.833 CB 0.779 Z: 7 3.056 1.529 0.488 0.396 0.667 0.667 CB 0.918 6 1.195 1.186 0.648 0.346 0.800 0.600 CB 0.404 ? 6 1.227 1.133 0.156 0.401 0.600 0.400 N 0.775 ? Z: 6 2.900 1.381 0.645 0.666 0.800 0.800 CB 0.612 Z: 7 6.340 1.428 0.622 0.406 1.000 0.667 CB 1.233 7 residues pruned to eliminate duplicates Z: 12 5.149 1.481 0.307 0.422 0.909 0.455 CB 0.958 Z: 6 7.271 1.749 0.822 0.295 0.800 0.600 O 1.604 6 residues pruned to eliminate duplicates Z: 6 4.211 1.547 1.010 0.358 0.600 0.200 N 1.177 6 residues pruned to eliminate duplicates Z: 9 5.357 1.643 0.588 0.363 0.750 0.625 CB 1.122 9 residues pruned to eliminate duplicates 6 1.208 1.504 -0.298 0.298 1.000 0.600 CB 0.641 ? Z: 6 3.887 1.345 0.720 0.573 0.600 0.400 N 1.167 Z: 7 5.130 1.553 0.316 0.656 0.833 0.833 CB 1.063 5 residues pruned to eliminate duplicates 6 1.115 1.327 0.595 0.100 0.800 0.200 CB 0.491 ? Z: 7 2.968 1.472 0.289 0.602 0.833 0.667 CB 0.696 Z: 7 4.359 1.437 0.600 0.500 0.833 0.667 CB 0.929 Z: 20 17.975 2.047 0.475 0.443 0.895 0.421 CB 1.617 20 residues pruned to eliminate duplicates Z: 7 3.673 1.838 0.466 0.270 0.500 0.500 N 1.446 7 residues pruned to eliminate duplicates Z: 6 3.188 1.442 0.211 0.372 1.000 0.600 C 0.936 Z: 6 2.186 1.542 0.281 0.180 0.800 0.400 N 0.910 Z: 6 4.303 1.336 0.581 0.353 1.000 0.400 N 1.068 Z: 9 4.963 1.939 -0.059 0.495 0.875 0.750 CB 1.105 8 residues pruned to eliminate duplicates 7 1.525 1.625 0.419 0.547 0.500 0.500 CB 0.516 ? Z: 8 4.026 1.658 0.365 0.580 1.000 0.714 CB 0.622 8 residues pruned to eliminate duplicates Z: 7 4.654 1.870 0.387 0.348 0.667 0.333 CB 1.296 6 residues pruned to eliminate duplicates Z: 13 8.564 1.671 0.213 0.583 0.917 0.583 N 1.228 10 residues pruned to eliminate duplicates Z: 9 9.738 1.885 0.501 0.541 0.875 0.250 CB 1.335 11 residues pruned to eliminate duplicates Z: 6 2.515 1.346 0.120 0.468 0.800 0.800 CB 0.964 8 1.491 1.315 0.268 0.071 0.857 0.286 CB 0.690 ? Z: 11 4.388 1.452 0.468 0.390 0.700 0.400 CB 1.045 11 residues pruned to eliminate duplicates Z: 6 2.517 1.419 0.212 0.256 0.800 0.600 CB 1.082 9 1.885 1.500 0.168 0.244 0.750 0.375 N 0.682 ? Z: 12 4.007 1.565 0.422 0.305 0.727 0.545 CB 0.927 Z: 13 4.019 1.585 0.387 0.309 0.750 0.500 CB 0.870 13 residues pruned to eliminate duplicates 9 1.346 1.221 0.674 0.151 0.875 0.375 CB 0.409 ? Z: 9 4.644 1.364 0.571 0.461 0.750 0.375 N 1.063 Z: 6 5.758 1.698 0.694 0.430 0.800 0.400 CB 1.203 6 residues pruned to eliminate duplicates Z: 8 5.692 1.361 0.560 0.494 0.857 0.571 CA 1.189 8 1.776 1.245 0.403 0.348 0.714 0.286 CB 0.634 ? 6 1.869 1.144 0.626 0.454 0.600 0.400 N 0.785 ? Z: 7 5.371 1.821 0.185 0.293 0.833 0.333 O 1.538 5 residues pruned to eliminate duplicates 6 1.751 1.552 -0.064 0.266 1.000 0.800 CB 0.704 ? Z: 6 3.185 1.544 0.730 0.347 0.600 0.400 N 1.049 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 4.365 1.646 0.752 0.349 0.571 0.000 CB 1.180 6 1.686 1.245 0.573 0.101 0.600 0.200 O 1.068 ? 7 1.634 1.184 -0.026 0.305 0.833 0.167 N 0.862 ? Z: 6 6.171 1.664 0.337 0.467 1.000 0.600 CA 1.284 Z: 7 7.095 1.709 0.319 0.684 0.833 0.667 CB 1.302 7 residues pruned to eliminate duplicates Z: 8 5.166 1.703 0.512 0.291 0.857 0.429 CB 1.119 8 residues pruned to eliminate duplicates Z: 7 10.385 1.875 0.785 0.591 0.833 0.500 CB 1.393 8 residues pruned to eliminate duplicates Z: 7 7.734 1.784 0.520 0.729 0.667 0.667 N 1.421 7 residues pruned to eliminate duplicates Z: 7 9.182 1.659 0.529 0.714 0.833 0.500 N 1.461 7 residues pruned to eliminate duplicates Z: 8 7.180 1.614 0.531 0.580 0.857 0.429 O 1.187 8 residues pruned to eliminate duplicates Z: 6 4.511 1.788 0.128 0.618 1.000 0.400 N 0.895 6 residues pruned to eliminate duplicates Z: 6 7.418 1.882 0.505 0.629 0.800 0.400 N 1.298 6 residues pruned to eliminate duplicates Z: 7 9.251 1.830 0.339 0.673 1.000 0.667 N 1.314 8 residues pruned to eliminate duplicates Z: 9 10.501 1.651 0.541 0.717 1.000 0.750 CB 1.199 7 residues pruned to eliminate duplicates Z: 9 9.199 1.684 0.565 0.671 0.875 0.625 CB 1.204 9 residues pruned to eliminate duplicates 6 1.676 1.490 0.195 0.258 0.600 0.200 CB 0.925 ? Z: 7 5.283 1.657 0.418 0.439 0.833 0.167 O 1.173 7 residues pruned to eliminate duplicates Z: 14 8.577 1.882 0.734 0.425 1.000 0.308 CB 0.788 14 residues pruned to eliminate duplicates Z: 13 10.376 2.015 0.638 0.598 0.750 0.417 CB 1.102 13 residues pruned to eliminate duplicates Z: 17 9.636 1.872 0.536 0.403 0.938 0.438 CB 0.989 17 residues pruned to eliminate duplicates Z: 13 8.320 1.897 0.377 0.529 0.750 0.417 CB 1.191 13 residues pruned to eliminate duplicates Z: 8 3.248 1.873 0.618 0.269 0.429 0.286 CB 1.230 8 residues pruned to eliminate duplicates Z: 16 11.190 1.942 0.471 0.535 0.933 0.533 CB 1.047 17 residues pruned to eliminate duplicates Z: 6 2.340 1.370 0.889 0.398 0.600 0.600 O 0.751 6 residues pruned to eliminate duplicates Z: 10 6.637 1.950 0.326 0.346 0.667 0.222 CB 1.516 7 residues pruned to eliminate duplicates Z: 7 5.528 1.601 0.652 0.470 1.000 0.333 CB 0.880 7 residues pruned to eliminate duplicates Z: 8 4.974 2.001 0.135 0.179 0.857 0.143 CB 1.423 8 residues pruned to eliminate duplicates Z: 6 10.033 1.863 0.691 0.835 1.000 0.400 CB 1.068 Z: 6 3.974 1.903 0.368 0.659 0.600 0.000 CB 0.982 6 residues pruned to eliminate duplicates Z: 6 10.215 1.832 0.935 0.646 1.000 0.400 CB 1.124 5 residues pruned to eliminate duplicates Z: 9 9.739 1.876 0.563 0.757 0.875 0.500 CB 1.068 7 residues pruned to eliminate duplicates Z: 9 11.144 1.818 0.832 0.874 0.875 0.875 CB 0.984 8 residues pruned to eliminate duplicates Z: 7 9.345 1.833 0.589 0.870 1.000 0.833 CB 0.956 7 residues pruned to eliminate duplicates Z: 8 4.439 1.696 0.262 0.454 0.857 0.143 CB 0.959 8 residues pruned to eliminate duplicates Z: 6 5.263 1.634 0.440 0.397 0.800 0.800 N 1.395 Z: 6 4.537 1.894 0.407 0.424 0.600 0.400 CB 1.374 2 residues pruned to eliminate duplicates Z: 10 10.078 1.949 0.301 0.645 0.778 0.444 CB 1.488 8 residues pruned to eliminate duplicates Z: 13 14.452 2.040 0.457 0.590 0.833 0.333 CB 1.545 24 residues pruned to eliminate duplicates Z: 8 12.187 1.933 0.238 0.862 1.000 0.857 O 1.413 8 residues pruned to eliminate duplicates Z: 10 8.643 2.067 0.213 0.562 0.667 0.556 CB 1.623 10 residues pruned to eliminate duplicates Z: 8 7.125 2.162 0.235 0.482 0.857 0.429 CB 1.199 8 residues pruned to eliminate duplicates Z: 10 8.243 2.136 0.359 0.431 0.667 0.444 N 1.525 10 residues pruned to eliminate duplicates Z: 10 8.578 2.079 0.420 0.374 0.778 0.556 N 1.425 10 residues pruned to eliminate duplicates Z: 9 6.926 2.008 0.143 0.422 0.875 0.500 CB 1.323 9 residues pruned to eliminate duplicates Z: 14 12.376 2.056 0.454 0.540 0.846 0.538 CB 1.304 14 residues pruned to eliminate duplicates Z: 13 13.486 1.933 0.481 0.577 0.917 0.417 N 1.378 13 residues pruned to eliminate duplicates Z: 13 14.761 1.959 0.553 0.584 1.000 0.417 CB 1.293 13 residues pruned to eliminate duplicates Z: 13 13.311 1.998 0.372 0.717 0.833 0.750 CB 1.382 13 residues pruned to eliminate duplicates Z: 12 9.773 1.917 0.391 0.610 0.727 0.273 CB 1.369 12 residues pruned to eliminate duplicates Z: 12 12.429 1.873 0.500 0.572 0.909 0.455 CB 1.368 11 residues pruned to eliminate duplicates Z: 9 17.460 2.057 0.391 0.820 1.000 0.625 CB 1.634 9 residues pruned to eliminate duplicates Z: 11 11.953 1.810 0.379 0.758 0.900 0.600 CB 1.338 11 residues pruned to eliminate duplicates Z: 12 6.685 1.788 0.125 0.522 0.818 0.636 CB 1.199 12 residues pruned to eliminate duplicates Z: 9 10.462 2.013 0.151 0.575 1.000 0.625 N 1.485 9 residues pruned to eliminate duplicates Z: 10 12.949 1.887 0.409 0.718 0.889 0.667 CB 1.499 10 residues pruned to eliminate duplicates Z: 10 14.691 1.925 0.843 0.663 0.889 0.556 N 1.335 10 residues pruned to eliminate duplicates Z: 10 13.451 1.972 0.435 0.753 0.889 0.667 CB 1.423 10 residues pruned to eliminate duplicates Z: 6 2.632 1.620 0.512 0.308 0.600 0.600 CB 0.991 Z: 6 7.395 1.965 0.443 0.847 1.000 0.800 CB 0.866 6 residues pruned to eliminate duplicates Z: 6 7.781 1.920 0.397 0.845 1.000 0.800 CB 0.965 6 residues pruned to eliminate duplicates Z: 7 11.736 2.010 0.634 0.798 1.000 0.667 CB 1.124 Z: 7 11.268 2.045 0.744 0.746 1.000 0.500 CB 1.035 7 residues pruned to eliminate duplicates Z: 7 11.247 2.041 0.762 0.779 1.000 0.667 CB 0.998 7 residues pruned to eliminate duplicates Z: 10 4.039 1.356 0.740 0.235 0.778 0.444 CB 0.999 3 residues pruned to eliminate duplicates Z: 7 10.487 1.998 0.717 0.815 1.000 0.833 CB 0.949 7 residues pruned to eliminate duplicates Z: 6 3.751 1.670 0.053 0.451 1.000 0.400 N 1.003 Z: 6 3.044 1.373 0.909 0.491 0.800 0.600 CB 0.655 Z: 7 2.477 1.541 0.316 0.332 0.833 0.500 CB 0.719 7 residues pruned to eliminate duplicates Z: 11 11.327 1.826 0.406 0.608 0.900 0.700 CB 1.399 11 residues pruned to eliminate duplicates Z: 10 8.984 1.846 0.097 0.562 1.000 0.556 N 1.394 10 residues pruned to eliminate duplicates Z: 19 11.491 1.892 0.388 0.416 0.833 0.500 CB 1.352 22 residues pruned to eliminate duplicates Z: 11 8.638 1.876 0.392 0.574 0.800 0.500 CB 1.218 11 residues pruned to eliminate duplicates Z: 17 9.511 1.817 0.328 0.420 0.875 0.375 CB 1.224 12 residues pruned to eliminate duplicates Z: 6 6.140 2.003 0.274 0.833 0.800 0.800 CB 1.009 6 residues pruned to eliminate duplicates Z: 22 11.534 1.919 0.331 0.523 0.762 0.667 CB 1.263 22 residues pruned to eliminate duplicates Z: 12 9.541 1.927 0.547 0.503 0.909 0.545 CB 1.058 12 residues pruned to eliminate duplicates Z: 24 11.682 1.847 0.367 0.470 0.870 0.565 CB 1.144 24 residues pruned to eliminate duplicates Z: 7 6.744 1.926 0.685 0.495 0.833 0.500 CB 1.024 7 residues pruned to eliminate duplicates Z: 8 7.851 2.036 0.492 0.662 0.857 0.714 CB 0.981 8 residues pruned to eliminate duplicates Z: 15 9.688 1.797 0.439 0.627 0.929 0.714 CB 0.957 17 residues pruned to eliminate duplicates Z: 7 10.741 1.819 0.714 0.780 0.833 0.667 CB 1.319 7 residues pruned to eliminate duplicates Z: 9 9.310 1.759 0.943 0.684 0.875 0.500 CB 0.930 9 residues pruned to eliminate duplicates Z: 10 9.799 1.837 0.610 0.708 0.778 0.444 CB 1.175 10 residues pruned to eliminate duplicates Z: 8 9.747 1.699 0.841 0.482 0.857 0.714 CB 1.399 7 residues pruned to eliminate duplicates Z: 6 12.942 1.979 0.410 0.792 1.000 1.000 O 1.605 9 residues pruned to eliminate duplicates Z: 6 12.055 1.979 0.271 0.813 1.000 0.800 O 1.632 6 residues pruned to eliminate duplicates Z: 6 9.368 2.037 0.331 0.698 0.800 0.800 CB 1.612 6 residues pruned to eliminate duplicates Z: 9 9.222 1.848 0.551 0.651 0.625 0.500 N 1.582 6 residues pruned to eliminate duplicates Z: 9 5.680 1.850 -0.023 0.642 0.750 0.625 CB 1.297 9 residues pruned to eliminate duplicates Z: 12 11.686 1.840 0.244 0.661 0.909 0.455 N 1.459 8 residues pruned to eliminate duplicates Z: 13 11.228 1.604 0.425 0.696 0.917 0.583 CB 1.293 13 residues pruned to eliminate duplicates Z: 8 4.950 1.617 0.381 0.606 0.571 0.429 O 1.326 8 residues pruned to eliminate duplicates Z: 9 2.991 1.569 0.232 0.322 0.625 0.500 CB 1.065 9 residues pruned to eliminate duplicates Z: 6 3.664 1.937 0.153 0.389 0.800 0.200 CB 1.031 6 residues pruned to eliminate duplicates Z: 9 9.696 2.011 0.233 0.546 1.000 0.625 CB 1.322 10 residues pruned to eliminate duplicates Z: 7 7.305 1.562 0.320 0.716 1.000 0.667 N 1.189 Z: 6 7.035 1.608 0.281 0.658 1.000 0.600 O 1.319 7 residues pruned to eliminate duplicates Z: 6 3.918 1.744 0.721 0.386 0.800 0.200 N 0.823 6 residues pruned to eliminate duplicates Z: 12 4.504 1.763 0.214 0.309 0.727 0.273 CB 1.078 6 residues pruned to eliminate duplicates Z: 22 4.925 1.724 0.347 0.227 0.762 0.333 CB 0.836 22 residues pruned to eliminate duplicates Z: 16 5.631 1.763 0.319 0.289 0.733 0.267 CB 1.080 23 residues pruned to eliminate duplicates Z: 11 6.708 1.866 0.143 0.426 1.000 0.200 CB 1.074 11 residues pruned to eliminate duplicates Z: 19 7.128 1.761 0.284 0.249 0.833 0.278 CB 1.191 21 residues pruned to eliminate duplicates Z: 8 4.388 1.431 0.392 0.396 0.857 0.286 N 1.084 8 residues pruned to eliminate duplicates Z: 10 4.885 1.772 0.439 0.277 0.778 0.444 CB 1.056 10 residues pruned to eliminate duplicates Z: 8 2.608 1.735 0.639 0.144 0.429 0.286 CB 1.256 Z: 6 5.244 1.567 0.623 0.294 1.000 0.400 N 1.161 6 residues pruned to eliminate duplicates Z: 22 13.765 2.109 0.166 0.516 0.857 0.476 CB 1.403 22 residues pruned to eliminate duplicates Z: 20 18.772 2.109 0.212 0.577 1.000 0.579 CB 1.564 20 residues pruned to eliminate duplicates Z: 20 20.600 2.081 0.414 0.542 0.947 0.737 CB 1.628 20 residues pruned to eliminate duplicates Z: 15 19.876 2.263 0.327 0.641 0.929 0.786 CB 1.669 15 residues pruned to eliminate duplicates Z: 18 17.937 2.088 0.333 0.584 0.941 0.588 CB 1.531 18 residues pruned to eliminate duplicates Z: 20 16.210 2.053 0.445 0.452 0.895 0.421 CB 1.472 20 residues pruned to eliminate duplicates Z: 24 20.898 1.974 0.597 0.503 0.957 0.565 CB 1.442 24 residues pruned to eliminate duplicates Z: 19 14.345 2.011 0.428 0.563 0.833 0.611 CB 1.329 19 residues pruned to eliminate duplicates Z: 27 16.657 1.914 0.526 0.480 0.885 0.462 CB 1.290 27 residues pruned to eliminate duplicates Z: 22 25.719 2.069 0.548 0.618 1.000 0.571 CB 1.568 22 residues pruned to eliminate duplicates Z: 17 19.166 1.973 0.542 0.789 1.000 0.750 CB 1.221 17 residues pruned to eliminate duplicates Z: 21 14.885 2.037 0.490 0.460 0.800 0.650 CB 1.428 21 residues pruned to eliminate duplicates Z: 22 18.648 1.959 0.580 0.574 0.905 0.476 CB 1.352 22 residues pruned to eliminate duplicates Z: 30 16.887 1.860 0.594 0.560 0.828 0.517 CB 1.206 30 residues pruned to eliminate duplicates Z: 22 18.814 2.000 0.620 0.624 0.857 0.619 CB 1.316 22 residues pruned to eliminate duplicates Z: 23 19.562 2.023 0.580 0.672 0.955 0.591 CB 1.166 23 residues pruned to eliminate duplicates Z: 25 15.764 1.821 0.518 0.439 0.792 0.500 CB 1.566 25 residues pruned to eliminate duplicates Z: 27 16.482 1.984 0.276 0.586 0.808 0.538 CB 1.456 27 residues pruned to eliminate duplicates Z: 21 17.932 2.047 0.177 0.684 0.850 0.550 N 1.654 21 residues pruned to eliminate duplicates Z: 6 3.201 1.693 0.785 0.268 0.600 0.400 CB 1.027 6 residues pruned to eliminate duplicates Z: 22 19.749 2.100 0.432 0.564 0.857 0.667 CB 1.571 22 residues pruned to eliminate duplicates Z: 20 20.402 2.059 0.357 0.630 0.947 0.684 CB 1.565 20 residues pruned to eliminate duplicates Z: 7 2.590 1.594 0.489 0.283 0.667 0.000 CB 0.853 Z: 7 2.403 1.445 0.358 0.351 0.833 0.667 CB 0.704 Z: 6 7.537 1.558 0.400 0.802 1.000 0.600 CB 1.186 Z: 8 10.547 1.709 0.454 0.837 1.000 1.000 CB 1.200 5 residues pruned to eliminate duplicates Z: 8 10.869 1.715 0.451 0.847 1.000 0.857 CB 1.226 8 residues pruned to eliminate duplicates Z: 6 3.440 1.789 0.050 0.426 0.800 0.400 CB 1.105 6 residues pruned to eliminate duplicates Z: 7 2.070 1.578 0.545 0.449 0.667 0.333 CB 0.548 7 residues pruned to eliminate duplicates Z: 11 3.560 1.540 0.513 0.387 0.700 0.200 CB 0.778 10 residues pruned to eliminate duplicates Z: 8 2.203 1.396 0.065 0.520 1.000 0.571 CB 0.549 8 residues pruned to eliminate duplicates Z: 6 2.551 1.438 0.575 0.370 0.600 0.400 CB 0.965 282 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 14 D: 7 E: 7 F: 6 G: 9 H: 24 I: 9 J: 6 K: 9 L: 18 M: 10 N: 10 O: 21 P: 11 Q: 6 R: 25 S: 13 T: 9 U: 6 V: 29 W: 17 CC for partial structure against native data = 13.91 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.487, Connect. = 0.685 for dens.mod. cycle 1 = 0.300, Contrast = 0.556, Connect. = 0.703 for dens.mod. cycle 2 = 0.300, Contrast = 0.588, Connect. = 0.733 for dens.mod. cycle 3 = 0.300, Contrast = 0.581, Connect. = 0.740 for dens.mod. cycle 4 = 0.300, Contrast = 0.576, Connect. = 0.745 for dens.mod. cycle 5 = 0.300, Contrast = 0.574, Connect. = 0.749 for dens.mod. cycle 6 = 0.300, Contrast = 0.572, Connect. = 0.752 for dens.mod. cycle 7 = 0.300, Contrast = 0.570, Connect. = 0.754 for dens.mod. cycle 8 = 0.300, Contrast = 0.569, Connect. = 0.756 for dens.mod. cycle 9 = 0.300, Contrast = 0.568, Connect. = 0.758 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3139 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 667 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 4.677 2.403 -0.135 0.245 0.667 0.500 CB 1.849 B: 14 21.190 2.231 0.501 0.866 1.000 0.923 CB 1.285 4 residues pruned to eliminate duplicates C: 12 16.868 1.915 0.798 0.828 0.909 0.818 CB 1.224 13 residues pruned to eliminate duplicates D: 6 6.073 1.899 0.306 0.487 0.800 0.600 CB 1.387 E: 10 12.232 1.798 0.686 0.806 0.889 0.778 CB 1.159 F: 17 13.723 2.102 0.220 0.777 0.938 0.688 CB 1.118 17 residues pruned to eliminate duplicates G: 14 14.578 1.925 0.432 0.917 1.000 1.000 CB 1.035 12 residues pruned to eliminate duplicates H: 12 7.246 1.946 0.209 0.401 0.727 0.455 CB 1.418 I: 6 8.908 2.052 0.641 0.412 0.800 0.600 CB 1.622 6 residues pruned to eliminate duplicates J: 17 10.959 1.877 0.679 0.378 0.750 0.562 CB 1.320 K: 13 12.662 1.603 0.399 0.843 1.000 0.917 N 1.214 L: 13 5.209 1.855 0.685 0.459 0.750 0.333 CB 0.669 M: 9 6.026 1.843 -0.084 0.624 1.000 0.625 CB 1.123 N: 7 5.816 1.887 0.721 0.552 0.667 0.667 CB 1.043 5 residues pruned to eliminate duplicates O: 6 3.411 1.242 0.890 0.435 0.800 0.600 CB 0.869 P: 7 9.198 1.763 0.698 0.562 1.000 0.333 CB 1.181 Q: 14 10.385 1.961 0.271 0.429 0.769 0.462 CB 1.618 R: 6 4.354 2.191 0.134 0.453 0.600 0.600 CB 1.370 S: 20 19.185 2.030 0.737 0.796 0.895 0.579 CB 1.076 20 residues pruned to eliminate duplicates T: 10 5.059 1.830 0.336 0.507 0.889 0.444 CB 0.770 U: 9 5.390 1.803 -0.021 0.656 0.750 0.500 CB 1.245 V: 8 7.184 1.922 0.130 0.565 0.857 0.571 CB 1.370 W: 13 11.632 1.974 0.276 0.484 0.917 0.500 CB 1.478 14 residues pruned to eliminate duplicates X: 7 5.769 1.797 -0.143 0.814 1.000 0.833 CB 1.164 Y: 11 8.297 2.011 0.531 0.745 0.900 0.700 CB 0.761 Z: 7 4.081 1.944 -0.254 0.750 0.833 0.833 CB 1.104 5 residues pruned to eliminate duplicates Z: 12 12.036 1.743 0.699 0.678 0.727 0.636 N 1.430 9 residues pruned to eliminate duplicates Z: 18 10.777 1.922 0.360 0.380 0.824 0.529 CB 1.379 17 residues pruned to eliminate duplicates Z: 9 7.247 1.857 -0.030 0.831 0.750 0.750 N 1.425 9 residues pruned to eliminate duplicates Z: 17 13.668 1.804 0.491 0.825 0.812 0.438 CB 1.180 Z: 16 10.688 1.865 0.523 0.521 0.733 0.533 CB 1.298 13 residues pruned to eliminate duplicates Z: 6 6.423 1.878 0.302 0.723 0.800 0.400 CB 1.201 6 residues pruned to eliminate duplicates Z: 10 4.708 1.834 0.399 0.437 0.778 0.444 CB 0.840 Z: 16 13.208 1.931 0.544 0.867 1.000 0.800 CB 0.836 21 residues pruned to eliminate duplicates Z: 7 4.471 2.099 0.215 0.368 0.667 0.500 CB 1.237 7 residues pruned to eliminate duplicates Z: 18 15.379 2.144 0.407 0.621 0.882 0.765 CB 1.251 18 residues pruned to eliminate duplicates Z: 6 9.475 1.846 0.841 0.774 1.000 1.000 CB 0.978 5 residues pruned to eliminate duplicates Z: 7 5.010 1.773 0.742 0.242 0.833 0.333 CB 1.071 Z: 9 14.322 2.166 0.648 0.857 0.875 0.875 CB 1.195 9 residues pruned to eliminate duplicates Z: 7 3.794 1.930 -0.134 0.581 1.000 0.333 CB 0.857 7 residues pruned to eliminate duplicates Z: 9 6.459 1.837 0.072 0.793 0.875 0.500 CB 1.024 Z: 7 4.509 1.691 0.488 0.434 0.667 0.500 CB 1.175 Z: 14 11.259 1.963 0.577 0.549 0.769 0.462 CB 1.250 14 residues pruned to eliminate duplicates Z: 14 14.671 1.769 0.540 0.746 0.923 0.769 CB 1.299 7 residues pruned to eliminate duplicates 6 1.418 1.620 0.312 0.298 1.000 0.800 CB 0.374 ? Z: 9 2.813 1.544 0.494 0.234 0.625 0.500 CB 0.940 Z: 14 19.299 2.142 0.407 0.818 1.000 0.769 CB 1.347 14 residues pruned to eliminate duplicates Z: 8 6.601 1.634 0.420 0.524 0.857 0.571 CB 1.225 Z: 7 2.885 1.620 0.227 0.446 0.500 0.500 CB 1.252 Z: 9 7.369 1.756 0.134 0.637 0.875 0.750 N 1.316 Z: 9 8.325 1.909 0.137 0.623 0.750 0.500 O 1.609 8 residues pruned to eliminate duplicates Z: 14 20.336 2.226 0.525 0.881 1.000 0.923 CB 1.203 14 residues pruned to eliminate duplicates Z: 9 2.935 1.289 0.440 0.391 0.750 0.500 CB 0.837 Z: 10 3.448 1.517 0.212 0.390 0.667 0.222 CB 1.053 Z: 7 3.626 1.776 0.216 0.557 0.833 0.833 CB 0.778 Z: 16 8.173 1.845 0.457 0.403 0.867 0.600 CB 1.003 Z: 21 17.417 1.909 0.588 0.428 0.850 0.550 CB 1.629 18 residues pruned to eliminate duplicates Z: 7 4.636 1.586 0.320 0.317 0.833 0.500 CB 1.328 Z: 7 7.171 1.822 0.357 0.825 0.667 0.667 CB 1.341 Z: 12 11.092 2.012 0.287 0.582 0.818 0.364 CB 1.459 12 residues pruned to eliminate duplicates 6 1.090 1.666 0.066 0.100 0.600 0.400 CB 0.762 ? Z: 9 2.939 1.340 0.670 0.808 0.875 0.625 CB 0.405 Z: 15 9.874 1.953 0.579 0.693 0.786 0.571 CB 0.913 15 residues pruned to eliminate duplicates Z: 11 6.159 1.780 0.466 0.363 0.800 0.500 CB 1.081 11 residues pruned to eliminate duplicates Z: 6 5.165 1.418 0.526 0.565 1.000 0.400 N 1.002 Z: 6 5.505 1.398 0.121 0.823 1.000 0.800 O 1.188 Z: 9 4.641 1.809 0.559 0.547 0.500 0.500 CB 1.111 Z: 6 3.010 1.385 0.552 0.383 0.800 0.800 O 0.886 Z: 8 14.841 1.860 0.745 0.804 1.000 0.714 CB 1.326 10 residues pruned to eliminate duplicates Z: 8 4.519 1.891 0.103 0.467 0.714 0.714 CB 1.185 8 residues pruned to eliminate duplicates Z: 9 3.391 1.705 0.070 0.261 0.750 0.375 CB 1.151 6 1.587 1.323 0.607 0.373 0.600 0.400 N 0.637 ? Z: 7 3.511 1.662 0.072 0.453 0.667 0.500 N 1.267 8 1.761 1.642 -0.271 0.337 0.714 0.571 CB 0.931 ? Z: 13 3.014 1.593 0.387 0.158 0.667 0.250 CB 0.899 Z: 19 13.604 1.859 0.420 0.448 0.889 0.556 CB 1.440 25 residues pruned to eliminate duplicates Z: 6 4.870 1.760 0.961 0.636 0.800 0.600 CB 0.694 9 residues pruned to eliminate duplicates Z: 11 4.482 1.749 0.051 0.578 0.900 0.400 CB 0.794 Z: 17 7.145 1.460 0.571 0.378 0.750 0.438 N 1.183 11 residues pruned to eliminate duplicates Z: 7 11.364 1.706 0.817 0.844 1.000 0.833 CB 1.114 Z: 13 10.250 1.756 0.500 0.724 0.833 0.500 CB 1.101 8 residues pruned to eliminate duplicates Z: 16 10.895 1.817 0.190 0.507 0.867 0.600 CB 1.490 10 residues pruned to eliminate duplicates Z: 6 3.906 1.715 0.179 0.249 1.000 0.000 N 1.153 Z: 7 4.621 1.427 0.685 0.541 0.833 0.333 CB 0.904 Z: 8 2.033 1.504 0.448 0.220 0.571 0.286 CB 0.857 Z: 8 3.687 1.430 0.510 0.427 0.857 0.429 N 0.813 Z: 18 6.436 1.713 0.614 0.324 0.706 0.412 CB 0.971 13 residues pruned to eliminate duplicates Z: 7 7.616 1.818 0.743 0.574 0.667 0.500 CB 1.371 7 residues pruned to eliminate duplicates Z: 11 8.986 1.796 0.355 0.677 0.700 0.600 CB 1.418 11 residues pruned to eliminate duplicates Z: 6 7.161 1.603 0.431 0.599 1.000 0.600 CB 1.270 Z: 7 6.366 1.422 0.635 0.649 0.833 0.833 CB 1.167 Z: 12 13.104 1.993 0.239 0.574 0.909 0.636 CB 1.638 13 residues pruned to eliminate duplicates Z: 6 4.477 1.666 1.115 0.606 0.600 0.400 N 0.856 6 residues pruned to eliminate duplicates Z: 9 6.141 2.054 0.008 0.420 0.875 0.375 CB 1.304 6 residues pruned to eliminate duplicates Z: 6 3.937 1.470 -0.065 0.587 1.000 0.600 CB 1.179 Z: 6 7.381 1.746 0.423 0.775 0.800 0.800 CA 1.302 6 residues pruned to eliminate duplicates Z: 24 13.828 1.823 0.447 0.524 0.826 0.652 CB 1.292 24 residues pruned to eliminate duplicates Z: 11 7.600 1.737 0.361 0.404 0.800 0.400 CB 1.405 7 residues pruned to eliminate duplicates Z: 7 12.991 1.674 0.823 0.776 1.000 0.833 N 1.362 7 residues pruned to eliminate duplicates Z: 7 5.646 2.092 0.182 0.300 0.833 0.500 N 1.398 7 residues pruned to eliminate duplicates Z: 6 3.022 1.501 0.145 0.396 0.800 0.400 CB 1.097 6 residues pruned to eliminate duplicates Z: 6 4.503 1.566 0.359 0.775 0.600 0.600 CB 1.236 Z: 8 3.628 1.473 -0.058 0.885 0.857 0.571 CB 0.832 Z: 12 4.353 1.589 0.174 0.440 0.818 0.636 CB 0.915 Z: 9 8.524 1.833 0.282 0.763 1.000 0.750 O 1.015 10 residues pruned to eliminate duplicates Z: 26 16.411 1.867 0.580 0.464 0.840 0.360 CB 1.374 33 residues pruned to eliminate duplicates Z: 6 8.892 1.784 0.571 0.792 1.000 0.400 N 1.098 6 residues pruned to eliminate duplicates Z: 6 3.492 1.423 0.738 0.387 0.800 0.400 CB 0.891 Z: 22 10.070 1.867 0.593 0.427 0.762 0.333 CB 1.046 10 residues pruned to eliminate duplicates Z: 11 12.427 2.076 0.079 0.711 1.000 0.800 CB 1.450 12 residues pruned to eliminate duplicates Z: 23 23.064 2.013 0.525 0.853 0.955 0.864 CB 1.240 16 residues pruned to eliminate duplicates Z: 9 16.444 1.880 0.757 0.795 1.000 0.750 CB 1.360 9 residues pruned to eliminate duplicates Z: 13 8.114 1.823 0.302 0.569 0.833 0.583 CB 1.108 11 residues pruned to eliminate duplicates Z: 11 8.766 1.491 0.824 0.727 0.800 0.600 CA 1.038 11 residues pruned to eliminate duplicates Z: 6 3.427 1.550 0.283 0.536 0.800 0.600 N 0.931 6 residues pruned to eliminate duplicates Z: 8 2.692 1.617 0.289 0.348 0.857 0.429 CB 0.671 Z: 10 4.623 1.689 0.043 0.424 0.778 0.444 CB 1.217 10 residues pruned to eliminate duplicates Z: 18 7.882 1.777 0.558 0.423 0.765 0.353 CB 0.979 18 residues pruned to eliminate duplicates 6 1.718 1.466 0.161 0.366 0.600 0.400 CB 0.870 ? Z: 9 2.983 1.507 0.588 0.228 0.625 0.500 O 0.969 Z: 13 6.418 1.715 0.384 0.396 0.833 0.583 CB 1.045 13 residues pruned to eliminate duplicates Z: 16 5.094 1.705 0.086 0.386 0.800 0.400 CB 1.003 16 residues pruned to eliminate duplicates Z: 6 5.548 1.325 0.794 0.632 0.800 0.800 N 1.152 Z: 13 4.540 1.811 0.088 0.457 0.750 0.333 CB 0.927 Z: 9 4.634 1.568 0.853 0.488 0.750 0.375 CB 0.761 Z: 6 4.833 1.673 0.393 0.535 1.000 0.800 CB 0.896 Z: 7 7.814 1.951 0.457 0.405 0.833 0.667 CB 1.488 7 residues pruned to eliminate duplicates Z: 8 3.438 1.587 0.141 0.330 0.857 0.429 N 1.009 Z: 6 4.187 1.412 0.412 0.452 1.000 0.400 N 0.987 Z: 10 5.589 1.693 0.342 0.285 1.000 0.556 CB 1.044 9 residues pruned to eliminate duplicates 6 1.459 1.249 0.789 0.299 0.400 0.400 O 0.913 ? Z: 6 4.704 1.573 0.340 0.503 1.000 0.600 CB 0.996 Z: 6 6.624 1.428 0.406 0.880 0.800 0.600 CA 1.336 Z: 6 4.677 1.600 0.193 0.727 1.000 0.800 O 0.893 Z: 8 6.122 1.991 0.148 0.365 1.000 0.571 CB 1.170 8 residues pruned to eliminate duplicates Z: 7 3.544 1.200 0.639 0.406 0.833 0.667 CB 0.973 Z: 6 7.630 1.766 0.216 0.683 1.000 0.800 CB 1.343 Z: 7 2.004 1.554 0.097 0.280 0.833 0.333 CB 0.738 7 residues pruned to eliminate duplicates Z: 7 5.561 1.341 0.937 0.595 0.833 0.833 CB 0.958 Z: 8 4.766 1.838 0.268 0.871 1.000 0.714 CB 0.564 Z: 6 5.040 1.325 0.454 0.766 1.000 0.600 CB 0.924 Z: 7 3.525 1.920 0.258 0.377 0.833 0.333 CB 0.816 7 residues pruned to eliminate duplicates Z: 6 5.496 1.318 0.846 0.628 1.000 0.800 CB 0.895 6 1.625 1.426 0.397 0.290 0.600 0.400 CB 0.770 ? Z: 8 9.030 1.814 0.392 0.898 1.000 0.857 CB 0.967 Z: 7 3.751 1.473 0.724 0.397 0.667 0.167 N 1.008 Z: 14 11.585 1.813 0.205 0.535 0.923 0.692 CB 1.540 14 residues pruned to eliminate duplicates Z: 6 2.513 1.405 0.177 0.477 0.600 0.200 CB 1.159 6 residues pruned to eliminate duplicates Z: 9 8.057 1.941 0.300 0.404 0.875 0.750 CB 1.427 18 residues pruned to eliminate duplicates Z: 17 4.676 1.705 0.562 0.396 0.688 0.438 CB 0.712 17 residues pruned to eliminate duplicates Z: 6 3.981 1.302 0.527 0.496 1.000 0.600 CB 0.899 Z: 8 9.673 1.883 0.866 0.468 0.857 0.571 CB 1.253 8 residues pruned to eliminate duplicates 6 0.974 1.597 0.280 0.298 0.600 0.400 CB 0.445 ? Z: 11 5.932 1.588 0.516 0.292 0.800 0.400 N 1.230 11 residues pruned to eliminate duplicates Z: 11 2.866 1.457 0.440 0.352 0.800 0.600 CB 0.633 Z: 9 3.082 1.533 0.047 0.351 0.750 0.500 CB 1.065 Z: 6 2.623 1.458 0.256 0.428 0.800 0.400 CB 0.863 Z: 8 6.542 1.855 0.178 0.415 0.857 0.714 CB 1.444 8 residues pruned to eliminate duplicates Z: 6 8.158 1.883 0.625 0.662 0.800 0.600 CB 1.282 6 residues pruned to eliminate duplicates Z: 6 2.977 1.457 0.215 0.253 0.800 0.400 CB 1.248 Z: 26 13.427 1.902 0.323 0.481 0.800 0.480 N 1.361 26 residues pruned to eliminate duplicates Z: 10 7.454 1.711 0.708 0.880 0.889 0.667 CB 0.693 10 residues pruned to eliminate duplicates Z: 12 4.202 1.656 0.114 0.467 0.909 0.455 CB 0.782 Z: 13 10.435 1.794 0.554 0.577 0.833 0.667 CB 1.204 13 residues pruned to eliminate duplicates Z: 8 2.974 1.440 0.739 0.388 0.714 0.286 CB 0.707 Z: 7 3.725 1.390 0.274 0.355 1.000 0.167 CB 1.004 Z: 7 5.708 1.499 0.486 0.752 0.833 0.667 CB 1.003 Z: 13 6.625 1.647 0.377 0.376 0.833 0.500 CB 1.155 11 residues pruned to eliminate duplicates Z: 10 3.170 1.433 0.797 0.254 0.556 0.333 CB 0.979 Z: 6 2.310 1.245 0.420 0.460 0.800 0.600 CB 0.760 Z: 9 4.350 1.388 0.554 0.259 0.875 0.500 N 1.073 Z: 6 3.028 1.608 0.182 0.294 0.800 0.800 CB 1.122 Z: 8 2.498 1.322 0.068 0.433 0.714 0.429 N 1.003 Z: 14 7.255 1.630 0.622 0.355 0.769 0.462 N 1.157 20 residues pruned to eliminate duplicates Z: 12 21.284 2.196 0.371 0.762 1.000 0.909 CB 1.688 12 residues pruned to eliminate duplicates Z: 7 2.806 1.485 0.451 0.246 0.833 0.500 CB 0.855 6 1.897 1.216 0.982 0.350 0.600 0.400 N 0.690 ? Z: 12 7.717 1.823 0.444 0.586 0.818 0.818 CB 0.995 13 residues pruned to eliminate duplicates Z: 9 6.223 1.776 0.080 0.445 0.875 0.500 O 1.387 Z: 19 10.634 1.886 0.728 0.437 0.778 0.333 CB 1.055 15 residues pruned to eliminate duplicates Z: 6 2.533 1.547 1.213 0.272 0.600 0.200 CB 0.714 Z: 13 4.889 1.654 0.652 0.337 0.750 0.417 CB 0.822 8 1.942 1.442 0.625 0.222 0.429 0.286 N 1.013 ? Z: 6 3.154 1.891 0.310 0.288 0.800 0.600 CB 0.903 6 residues pruned to eliminate duplicates Z: 20 6.464 1.638 0.239 0.311 0.842 0.368 CB 1.070 8 residues pruned to eliminate duplicates Z: 15 5.753 1.624 0.347 0.321 0.857 0.357 N 0.999 Z: 7 2.506 1.503 0.416 0.789 0.833 0.333 CB 0.448 Z: 9 4.924 1.518 0.536 0.529 0.625 0.500 CB 1.161 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 8.136 1.571 0.931 0.762 1.000 0.833 CB 0.868 7 residues pruned to eliminate duplicates Z: 6 9.007 1.668 0.787 0.829 1.000 1.000 CB 1.017 6 residues pruned to eliminate duplicates Z: 9 6.600 1.534 0.809 0.603 0.875 0.750 CB 0.871 7 residues pruned to eliminate duplicates Z: 7 9.658 1.723 0.359 0.785 1.000 0.667 CB 1.311 7 residues pruned to eliminate duplicates Z: 8 6.161 1.674 0.449 0.672 0.857 0.714 CB 0.955 8 residues pruned to eliminate duplicates Z: 10 4.993 1.617 0.230 0.402 0.889 0.556 CB 1.044 11 residues pruned to eliminate duplicates Z: 6 3.472 1.682 0.343 0.372 0.600 0.200 CB 1.314 6 residues pruned to eliminate duplicates Z: 13 12.370 2.049 0.263 0.581 0.833 0.667 CB 1.531 13 residues pruned to eliminate duplicates Z: 14 16.689 1.998 0.423 0.518 1.000 0.538 CB 1.599 11 residues pruned to eliminate duplicates Z: 6 4.090 1.807 0.092 0.272 0.800 0.600 O 1.501 6 residues pruned to eliminate duplicates Z: 15 12.091 1.960 0.336 0.461 0.929 0.571 CB 1.382 15 residues pruned to eliminate duplicates Z: 12 17.103 2.124 0.383 0.621 1.000 0.636 CB 1.566 12 residues pruned to eliminate duplicates Z: 13 16.445 2.075 0.416 0.609 0.917 0.583 CB 1.589 13 residues pruned to eliminate duplicates Z: 7 4.957 1.631 0.541 0.445 0.667 0.500 CA 1.277 6 residues pruned to eliminate duplicates Z: 6 13.040 1.797 0.633 0.821 1.000 0.400 O 1.504 7 residues pruned to eliminate duplicates Z: 7 14.496 1.813 0.721 0.816 1.000 0.667 N 1.442 7 residues pruned to eliminate duplicates Z: 6 5.588 1.369 0.473 0.776 1.000 0.800 CB 0.971 6 residues pruned to eliminate duplicates Z: 7 3.993 1.248 0.179 0.780 0.833 0.833 O 1.038 7 residues pruned to eliminate duplicates Z: 8 3.438 1.438 0.763 0.306 0.571 0.286 CB 1.112 2 residues pruned to eliminate duplicates Z: 8 2.688 1.262 0.437 0.453 0.714 0.571 CB 0.823 Z: 8 7.551 1.667 0.640 0.456 1.000 0.286 CB 1.092 8 residues pruned to eliminate duplicates Z: 16 6.216 1.813 0.442 0.406 0.867 0.400 CB 0.782 16 residues pruned to eliminate duplicates Z: 23 5.441 1.673 0.428 0.282 0.773 0.409 CB 0.803 23 residues pruned to eliminate duplicates Z: 11 10.409 1.946 0.620 0.388 0.900 0.500 CB 1.307 11 residues pruned to eliminate duplicates Z: 6 10.210 1.903 0.950 0.614 1.000 0.600 CB 1.105 6 residues pruned to eliminate duplicates Z: 15 7.303 1.824 0.640 0.362 0.786 0.571 CB 0.963 15 residues pruned to eliminate duplicates Z: 13 8.545 1.781 0.595 0.294 1.000 0.333 CB 1.094 13 residues pruned to eliminate duplicates Z: 10 5.408 1.677 0.544 0.279 0.889 0.333 CB 1.006 10 residues pruned to eliminate duplicates Z: 11 4.312 1.636 0.297 0.343 0.700 0.400 CB 1.089 11 residues pruned to eliminate duplicates Z: 14 5.232 1.793 0.687 0.385 0.692 0.538 CB 0.783 14 residues pruned to eliminate duplicates Z: 8 3.819 1.778 0.478 0.381 0.571 0.429 CB 1.091 8 residues pruned to eliminate duplicates Z: 10 4.206 1.778 0.202 0.464 0.667 0.444 CB 1.021 10 residues pruned to eliminate duplicates Z: 6 2.301 1.899 0.443 0.543 0.400 0.200 CB 0.900 6 residues pruned to eliminate duplicates Z: 17 5.065 1.621 0.280 0.236 0.750 0.500 CB 1.107 17 residues pruned to eliminate duplicates Z: 7 3.260 1.488 0.531 0.203 0.833 0.500 CB 0.997 5 residues pruned to eliminate duplicates Z: 6 4.462 1.489 0.206 0.407 1.000 1.000 CB 1.225 6 residues pruned to eliminate duplicates Z: 13 4.207 1.593 0.317 0.208 0.833 0.417 CB 0.981 8 residues pruned to eliminate duplicates Z: 6 7.617 2.044 0.228 0.766 1.000 0.800 CB 1.072 6 residues pruned to eliminate duplicates Z: 7 9.817 1.983 0.195 0.734 1.000 0.833 CB 1.370 7 residues pruned to eliminate duplicates Z: 7 9.395 1.897 0.181 0.881 1.000 0.833 CB 1.240 7 residues pruned to eliminate duplicates Z: 22 11.854 1.956 0.438 0.232 0.857 0.476 N 1.465 8 residues pruned to eliminate duplicates Z: 8 9.794 1.777 0.537 0.662 1.000 0.571 CB 1.166 8 residues pruned to eliminate duplicates Z: 7 10.253 1.911 0.555 0.728 1.000 0.833 CB 1.147 7 residues pruned to eliminate duplicates Z: 8 6.318 1.819 0.602 0.324 0.857 0.429 CB 1.160 14 residues pruned to eliminate duplicates Z: 8 4.290 1.709 0.789 0.207 1.000 0.286 CB 0.750 8 residues pruned to eliminate duplicates Z: 7 3.937 1.739 0.643 0.257 0.833 0.667 CB 0.891 7 residues pruned to eliminate duplicates Z: 14 13.628 1.969 0.745 0.477 0.769 0.385 CB 1.463 17 residues pruned to eliminate duplicates Z: 15 11.455 1.867 0.576 0.372 0.929 0.357 N 1.285 15 residues pruned to eliminate duplicates Z: 10 13.368 2.034 0.654 0.696 1.000 0.778 CB 1.107 10 residues pruned to eliminate duplicates Z: 9 3.874 1.741 0.760 0.337 0.625 0.375 N 0.854 9 residues pruned to eliminate duplicates Z: 11 6.769 2.031 0.248 0.266 0.700 0.300 CB 1.576 9 residues pruned to eliminate duplicates Z: 6 2.078 1.653 0.144 0.160 0.800 0.400 N 0.931 6 residues pruned to eliminate duplicates Z: 10 6.560 2.066 0.217 0.328 0.778 0.333 CB 1.350 9 residues pruned to eliminate duplicates Z: 7 7.977 1.602 0.730 0.794 0.833 0.500 CB 1.090 Z: 7 8.640 1.836 0.409 0.884 0.833 0.500 CB 1.182 18 residues pruned to eliminate duplicates Z: 7 10.873 1.966 0.983 0.794 1.000 0.667 CB 0.880 8 residues pruned to eliminate duplicates Z: 9 7.249 1.889 0.719 0.749 0.625 0.500 CB 1.011 9 residues pruned to eliminate duplicates Z: 8 5.106 1.744 0.701 0.556 0.571 0.286 CB 1.079 8 residues pruned to eliminate duplicates Z: 10 5.493 1.625 0.612 0.442 0.667 0.333 CB 1.113 Z: 8 10.798 1.846 0.933 0.856 0.857 0.571 CB 0.984 17 residues pruned to eliminate duplicates Z: 10 11.653 1.783 0.614 0.836 1.000 0.667 CB 1.010 9 residues pruned to eliminate duplicates Z: 10 5.635 1.512 0.489 0.633 0.778 0.333 O 0.946 10 residues pruned to eliminate duplicates Z: 16 6.704 1.708 0.211 0.361 0.733 0.200 N 1.326 16 residues pruned to eliminate duplicates Z: 13 5.469 1.900 0.151 0.333 0.583 0.333 CB 1.486 13 residues pruned to eliminate duplicates Z: 9 11.565 1.803 0.498 0.768 1.000 0.375 N 1.194 9 residues pruned to eliminate duplicates Z: 12 8.030 1.831 0.230 0.439 0.909 0.091 CB 1.260 12 residues pruned to eliminate duplicates Z: 7 6.129 1.928 0.305 0.449 0.667 0.167 N 1.572 7 residues pruned to eliminate duplicates Z: 8 8.173 2.047 0.469 0.459 0.714 0.286 N 1.500 8 residues pruned to eliminate duplicates Z: 9 7.657 2.000 0.703 0.419 0.625 0.250 CB 1.383 9 residues pruned to eliminate duplicates Z: 8 11.198 2.171 0.557 0.398 0.857 0.429 CB 1.627 8 residues pruned to eliminate duplicates Z: 13 10.708 1.885 0.338 0.606 0.750 0.417 CB 1.478 13 residues pruned to eliminate duplicates Z: 13 10.667 1.900 0.415 0.572 0.833 0.417 CB 1.282 13 residues pruned to eliminate duplicates Z: 12 7.814 1.756 0.319 0.574 0.818 0.545 CB 1.158 12 residues pruned to eliminate duplicates Z: 16 10.192 1.744 0.586 0.520 0.733 0.467 CB 1.272 16 residues pruned to eliminate duplicates Z: 10 10.657 1.980 0.332 0.572 0.889 0.556 CB 1.414 10 residues pruned to eliminate duplicates Z: 7 9.054 2.042 0.252 0.624 0.833 0.500 CB 1.544 7 residues pruned to eliminate duplicates Z: 8 9.297 1.904 0.378 0.644 0.857 0.286 N 1.365 8 residues pruned to eliminate duplicates Z: 10 8.331 1.777 0.393 0.537 0.889 0.333 N 1.217 10 residues pruned to eliminate duplicates Z: 7 9.159 2.024 0.355 0.657 0.833 0.667 N 1.415 7 residues pruned to eliminate duplicates Z: 11 11.357 1.748 0.657 0.626 0.900 0.200 N 1.223 11 residues pruned to eliminate duplicates Z: 9 10.549 1.806 0.770 0.690 0.875 0.375 N 1.121 9 residues pruned to eliminate duplicates Z: 12 12.624 1.813 0.724 0.591 0.818 0.364 N 1.364 12 residues pruned to eliminate duplicates Z: 15 12.795 1.694 0.632 0.489 0.929 0.500 N 1.347 15 residues pruned to eliminate duplicates Z: 8 5.019 1.762 0.850 0.229 0.571 0.143 O 1.397 8 residues pruned to eliminate duplicates 6 1.438 1.337 0.473 0.336 0.600 0.200 N 0.652 ? Z: 8 4.547 1.627 0.292 0.458 0.714 0.286 CB 1.195 Z: 6 2.230 1.468 0.292 0.356 0.600 0.600 CB 1.024 6 residues pruned to eliminate duplicates Z: 13 10.155 1.921 0.302 0.485 0.917 0.833 CB 1.298 12 residues pruned to eliminate duplicates Z: 6 3.866 1.493 0.497 0.368 1.000 0.800 N 0.890 6 residues pruned to eliminate duplicates Z: 12 10.930 1.963 0.433 0.544 0.818 0.455 CB 1.371 12 residues pruned to eliminate duplicates Z: 26 15.442 1.916 0.480 0.507 0.840 0.520 CB 1.288 26 residues pruned to eliminate duplicates Z: 24 13.254 1.950 0.491 0.416 0.739 0.478 CB 1.404 24 residues pruned to eliminate duplicates Z: 29 10.003 1.818 0.529 0.322 0.643 0.357 CB 1.286 29 residues pruned to eliminate duplicates Z: 22 12.767 1.996 0.472 0.445 0.667 0.476 CB 1.504 23 residues pruned to eliminate duplicates Z: 12 8.663 1.779 0.347 0.579 0.818 0.545 CB 1.235 12 residues pruned to eliminate duplicates Z: 24 17.432 1.950 0.598 0.469 0.870 0.565 CB 1.384 23 residues pruned to eliminate duplicates Z: 6 12.019 2.138 0.426 0.818 1.000 0.800 CB 1.338 6 residues pruned to eliminate duplicates Z: 26 11.054 1.813 0.714 0.391 0.720 0.280 CB 1.109 26 residues pruned to eliminate duplicates Z: 19 11.452 1.852 0.545 0.420 0.833 0.389 CB 1.230 19 residues pruned to eliminate duplicates Z: 17 13.119 1.949 0.741 0.398 0.812 0.438 CB 1.325 17 residues pruned to eliminate duplicates Z: 7 5.216 1.982 0.425 0.315 0.667 0.333 CB 1.388 7 residues pruned to eliminate duplicates Z: 6 7.921 2.064 0.759 0.612 0.800 0.600 CB 1.097 6 residues pruned to eliminate duplicates Z: 9 11.438 1.858 0.738 0.718 0.875 0.750 CB 1.175 7 residues pruned to eliminate duplicates Z: 9 10.348 1.813 0.848 0.636 0.875 0.375 CB 1.098 9 residues pruned to eliminate duplicates Z: 8 13.820 1.842 0.931 0.730 0.857 0.571 CB 1.392 8 residues pruned to eliminate duplicates Z: 6 2.815 1.771 0.498 0.159 0.800 0.200 CB 0.900 6 residues pruned to eliminate duplicates Z: 15 7.980 1.816 0.158 0.425 0.786 0.357 CB 1.394 7 residues pruned to eliminate duplicates Z: 7 7.395 2.018 0.153 0.620 0.833 0.667 CB 1.390 7 residues pruned to eliminate duplicates Z: 9 7.251 1.793 0.115 0.471 0.875 0.625 N 1.509 9 residues pruned to eliminate duplicates Z: 10 9.382 1.872 0.411 0.584 0.778 0.333 CB 1.404 10 residues pruned to eliminate duplicates Z: 11 6.470 1.816 0.044 0.534 0.800 0.300 CB 1.306 11 residues pruned to eliminate duplicates Z: 9 7.343 1.946 0.317 0.553 0.625 0.500 N 1.540 9 residues pruned to eliminate duplicates Z: 14 12.834 1.852 0.278 0.637 0.923 0.462 CB 1.433 14 residues pruned to eliminate duplicates Z: 13 5.198 1.527 0.173 0.417 0.750 0.333 N 1.217 13 residues pruned to eliminate duplicates Z: 12 9.092 1.582 0.562 0.823 0.909 0.455 CB 0.923 12 residues pruned to eliminate duplicates Z: 6 5.534 1.661 0.049 0.581 1.000 0.600 CB 1.314 6 residues pruned to eliminate duplicates Z: 8 4.871 1.672 0.332 0.779 0.714 0.571 CB 0.905 8 residues pruned to eliminate duplicates Z: 8 8.053 2.218 0.082 0.461 0.857 0.571 CB 1.539 8 residues pruned to eliminate duplicates Z: 8 5.927 2.037 0.196 0.378 0.857 0.286 CB 1.222 8 residues pruned to eliminate duplicates Z: 10 8.570 2.053 0.259 0.467 0.889 0.556 CB 1.286 9 residues pruned to eliminate duplicates Z: 7 4.992 1.672 0.134 0.383 0.833 0.333 CA 1.461 7 residues pruned to eliminate duplicates Z: 8 8.280 2.162 0.243 0.652 1.000 1.000 CB 1.011 8 residues pruned to eliminate duplicates Z: 9 4.771 1.401 0.195 0.620 1.000 0.500 CB 0.899 Z: 6 3.676 1.269 0.237 0.669 1.000 0.600 CB 0.897 6 residues pruned to eliminate duplicates Z: 6 4.968 1.676 0.345 0.654 0.800 0.600 O 1.068 6 residues pruned to eliminate duplicates Z: 9 8.693 1.866 0.266 0.553 0.875 0.250 N 1.412 31 residues pruned to eliminate duplicates Z: 18 19.197 2.171 0.155 0.749 1.000 0.882 CB 1.487 18 residues pruned to eliminate duplicates Z: 14 12.002 2.054 0.198 0.420 0.923 0.385 CB 1.593 14 residues pruned to eliminate duplicates Z: 25 19.264 2.029 0.263 0.592 0.917 0.542 CB 1.532 26 residues pruned to eliminate duplicates Z: 14 24.746 2.206 0.547 0.797 1.000 0.923 CB 1.551 14 residues pruned to eliminate duplicates Z: 19 22.006 2.170 0.383 0.697 0.889 0.722 CB 1.623 19 residues pruned to eliminate duplicates Z: 19 19.418 2.184 0.350 0.632 0.944 0.667 CB 1.453 19 residues pruned to eliminate duplicates Z: 28 20.979 2.087 0.335 0.689 0.889 0.704 CB 1.371 28 residues pruned to eliminate duplicates Z: 22 19.290 2.076 0.326 0.654 0.952 0.571 CB 1.392 22 residues pruned to eliminate duplicates Z: 28 24.602 2.107 0.416 0.718 0.926 0.667 CB 1.408 28 residues pruned to eliminate duplicates Z: 23 19.290 2.062 0.322 0.548 0.909 0.591 CB 1.584 23 residues pruned to eliminate duplicates Z: 22 17.254 2.133 0.256 0.544 0.857 0.619 CB 1.571 22 residues pruned to eliminate duplicates Z: 29 19.198 2.067 0.374 0.636 0.821 0.679 CB 1.368 29 residues pruned to eliminate duplicates Z: 30 19.448 1.995 0.354 0.570 0.897 0.586 CB 1.394 30 residues pruned to eliminate duplicates Z: 24 19.853 2.086 0.211 0.675 0.957 0.696 CB 1.457 24 residues pruned to eliminate duplicates Z: 21 20.495 2.156 0.375 0.627 0.900 0.750 CB 1.524 21 residues pruned to eliminate duplicates Z: 30 17.673 1.993 0.260 0.592 0.897 0.621 CB 1.335 30 residues pruned to eliminate duplicates Z: 28 22.974 2.007 0.391 0.612 0.963 0.556 CB 1.478 27 residues pruned to eliminate duplicates Z: 21 23.641 2.096 0.531 0.860 1.000 0.850 CB 1.211 21 residues pruned to eliminate duplicates Z: 6 3.167 1.740 0.518 0.412 0.800 0.400 CB 0.735 6 residues pruned to eliminate duplicates Z: 26 23.926 2.097 0.387 0.644 0.960 0.600 CB 1.499 26 residues pruned to eliminate duplicates Z: 7 5.290 1.695 0.428 0.496 0.833 0.333 N 1.075 7 residues pruned to eliminate duplicates Z: 8 7.006 1.722 0.540 0.810 0.857 0.857 CB 0.889 6 residues pruned to eliminate duplicates Z: 7 6.674 1.673 0.344 0.802 1.000 1.000 CB 0.931 7 residues pruned to eliminate duplicates Z: 8 6.781 1.679 0.303 0.694 1.000 0.714 CB 0.981 8 residues pruned to eliminate duplicates Z: 9 5.445 1.649 0.166 0.836 0.875 0.750 CB 0.857 9 residues pruned to eliminate duplicates Z: 6 4.147 1.568 0.205 0.633 0.800 0.400 O 1.083 4 residues pruned to eliminate duplicates Z: 10 8.499 1.520 0.707 0.693 1.000 0.778 CB 0.915 11 residues pruned to eliminate duplicates 288 residues left after pruning, divided into chains as follows: A: 7 B: 11 C: 6 D: 6 E: 29 F: 7 G: 21 H: 6 I: 7 J: 9 K: 8 L: 14 M: 7 N: 6 O: 18 P: 11 Q: 12 R: 8 S: 26 T: 18 U: 10 V: 31 W: 10 CC for partial structure against native data = 14.39 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.493, Connect. = 0.686 for dens.mod. cycle 1 = 0.300, Contrast = 0.559, Connect. = 0.705 for dens.mod. cycle 2 = 0.300, Contrast = 0.589, Connect. = 0.732 for dens.mod. cycle 3 = 0.300, Contrast = 0.581, Connect. = 0.739 for dens.mod. cycle 4 = 0.300, Contrast = 0.577, Connect. = 0.744 for dens.mod. cycle 5 = 0.300, Contrast = 0.574, Connect. = 0.748 for dens.mod. cycle 6 = 0.300, Contrast = 0.573, Connect. = 0.751 for dens.mod. cycle 7 = 0.300, Contrast = 0.571, Connect. = 0.754 for dens.mod. cycle 8 = 0.300, Contrast = 0.570, Connect. = 0.756 for dens.mod. cycle 9 = 0.300, Contrast = 0.569, Connect. = 0.758 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3115 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 678 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 19.478 1.942 0.782 0.817 0.944 0.778 CB 1.067 B: 14 13.155 1.900 0.578 0.632 0.846 0.615 CB 1.270 C: 10 6.687 1.741 0.569 0.344 0.778 0.444 CB 1.243 D: 11 6.969 1.910 0.101 0.323 1.000 0.300 CB 1.274 4 residues pruned to eliminate duplicates E: 6 7.257 1.870 0.564 0.641 0.800 0.800 CB 1.215 F: 12 10.330 1.811 0.292 0.787 0.909 0.545 CB 1.138 7 residues pruned to eliminate duplicates G: 8 5.631 2.040 0.245 0.306 0.857 0.429 CB 1.213 H: 21 11.049 1.962 0.625 0.721 0.800 0.550 CB 0.794 21 residues pruned to eliminate duplicates I: 14 20.881 2.142 0.577 0.874 1.000 0.846 CB 1.248 14 residues pruned to eliminate duplicates J: 10 9.188 1.873 0.183 0.569 0.889 0.667 CB 1.454 10 residues pruned to eliminate duplicates K: 19 14.138 2.042 0.404 0.406 0.833 0.444 CB 1.540 19 residues pruned to eliminate duplicates L: 7 5.927 1.743 0.322 0.453 0.833 0.500 O 1.323 M: 13 13.517 1.996 0.225 0.581 1.000 0.667 CB 1.476 N: 14 15.480 2.103 0.391 0.883 1.000 0.846 CB 1.061 14 residues pruned to eliminate duplicates O: 8 8.482 2.173 0.338 0.501 0.857 0.429 CB 1.286 8 residues pruned to eliminate duplicates P: 14 13.510 2.022 0.251 0.534 0.923 0.692 CB 1.552 14 residues pruned to eliminate duplicates Q: 8 7.932 1.873 0.640 0.373 0.857 0.286 CB 1.304 8 residues pruned to eliminate duplicates R: 15 9.859 1.909 0.690 0.851 1.000 0.857 CB 0.605 S: 14 13.882 2.023 0.550 0.802 1.000 0.538 CB 0.943 15 residues pruned to eliminate duplicates T: 8 8.781 1.705 0.825 0.752 0.714 0.571 N 1.193 U: 6 11.542 1.873 1.173 0.603 0.800 0.400 CB 1.438 V: 19 12.857 1.959 0.380 0.840 0.889 0.778 CB 0.941 17 residues pruned to eliminate duplicates W: 9 9.206 1.966 0.367 0.809 0.750 0.750 CB 1.234 9 residues pruned to eliminate duplicates X: 12 4.618 1.624 0.358 0.263 0.727 0.364 CB 1.138 Y: 7 9.585 1.811 0.472 0.701 0.833 0.667 O 1.466 Z: 11 14.350 2.179 0.220 0.835 1.000 0.800 CB 1.279 11 residues pruned to eliminate duplicates Z: 8 6.458 1.991 -0.169 0.422 1.000 0.429 CB 1.600 Z: 6 7.430 1.785 0.564 0.650 0.800 0.800 CB 1.293 Z: 8 14.506 2.097 0.458 0.857 1.000 0.857 CB 1.321 Z: 12 6.618 1.763 0.381 0.471 0.727 0.455 CB 1.160 Z: 12 4.639 1.678 0.311 0.348 0.636 0.455 CB 1.179 Z: 19 10.862 1.858 0.276 0.344 0.833 0.333 N 1.535 18 residues pruned to eliminate duplicates Z: 7 4.299 1.709 0.421 0.567 0.500 0.167 CB 1.353 Z: 8 9.507 1.680 0.734 0.822 0.857 0.571 CB 1.088 5 residues pruned to eliminate duplicates Z: 16 16.756 1.976 0.294 0.784 0.867 0.600 CB 1.520 24 residues pruned to eliminate duplicates Z: 13 8.085 1.709 0.239 0.631 0.833 0.417 CB 1.170 6 residues pruned to eliminate duplicates Z: 13 17.328 2.126 0.761 0.715 0.833 0.500 CB 1.319 13 residues pruned to eliminate duplicates Z: 7 5.552 1.940 -0.091 0.387 0.833 0.333 CB 1.739 7 residues pruned to eliminate duplicates Z: 13 8.071 1.736 0.406 0.388 0.917 0.500 CB 1.172 Z: 15 9.566 1.839 0.363 0.414 0.786 0.571 CB 1.420 8 residues pruned to eliminate duplicates Z: 6 4.357 1.901 0.490 0.436 0.800 0.600 CB 0.918 6 0.888 1.532 0.863 0.299 0.400 0.400 N 0.435 ? Z: 6 4.590 1.448 0.938 0.724 0.800 0.800 N 0.747 Z: 7 5.463 1.693 0.339 0.720 1.000 0.667 CB 0.807 Z: 7 5.942 1.721 -0.140 0.709 1.000 0.500 N 1.356 7 residues pruned to eliminate duplicates Z: 8 4.506 1.812 -0.008 0.501 0.857 0.571 CB 1.104 Z: 9 2.681 1.490 0.394 0.317 0.625 0.250 N 0.894 Z: 10 4.825 1.504 0.683 0.295 0.778 0.444 CB 1.028 Z: 14 13.610 1.930 0.424 0.533 0.846 0.615 CB 1.572 13 residues pruned to eliminate duplicates Z: 6 2.125 1.287 0.497 0.267 0.600 0.400 N 1.072 Z: 8 8.540 1.999 0.062 0.850 1.000 0.857 CB 1.126 8 residues pruned to eliminate duplicates Z: 14 9.003 1.750 0.028 0.567 1.000 0.615 CB 1.301 14 residues pruned to eliminate duplicates Z: 8 4.140 1.758 -0.163 0.525 0.714 0.429 CB 1.451 Z: 6 6.456 1.883 0.442 0.800 0.800 0.600 CB 1.022 Z: 6 2.523 1.832 0.233 0.422 0.600 0.600 CB 0.903 Z: 10 3.334 1.667 0.024 0.342 0.667 0.333 N 1.160 6 residues pruned to eliminate duplicates Z: 8 4.239 1.603 0.659 0.560 0.714 0.286 CB 0.795 Z: 8 6.605 1.894 0.078 0.671 0.857 0.857 CB 1.219 Z: 16 6.766 1.891 0.499 0.215 0.733 0.400 CB 1.175 11 residues pruned to eliminate duplicates Z: 6 8.424 1.734 0.370 0.647 1.000 0.600 CB 1.382 Z: 9 5.981 1.831 0.241 0.455 0.875 0.625 CB 1.114 8 residues pruned to eliminate duplicates Z: 7 6.509 1.926 0.482 0.732 0.667 0.667 CB 1.133 6 residues pruned to eliminate duplicates Z: 11 13.639 2.102 0.081 0.721 1.000 0.800 CB 1.554 11 residues pruned to eliminate duplicates Z: 9 7.347 1.787 0.428 0.830 0.750 0.625 CB 1.020 7 residues pruned to eliminate duplicates Z: 21 13.368 1.856 0.516 0.809 0.750 0.450 CB 1.082 30 residues pruned to eliminate duplicates Z: 16 10.244 1.897 0.544 0.803 0.933 0.733 CB 0.743 16 residues pruned to eliminate duplicates Z: 7 4.466 1.433 0.299 0.434 0.833 0.500 O 1.259 Z: 7 5.938 2.008 0.210 0.387 0.833 0.500 CB 1.349 7 residues pruned to eliminate duplicates Z: 11 3.759 1.644 0.428 0.203 0.900 0.500 CB 0.800 Z: 7 3.680 1.686 1.047 0.245 0.667 0.500 CB 0.877 6 1.282 1.783 0.325 0.459 0.600 0.600 CB 0.422 ? Z: 19 8.909 1.768 0.179 0.441 0.722 0.500 CB 1.482 19 residues pruned to eliminate duplicates Z: 6 2.795 1.851 -0.266 0.294 1.000 0.800 CB 1.158 Z: 10 5.254 1.919 0.078 0.419 0.889 0.556 CB 1.036 10 residues pruned to eliminate duplicates 6 1.919 1.553 0.347 0.290 0.400 0.400 N 1.299 ? Z: 17 17.929 1.889 0.956 0.874 0.875 0.750 CB 1.009 19 residues pruned to eliminate duplicates Z: 18 10.225 1.822 0.352 0.447 0.765 0.588 N 1.390 16 residues pruned to eliminate duplicates Z: 17 11.188 1.931 0.596 0.781 0.875 0.562 CB 0.810 17 residues pruned to eliminate duplicates Z: 9 3.646 1.444 0.368 0.305 1.000 0.750 CB 0.810 8 residues pruned to eliminate duplicates Z: 9 4.775 1.697 0.078 0.410 0.750 0.500 O 1.352 Z: 10 6.407 1.772 0.313 0.467 0.889 0.667 CB 1.068 9 residues pruned to eliminate duplicates Z: 6 5.864 1.852 0.019 0.497 1.000 0.400 CB 1.395 Z: 10 4.615 1.867 0.577 0.322 0.556 0.333 N 1.144 Z: 23 13.396 1.852 0.513 0.393 0.864 0.364 CB 1.322 23 residues pruned to eliminate duplicates Z: 6 3.280 1.513 0.332 0.281 0.800 0.600 CB 1.164 Z: 22 23.445 1.943 0.682 0.885 1.000 0.810 CB 1.130 22 residues pruned to eliminate duplicates Z: 8 4.868 1.576 0.460 0.285 0.857 0.286 O 1.188 Z: 12 5.422 1.977 0.230 0.352 0.727 0.273 CB 1.085 Z: 12 14.143 2.048 0.201 0.631 0.909 0.727 CB 1.686 13 residues pruned to eliminate duplicates Z: 6 3.256 1.344 0.620 0.401 0.800 0.600 O 0.928 Z: 6 3.352 1.381 0.514 0.372 0.800 0.400 N 1.028 Z: 12 3.981 1.890 0.226 0.299 0.727 0.545 CB 0.891 Z: 8 2.724 1.818 -0.116 0.317 1.000 0.429 CB 0.784 8 residues pruned to eliminate duplicates Z: 6 3.197 1.647 0.328 0.326 0.600 0.400 N 1.319 7 1.493 1.725 -0.145 0.376 0.833 0.500 CB 0.566 ? Z: 7 8.948 1.620 0.461 0.707 1.000 0.500 N 1.279 Z: 6 6.565 1.713 0.133 0.801 1.000 0.800 CB 1.162 Z: 17 11.368 1.827 0.549 0.447 0.812 0.562 CB 1.304 17 residues pruned to eliminate duplicates Z: 13 4.952 1.763 0.534 0.527 0.750 0.500 CB 0.687 13 residues pruned to eliminate duplicates Z: 6 3.005 1.866 -0.123 0.485 0.800 0.600 CB 1.042 Z: 7 4.633 1.423 0.511 0.831 0.833 0.667 N 0.793 Z: 8 7.251 1.979 0.120 0.641 0.857 0.571 CB 1.264 12 residues pruned to eliminate duplicates 6 1.783 1.835 -0.136 0.233 0.800 0.200 CB 0.857 ? Z: 7 5.034 1.476 0.636 0.837 1.000 0.833 CB 0.636 Z: 7 8.563 1.939 -0.031 0.756 1.000 0.500 N 1.482 7 residues pruned to eliminate duplicates Z: 8 4.100 1.501 0.455 0.338 0.857 0.714 CB 0.987 8 residues pruned to eliminate duplicates Z: 16 4.233 1.545 0.425 0.290 0.733 0.533 CB 0.857 13 residues pruned to eliminate duplicates Z: 11 7.410 1.971 0.279 0.341 0.900 0.300 CB 1.229 12 residues pruned to eliminate duplicates Z: 6 4.522 1.455 0.380 0.746 0.800 0.400 N 1.011 Z: 6 2.204 1.484 0.573 0.516 0.600 0.400 CB 0.693 6 residues pruned to eliminate duplicates Z: 6 2.067 1.799 0.128 0.283 0.600 0.600 CB 0.970 Z: 7 3.977 1.685 0.210 0.373 0.667 0.500 N 1.368 Z: 10 3.414 1.696 0.519 0.287 0.444 0.333 CB 1.263 Z: 7 2.501 1.545 0.113 0.402 0.667 0.333 O 0.988 Z: 6 3.908 1.368 0.370 0.569 0.800 0.600 N 1.091 Z: 19 9.725 1.805 0.674 0.576 0.833 0.611 CB 0.846 24 residues pruned to eliminate duplicates Z: 8 4.500 1.760 0.511 0.389 0.857 0.714 CB 0.840 Z: 6 7.569 1.888 0.268 0.646 1.000 0.600 CB 1.234 6 residues pruned to eliminate duplicates Z: 6 5.607 1.586 0.532 0.648 0.800 0.600 CB 1.123 6 1.632 1.862 0.879 0.397 0.600 0.400 CB 0.387 ? Z: 6 4.960 1.056 0.769 0.812 1.000 0.600 C 0.905 6 1.464 1.128 0.728 0.291 0.600 0.400 N 0.708 ? Z: 7 2.599 1.575 0.256 0.410 0.833 0.500 CB 0.707 4 residues pruned to eliminate duplicates Z: 8 8.471 1.604 0.390 0.815 1.000 0.571 CB 1.092 Z: 13 7.657 1.824 0.498 0.517 0.833 0.667 CB 0.955 5 residues pruned to eliminate duplicates Z: 11 5.625 1.689 0.644 0.367 0.800 0.300 CB 0.924 Z: 6 3.086 1.779 0.133 0.283 0.800 0.400 CB 1.093 5 residues pruned to eliminate duplicates Z: 6 3.207 1.499 0.772 0.358 0.600 0.400 O 1.049 Z: 6 5.460 1.440 0.767 0.591 1.000 0.400 O 0.879 Z: 6 2.568 1.461 0.107 0.398 0.800 0.400 CB 0.989 Z: 6 3.027 1.320 0.411 0.416 0.800 0.400 CB 0.991 Z: 11 3.894 1.810 0.229 0.180 0.800 0.400 CB 1.017 Z: 6 3.661 1.411 0.795 0.509 0.800 0.600 CB 0.801 7 1.446 1.457 0.414 0.244 0.667 0.500 CB 0.578 ? Z: 7 2.821 1.712 0.188 0.246 0.500 0.500 N 1.519 Z: 6 2.472 1.482 0.132 0.397 0.600 0.400 O 1.225 Z: 15 6.266 1.748 0.444 0.350 0.643 0.357 CB 1.215 25 residues pruned to eliminate duplicates Z: 7 5.438 1.596 0.335 0.549 0.833 0.833 CB 1.191 7 residues pruned to eliminate duplicates 6 1.763 1.181 -0.018 0.295 0.800 0.400 C 1.069 ? Z: 9 5.414 2.071 0.062 0.404 0.625 0.500 CB 1.541 Z: 6 4.957 1.725 0.209 0.758 0.800 0.600 CB 1.056 Z: 8 3.983 1.459 0.072 0.610 0.857 0.286 CB 1.011 6 residues pruned to eliminate duplicates Z: 6 2.520 1.203 0.057 0.667 1.000 0.600 CB 0.760 Z: 7 5.678 1.714 -0.030 0.592 1.000 0.333 CB 1.277 Z: 6 3.228 1.854 0.221 0.618 0.800 0.600 CB 0.713 Z: 15 6.260 1.812 0.258 0.342 0.857 0.429 CB 1.017 15 residues pruned to eliminate duplicates Z: 27 11.802 1.894 0.633 0.403 0.846 0.385 CB 0.979 27 residues pruned to eliminate duplicates Z: 8 4.978 1.650 0.420 0.609 0.714 0.429 CB 1.014 Z: 12 5.855 1.837 0.250 0.321 0.818 0.636 CB 1.145 11 residues pruned to eliminate duplicates Z: 11 8.433 1.935 -0.058 0.598 1.000 0.800 CB 1.332 8 residues pruned to eliminate duplicates Z: 7 4.125 1.735 0.070 0.369 0.833 0.500 CB 1.253 Z: 6 3.139 1.748 0.146 0.518 0.600 0.400 N 1.147 6 residues pruned to eliminate duplicates 7 1.810 1.474 0.534 0.227 0.500 0.333 CA 0.899 ? Z: 7 2.593 1.244 0.159 0.588 0.833 0.500 N 0.810 Z: 7 6.889 1.658 0.318 0.555 1.000 0.833 CB 1.220 Z: 14 9.653 1.877 0.391 0.780 0.846 0.692 CB 0.947 12 residues pruned to eliminate duplicates Z: 9 4.173 1.684 0.247 0.357 0.625 0.625 CB 1.312 Z: 7 3.945 1.462 0.681 0.262 1.000 0.500 C 0.859 Z: 8 4.062 1.293 0.498 0.646 0.714 0.286 CB 0.968 Z: 8 11.144 1.929 0.439 0.832 0.857 0.857 CB 1.329 8 residues pruned to eliminate duplicates Z: 14 2.796 1.596 0.416 0.218 0.692 0.308 CB 0.691 14 residues pruned to eliminate duplicates Z: 15 3.561 1.594 0.327 0.174 0.714 0.286 CB 0.935 19 residues pruned to eliminate duplicates 6 1.692 1.380 0.737 0.340 0.600 0.400 CB 0.626 ? 6 1.741 1.326 0.051 0.374 0.800 0.600 CB 0.799 ? Z: 9 6.306 1.762 0.089 0.604 0.875 0.375 O 1.203 10 1.579 1.264 -0.046 0.245 0.667 0.333 N 0.879 ? Using tripeptides from previous cycle as seeds Z: 6 7.578 1.641 0.601 0.381 1.000 0.600 CB 1.464 Z: 6 4.523 1.646 0.943 0.272 0.600 0.200 N 1.365 Z: 6 7.715 2.081 0.448 0.443 0.800 0.400 CB 1.518 10 residues pruned to eliminate duplicates Z: 6 4.251 1.389 0.720 0.364 0.800 0.600 O 1.151 6 residues pruned to eliminate duplicates Z: 7 6.265 1.648 0.253 0.429 1.000 0.667 N 1.334 5 residues pruned to eliminate duplicates Z: 6 3.789 1.285 0.642 0.372 1.000 0.400 N 0.921 Z: 14 5.951 1.724 0.277 0.280 0.846 0.385 N 1.136 33 residues pruned to eliminate duplicates Z: 8 4.107 1.440 0.821 0.455 0.857 0.571 N 0.723 8 residues pruned to eliminate duplicates Z: 15 10.341 1.988 0.440 0.343 0.857 0.357 CB 1.336 16 residues pruned to eliminate duplicates 6 1.746 1.387 1.211 0.223 0.600 0.000 N 0.586 ? Z: 7 6.249 1.874 0.458 0.303 1.000 0.667 CB 1.163 7 residues pruned to eliminate duplicates Z: 23 9.556 1.967 0.259 0.356 0.864 0.409 CB 1.113 23 residues pruned to eliminate duplicates Z: 6 4.782 1.551 0.788 0.290 0.800 0.200 N 1.221 6 residues pruned to eliminate duplicates Z: 31 12.274 1.936 0.563 0.477 0.867 0.467 CB 0.875 41 residues pruned to eliminate duplicates Z: 17 19.718 1.939 0.327 0.819 0.938 0.625 CB 1.550 18 residues pruned to eliminate duplicates Z: 9 2.310 1.574 0.365 0.429 0.625 0.250 O 0.654 8 residues pruned to eliminate duplicates Z: 6 3.044 1.642 0.156 0.794 0.600 0.400 CB 0.924 6 residues pruned to eliminate duplicates Z: 13 9.767 1.813 0.591 0.420 0.750 0.167 CB 1.415 13 residues pruned to eliminate duplicates Z: 15 13.423 1.823 0.393 0.772 0.929 0.429 CB 1.195 15 residues pruned to eliminate duplicates Z: 13 11.697 1.984 0.251 0.629 0.833 0.417 CB 1.446 13 residues pruned to eliminate duplicates Z: 7 13.741 1.855 0.775 0.835 1.000 1.000 CB 1.276 7 residues pruned to eliminate duplicates Z: 10 9.230 2.038 0.351 0.582 0.778 0.222 CB 1.328 10 residues pruned to eliminate duplicates Z: 8 6.591 2.020 0.170 0.581 0.714 0.429 N 1.365 8 residues pruned to eliminate duplicates Z: 10 6.108 2.070 0.155 0.482 0.556 0.444 CB 1.561 10 residues pruned to eliminate duplicates Z: 8 11.537 2.117 0.333 0.676 0.857 0.571 N 1.533 8 residues pruned to eliminate duplicates Z: 14 18.060 2.043 0.515 0.701 0.846 0.615 CB 1.593 14 residues pruned to eliminate duplicates Z: 14 11.863 1.944 0.347 0.541 0.769 0.462 CB 1.569 14 residues pruned to eliminate duplicates Z: 14 11.315 1.972 0.382 0.617 0.769 0.462 CB 1.340 14 residues pruned to eliminate duplicates Z: 15 13.051 1.990 0.262 0.519 0.929 0.500 N 1.467 15 residues pruned to eliminate duplicates Z: 13 7.971 1.940 0.172 0.606 0.750 0.417 CB 1.221 12 residues pruned to eliminate duplicates Z: 6 8.307 1.636 0.840 0.774 0.800 0.800 CB 1.211 6 residues pruned to eliminate duplicates Z: 8 6.888 1.578 0.422 0.770 1.000 0.571 CB 0.914 Z: 7 9.444 1.675 0.816 0.860 1.000 0.833 CB 0.932 8 residues pruned to eliminate duplicates Z: 9 9.393 1.597 0.715 0.546 0.875 0.500 CB 1.325 9 residues pruned to eliminate duplicates Z: 6 9.841 1.842 0.388 0.742 1.000 0.800 CB 1.385 6 residues pruned to eliminate duplicates Z: 11 7.720 1.662 0.503 0.661 0.800 0.600 CB 1.052 9 residues pruned to eliminate duplicates Z: 9 5.563 1.584 0.313 0.702 0.875 0.625 CB 0.899 9 residues pruned to eliminate duplicates Z: 6 3.440 1.797 0.071 0.587 0.600 0.600 CB 1.226 6 residues pruned to eliminate duplicates Z: 11 8.054 1.613 0.312 0.514 1.000 0.700 CB 1.186 6 residues pruned to eliminate duplicates Z: 8 3.914 1.639 0.340 0.335 0.714 0.143 CB 1.129 Z: 6 7.662 1.587 0.569 0.465 1.000 0.800 CB 1.425 Z: 8 5.091 1.481 0.597 0.286 1.000 0.429 N 1.035 8 residues pruned to eliminate duplicates Z: 14 14.723 2.011 0.577 0.587 0.923 0.538 CB 1.283 22 residues pruned to eliminate duplicates Z: 7 13.094 1.831 0.616 0.787 1.000 0.500 CB 1.403 Z: 8 12.773 1.782 0.581 0.769 1.000 0.429 CB 1.350 7 residues pruned to eliminate duplicates Z: 8 10.681 1.789 0.613 0.650 0.857 0.571 O 1.420 8 residues pruned to eliminate duplicates Z: 6 14.578 2.053 0.612 0.746 1.000 0.200 N 1.581 6 residues pruned to eliminate duplicates Z: 9 6.431 1.494 0.601 0.703 0.875 0.625 CB 0.903 Z: 7 8.149 1.540 0.505 0.756 1.000 0.667 CB 1.143 7 residues pruned to eliminate duplicates Z: 7 9.322 1.559 0.641 0.722 1.000 0.833 CB 1.217 23 residues pruned to eliminate duplicates Z: 6 7.928 1.604 0.599 0.811 1.000 0.600 N 1.054 6 residues pruned to eliminate duplicates Z: 6 4.163 1.675 0.634 0.342 0.800 0.600 N 1.010 6 residues pruned to eliminate duplicates Z: 7 4.372 1.747 0.449 0.323 0.833 0.000 CB 1.028 7 residues pruned to eliminate duplicates Z: 21 8.878 1.789 0.375 0.425 0.900 0.400 CB 0.969 21 residues pruned to eliminate duplicates Z: 18 10.025 1.834 0.637 0.452 0.824 0.471 CB 1.032 18 residues pruned to eliminate duplicates Z: 17 7.599 1.858 0.463 0.394 0.688 0.500 CB 1.137 17 residues pruned to eliminate duplicates Z: 17 8.966 1.940 0.504 0.373 0.812 0.312 CB 1.082 17 residues pruned to eliminate duplicates Z: 7 4.736 1.411 0.456 0.490 0.833 0.333 CB 1.141 7 residues pruned to eliminate duplicates Z: 15 8.446 1.940 0.520 0.364 0.857 0.357 CB 1.033 15 residues pruned to eliminate duplicates Z: 16 11.057 1.965 0.474 0.286 0.933 0.333 CB 1.343 16 residues pruned to eliminate duplicates Z: 6 2.369 1.537 1.132 0.140 0.600 0.400 N 0.841 6 residues pruned to eliminate duplicates Z: 21 9.652 1.829 0.522 0.370 0.750 0.350 CB 1.189 21 residues pruned to eliminate duplicates Z: 12 9.950 1.820 0.243 0.569 1.000 0.545 CB 1.240 12 residues pruned to eliminate duplicates Z: 9 5.841 1.818 0.073 0.457 1.000 0.500 CB 1.106 9 residues pruned to eliminate duplicates Z: 7 4.592 1.564 0.623 0.374 0.833 0.500 CB 1.014 Z: 10 12.903 1.759 1.029 0.788 1.000 0.444 CB 0.935 Z: 8 8.520 1.854 0.775 0.712 1.000 0.429 CB 0.808 8 residues pruned to eliminate duplicates Z: 14 8.869 1.698 0.500 0.526 0.846 0.385 CB 1.113 14 residues pruned to eliminate duplicates Z: 10 9.984 1.741 0.591 0.683 1.000 0.556 CB 1.016 10 residues pruned to eliminate duplicates Z: 9 5.434 1.635 0.664 0.664 0.875 0.375 CB 0.693 9 residues pruned to eliminate duplicates Z: 10 6.920 1.671 0.653 0.732 1.000 0.667 CB 0.678 10 residues pruned to eliminate duplicates Z: 7 7.936 1.803 0.446 0.597 1.000 0.667 CB 1.133 Z: 6 8.206 1.978 0.206 0.680 0.800 0.200 O 1.631 Z: 6 9.952 1.803 0.488 0.673 1.000 0.200 O 1.414 Z: 7 7.643 1.972 -0.026 0.620 1.000 0.333 CB 1.451 Z: 11 8.266 1.635 0.447 0.736 0.800 0.400 O 1.117 7 residues pruned to eliminate duplicates Z: 8 9.160 1.767 0.085 0.793 1.000 0.714 N 1.398 8 residues pruned to eliminate duplicates Z: 8 9.028 1.778 0.522 0.676 0.857 0.714 N 1.251 8 residues pruned to eliminate duplicates Z: 11 6.251 1.688 0.516 0.615 0.600 0.500 N 1.154 20 residues pruned to eliminate duplicates Z: 11 8.194 1.682 0.410 0.628 0.800 0.300 N 1.210 11 residues pruned to eliminate duplicates Z: 10 4.921 1.609 0.725 0.381 0.556 0.333 O 1.208 Z: 7 4.373 1.719 0.375 0.343 0.667 0.167 CA 1.344 Z: 6 11.344 1.676 0.831 0.755 1.000 0.600 CB 1.317 7 residues pruned to eliminate duplicates Z: 7 7.537 1.905 0.250 0.446 1.000 1.000 CB 1.366 13 residues pruned to eliminate duplicates Z: 11 9.185 1.879 0.185 0.530 0.900 0.600 N 1.408 11 residues pruned to eliminate duplicates Z: 13 10.264 1.861 0.387 0.530 0.833 0.667 CB 1.338 13 residues pruned to eliminate duplicates Z: 11 13.767 1.957 0.510 0.631 0.800 0.700 CB 1.628 11 residues pruned to eliminate duplicates Z: 13 11.226 1.896 0.313 0.521 0.833 0.500 N 1.530 13 residues pruned to eliminate duplicates Z: 10 10.623 1.896 0.278 0.515 1.000 0.556 N 1.440 10 residues pruned to eliminate duplicates Z: 12 12.902 1.946 0.368 0.530 0.909 0.727 N 1.560 14 residues pruned to eliminate duplicates Z: 6 3.135 1.688 0.443 0.163 1.000 0.200 N 0.868 6 residues pruned to eliminate duplicates Z: 16 9.392 1.874 0.459 0.306 0.800 0.267 CB 1.376 16 residues pruned to eliminate duplicates Z: 17 8.794 1.818 0.197 0.460 0.812 0.500 CB 1.294 16 residues pruned to eliminate duplicates Z: 12 8.188 1.806 0.277 0.622 0.727 0.455 CB 1.312 21 residues pruned to eliminate duplicates Z: 9 10.892 1.887 0.295 0.865 0.875 0.750 CB 1.320 14 residues pruned to eliminate duplicates Z: 10 9.438 1.728 0.260 0.850 0.889 0.889 CB 1.204 10 residues pruned to eliminate duplicates Z: 13 8.049 1.932 0.382 0.400 0.667 0.417 CB 1.449 13 residues pruned to eliminate duplicates Z: 18 11.261 1.917 0.465 0.383 0.882 0.412 CB 1.247 18 residues pruned to eliminate duplicates Z: 10 10.326 1.929 0.288 0.764 0.889 0.667 CB 1.232 10 residues pruned to eliminate duplicates Z: 9 9.911 1.810 0.530 0.669 0.875 0.500 CB 1.237 9 residues pruned to eliminate duplicates Z: 9 9.527 1.878 0.393 0.728 0.875 0.750 CB 1.198 9 residues pruned to eliminate duplicates Z: 10 8.820 1.813 0.405 0.641 0.889 0.556 CB 1.138 10 residues pruned to eliminate duplicates Z: 7 4.816 1.980 0.784 0.254 0.667 0.333 CB 1.108 7 residues pruned to eliminate duplicates Z: 6 4.664 1.631 0.094 0.436 1.000 0.400 N 1.249 5 residues pruned to eliminate duplicates Z: 7 4.160 1.653 0.027 0.504 0.833 0.667 CB 1.195 7 residues pruned to eliminate duplicates Z: 15 9.626 1.762 0.177 0.481 0.929 0.571 CB 1.361 15 residues pruned to eliminate duplicates Z: 14 11.984 1.759 0.234 0.668 0.923 0.615 CB 1.419 14 residues pruned to eliminate duplicates Z: 7 7.691 1.846 -0.018 0.674 1.000 0.667 CB 1.476 7 residues pruned to eliminate duplicates Z: 9 5.076 1.733 0.028 0.465 0.750 0.500 CB 1.391 9 residues pruned to eliminate duplicates Z: 8 9.867 1.963 0.568 0.589 0.714 0.429 CB 1.557 8 residues pruned to eliminate duplicates Z: 15 7.164 1.773 0.136 0.388 0.929 0.429 CB 1.153 15 residues pruned to eliminate duplicates Z: 10 9.557 1.832 0.622 0.404 0.778 0.333 CB 1.525 10 residues pruned to eliminate duplicates Z: 7 9.004 2.122 0.567 0.588 0.667 0.500 CB 1.524 7 residues pruned to eliminate duplicates Z: 9 9.822 1.870 0.731 0.558 0.875 0.125 N 1.158 9 residues pruned to eliminate duplicates Z: 12 12.581 1.856 0.365 0.666 0.909 0.636 CB 1.413 10 residues pruned to eliminate duplicates Z: 8 7.597 1.711 0.425 0.679 0.857 0.286 CB 1.166 8 residues pruned to eliminate duplicates Z: 8 6.892 1.697 0.246 0.611 0.857 0.714 N 1.294 8 residues pruned to eliminate duplicates Z: 8 6.946 1.726 0.277 0.568 0.857 0.571 N 1.301 7 residues pruned to eliminate duplicates Z: 9 8.390 1.768 0.415 0.645 0.875 0.625 CB 1.184 9 residues pruned to eliminate duplicates Z: 11 7.380 1.848 0.400 0.349 0.900 0.400 CB 1.180 10 residues pruned to eliminate duplicates Z: 6 3.847 1.629 0.163 0.326 0.800 0.600 CA 1.373 7 residues pruned to eliminate duplicates Z: 6 5.135 1.568 0.651 0.315 1.000 0.200 O 1.088 7 residues pruned to eliminate duplicates Z: 7 2.346 1.391 0.682 0.241 0.667 0.500 CB 0.828 7 residues pruned to eliminate duplicates Z: 24 15.098 2.003 0.564 0.464 0.696 0.478 CB 1.499 24 residues pruned to eliminate duplicates Z: 19 7.046 1.689 0.464 0.502 0.722 0.222 CB 0.928 13 residues pruned to eliminate duplicates Z: 7 6.627 1.524 0.808 0.446 0.833 0.500 N 1.246 7 residues pruned to eliminate duplicates Z: 15 11.131 1.878 0.319 0.543 0.786 0.357 CB 1.465 15 residues pruned to eliminate duplicates Z: 25 17.061 2.031 0.457 0.464 0.833 0.583 CB 1.466 25 residues pruned to eliminate duplicates Z: 18 14.289 2.196 0.130 0.492 0.882 0.529 CB 1.596 18 residues pruned to eliminate duplicates Z: 12 14.029 2.110 0.398 0.387 1.000 0.364 CB 1.617 12 residues pruned to eliminate duplicates Z: 24 18.243 2.047 0.380 0.414 0.913 0.391 CB 1.614 24 residues pruned to eliminate duplicates Z: 24 22.753 2.119 0.498 0.557 0.870 0.522 N 1.626 24 residues pruned to eliminate duplicates Z: 24 17.393 2.056 0.564 0.422 0.826 0.435 CB 1.481 24 residues pruned to eliminate duplicates Z: 24 21.209 2.115 0.361 0.577 0.957 0.522 CB 1.492 24 residues pruned to eliminate duplicates Z: 22 20.183 2.116 0.512 0.480 0.857 0.381 CB 1.638 22 residues pruned to eliminate duplicates Z: 24 14.615 2.049 0.369 0.423 0.913 0.522 CB 1.289 24 residues pruned to eliminate duplicates Z: 21 19.586 2.116 0.518 0.595 0.800 0.300 CB 1.556 21 residues pruned to eliminate duplicates Z: 28 16.304 1.955 0.435 0.494 0.852 0.593 CB 1.321 28 residues pruned to eliminate duplicates Z: 23 18.175 2.108 0.496 0.475 0.818 0.500 CB 1.541 23 residues pruned to eliminate duplicates Z: 24 19.556 2.075 0.675 0.501 0.870 0.478 CB 1.347 24 residues pruned to eliminate duplicates Z: 23 19.175 2.089 0.565 0.641 0.864 0.591 CB 1.269 30 residues pruned to eliminate duplicates Z: 17 14.104 1.974 0.682 0.803 0.688 0.625 CB 1.186 17 residues pruned to eliminate duplicates Z: 23 20.319 2.145 0.430 0.752 0.955 0.864 CB 1.182 23 residues pruned to eliminate duplicates Z: 28 22.687 2.051 0.490 0.669 0.926 0.667 CB 1.320 28 residues pruned to eliminate duplicates Z: 17 15.121 2.093 0.605 0.695 0.750 0.562 CB 1.255 17 residues pruned to eliminate duplicates Z: 24 16.654 2.051 0.517 0.552 0.826 0.565 CB 1.284 24 residues pruned to eliminate duplicates Z: 24 19.156 2.118 0.506 0.623 0.826 0.522 CB 1.350 24 residues pruned to eliminate duplicates Z: 26 18.493 2.086 0.319 0.609 0.840 0.440 CB 1.442 26 residues pruned to eliminate duplicates Z: 27 24.223 2.070 0.463 0.613 0.962 0.577 CB 1.467 38 residues pruned to eliminate duplicates Z: 8 7.393 1.831 0.242 0.691 1.000 0.571 CB 1.032 Z: 9 7.616 1.731 0.705 0.764 1.000 0.875 CB 0.722 8 residues pruned to eliminate duplicates Z: 9 5.821 1.724 0.639 0.744 0.875 0.625 CB 0.669 9 residues pruned to eliminate duplicates Z: 6 2.487 1.732 0.158 0.517 1.000 0.400 CB 0.545 6 residues pruned to eliminate duplicates Z: 10 3.793 1.605 0.294 0.738 0.778 0.778 CB 0.632 9 residues pruned to eliminate duplicates Z: 6 3.137 1.519 0.578 0.541 0.800 0.600 CB 0.703 6 residues pruned to eliminate duplicates 247 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 9 D: 17 E: 19 F: 9 G: 11 H: 13 I: 8 J: 7 K: 22 L: 10 M: 11 N: 6 O: 25 P: 23 Q: 6 R: 27 S: 10 CC for partial structure against native data = 12.66 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.497, Connect. = 0.684 for dens.mod. cycle 1 = 0.300, Contrast = 0.561, Connect. = 0.701 for dens.mod. cycle 2 = 0.300, Contrast = 0.585, Connect. = 0.728 for dens.mod. cycle 3 = 0.300, Contrast = 0.575, Connect. = 0.735 for dens.mod. cycle 4 = 0.300, Contrast = 0.570, Connect. = 0.742 for dens.mod. cycle 5 = 0.300, Contrast = 0.567, Connect. = 0.746 for dens.mod. cycle 6 = 0.300, Contrast = 0.565, Connect. = 0.749 for dens.mod. cycle 7 = 0.300, Contrast = 0.564, Connect. = 0.752 for dens.mod. cycle 8 = 0.300, Contrast = 0.562, Connect. = 0.754 for dens.mod. cycle 9 = 0.300, Contrast = 0.561, Connect. = 0.755 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3160 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 670 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 17.535 2.039 0.492 0.856 0.857 0.762 CB 1.082 B: 14 23.485 2.245 0.599 0.812 1.000 0.692 CB 1.383 22 residues pruned to eliminate duplicates C: 14 21.554 2.112 0.909 0.794 0.846 0.692 CB 1.354 14 residues pruned to eliminate duplicates D: 20 8.591 1.897 0.234 0.333 0.895 0.526 CB 1.130 14 residues pruned to eliminate duplicates E: 22 25.702 2.089 0.862 0.796 0.905 0.714 CB 1.229 14 residues pruned to eliminate duplicates F: 9 5.740 1.770 0.642 0.502 0.750 0.375 CB 0.929 G: 13 12.706 1.974 0.344 0.580 0.833 0.583 CB 1.536 H: 11 10.706 1.950 0.262 0.549 0.900 0.800 N 1.457 I: 7 4.923 1.979 0.394 0.402 0.667 0.500 CB 1.212 J: 7 7.108 1.903 0.488 0.571 0.667 0.667 O 1.435 K: 9 12.728 1.962 0.525 0.550 1.000 0.500 CB 1.432 L: 9 5.441 1.878 0.123 0.643 0.875 0.375 CB 0.911 M: 12 14.109 2.194 0.616 0.827 1.000 0.727 CB 0.905 N: 13 11.686 1.981 0.236 0.530 0.917 0.583 CB 1.460 13 residues pruned to eliminate duplicates O: 10 8.143 1.847 0.279 0.582 1.000 0.667 CB 1.061 P: 14 22.707 2.192 0.452 0.814 1.000 0.923 CB 1.507 14 residues pruned to eliminate duplicates Q: 8 10.230 1.693 0.462 0.872 0.857 0.857 CB 1.328 R: 11 24.325 2.263 0.517 0.753 1.000 0.600 CB 1.788 11 residues pruned to eliminate duplicates S: 10 12.738 2.195 0.348 0.778 0.778 0.778 CB 1.444 T: 7 5.759 1.774 0.100 0.785 0.833 0.833 CB 1.125 U: 6 2.758 1.909 0.058 0.808 1.000 0.800 CB 0.467 6 residues pruned to eliminate duplicates V: 10 8.961 2.113 0.120 0.480 0.889 0.444 CB 1.448 10 residues pruned to eliminate duplicates 6 1.867 1.893 -0.008 0.292 0.800 0.600 CB 0.702 ? W: 8 7.168 1.566 0.291 0.770 0.857 0.571 O 1.231 X: 6 3.913 1.795 0.134 0.446 0.800 0.600 CB 1.136 Y: 12 5.960 1.663 0.381 0.263 0.909 0.636 CB 1.128 6 0.898 1.748 -0.252 0.473 1.000 0.600 CB 0.316 ? Z: 11 12.934 2.111 0.319 0.828 1.000 0.900 CB 1.106 11 residues pruned to eliminate duplicates Z: 13 15.801 1.977 0.556 0.762 0.917 0.750 CB 1.281 10 residues pruned to eliminate duplicates Z: 16 12.378 1.936 0.474 0.749 0.933 0.667 CB 0.961 13 residues pruned to eliminate duplicates Z: 13 25.026 2.310 0.442 0.729 1.000 0.667 CB 1.766 13 residues pruned to eliminate duplicates Z: 8 10.496 2.063 0.321 0.658 0.857 0.857 CB 1.466 8 residues pruned to eliminate duplicates Z: 11 22.299 2.322 0.466 0.841 1.000 0.900 CB 1.545 11 residues pruned to eliminate duplicates Z: 8 5.096 1.824 0.311 0.342 0.714 0.571 CB 1.340 Z: 10 8.015 1.819 0.277 0.569 0.889 0.667 N 1.211 10 residues pruned to eliminate duplicates Z: 6 7.591 1.777 0.267 0.777 1.000 0.800 O 1.181 Z: 6 4.832 1.721 0.416 0.689 0.800 0.600 CB 0.932 Z: 14 7.184 1.780 0.572 0.370 0.692 0.308 CB 1.182 Z: 7 3.893 1.573 0.681 0.502 0.833 0.333 CB 0.719 Z: 6 3.095 1.781 0.084 0.580 0.800 0.400 CB 0.830 Z: 8 9.530 2.150 0.200 0.465 0.857 0.571 N 1.689 8 residues pruned to eliminate duplicates Z: 12 2.372 1.930 0.406 0.781 0.818 0.727 CB 0.252 Z: 6 8.627 2.058 0.072 0.731 1.000 1.000 CB 1.421 6 residues pruned to eliminate duplicates Z: 8 3.851 1.527 0.085 0.525 0.857 0.571 CB 1.000 Z: 23 18.702 2.162 0.487 0.468 0.864 0.455 CB 1.484 23 residues pruned to eliminate duplicates Z: 7 6.763 1.586 0.039 0.711 1.000 0.333 O 1.383 Z: 8 4.413 1.546 0.427 0.496 0.714 0.429 CB 1.063 Z: 13 10.890 1.897 0.422 0.469 0.917 0.417 CB 1.311 11 residues pruned to eliminate duplicates Z: 8 15.477 2.156 0.592 0.872 0.857 0.714 CB 1.449 8 residues pruned to eliminate duplicates Z: 9 6.315 1.595 0.332 0.734 0.750 0.625 CB 1.135 7 residues pruned to eliminate duplicates Z: 6 2.930 1.465 0.457 0.404 0.600 0.400 O 1.132 Z: 9 6.374 1.851 0.259 0.411 0.875 0.500 CB 1.214 Z: 7 4.952 1.816 -0.046 0.713 0.833 0.833 CB 1.154 7 residues pruned to eliminate duplicates Z: 12 12.594 1.921 0.392 0.639 0.909 0.818 CB 1.371 12 residues pruned to eliminate duplicates Z: 8 6.263 1.585 0.792 0.726 0.857 0.571 CB 0.793 Z: 9 6.325 1.768 0.066 0.546 1.000 0.875 CB 1.134 Z: 10 8.860 1.810 0.437 0.606 0.778 0.444 CB 1.320 Z: 16 9.718 2.017 -0.024 0.657 0.867 0.800 CB 1.270 14 residues pruned to eliminate duplicates 6 1.748 1.418 0.889 0.403 0.400 0.400 CB 0.807 ? Z: 6 5.578 1.404 0.394 0.723 1.000 0.600 N 1.042 Z: 7 5.806 1.989 0.426 0.409 0.667 0.500 CB 1.379 7 residues pruned to eliminate duplicates Z: 16 5.776 1.808 0.336 0.388 0.733 0.533 CB 0.948 Z: 12 7.650 1.997 0.123 0.479 0.727 0.545 CB 1.445 12 residues pruned to eliminate duplicates Z: 11 6.468 1.816 0.436 0.331 0.900 0.500 CB 1.049 10 residues pruned to eliminate duplicates Z: 6 7.420 1.869 0.343 0.304 1.000 0.400 CA 1.645 6 residues pruned to eliminate duplicates Z: 7 5.203 1.725 0.309 0.663 0.833 0.667 CB 0.971 Z: 7 12.533 2.158 0.330 0.762 0.833 0.500 CB 1.695 7 residues pruned to eliminate duplicates Z: 6 12.652 1.503 1.160 0.794 1.000 0.400 N 1.347 12 residues pruned to eliminate duplicates Z: 6 2.953 1.418 0.549 0.382 0.800 0.800 N 0.852 Z: 9 6.242 1.873 0.206 0.602 0.750 0.750 CB 1.182 9 residues pruned to eliminate duplicates Z: 6 8.821 1.770 0.921 0.521 0.800 0.600 CB 1.421 Z: 9 3.321 1.460 0.255 0.392 0.875 0.500 CB 0.821 Z: 10 5.626 1.535 0.190 0.689 0.778 0.333 CB 1.111 10 residues pruned to eliminate duplicates Z: 13 12.350 2.124 0.345 0.858 1.000 0.917 CB 0.919 13 residues pruned to eliminate duplicates Z: 12 6.639 1.967 -0.017 0.883 1.000 0.909 CB 0.748 Z: 6 3.407 1.772 -0.024 0.548 0.600 0.600 CB 1.402 6 residues pruned to eliminate duplicates Z: 12 8.798 1.641 0.426 0.752 0.818 0.455 CB 1.106 7 residues pruned to eliminate duplicates Z: 9 11.381 1.638 0.746 0.843 1.000 0.625 CB 1.048 8 residues pruned to eliminate duplicates Z: 10 3.128 1.733 0.073 0.273 0.778 0.444 CB 0.933 8 residues pruned to eliminate duplicates Z: 10 2.538 1.854 0.398 0.243 0.444 0.333 CB 0.988 Z: 8 2.841 1.760 0.180 0.194 0.714 0.429 CB 1.044 8 residues pruned to eliminate duplicates Z: 7 4.101 1.593 0.160 0.371 0.833 0.500 CB 1.248 6 1.663 1.258 -0.004 0.517 0.800 0.400 CB 0.729 ? Z: 6 6.295 1.522 1.060 0.815 1.000 0.600 CB 0.682 Z: 6 7.531 1.785 0.600 0.734 1.000 0.600 O 0.955 Z: 8 7.290 1.760 0.567 0.465 1.000 0.857 CB 1.035 8 residues pruned to eliminate duplicates Z: 7 2.354 1.667 0.135 0.278 0.833 0.167 CB 0.783 7 residues pruned to eliminate duplicates Z: 16 16.604 1.946 0.341 0.771 0.933 0.667 CB 1.386 11 residues pruned to eliminate duplicates Z: 6 8.543 1.785 0.166 0.880 1.000 1.000 CB 1.330 4 residues pruned to eliminate duplicates Z: 15 10.090 1.921 0.551 0.435 0.786 0.429 CB 1.232 15 residues pruned to eliminate duplicates Z: 12 5.664 1.703 0.167 0.475 0.818 0.545 N 1.077 Z: 6 5.009 1.642 0.557 0.628 1.000 0.600 CB 0.777 Z: 7 6.966 1.970 0.426 0.522 1.000 0.667 CB 0.990 9 residues pruned to eliminate duplicates Z: 11 7.738 1.855 0.582 0.488 0.800 0.400 CB 1.055 Z: 6 3.750 1.455 0.306 0.516 0.800 0.600 N 1.086 Z: 6 5.262 1.686 0.690 0.461 0.600 0.600 N 1.433 Z: 6 4.582 1.786 -0.082 0.843 1.000 0.800 CB 0.931 6 residues pruned to eliminate duplicates Z: 6 3.209 1.498 0.234 0.610 0.800 0.800 CB 0.874 Z: 10 6.111 1.957 0.251 0.486 0.667 0.444 CB 1.267 Z: 7 9.208 1.599 0.711 0.602 1.000 0.667 N 1.246 7 residues pruned to eliminate duplicates Z: 26 17.047 2.062 0.344 0.419 0.840 0.520 CB 1.592 26 residues pruned to eliminate duplicates Z: 10 11.690 1.844 0.439 0.758 0.889 0.667 N 1.314 10 residues pruned to eliminate duplicates Z: 7 3.264 1.640 0.000 0.352 0.833 0.667 CB 1.145 Z: 10 5.544 1.516 0.376 0.833 0.889 0.667 CB 0.748 Z: 11 6.512 1.693 0.351 0.482 1.000 0.700 CB 0.917 10 residues pruned to eliminate duplicates Z: 7 4.364 1.725 0.535 0.411 0.667 0.500 CB 1.107 Z: 9 4.650 1.642 0.529 0.401 0.750 0.375 CB 0.969 8 residues pruned to eliminate duplicates Z: 25 20.467 2.047 0.471 0.490 0.917 0.625 CB 1.528 24 residues pruned to eliminate duplicates Z: 6 3.089 1.165 0.803 0.451 0.800 0.400 CB 0.865 Z: 9 4.061 1.589 0.192 0.485 0.750 0.375 N 1.025 Z: 17 15.498 1.805 0.507 0.718 0.812 0.625 N 1.440 17 residues pruned to eliminate duplicates Z: 13 3.084 1.708 0.155 0.237 0.583 0.167 CB 1.050 13 residues pruned to eliminate duplicates Z: 11 3.391 1.503 0.251 0.233 0.700 0.300 CB 1.112 Z: 10 7.551 1.695 0.393 0.504 0.889 0.667 CB 1.195 9 residues pruned to eliminate duplicates Z: 25 24.688 2.110 0.455 0.570 0.958 0.625 CB 1.601 25 residues pruned to eliminate duplicates Z: 10 4.343 1.512 0.259 0.419 0.889 0.556 CB 0.930 Z: 20 15.722 2.045 0.501 0.798 0.895 0.421 CB 1.012 22 residues pruned to eliminate duplicates Z: 7 3.855 1.637 0.243 0.513 0.833 0.500 CB 0.916 Z: 10 5.251 1.326 0.968 0.391 0.889 0.556 CB 0.847 Z: 7 4.920 1.906 0.289 0.533 1.000 0.500 CB 0.791 7 residues pruned to eliminate duplicates Z: 17 4.706 1.573 0.273 0.246 0.750 0.500 CB 1.050 6 residues pruned to eliminate duplicates Z: 12 13.500 1.715 0.695 0.759 0.818 0.455 O 1.359 12 residues pruned to eliminate duplicates 6 1.734 1.266 0.217 0.267 1.000 0.600 N 0.656 ? 6 1.702 1.470 0.588 0.550 0.800 0.400 CB 0.388 ? Z: 8 8.317 1.748 0.373 0.598 0.857 0.571 CB 1.392 Z: 10 3.324 1.310 0.594 0.327 0.778 0.333 N 0.825 Z: 8 4.858 1.793 0.350 0.211 0.857 0.571 CB 1.245 Z: 6 3.711 1.636 0.559 0.675 0.800 0.800 CB 0.693 Z: 7 2.931 1.348 0.272 0.284 0.833 0.333 O 1.068 Z: 9 2.158 1.620 -0.060 0.517 0.750 0.375 CB 0.657 Z: 10 2.629 1.212 0.443 0.324 0.889 0.556 CB 0.684 Z: 13 10.179 1.800 0.561 0.410 0.750 0.667 CB 1.533 15 residues pruned to eliminate duplicates Z: 20 4.920 1.723 -0.161 0.466 0.789 0.474 CB 1.024 10 residues pruned to eliminate duplicates Z: 8 3.131 1.637 0.429 0.206 0.714 0.143 CB 1.004 Z: 15 7.289 1.708 0.151 0.520 0.786 0.571 CB 1.237 31 residues pruned to eliminate duplicates Z: 15 6.639 1.748 0.291 0.331 0.857 0.571 CB 1.103 Z: 14 5.225 1.717 0.659 0.327 0.769 0.308 CB 0.800 Z: 6 6.481 1.810 -0.043 0.808 1.000 0.800 CB 1.280 4 residues pruned to eliminate duplicates Z: 7 2.282 1.853 0.349 0.083 0.667 0.167 CB 0.958 Z: 6 2.005 1.421 0.179 0.443 0.800 0.600 CB 0.709 Z: 15 17.888 2.006 0.464 0.768 0.929 0.786 CB 1.382 16 residues pruned to eliminate duplicates Z: 7 4.863 1.693 0.165 0.671 0.833 0.833 CB 1.032 7 residues pruned to eliminate duplicates Z: 8 5.158 1.679 0.635 0.358 0.571 0.571 CB 1.448 8 residues pruned to eliminate duplicates Z: 7 5.898 1.666 0.532 0.803 1.000 0.833 CB 0.724 Z: 7 2.338 1.462 0.280 0.395 0.833 0.667 CB 0.684 Z: 17 20.157 1.962 0.512 0.764 0.875 0.625 CB 1.536 17 residues pruned to eliminate duplicates Z: 9 3.010 1.418 0.166 0.306 0.750 0.375 N 1.066 Z: 6 4.893 1.733 0.146 0.604 0.800 0.800 O 1.247 Z: 7 2.657 1.429 0.278 0.248 0.667 0.500 N 1.191 Z: 6 4.178 1.531 0.438 0.571 0.800 0.600 N 0.990 Z: 7 2.601 1.412 0.204 0.457 0.667 0.500 N 0.979 Z: 8 4.788 1.727 0.188 0.412 0.714 0.286 CB 1.354 Z: 9 3.826 1.592 0.176 0.557 0.875 0.500 CB 0.781 9 residues pruned to eliminate duplicates Z: 7 8.497 1.795 0.334 0.771 1.000 1.000 CB 1.140 7 residues pruned to eliminate duplicates Z: 6 2.429 1.169 0.477 0.607 0.600 0.400 N 0.947 Z: 12 2.753 1.496 0.510 0.350 0.545 0.273 CB 0.793 Z: 6 2.034 1.420 0.071 0.449 0.800 0.400 CB 0.788 Z: 9 9.248 1.900 0.225 0.569 1.000 0.500 CB 1.314 7 residues pruned to eliminate duplicates Z: 7 2.270 1.668 0.117 0.536 1.000 0.500 CB 0.480 8 1.576 1.454 0.472 0.210 0.429 0.429 N 0.915 ? 6 1.819 1.315 0.320 0.346 0.800 0.400 CB 0.692 ? Z: 7 3.275 1.461 0.799 0.244 0.833 0.500 N 0.820 Z: 8 3.501 1.582 -0.024 0.416 1.000 0.571 CB 0.936 6 residues pruned to eliminate duplicates Z: 6 2.760 1.485 0.154 0.302 0.800 0.400 N 1.123 Z: 17 22.146 1.942 0.567 0.661 1.000 0.375 CB 1.567 17 residues pruned to eliminate duplicates Z: 14 4.355 1.632 0.160 0.349 0.769 0.462 CB 0.977 10 residues pruned to eliminate duplicates 6 1.741 1.474 0.252 0.166 0.600 0.200 N 1.056 ? Z: 7 3.741 1.435 0.367 0.527 0.833 0.333 CB 0.910 Z: 11 23.294 2.125 0.788 0.770 1.000 0.900 CB 1.527 11 residues pruned to eliminate duplicates Z: 10 13.189 2.120 0.084 0.690 1.000 0.778 N 1.607 11 residues pruned to eliminate duplicates Z: 6 2.985 1.468 0.634 0.349 1.000 0.400 CB 0.656 Z: 8 3.942 1.496 0.392 0.422 1.000 0.286 CB 0.776 Z: 7 6.679 1.660 0.558 0.748 0.833 0.833 CB 1.014 6 residues pruned to eliminate duplicates Z: 7 2.821 1.739 0.025 0.325 0.667 0.500 CB 1.174 7 residues pruned to eliminate duplicates Z: 6 2.213 1.248 0.354 0.289 0.800 0.400 O 0.928 Z: 10 3.139 1.514 0.308 0.246 0.556 0.333 N 1.275 Z: 8 4.752 1.479 0.291 0.353 1.000 0.286 N 1.103 7 1.158 1.499 0.462 0.162 0.667 0.333 CB 0.489 ? Z: 9 3.860 1.522 0.164 0.350 1.000 0.625 CB 0.906 Z: 21 6.563 1.792 0.611 0.278 0.600 0.250 CB 1.088 21 residues pruned to eliminate duplicates Z: 7 3.119 1.472 0.260 0.361 0.833 0.500 CB 0.957 Z: 11 11.524 1.959 0.186 0.670 0.900 0.700 N 1.490 11 residues pruned to eliminate duplicates Z: 8 7.236 1.651 0.494 0.372 0.857 0.429 N 1.483 Z: 11 6.191 1.735 0.425 0.538 0.900 0.600 CB 0.847 11 residues pruned to eliminate duplicates Z: 7 2.521 1.637 0.136 0.484 0.833 0.333 CB 0.675 7 residues pruned to eliminate duplicates Z: 7 3.018 1.697 0.459 0.544 0.667 0.667 CB 0.715 5 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.455 1.823 0.197 0.565 0.800 0.400 CB 1.312 6 residues pruned to eliminate duplicates Z: 8 4.080 1.660 0.201 0.525 0.714 0.429 CB 1.056 7 residues pruned to eliminate duplicates 7 1.643 1.274 0.223 0.556 0.833 0.500 CB 0.489 ? 6 1.958 1.419 -0.249 0.334 1.000 0.800 CB 0.985 ? Z: 7 4.990 1.824 0.085 0.344 0.833 0.667 CB 1.464 Z: 6 3.849 1.476 0.958 0.294 0.600 0.600 N 1.250 Z: 6 3.016 1.665 0.207 0.467 0.600 0.200 N 1.157 6 residues pruned to eliminate duplicates Z: 9 4.227 1.954 0.168 0.228 0.625 0.125 CB 1.439 9 residues pruned to eliminate duplicates Z: 10 4.261 1.825 0.120 0.223 0.778 0.111 CB 1.236 10 residues pruned to eliminate duplicates Z: 12 5.397 1.755 0.382 0.222 0.636 0.364 CB 1.459 12 residues pruned to eliminate duplicates Z: 8 5.756 1.962 0.166 0.293 0.857 0.429 N 1.400 8 residues pruned to eliminate duplicates Z: 13 6.569 1.625 0.317 0.373 0.917 0.500 CB 1.108 12 residues pruned to eliminate duplicates Z: 6 5.164 1.412 0.250 0.771 1.000 0.600 N 1.030 Z: 6 3.388 1.466 0.153 0.575 0.800 0.600 CB 1.043 6 residues pruned to eliminate duplicates Z: 10 4.404 1.844 0.325 0.299 0.667 0.333 CB 1.128 11 residues pruned to eliminate duplicates Z: 8 5.778 1.671 0.655 0.343 0.714 0.571 CB 1.312 Z: 6 5.972 1.722 1.036 0.364 1.000 0.600 N 0.882 7 residues pruned to eliminate duplicates Z: 16 23.239 2.071 0.391 0.771 1.000 0.667 CB 1.638 16 residues pruned to eliminate duplicates Z: 14 17.959 2.081 0.266 0.722 1.000 0.615 CB 1.547 14 residues pruned to eliminate duplicates Z: 18 7.052 1.800 0.430 0.274 0.882 0.412 CB 0.973 18 residues pruned to eliminate duplicates Z: 9 6.927 1.813 0.324 0.621 1.000 0.625 CB 0.910 9 residues pruned to eliminate duplicates Z: 14 14.421 2.082 0.451 0.700 0.769 0.385 N 1.435 14 residues pruned to eliminate duplicates Z: 17 16.046 1.988 0.543 0.561 0.812 0.562 CB 1.517 15 residues pruned to eliminate duplicates Z: 12 21.122 2.144 0.742 0.708 0.909 0.455 CB 1.553 12 residues pruned to eliminate duplicates Z: 11 18.507 2.174 0.705 0.619 0.900 0.400 N 1.568 17 residues pruned to eliminate duplicates Z: 16 22.348 1.951 0.802 0.744 0.933 0.600 CB 1.414 12 residues pruned to eliminate duplicates Z: 11 16.331 2.171 0.240 0.754 0.900 0.400 CB 1.699 11 residues pruned to eliminate duplicates Z: 13 11.350 1.998 0.295 0.470 0.833 0.500 CB 1.565 13 residues pruned to eliminate duplicates Z: 18 14.082 2.057 0.313 0.635 0.765 0.471 CB 1.457 18 residues pruned to eliminate duplicates Z: 13 16.977 2.002 0.624 0.682 0.917 0.583 CB 1.391 13 residues pruned to eliminate duplicates Z: 22 18.212 1.822 0.436 0.579 0.952 0.571 N 1.478 21 residues pruned to eliminate duplicates Z: 14 18.165 1.898 0.569 0.766 1.000 0.692 CB 1.337 14 residues pruned to eliminate duplicates Z: 6 3.080 1.314 0.443 0.557 0.800 0.200 CA 0.859 6 residues pruned to eliminate duplicates Z: 13 12.459 1.907 0.497 0.685 0.833 0.667 CB 1.276 11 residues pruned to eliminate duplicates Z: 8 8.426 1.686 0.823 0.774 1.000 0.714 CB 0.813 13 residues pruned to eliminate duplicates Z: 8 7.688 1.638 0.135 0.760 1.000 0.857 N 1.240 7 residues pruned to eliminate duplicates Z: 8 11.097 1.697 0.590 0.786 1.000 0.857 CB 1.209 8 residues pruned to eliminate duplicates Z: 6 8.140 1.921 0.409 0.816 1.000 1.000 CB 1.022 6 residues pruned to eliminate duplicates Z: 9 4.137 1.693 0.260 0.747 0.875 0.375 CB 0.629 9 residues pruned to eliminate duplicates 6 1.041 1.356 0.398 0.460 0.600 0.200 CB 0.427 ? Z: 12 7.355 1.642 0.124 0.387 1.000 0.364 O 1.355 11 residues pruned to eliminate duplicates Z: 6 3.888 1.630 0.220 0.298 1.000 0.600 N 1.095 6 residues pruned to eliminate duplicates Z: 10 7.866 1.793 0.149 0.556 1.000 0.556 CB 1.205 10 residues pruned to eliminate duplicates Z: 9 6.260 1.909 -0.132 0.625 0.875 0.750 CB 1.357 9 residues pruned to eliminate duplicates Z: 8 7.724 1.958 0.025 0.751 1.000 0.857 CB 1.162 8 residues pruned to eliminate duplicates Z: 9 9.082 1.864 0.250 0.574 1.000 0.875 CB 1.283 9 residues pruned to eliminate duplicates Z: 11 14.876 2.040 0.165 0.725 1.000 0.800 CB 1.615 11 residues pruned to eliminate duplicates Z: 6 8.481 1.923 0.363 0.438 1.000 0.600 CB 1.542 6 residues pruned to eliminate duplicates Z: 13 12.271 1.997 0.293 0.541 0.917 0.583 CB 1.438 13 residues pruned to eliminate duplicates Z: 6 4.146 1.605 0.345 0.420 0.800 0.400 O 1.166 6 residues pruned to eliminate duplicates Z: 14 12.758 1.940 0.373 0.544 0.846 0.538 N 1.504 13 residues pruned to eliminate duplicates Z: 8 9.023 1.726 0.616 0.697 0.857 0.714 CB 1.192 6 residues pruned to eliminate duplicates Z: 7 15.806 1.821 0.928 0.846 1.000 0.333 N 1.366 8 residues pruned to eliminate duplicates Z: 8 13.990 1.678 0.800 0.754 1.000 0.571 N 1.397 8 residues pruned to eliminate duplicates Z: 7 11.531 1.786 0.959 0.782 1.000 0.500 N 1.050 7 residues pruned to eliminate duplicates Z: 7 4.714 1.800 0.479 0.464 0.667 0.167 CB 1.124 7 residues pruned to eliminate duplicates Z: 8 6.677 1.800 0.532 0.650 0.714 0.286 CB 1.114 8 residues pruned to eliminate duplicates Z: 10 6.386 1.498 0.405 0.499 0.889 0.444 CB 1.139 6 residues pruned to eliminate duplicates Z: 7 9.210 1.724 0.547 0.770 1.000 0.833 CB 1.111 6 residues pruned to eliminate duplicates Z: 7 8.191 1.671 0.379 0.781 1.000 1.000 CB 1.132 7 residues pruned to eliminate duplicates Z: 8 9.051 1.701 0.543 0.774 0.857 0.286 N 1.194 7 residues pruned to eliminate duplicates Z: 6 5.554 1.651 0.241 0.567 1.000 0.800 N 1.137 6 residues pruned to eliminate duplicates Z: 6 3.970 1.930 0.172 0.272 0.800 0.400 N 1.272 5 residues pruned to eliminate duplicates Z: 6 3.706 1.631 0.533 0.266 0.800 0.400 N 1.082 5 residues pruned to eliminate duplicates Z: 10 7.197 1.835 0.729 0.567 0.778 0.333 CB 0.911 6 residues pruned to eliminate duplicates Z: 9 10.282 1.852 0.973 0.793 1.000 0.750 CB 0.770 9 residues pruned to eliminate duplicates Z: 7 12.417 1.996 0.822 0.808 0.833 0.333 CB 1.279 7 residues pruned to eliminate duplicates Z: 7 7.586 1.984 1.076 0.638 0.667 0.500 CB 0.991 7 residues pruned to eliminate duplicates Z: 9 8.729 1.868 0.692 0.503 1.000 0.500 CB 0.973 9 residues pruned to eliminate duplicates Z: 8 6.096 1.944 0.607 0.504 0.857 0.143 CB 0.857 8 residues pruned to eliminate duplicates Z: 11 7.054 1.852 0.939 0.629 0.700 0.300 CB 0.786 11 residues pruned to eliminate duplicates Z: 15 8.586 1.795 0.736 0.463 0.786 0.286 CB 0.974 10 residues pruned to eliminate duplicates Z: 7 9.222 1.924 0.391 0.678 0.833 0.500 O 1.434 7 residues pruned to eliminate duplicates Z: 8 10.113 1.955 0.391 0.608 1.000 0.429 CB 1.269 8 residues pruned to eliminate duplicates Z: 14 9.455 1.580 0.367 0.698 0.923 0.692 N 1.098 14 residues pruned to eliminate duplicates Z: 8 12.763 1.996 0.364 0.632 1.000 0.714 N 1.565 8 residues pruned to eliminate duplicates Z: 11 16.875 1.782 0.623 0.851 1.000 0.700 N 1.366 12 residues pruned to eliminate duplicates Z: 11 14.814 1.874 0.524 0.797 0.900 0.600 N 1.405 11 residues pruned to eliminate duplicates Z: 11 12.437 1.845 0.458 0.720 0.900 0.500 N 1.331 11 residues pruned to eliminate duplicates Z: 9 3.865 1.501 0.626 0.368 0.750 0.375 CB 0.860 9 residues pruned to eliminate duplicates Z: 6 3.691 1.538 0.660 0.352 0.800 0.400 N 0.949 6 residues pruned to eliminate duplicates Z: 7 4.175 1.530 0.620 0.600 0.833 0.500 CB 0.750 7 residues pruned to eliminate duplicates Z: 12 10.171 1.894 0.339 0.372 0.909 0.636 CB 1.525 12 residues pruned to eliminate duplicates Z: 8 15.581 2.211 0.229 0.687 1.000 0.857 N 1.826 8 residues pruned to eliminate duplicates Z: 12 9.910 1.922 0.183 0.530 0.909 0.727 CB 1.403 12 residues pruned to eliminate duplicates Z: 12 10.762 1.934 0.177 0.485 0.909 0.727 CB 1.592 12 residues pruned to eliminate duplicates Z: 13 13.875 1.870 0.497 0.505 1.000 0.667 CB 1.424 13 residues pruned to eliminate duplicates Z: 11 14.669 2.035 0.416 0.560 0.900 0.700 CA 1.686 11 residues pruned to eliminate duplicates Z: 10 11.425 2.033 0.324 0.539 0.889 0.667 N 1.532 10 residues pruned to eliminate duplicates Z: 11 12.568 2.039 0.370 0.557 0.900 0.700 CB 1.495 11 residues pruned to eliminate duplicates Z: 11 10.720 1.955 0.450 0.425 1.000 0.700 CB 1.292 11 residues pruned to eliminate duplicates Z: 10 8.688 1.996 0.188 0.509 0.889 0.556 CB 1.362 10 residues pruned to eliminate duplicates Z: 10 3.048 1.854 0.327 0.170 0.556 0.000 N 1.110 10 residues pruned to eliminate duplicates Z: 17 9.069 1.633 0.622 0.415 0.812 0.375 CB 1.152 12 residues pruned to eliminate duplicates Z: 8 4.826 1.821 0.100 0.668 0.571 0.000 CB 1.364 8 residues pruned to eliminate duplicates Z: 9 2.035 1.715 0.056 0.272 0.500 0.375 CB 1.029 9 residues pruned to eliminate duplicates Z: 11 5.781 1.883 -0.063 0.534 0.700 0.600 CB 1.432 11 residues pruned to eliminate duplicates Z: 19 9.336 1.803 0.366 0.469 0.778 0.389 CB 1.186 16 residues pruned to eliminate duplicates Z: 7 5.061 1.775 -0.070 0.817 1.000 0.667 CB 0.951 7 residues pruned to eliminate duplicates Z: 10 8.170 1.608 0.838 0.538 0.889 0.444 CB 0.999 15 residues pruned to eliminate duplicates Z: 7 13.681 1.965 0.823 0.496 1.000 0.500 CB 1.566 7 residues pruned to eliminate duplicates Z: 9 8.042 1.837 0.272 0.412 1.000 0.625 CB 1.335 19 residues pruned to eliminate duplicates Z: 6 8.441 1.890 0.259 0.849 1.000 0.800 CB 1.176 6 residues pruned to eliminate duplicates Z: 6 6.107 1.786 0.145 0.761 1.000 0.600 CB 1.059 6 residues pruned to eliminate duplicates Z: 8 4.813 1.731 0.149 0.455 0.857 0.429 N 1.117 8 residues pruned to eliminate duplicates Z: 6 5.236 1.760 0.146 0.445 1.000 0.600 CB 1.228 6 residues pruned to eliminate duplicates Z: 7 4.472 1.748 -0.051 0.390 1.000 0.667 N 1.236 7 residues pruned to eliminate duplicates Z: 20 11.544 1.734 0.595 0.463 0.789 0.368 CB 1.260 13 residues pruned to eliminate duplicates Z: 8 8.886 1.669 0.395 0.738 0.857 0.429 CA 1.359 8 residues pruned to eliminate duplicates Z: 15 9.927 1.905 0.102 0.458 0.929 0.643 CB 1.420 15 residues pruned to eliminate duplicates Z: 6 7.810 2.177 0.199 0.474 0.800 0.600 CB 1.718 6 residues pruned to eliminate duplicates Z: 18 9.618 1.843 0.268 0.338 0.824 0.412 CB 1.447 18 residues pruned to eliminate duplicates Z: 17 8.960 1.865 0.124 0.438 0.812 0.438 CB 1.402 17 residues pruned to eliminate duplicates Z: 12 5.663 1.867 0.154 0.381 0.636 0.273 CB 1.414 12 residues pruned to eliminate duplicates Z: 10 6.928 1.939 0.227 0.463 0.667 0.222 O 1.513 10 residues pruned to eliminate duplicates Z: 13 10.179 1.610 0.481 0.665 0.833 0.667 N 1.269 8 residues pruned to eliminate duplicates Z: 11 8.293 1.644 0.653 0.757 0.900 0.700 CB 0.853 11 residues pruned to eliminate duplicates Z: 8 3.449 1.512 0.634 0.644 0.571 0.286 CB 0.808 8 residues pruned to eliminate duplicates Z: 6 4.547 1.733 0.289 0.472 0.800 0.800 CB 1.171 5 residues pruned to eliminate duplicates Z: 14 8.655 1.721 0.367 0.563 0.769 0.385 CB 1.247 14 residues pruned to eliminate duplicates Z: 20 9.085 1.807 0.266 0.344 0.789 0.579 CB 1.367 20 residues pruned to eliminate duplicates Z: 12 6.289 1.715 0.573 0.294 0.818 0.455 N 1.082 12 residues pruned to eliminate duplicates Z: 10 8.531 1.987 0.315 0.405 0.889 0.556 CB 1.354 10 residues pruned to eliminate duplicates Z: 10 8.196 1.981 0.213 0.447 0.889 0.444 CB 1.350 10 residues pruned to eliminate duplicates Z: 8 10.365 2.102 0.353 0.554 0.857 0.857 CB 1.525 10 residues pruned to eliminate duplicates Z: 14 23.863 2.408 0.467 0.736 1.000 0.615 CB 1.517 14 residues pruned to eliminate duplicates Z: 26 19.168 2.175 0.347 0.533 0.880 0.480 CB 1.439 26 residues pruned to eliminate duplicates Z: 23 20.857 2.254 0.459 0.530 0.818 0.409 CB 1.603 23 residues pruned to eliminate duplicates Z: 24 24.658 2.260 0.436 0.589 0.913 0.565 CB 1.594 25 residues pruned to eliminate duplicates Z: 20 22.375 2.159 0.663 0.781 0.842 0.684 CB 1.325 20 residues pruned to eliminate duplicates Z: 24 24.795 2.259 0.442 0.604 0.913 0.609 CB 1.575 24 residues pruned to eliminate duplicates Z: 24 22.308 2.228 0.230 0.587 0.957 0.609 CB 1.633 24 residues pruned to eliminate duplicates Z: 21 27.248 2.307 0.549 0.599 0.950 0.500 CB 1.632 21 residues pruned to eliminate duplicates Z: 21 23.987 2.312 0.499 0.584 0.900 0.450 CB 1.586 21 residues pruned to eliminate duplicates Z: 22 20.817 2.276 0.333 0.557 0.857 0.476 CB 1.652 22 residues pruned to eliminate duplicates Z: 24 25.612 2.238 0.454 0.548 0.957 0.609 CB 1.638 25 residues pruned to eliminate duplicates Z: 15 21.371 2.164 0.438 0.679 1.000 0.500 CB 1.556 15 residues pruned to eliminate duplicates Z: 27 23.888 2.154 0.418 0.563 0.923 0.654 CB 1.563 27 residues pruned to eliminate duplicates Z: 24 21.200 2.249 0.489 0.556 0.826 0.652 CB 1.513 24 residues pruned to eliminate duplicates Z: 24 21.545 2.190 0.424 0.544 0.870 0.609 CB 1.586 24 residues pruned to eliminate duplicates Z: 25 21.787 2.222 0.393 0.527 0.875 0.542 CB 1.598 25 residues pruned to eliminate duplicates Z: 29 22.848 2.094 0.479 0.614 0.857 0.571 CB 1.460 29 residues pruned to eliminate duplicates Z: 26 25.339 2.189 0.439 0.564 0.960 0.560 CB 1.575 26 residues pruned to eliminate duplicates Z: 7 10.304 1.930 0.941 0.812 0.667 0.667 CB 1.283 7 residues pruned to eliminate duplicates Z: 23 22.373 2.235 0.460 0.642 0.864 0.636 CB 1.482 23 residues pruned to eliminate duplicates Z: 6 2.417 1.327 0.821 0.697 0.600 0.600 CB 0.623 6 residues pruned to eliminate duplicates Z: 9 6.068 1.446 0.615 0.535 0.750 0.500 CB 1.183 9 residues pruned to eliminate duplicates Z: 8 7.530 1.661 0.536 0.742 0.857 0.857 CB 1.048 8 residues pruned to eliminate duplicates Z: 9 4.972 1.544 0.514 0.726 0.750 0.500 CB 0.818 9 residues pruned to eliminate duplicates 6 1.996 1.265 0.310 0.364 1.000 0.800 CB 0.623 ? Z: 8 5.942 1.662 0.746 0.384 0.857 0.429 CB 1.021 6 residues pruned to eliminate duplicates 293 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 8 D: 6 E: 6 F: 7 G: 10 H: 14 I: 21 J: 20 K: 8 L: 11 M: 13 N: 7 O: 12 P: 9 Q: 11 R: 25 S: 7 T: 14 U: 10 V: 28 W: 10 X: 22 CC for partial structure against native data = 15.05 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.489, Connect. = 0.686 for dens.mod. cycle 1 = 0.300, Contrast = 0.549, Connect. = 0.700 for dens.mod. cycle 2 = 0.300, Contrast = 0.579, Connect. = 0.730 for dens.mod. cycle 3 = 0.300, Contrast = 0.569, Connect. = 0.736 for dens.mod. cycle 4 = 0.300, Contrast = 0.565, Connect. = 0.741 for dens.mod. cycle 5 = 0.300, Contrast = 0.562, Connect. = 0.745 for dens.mod. cycle 6 = 0.300, Contrast = 0.561, Connect. = 0.748 for dens.mod. cycle 7 = 0.300, Contrast = 0.560, Connect. = 0.751 for dens.mod. cycle 8 = 0.300, Contrast = 0.559, Connect. = 0.754 for dens.mod. cycle 9 = 0.300, Contrast = 0.558, Connect. = 0.756 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3217 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 664 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 22.736 2.134 0.524 0.809 0.842 0.789 CB 1.456 B: 7 7.823 1.982 0.124 0.504 0.833 0.500 CB 1.714 C: 7 4.489 2.023 0.161 0.445 0.500 0.500 CB 1.651 D: 16 23.796 2.141 0.483 0.859 1.000 0.867 CB 1.424 16 residues pruned to eliminate duplicates E: 13 21.185 2.198 0.497 0.726 1.000 0.667 CB 1.517 13 residues pruned to eliminate duplicates F: 18 16.791 1.815 0.574 0.767 0.882 0.471 CB 1.275 G: 12 6.203 1.925 0.123 0.387 0.818 0.455 CB 1.193 H: 14 23.453 2.254 0.440 0.879 1.000 0.923 CB 1.453 14 residues pruned to eliminate duplicates I: 8 5.376 1.690 0.380 0.433 0.714 0.571 O 1.308 J: 11 16.497 2.093 0.486 0.692 0.900 0.700 CB 1.564 K: 11 8.456 1.861 0.052 0.693 0.900 0.800 CB 1.272 L: 7 7.116 1.954 0.219 0.512 1.000 0.333 CB 1.204 M: 10 5.331 1.916 0.350 0.429 0.889 0.444 CB 0.831 10 residues pruned to eliminate duplicates N: 16 5.299 1.844 0.249 0.294 0.667 0.333 CB 1.121 12 residues pruned to eliminate duplicates O: 9 8.445 2.098 0.247 0.561 0.750 0.625 CB 1.434 P: 7 7.139 1.804 0.441 0.637 0.833 0.500 CB 1.183 Q: 8 5.932 1.784 0.413 0.438 0.714 0.286 CB 1.327 R: 6 2.747 1.384 0.278 0.462 0.800 0.600 CB 0.903 S: 21 20.628 2.084 0.653 0.741 0.850 0.700 CB 1.270 21 residues pruned to eliminate duplicates T: 13 4.841 1.638 0.530 0.622 0.750 0.417 CB 0.663 8 residues pruned to eliminate duplicates U: 14 23.168 2.263 0.432 0.824 1.000 1.000 CB 1.497 14 residues pruned to eliminate duplicates V: 12 6.831 1.818 0.160 0.445 0.818 0.273 CB 1.263 W: 6 5.154 1.773 0.346 0.785 0.800 0.600 CB 0.939 X: 10 8.624 2.118 0.187 0.539 0.778 0.444 CB 1.415 13 residues pruned to eliminate duplicates Y: 8 8.800 1.674 0.541 0.661 0.857 0.429 N 1.296 Z: 17 16.859 2.202 0.413 0.540 0.938 0.625 CB 1.388 24 residues pruned to eliminate duplicates Z: 13 13.359 1.835 0.639 0.685 0.833 0.583 CB 1.298 13 residues pruned to eliminate duplicates Z: 6 3.068 1.631 0.550 0.356 0.600 0.400 CB 1.056 Z: 10 8.173 1.844 0.219 0.585 0.889 0.667 CB 1.256 Z: 9 10.179 2.170 0.282 0.504 0.750 0.375 CB 1.718 13 residues pruned to eliminate duplicates Z: 11 4.804 1.662 0.606 0.541 0.600 0.300 CB 0.911 12 residues pruned to eliminate duplicates Z: 11 7.582 1.865 0.204 0.424 0.900 0.500 CB 1.285 10 residues pruned to eliminate duplicates Z: 11 7.948 1.866 0.407 0.369 0.900 0.400 CB 1.224 Z: 6 5.158 1.856 0.440 0.475 0.600 0.600 N 1.475 Z: 8 5.589 1.710 0.571 0.742 0.714 0.429 CB 0.887 6 residues pruned to eliminate duplicates Z: 10 8.618 1.788 0.117 0.681 1.000 0.556 CB 1.218 12 residues pruned to eliminate duplicates Z: 6 5.339 1.538 0.449 0.456 0.800 0.600 CB 1.401 Z: 16 13.016 1.810 0.549 0.458 0.933 0.600 CB 1.341 18 residues pruned to eliminate duplicates Z: 9 7.579 1.989 0.108 0.692 0.750 0.625 CB 1.361 9 residues pruned to eliminate duplicates Z: 21 17.528 1.948 0.487 0.563 0.800 0.550 CB 1.591 Z: 19 18.962 2.098 0.434 0.773 0.833 0.667 CB 1.401 19 residues pruned to eliminate duplicates Z: 17 6.010 1.695 0.176 0.285 0.750 0.375 CB 1.281 17 residues pruned to eliminate duplicates Z: 10 11.422 1.861 0.993 0.525 0.778 0.333 N 1.288 10 residues pruned to eliminate duplicates Z: 6 2.331 1.244 0.326 0.780 1.000 0.600 O 0.494 6 residues pruned to eliminate duplicates Z: 6 7.449 1.665 0.537 0.733 1.000 0.600 O 1.056 Z: 9 2.867 2.029 -0.048 0.326 0.750 0.500 CB 0.847 9 residues pruned to eliminate duplicates Z: 14 13.355 2.044 0.403 0.866 1.000 1.000 CB 0.945 8 residues pruned to eliminate duplicates Z: 7 5.084 1.594 0.318 0.371 1.000 0.833 N 1.135 Z: 10 8.236 1.991 0.278 0.534 1.000 0.667 CB 1.044 10 residues pruned to eliminate duplicates Z: 7 4.731 1.741 0.232 0.583 1.000 0.667 CB 0.831 7 residues pruned to eliminate duplicates Z: 15 13.368 2.080 0.451 0.835 0.929 0.714 CB 0.955 16 residues pruned to eliminate duplicates Z: 7 3.398 1.460 0.420 0.573 0.833 0.667 N 0.748 Z: 6 3.378 1.335 0.194 0.569 1.000 0.600 CB 0.886 Z: 6 2.381 1.394 1.195 0.438 1.000 0.400 CB 0.371 Z: 8 7.244 1.516 0.348 0.759 0.857 0.714 O 1.241 Z: 6 7.993 1.885 0.074 0.795 1.000 1.000 CB 1.364 Z: 24 9.929 1.769 0.255 0.400 0.739 0.435 N 1.402 22 residues pruned to eliminate duplicates Z: 20 21.457 2.127 0.351 0.596 1.000 0.579 CB 1.563 16 residues pruned to eliminate duplicates Z: 9 11.559 1.545 0.434 0.878 1.000 0.875 O 1.339 8 residues pruned to eliminate duplicates Z: 11 9.453 2.045 0.103 0.496 1.000 0.500 CB 1.329 11 residues pruned to eliminate duplicates Z: 9 9.962 1.500 0.680 0.830 1.000 0.750 O 1.050 Z: 13 14.620 1.907 0.720 0.730 0.833 0.667 CB 1.256 13 residues pruned to eliminate duplicates Z: 7 2.812 1.471 0.249 0.558 0.667 0.667 CB 0.886 7 residues pruned to eliminate duplicates Z: 6 7.924 1.836 0.571 0.567 1.000 0.600 CB 1.152 Z: 10 6.668 1.997 0.259 0.532 1.000 0.444 CB 0.857 Z: 6 2.343 1.556 0.510 0.296 0.600 0.600 CB 0.933 Z: 10 10.789 2.079 0.090 0.509 0.889 0.556 N 1.769 11 residues pruned to eliminate duplicates Z: 8 6.674 1.482 0.267 0.761 1.000 0.714 O 1.065 8 residues pruned to eliminate duplicates 6 1.913 1.207 0.817 0.296 0.600 0.400 N 0.817 ? Z: 8 6.213 1.747 0.646 0.414 0.714 0.429 N 1.251 Z: 13 23.945 2.195 0.814 0.797 0.917 0.667 CB 1.459 13 residues pruned to eliminate duplicates Z: 6 6.420 1.820 0.184 0.715 1.000 0.800 CB 1.096 7 residues pruned to eliminate duplicates Z: 11 8.578 1.843 0.354 0.455 0.900 0.700 CB 1.265 12 residues pruned to eliminate duplicates Z: 6 6.035 1.596 0.768 0.616 1.000 0.600 N 0.857 Z: 6 7.014 1.966 -0.024 0.779 1.000 0.600 O 1.279 6 residues pruned to eliminate duplicates Z: 13 14.745 1.801 0.849 0.661 0.833 0.417 CB 1.322 13 residues pruned to eliminate duplicates Z: 9 5.635 1.538 0.667 0.675 0.750 0.625 CB 0.882 Z: 7 3.208 1.747 0.322 0.450 0.667 0.333 CB 0.895 Z: 10 8.201 1.887 0.411 0.603 0.889 0.778 CB 1.047 8 residues pruned to eliminate duplicates Z: 8 6.518 1.657 0.247 0.801 0.857 0.857 CB 1.069 7 residues pruned to eliminate duplicates Z: 18 12.893 2.069 0.562 0.565 0.941 0.706 CB 0.966 15 residues pruned to eliminate duplicates Z: 6 9.760 2.079 0.584 0.745 0.800 0.600 CB 1.331 Z: 12 7.574 1.717 0.314 0.490 0.818 0.455 CB 1.250 11 residues pruned to eliminate duplicates Z: 7 6.376 1.782 0.666 0.804 0.833 0.667 CB 0.807 7 residues pruned to eliminate duplicates Z: 19 5.842 1.629 0.413 0.443 0.722 0.333 CB 0.879 14 residues pruned to eliminate duplicates Z: 13 3.493 1.553 0.475 0.268 0.833 0.667 CB 0.688 Z: 10 6.839 1.589 0.428 0.506 0.778 0.556 CB 1.284 Z: 6 4.965 1.814 0.191 0.513 1.000 0.600 CB 1.015 Z: 7 3.873 1.452 0.305 0.651 1.000 0.333 CB 0.725 Z: 8 7.277 1.666 0.744 0.321 0.857 0.429 CB 1.345 Z: 8 3.841 1.533 0.486 0.511 0.857 0.429 CB 0.736 Z: 7 6.148 1.780 0.254 0.693 0.833 0.667 CB 1.131 Z: 16 10.204 1.922 0.616 0.452 0.867 0.467 CB 1.029 16 residues pruned to eliminate duplicates Z: 9 4.078 1.720 0.212 0.390 0.750 0.250 CB 1.036 7 residues pruned to eliminate duplicates Z: 6 4.320 1.629 0.374 0.651 1.000 0.400 CB 0.750 6 residues pruned to eliminate duplicates Z: 9 3.903 1.748 0.264 0.263 0.750 0.500 CB 1.092 Z: 10 3.005 1.625 0.650 0.175 0.444 0.333 CB 1.245 Z: 6 2.160 1.871 -0.257 0.331 0.600 0.400 CB 1.394 6 residues pruned to eliminate duplicates Z: 21 20.266 2.076 0.705 0.536 0.850 0.400 CB 1.454 21 residues pruned to eliminate duplicates Z: 14 13.472 2.014 0.493 0.800 1.000 0.769 CB 0.955 14 residues pruned to eliminate duplicates Z: 6 3.180 1.555 0.471 0.333 0.800 0.400 CB 0.933 Z: 7 6.090 1.700 0.136 0.667 0.833 0.833 N 1.324 Z: 6 4.423 1.949 -0.215 0.505 1.000 0.800 N 1.286 6 residues pruned to eliminate duplicates Z: 8 2.920 1.607 0.195 0.460 0.714 0.429 CB 0.839 Z: 6 4.071 1.778 0.043 0.434 0.800 0.400 CB 1.314 Z: 7 6.718 1.660 0.595 0.477 0.833 0.333 N 1.273 6 residues pruned to eliminate duplicates Z: 7 3.120 1.782 -0.028 0.450 0.667 0.500 N 1.162 7 residues pruned to eliminate duplicates 7 1.305 1.454 0.326 0.227 0.500 0.500 CB 0.760 ? Z: 8 2.904 1.750 0.426 0.593 0.714 0.714 CB 0.564 Z: 10 8.629 1.812 0.132 0.641 1.000 0.333 CB 1.229 10 residues pruned to eliminate duplicates Z: 6 3.213 1.531 0.748 0.839 0.800 0.800 CB 0.501 6 residues pruned to eliminate duplicates Z: 8 8.097 1.848 0.188 0.459 1.000 0.429 CB 1.454 8 residues pruned to eliminate duplicates Z: 7 5.355 1.813 0.392 0.672 0.833 0.667 CB 0.887 Z: 7 3.176 1.778 0.298 0.545 0.833 0.500 CB 0.645 7 residues pruned to eliminate duplicates Z: 6 2.976 1.608 0.563 0.266 1.000 0.400 CB 0.691 Z: 15 8.069 1.720 0.627 0.453 0.786 0.643 CB 1.029 12 residues pruned to eliminate duplicates Z: 7 4.983 1.945 0.456 0.386 0.500 0.333 CB 1.621 Z: 10 10.864 2.010 0.533 0.478 0.889 0.444 CB 1.352 9 residues pruned to eliminate duplicates Z: 6 5.487 1.856 0.282 0.773 0.600 0.400 N 1.350 Z: 6 2.285 1.512 0.595 0.329 0.600 0.400 CB 0.852 Z: 12 14.757 1.870 0.597 0.658 0.909 0.545 O 1.415 12 residues pruned to eliminate duplicates Z: 7 3.251 1.802 0.434 0.485 0.667 0.167 CB 0.782 Z: 13 7.593 1.602 0.370 0.497 0.833 0.667 CB 1.202 Z: 8 4.146 1.635 0.417 0.357 0.857 0.714 CB 0.921 Z: 6 5.366 1.887 0.345 0.644 0.800 0.800 CB 1.033 6 1.507 1.797 -0.376 0.359 0.800 0.600 CB 0.875 ? Z: 8 3.200 1.690 0.211 0.346 0.714 0.286 CB 0.978 Z: 10 7.178 1.691 0.448 0.424 0.889 0.556 CB 1.189 7 1.828 1.361 0.498 0.238 0.667 0.500 CB 0.744 ? Z: 6 2.407 1.379 0.458 0.308 0.600 0.400 CB 1.103 Z: 7 5.949 1.752 0.125 0.593 1.000 0.333 CB 1.127 Z: 6 4.273 1.521 -0.032 0.793 1.000 0.800 N 1.003 5 residues pruned to eliminate duplicates 9 1.651 1.362 0.145 0.120 0.750 0.375 CB 0.804 ? 6 1.661 1.518 0.153 0.130 0.600 0.400 N 1.123 ? Z: 8 2.947 1.614 -0.047 0.505 0.714 0.571 CB 1.009 Z: 10 7.195 1.821 0.248 0.738 0.778 0.222 O 1.095 10 residues pruned to eliminate duplicates Z: 11 9.910 1.665 0.206 0.734 1.000 0.500 CB 1.265 9 residues pruned to eliminate duplicates Z: 7 3.657 1.648 0.047 0.218 1.000 0.500 O 1.206 7 residues pruned to eliminate duplicates Z: 7 3.961 1.763 0.230 0.320 0.667 0.333 N 1.365 6 residues pruned to eliminate duplicates Z: 10 6.495 1.593 0.210 0.430 0.889 0.444 CB 1.359 Z: 7 6.928 1.671 0.527 0.520 0.833 0.333 CB 1.304 Z: 12 7.202 1.757 0.462 0.368 0.727 0.182 O 1.339 Z: 7 5.592 1.549 0.369 0.703 1.000 0.833 N 0.895 Z: 6 3.695 1.671 0.486 0.415 0.600 0.400 CB 1.212 Z: 7 3.657 1.505 0.045 0.393 0.833 0.333 O 1.277 8 1.964 1.740 0.186 0.165 0.571 0.286 CB 0.947 ? Z: 6 6.505 1.904 0.324 0.634 0.800 0.600 CB 1.272 Z: 6 4.396 1.642 0.196 0.492 0.800 0.800 C 1.262 Z: 7 4.381 1.856 0.639 0.204 0.667 0.500 N 1.253 Z: 7 2.604 1.436 0.440 0.292 0.667 0.500 CB 0.973 Z: 25 15.839 1.871 0.524 0.560 0.917 0.417 CB 1.168 25 residues pruned to eliminate duplicates Z: 8 9.960 1.661 0.428 0.710 1.000 0.571 N 1.312 Z: 17 7.147 1.649 0.437 0.310 0.750 0.438 CB 1.242 13 residues pruned to eliminate duplicates 9 1.801 1.415 0.577 0.171 0.500 0.250 CB 0.851 ? Z: 10 3.217 1.769 0.140 0.125 0.667 0.444 CB 1.277 Z: 10 16.544 2.299 0.578 0.512 0.889 0.667 CB 1.690 10 residues pruned to eliminate duplicates Z: 8 2.155 1.202 0.268 0.311 0.857 0.857 N 0.769 Z: 7 5.287 1.762 0.341 0.684 0.667 0.500 CB 1.156 7 residues pruned to eliminate duplicates Z: 8 5.006 1.929 0.012 0.512 0.857 0.429 N 1.118 Z: 7 9.709 1.739 0.708 0.547 1.000 0.833 CB 1.275 5 residues pruned to eliminate duplicates 6 1.751 1.795 -0.215 0.207 0.800 0.200 CB 0.982 ? Z: 8 5.131 1.755 0.210 0.608 0.714 0.286 CB 1.154 Z: 11 5.694 1.638 0.529 0.322 0.800 0.500 CB 1.094 10 residues pruned to eliminate duplicates Z: 8 5.323 1.810 0.221 0.263 1.000 0.571 O 1.192 Z: 7 2.863 1.408 0.228 0.470 0.667 0.667 CB 1.045 Z: 7 3.161 1.336 -0.046 0.510 1.000 0.833 O 1.003 Z: 12 4.433 1.724 0.450 0.377 0.545 0.364 CB 1.117 7 residues pruned to eliminate duplicates Z: 6 2.465 1.424 0.394 0.221 0.800 0.400 N 0.963 Z: 13 3.993 1.466 0.232 0.338 0.750 0.333 CB 1.015 13 residues pruned to eliminate duplicates Z: 6 3.607 1.313 0.241 0.542 1.000 0.600 N 0.950 Z: 8 4.910 1.575 0.447 0.293 0.857 0.571 N 1.198 Z: 7 2.620 1.667 0.629 0.338 0.667 0.333 CB 0.705 Z: 6 3.751 1.762 0.875 0.100 0.600 0.400 N 1.411 Z: 7 2.608 1.276 0.259 0.232 1.000 0.500 CB 0.906 Z: 14 22.382 2.133 0.460 0.788 0.923 0.846 CA 1.675 14 residues pruned to eliminate duplicates Z: 6 2.137 1.203 0.541 0.410 0.800 0.400 C 0.708 Z: 6 4.977 1.178 0.896 0.588 1.000 0.600 CB 0.916 Z: 6 3.931 1.266 0.508 0.420 1.000 0.600 N 1.001 Z: 8 6.224 1.662 0.510 0.378 1.000 0.571 CB 1.067 Z: 10 6.295 1.684 0.327 0.409 0.778 0.333 CB 1.328 7 residues pruned to eliminate duplicates Z: 6 4.601 1.677 0.563 0.615 0.800 0.800 CB 0.880 4 residues pruned to eliminate duplicates 6 1.441 1.311 1.022 0.107 0.400 0.200 N 1.001 ? Z: 7 2.907 1.466 0.167 0.325 0.833 0.333 CB 1.009 6 1.286 1.377 0.217 0.100 0.600 0.400 N 0.954 ? Z: 10 5.628 1.639 0.602 0.267 0.778 0.444 CB 1.198 8 residues pruned to eliminate duplicates Z: 7 3.175 1.584 0.375 0.336 0.667 0.333 CB 1.068 Z: 6 3.063 1.616 0.328 0.553 0.600 0.400 N 1.010 Z: 6 2.581 1.357 0.332 0.329 0.800 0.600 CB 0.962 Z: 6 3.675 1.524 0.445 0.295 0.800 0.400 CB 1.173 6 1.069 1.393 0.568 0.287 0.800 0.400 CB 0.348 ? Z: 11 9.591 1.837 0.330 0.457 0.800 0.400 CB 1.622 11 residues pruned to eliminate duplicates Z: 8 4.161 1.623 0.366 0.636 0.857 0.571 CB 0.729 Using tripeptides from previous cycle as seeds Z: 6 4.795 1.664 0.030 0.672 0.800 0.000 CB 1.335 Z: 7 6.610 1.660 0.011 0.745 1.000 0.500 CB 1.292 6 residues pruned to eliminate duplicates Z: 6 7.412 1.628 0.227 0.771 1.000 0.600 N 1.306 6 residues pruned to eliminate duplicates Z: 6 5.532 2.246 0.119 0.459 0.600 0.600 CB 1.710 6 residues pruned to eliminate duplicates Z: 6 11.076 2.130 0.559 0.487 0.800 0.600 N 1.889 7 residues pruned to eliminate duplicates Z: 7 3.696 1.411 0.397 0.378 0.833 0.500 O 1.046 Z: 7 2.481 1.456 0.181 0.360 0.667 0.333 CB 1.028 Z: 6 3.376 1.361 0.126 0.818 0.800 0.800 N 0.934 Z: 7 2.588 1.138 0.197 0.786 0.833 0.333 CB 0.724 3 residues pruned to eliminate duplicates Z: 9 6.364 1.338 0.587 0.810 0.875 0.500 CB 0.924 10 residues pruned to eliminate duplicates Z: 8 3.653 1.791 0.709 0.424 0.857 0.429 CB 0.570 8 residues pruned to eliminate duplicates Z: 10 5.948 1.811 0.742 0.238 1.000 0.333 CB 0.852 10 residues pruned to eliminate duplicates Z: 9 7.847 1.925 0.643 0.391 1.000 0.500 CB 0.984 9 residues pruned to eliminate duplicates 7 1.773 1.588 0.216 0.341 0.833 0.333 CB 0.535 ? Z: 9 4.697 1.717 0.304 0.565 0.875 0.375 CB 0.796 9 residues pruned to eliminate duplicates Z: 9 2.748 1.567 0.253 0.229 0.625 0.375 N 1.086 Z: 6 6.014 1.664 0.687 0.333 1.000 0.600 CB 1.151 7 residues pruned to eliminate duplicates Z: 10 8.694 1.893 0.397 0.593 0.778 0.556 N 1.290 11 residues pruned to eliminate duplicates Z: 17 15.105 1.886 0.554 0.671 0.750 0.375 N 1.468 17 residues pruned to eliminate duplicates Z: 9 3.930 1.939 0.488 0.239 0.500 0.250 N 1.304 9 residues pruned to eliminate duplicates Z: 12 10.698 1.996 0.509 0.472 0.818 0.273 CB 1.347 12 residues pruned to eliminate duplicates Z: 16 13.724 1.889 0.488 0.579 0.933 0.333 CB 1.252 16 residues pruned to eliminate duplicates Z: 8 9.500 2.062 0.554 0.669 0.857 0.429 CB 1.118 8 residues pruned to eliminate duplicates Z: 11 9.171 2.059 0.579 0.492 0.700 0.400 CB 1.285 11 residues pruned to eliminate duplicates Z: 13 17.869 2.061 0.651 0.647 0.917 0.333 CB 1.442 13 residues pruned to eliminate duplicates Z: 10 9.238 2.064 0.578 0.313 0.778 0.333 CB 1.496 10 residues pruned to eliminate duplicates Z: 7 6.494 2.267 0.082 0.493 0.833 0.167 CB 1.305 7 residues pruned to eliminate duplicates Z: 9 10.607 2.112 0.342 0.639 0.875 0.375 CB 1.327 9 residues pruned to eliminate duplicates Z: 9 7.509 2.083 0.322 0.588 0.625 0.500 CB 1.418 9 residues pruned to eliminate duplicates Z: 15 10.956 1.882 0.551 0.432 0.857 0.429 CB 1.256 15 residues pruned to eliminate duplicates Z: 11 9.653 2.060 0.563 0.496 0.700 0.500 CB 1.359 11 residues pruned to eliminate duplicates Z: 15 10.012 1.680 0.459 0.655 0.857 0.429 CB 1.103 15 residues pruned to eliminate duplicates Z: 13 3.716 1.520 0.595 0.242 0.667 0.083 CB 0.894 13 residues pruned to eliminate duplicates Z: 8 8.034 1.869 0.769 0.491 0.714 0.286 CB 1.297 8 residues pruned to eliminate duplicates Z: 7 6.001 1.945 0.416 0.508 0.833 0.333 CB 1.060 6 residues pruned to eliminate duplicates Z: 9 5.083 1.595 0.034 0.843 1.000 0.875 CB 0.811 9 residues pruned to eliminate duplicates Z: 7 9.414 1.829 0.659 0.788 1.000 0.833 CB 0.983 8 residues pruned to eliminate duplicates Z: 6 5.445 1.511 0.041 0.798 1.000 0.800 N 1.192 5 residues pruned to eliminate duplicates Z: 6 4.662 1.927 0.198 0.408 1.000 0.600 CB 0.994 6 residues pruned to eliminate duplicates Z: 11 7.466 1.850 0.131 0.455 1.000 0.600 CB 1.182 10 residues pruned to eliminate duplicates Z: 6 3.936 1.714 0.323 0.273 0.800 0.400 CB 1.255 6 residues pruned to eliminate duplicates Z: 12 13.378 1.997 0.376 0.567 0.909 0.636 CB 1.513 11 residues pruned to eliminate duplicates Z: 7 5.152 1.507 0.807 0.323 0.833 0.500 CB 1.126 Z: 12 11.635 2.040 0.410 0.465 0.909 0.364 CB 1.390 18 residues pruned to eliminate duplicates Z: 8 14.167 1.756 0.680 0.705 1.000 0.429 N 1.506 10 residues pruned to eliminate duplicates Z: 8 9.141 1.697 0.739 0.612 0.857 0.429 O 1.228 8 residues pruned to eliminate duplicates Z: 8 11.539 1.759 0.757 0.613 0.857 0.571 N 1.479 8 residues pruned to eliminate duplicates Z: 7 9.939 1.728 0.686 0.741 1.000 0.667 N 1.122 7 residues pruned to eliminate duplicates Z: 6 9.920 2.078 0.711 0.692 0.800 0.400 N 1.309 6 residues pruned to eliminate duplicates Z: 6 2.893 1.537 0.386 0.267 1.000 0.400 CB 0.792 Z: 7 5.156 1.402 0.511 0.619 1.000 0.667 O 0.888 4 residues pruned to eliminate duplicates Z: 7 6.028 1.628 0.568 0.582 0.833 0.500 N 1.069 5 residues pruned to eliminate duplicates Z: 6 8.177 1.473 0.848 0.630 1.000 0.600 C 1.189 10 residues pruned to eliminate duplicates Z: 8 5.719 1.411 0.614 0.653 0.857 0.714 CB 0.960 8 residues pruned to eliminate duplicates Z: 8 6.061 1.691 0.462 0.411 0.714 0.571 O 1.424 8 residues pruned to eliminate duplicates Z: 7 6.644 1.551 0.839 0.489 0.833 0.667 O 1.153 7 residues pruned to eliminate duplicates Z: 7 5.204 1.628 0.730 0.472 0.667 0.167 O 1.165 7 residues pruned to eliminate duplicates Z: 8 4.215 1.802 0.562 0.546 0.714 0.429 CB 0.757 8 residues pruned to eliminate duplicates Z: 8 9.352 2.015 0.371 0.548 0.857 0.429 CB 1.424 18 residues pruned to eliminate duplicates Z: 11 4.625 1.717 0.585 0.518 0.800 0.400 CB 0.660 11 residues pruned to eliminate duplicates Z: 8 6.838 2.026 0.288 0.515 0.714 0.429 CB 1.366 8 residues pruned to eliminate duplicates Z: 9 7.832 1.901 0.561 0.676 0.875 0.375 CB 0.906 9 residues pruned to eliminate duplicates Z: 9 11.191 1.941 0.640 0.714 1.000 0.500 CB 1.024 8 residues pruned to eliminate duplicates Z: 8 9.112 1.877 0.594 0.795 1.000 0.571 CB 0.888 8 residues pruned to eliminate duplicates Z: 8 11.149 1.721 0.493 0.711 1.000 0.571 O 1.354 8 residues pruned to eliminate duplicates Z: 8 14.543 1.948 0.497 0.700 1.000 0.429 N 1.571 Z: 8 6.180 1.752 0.305 0.506 0.857 0.571 O 1.185 8 residues pruned to eliminate duplicates Z: 9 6.415 1.802 0.264 0.546 0.750 0.375 O 1.270 9 residues pruned to eliminate duplicates Z: 9 12.735 1.875 0.556 0.727 0.875 0.625 CB 1.437 19 residues pruned to eliminate duplicates Z: 9 11.756 1.851 0.379 0.836 0.875 0.625 O 1.393 9 residues pruned to eliminate duplicates Z: 10 12.687 1.786 0.589 0.765 0.889 0.333 N 1.326 10 residues pruned to eliminate duplicates Z: 7 3.706 1.211 1.059 0.613 0.833 0.667 N 0.654 5 residues pruned to eliminate duplicates Z: 6 3.735 1.657 0.254 0.252 0.800 0.600 CB 1.336 6 residues pruned to eliminate duplicates Z: 16 15.813 1.906 0.382 0.572 0.867 0.600 N 1.668 16 residues pruned to eliminate duplicates Z: 6 2.543 1.571 0.037 0.374 1.000 0.600 CA 0.799 6 residues pruned to eliminate duplicates Z: 18 9.820 1.759 0.399 0.402 0.824 0.412 CB 1.304 18 residues pruned to eliminate duplicates Z: 16 8.775 1.841 0.308 0.454 0.733 0.400 CB 1.346 16 residues pruned to eliminate duplicates Z: 20 10.569 1.882 0.298 0.532 0.842 0.579 CB 1.143 20 residues pruned to eliminate duplicates Z: 16 9.720 1.951 0.457 0.417 0.667 0.467 CB 1.444 16 residues pruned to eliminate duplicates Z: 11 6.694 1.862 0.196 0.506 0.800 0.400 CB 1.181 11 residues pruned to eliminate duplicates Z: 17 5.104 1.722 0.255 0.177 0.688 0.438 CB 1.269 17 residues pruned to eliminate duplicates 6 1.956 1.775 0.054 0.362 0.400 0.200 O 1.357 ? Z: 7 2.825 1.831 0.137 0.261 0.500 0.333 CB 1.456 7 residues pruned to eliminate duplicates Z: 11 9.187 1.906 0.171 0.499 0.800 0.300 CB 1.629 11 residues pruned to eliminate duplicates Z: 25 12.028 1.771 0.408 0.386 0.833 0.417 CB 1.333 25 residues pruned to eliminate duplicates Z: 11 7.965 1.853 0.336 0.503 0.700 0.400 O 1.449 11 residues pruned to eliminate duplicates Z: 14 7.805 1.761 0.241 0.442 0.846 0.462 CB 1.243 14 residues pruned to eliminate duplicates Z: 6 3.170 1.537 0.569 0.230 1.000 0.400 CB 0.805 Z: 6 10.105 2.040 0.279 0.833 1.000 0.800 CB 1.300 Z: 7 6.783 1.866 0.419 0.754 0.833 0.667 CB 1.000 7 residues pruned to eliminate duplicates Z: 6 7.694 2.046 0.019 0.849 1.000 0.600 CB 1.224 6 residues pruned to eliminate duplicates Z: 7 4.375 1.922 -0.032 0.576 0.667 0.667 CB 1.339 7 residues pruned to eliminate duplicates Z: 7 4.992 1.969 0.086 0.635 0.667 0.667 CB 1.261 7 residues pruned to eliminate duplicates Z: 6 10.057 1.818 0.379 0.730 1.000 0.800 CA 1.459 Z: 7 7.321 1.682 0.682 0.661 0.833 0.833 CB 1.092 7 residues pruned to eliminate duplicates Z: 7 4.312 1.699 0.437 0.389 0.667 0.500 CA 1.217 7 residues pruned to eliminate duplicates Z: 11 4.607 1.710 0.306 0.357 0.600 0.300 CB 1.268 6 residues pruned to eliminate duplicates Z: 6 6.533 1.745 0.428 0.636 0.800 0.400 CB 1.290 6 residues pruned to eliminate duplicates Z: 10 5.306 1.729 0.285 0.438 0.778 0.111 CB 1.091 Z: 7 7.992 1.633 0.237 0.814 1.000 0.667 N 1.230 7 residues pruned to eliminate duplicates Z: 13 7.269 1.661 0.341 0.541 0.833 0.500 CB 1.086 10 residues pruned to eliminate duplicates Z: 11 7.741 1.561 0.614 0.750 0.800 0.600 CB 0.971 11 residues pruned to eliminate duplicates Z: 8 5.625 1.416 0.496 0.593 0.857 0.714 N 1.072 8 residues pruned to eliminate duplicates Z: 11 9.651 1.898 0.524 0.478 0.900 0.600 CB 1.199 11 residues pruned to eliminate duplicates Z: 10 8.003 1.972 0.192 0.527 0.889 0.778 CB 1.242 10 residues pruned to eliminate duplicates Z: 9 6.671 1.494 0.530 0.390 1.000 0.500 N 1.160 Z: 15 21.283 2.358 0.323 0.750 1.000 0.786 CB 1.459 15 residues pruned to eliminate duplicates Z: 17 16.146 2.217 0.233 0.660 0.875 0.500 CB 1.454 17 residues pruned to eliminate duplicates Z: 23 17.021 2.092 0.348 0.468 0.864 0.500 CB 1.541 23 residues pruned to eliminate duplicates Z: 22 22.101 2.153 0.456 0.574 0.952 0.429 CB 1.504 22 residues pruned to eliminate duplicates Z: 19 25.236 2.256 0.595 0.638 0.889 0.611 CB 1.635 25 residues pruned to eliminate duplicates Z: 16 22.793 2.155 0.569 0.864 0.933 0.800 CB 1.368 16 residues pruned to eliminate duplicates Z: 24 21.876 2.069 0.641 0.637 0.870 0.522 CB 1.359 24 residues pruned to eliminate duplicates Z: 23 17.028 2.087 0.500 0.456 0.818 0.455 CB 1.483 23 residues pruned to eliminate duplicates Z: 18 22.645 2.226 0.606 0.608 0.941 0.529 CB 1.474 18 residues pruned to eliminate duplicates Z: 17 17.959 2.177 0.541 0.577 0.875 0.500 CB 1.420 17 residues pruned to eliminate duplicates Z: 17 21.192 2.277 0.491 0.680 0.875 0.750 CB 1.512 17 residues pruned to eliminate duplicates Z: 21 19.095 2.147 0.528 0.669 0.850 0.550 CB 1.310 21 residues pruned to eliminate duplicates Z: 25 24.015 2.113 0.605 0.651 0.917 0.667 CB 1.370 25 residues pruned to eliminate duplicates Z: 24 23.425 2.153 0.525 0.628 0.913 0.522 CB 1.445 24 residues pruned to eliminate duplicates Z: 27 25.649 2.097 0.619 0.652 0.923 0.615 CB 1.393 21 residues pruned to eliminate duplicates Z: 18 23.932 2.150 0.759 0.785 0.824 0.706 CB 1.451 18 residues pruned to eliminate duplicates Z: 27 19.787 2.065 0.506 0.529 0.885 0.500 CB 1.371 27 residues pruned to eliminate duplicates Z: 19 20.401 2.260 0.577 0.573 0.833 0.778 CB 1.509 19 residues pruned to eliminate duplicates Z: 22 21.957 2.196 0.542 0.628 0.857 0.571 CB 1.463 22 residues pruned to eliminate duplicates Z: 21 32.698 2.145 0.828 0.699 1.000 0.650 CB 1.555 23 residues pruned to eliminate duplicates Z: 7 6.082 1.721 1.153 0.836 1.000 0.667 CB 0.501 6 residues pruned to eliminate duplicates Z: 8 6.456 1.593 0.683 0.651 0.857 0.571 CB 0.922 Z: 9 10.824 1.698 0.846 0.709 0.875 0.750 CB 1.155 8 residues pruned to eliminate duplicates Z: 8 8.784 1.648 0.614 0.814 0.857 0.857 CB 1.108 8 residues pruned to eliminate duplicates Z: 14 8.116 1.553 0.911 0.439 0.846 0.462 CB 0.954 11 residues pruned to eliminate duplicates Z: 8 3.977 1.520 0.339 0.531 0.857 0.429 CB 0.836 10 residues pruned to eliminate duplicates Z: 6 2.011 1.456 0.339 0.640 0.400 0.400 CB 1.012 6 residues pruned to eliminate duplicates Z: 10 4.445 1.667 0.363 0.307 0.778 0.444 CB 1.039 10 residues pruned to eliminate duplicates Z: 6 2.924 1.566 0.393 0.329 0.800 0.600 CB 0.904 250 residues left after pruning, divided into chains as follows: A: 10 B: 9 C: 8 D: 8 E: 7 F: 8 G: 6 H: 6 I: 6 J: 6 K: 17 L: 13 M: 13 N: 8 O: 14 P: 9 Q: 11 R: 22 S: 6 T: 13 U: 14 V: 26 W: 10 CC for partial structure against native data = 12.49 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.493, Connect. = 0.680 for dens.mod. cycle 1 = 0.300, Contrast = 0.565, Connect. = 0.701 for dens.mod. cycle 2 = 0.300, Contrast = 0.590, Connect. = 0.729 for dens.mod. cycle 3 = 0.300, Contrast = 0.579, Connect. = 0.737 for dens.mod. cycle 4 = 0.300, Contrast = 0.573, Connect. = 0.742 for dens.mod. cycle 5 = 0.300, Contrast = 0.569, Connect. = 0.747 for dens.mod. cycle 6 = 0.300, Contrast = 0.567, Connect. = 0.750 for dens.mod. cycle 7 = 0.300, Contrast = 0.565, Connect. = 0.753 for dens.mod. cycle 8 = 0.300, Contrast = 0.563, Connect. = 0.755 for dens.mod. cycle 9 = 0.300, Contrast = 0.562, Connect. = 0.757 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3116 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 668 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 23.480 2.156 0.453 0.819 1.000 0.846 CB 1.575 B: 7 3.081 1.812 0.082 0.312 0.667 0.500 O 1.185 C: 13 24.352 2.297 0.474 0.835 1.000 0.667 CB 1.555 13 residues pruned to eliminate duplicates D: 7 7.462 1.844 0.485 0.754 1.000 0.667 CB 0.887 E: 10 6.854 1.813 0.210 0.505 0.778 0.556 N 1.334 F: 11 5.371 1.710 0.586 0.234 0.700 0.100 CB 1.220 G: 7 6.407 2.002 0.713 0.408 0.500 0.500 CB 1.682 7 residues pruned to eliminate duplicates H: 10 3.768 1.968 0.188 0.308 0.556 0.556 CB 1.196 10 residues pruned to eliminate duplicates I: 11 11.263 1.947 0.379 0.675 0.900 0.700 CB 1.254 J: 6 2.345 1.884 -0.084 0.687 1.000 0.400 CB 0.512 K: 13 25.053 2.261 0.521 0.764 0.917 0.750 CB 1.815 13 residues pruned to eliminate duplicates L: 7 5.652 2.093 0.142 0.497 0.833 0.333 CB 1.162 M: 6 5.934 1.759 0.872 0.535 0.800 0.600 CB 0.973 N: 12 24.140 2.304 0.460 0.829 0.909 0.727 CA 1.791 12 residues pruned to eliminate duplicates O: 8 6.557 2.120 0.342 0.429 0.714 0.571 CB 1.312 P: 6 8.433 1.988 -0.166 0.874 1.000 1.000 CB 1.657 Q: 8 6.273 2.134 -0.036 0.586 0.857 0.571 CB 1.238 9 residues pruned to eliminate duplicates R: 10 16.242 2.043 0.293 0.794 1.000 0.778 CB 1.584 S: 10 13.241 1.947 0.282 0.625 0.889 0.556 CB 1.769 10 residues pruned to eliminate duplicates T: 8 12.410 2.096 0.304 0.661 1.000 0.571 CB 1.479 U: 6 2.537 1.751 0.366 0.459 0.800 0.600 CB 0.618 V: 14 8.309 1.803 0.570 0.297 0.692 0.385 CB 1.475 W: 9 12.236 2.000 0.274 0.523 1.000 0.625 CB 1.659 14 residues pruned to eliminate duplicates X: 13 8.147 1.695 0.828 0.438 0.750 0.500 CB 1.078 Y: 11 9.893 2.196 0.145 0.760 1.000 0.600 CB 0.987 Z: 12 7.123 1.356 0.758 0.575 0.909 0.545 O 0.922 Z: 6 4.611 1.769 0.271 0.663 0.800 0.600 CB 0.985 Z: 11 8.964 2.064 0.443 0.740 0.900 0.800 CB 0.853 14 residues pruned to eliminate duplicates Z: 13 26.463 2.246 0.694 0.800 1.000 0.750 CB 1.545 13 residues pruned to eliminate duplicates Z: 7 7.344 1.663 0.363 0.684 1.000 0.667 N 1.117 Z: 6 6.957 1.679 0.664 0.643 0.800 0.800 C 1.217 6 residues pruned to eliminate duplicates Z: 8 5.388 1.825 0.389 0.344 0.857 0.571 CB 1.110 Z: 11 11.936 2.043 0.474 0.855 0.800 0.700 CB 1.156 11 residues pruned to eliminate duplicates Z: 10 13.028 2.006 0.384 0.628 0.889 0.778 CB 1.560 8 residues pruned to eliminate duplicates Z: 9 7.321 1.728 0.180 0.746 0.875 0.875 CB 1.164 Z: 8 2.339 1.717 0.299 0.229 0.571 0.429 CB 0.952 7 residues pruned to eliminate duplicates Z: 8 8.066 1.852 0.854 0.483 0.714 0.714 N 1.264 Z: 7 8.533 1.775 0.233 0.755 1.000 0.667 CB 1.268 7 residues pruned to eliminate duplicates Z: 9 10.156 2.024 0.374 0.484 0.750 0.500 N 1.751 9 residues pruned to eliminate duplicates Z: 8 4.779 1.691 0.618 0.371 0.571 0.571 CB 1.326 Z: 19 12.817 1.945 0.307 0.521 0.833 0.389 CB 1.396 24 residues pruned to eliminate duplicates Z: 10 5.611 1.757 0.268 0.448 0.778 0.556 CB 1.139 Z: 8 5.835 1.610 0.163 0.706 1.000 0.571 CB 0.977 Z: 10 6.935 1.425 0.538 0.794 0.889 0.778 N 0.917 8 residues pruned to eliminate duplicates Z: 9 8.323 1.964 0.129 0.596 1.000 0.625 CB 1.211 9 residues pruned to eliminate duplicates Z: 14 14.423 2.046 0.322 0.873 1.000 1.000 CB 1.078 13 residues pruned to eliminate duplicates Z: 9 7.064 1.808 0.277 0.796 0.875 0.875 CB 0.954 8 residues pruned to eliminate duplicates Z: 19 18.442 2.200 0.246 0.598 0.889 0.667 CB 1.624 19 residues pruned to eliminate duplicates Z: 9 10.576 2.028 0.440 0.501 0.875 0.500 CB 1.462 9 residues pruned to eliminate duplicates Z: 7 4.516 1.738 0.071 0.555 0.833 0.667 CB 1.126 7 residues pruned to eliminate duplicates Z: 6 6.036 1.304 0.646 0.696 1.000 0.800 N 1.051 Z: 9 7.178 1.791 0.399 0.770 1.000 0.750 CB 0.797 9 residues pruned to eliminate duplicates Z: 7 3.084 1.635 0.243 0.275 0.667 0.333 N 1.200 Z: 7 8.835 1.827 0.154 0.815 1.000 0.667 O 1.300 9 residues pruned to eliminate duplicates Z: 6 4.807 1.883 0.428 0.458 0.600 0.400 CB 1.392 Z: 7 3.874 1.401 0.559 0.821 1.000 0.833 CB 0.548 Z: 7 2.413 1.854 -0.064 0.798 1.000 1.000 CB 0.437 Z: 15 11.537 1.827 0.397 0.489 0.857 0.643 CB 1.424 10 residues pruned to eliminate duplicates Z: 9 5.647 1.881 0.150 0.522 0.875 0.500 CB 1.032 8 residues pruned to eliminate duplicates Z: 6 7.382 1.679 0.245 0.768 1.000 0.600 N 1.245 Z: 10 9.195 1.906 0.417 0.598 0.889 0.444 CB 1.162 Z: 7 7.103 1.779 0.352 0.549 0.833 0.667 N 1.379 Z: 6 4.096 1.914 -0.056 0.674 1.000 0.800 CB 0.864 5 residues pruned to eliminate duplicates Z: 6 2.757 1.382 0.401 0.596 0.800 0.600 CB 0.726 Z: 8 2.842 1.676 0.924 0.210 0.429 0.286 N 1.095 Z: 14 26.452 2.151 0.712 0.832 1.000 0.923 CB 1.496 14 residues pruned to eliminate duplicates Z: 10 3.411 1.780 0.004 0.266 0.778 0.333 CB 1.068 13 residues pruned to eliminate duplicates Z: 10 5.066 1.697 -0.071 0.477 0.778 0.667 N 1.410 Z: 13 26.553 2.260 0.525 0.821 1.000 0.833 CB 1.684 13 residues pruned to eliminate duplicates Z: 19 23.988 2.312 0.433 0.642 0.944 0.611 CB 1.582 15 residues pruned to eliminate duplicates Z: 9 9.486 2.073 0.368 0.565 0.750 0.750 CB 1.480 9 residues pruned to eliminate duplicates Z: 10 6.668 1.789 0.088 0.730 0.889 0.556 CB 1.044 Z: 7 2.673 1.850 -0.151 0.825 1.000 0.833 CB 0.524 Z: 10 8.377 1.859 0.190 0.507 0.889 0.444 CB 1.411 10 residues pruned to eliminate duplicates Z: 11 9.799 1.947 0.277 0.685 0.800 0.700 CB 1.315 11 residues pruned to eliminate duplicates Z: 7 6.473 1.809 0.466 0.701 0.833 0.333 CB 0.996 7 residues pruned to eliminate duplicates Z: 9 4.026 1.827 0.083 0.431 0.750 0.625 CB 1.030 Z: 8 4.948 1.871 -0.136 0.580 0.857 0.714 O 1.250 8 residues pruned to eliminate duplicates Z: 6 9.628 1.678 1.119 0.597 0.800 0.600 O 1.380 6 residues pruned to eliminate duplicates Z: 9 6.795 1.784 0.285 0.591 0.875 0.625 N 1.097 9 residues pruned to eliminate duplicates Z: 8 3.068 1.423 0.296 0.664 0.571 0.429 CB 0.946 8 residues pruned to eliminate duplicates Z: 9 10.422 2.102 0.474 0.482 0.750 0.500 CB 1.615 9 residues pruned to eliminate duplicates Z: 12 7.314 1.737 0.320 0.599 0.818 0.273 CB 1.070 12 residues pruned to eliminate duplicates Z: 10 6.367 1.696 0.011 0.492 1.000 0.556 CB 1.248 10 residues pruned to eliminate duplicates Z: 8 3.269 1.427 0.409 0.216 0.714 0.429 C 1.202 Z: 9 3.193 1.694 0.341 0.269 0.625 0.375 CB 1.034 Z: 7 5.120 1.415 0.955 0.534 0.833 0.500 N 0.877 Z: 7 3.818 1.795 0.064 0.331 0.833 0.500 N 1.179 5 residues pruned to eliminate duplicates Z: 15 5.046 1.760 -0.159 0.601 1.000 0.571 CB 0.828 14 residues pruned to eliminate duplicates Z: 10 5.858 1.839 0.074 0.495 0.889 0.556 CB 1.117 10 residues pruned to eliminate duplicates Z: 7 2.762 1.406 0.725 0.314 1.000 0.500 CB 0.571 Z: 6 3.187 1.859 0.313 0.296 0.600 0.400 CB 1.222 Z: 9 4.605 1.573 0.509 0.472 0.750 0.500 CB 0.940 Z: 11 4.987 1.769 0.330 0.363 0.900 0.300 CB 0.862 7 residues pruned to eliminate duplicates Z: 6 10.781 2.051 0.307 0.728 1.000 0.600 CB 1.464 Z: 9 5.179 1.438 0.562 0.437 1.000 0.250 N 0.870 Z: 18 7.418 1.791 0.280 0.506 0.647 0.412 CB 1.206 18 residues pruned to eliminate duplicates Z: 6 5.826 1.654 0.826 0.814 0.800 0.800 CB 0.821 Z: 6 5.686 1.610 0.466 0.774 1.000 1.000 N 0.846 6 residues pruned to eliminate duplicates Z: 7 7.235 1.760 0.513 0.709 1.000 0.333 CB 0.917 Z: 11 8.818 1.818 0.140 0.526 1.000 0.800 N 1.311 10 residues pruned to eliminate duplicates Z: 9 5.579 1.514 0.433 0.653 0.625 0.625 N 1.261 9 residues pruned to eliminate duplicates Z: 9 11.342 1.642 1.237 0.472 0.875 0.625 N 1.284 14 residues pruned to eliminate duplicates Z: 7 6.179 1.713 0.218 0.553 0.833 0.833 CB 1.378 7 residues pruned to eliminate duplicates Z: 8 4.290 1.794 -0.003 0.367 0.857 0.714 CB 1.220 6 residues pruned to eliminate duplicates Z: 10 11.806 1.912 0.560 0.658 0.889 0.667 CB 1.282 10 residues pruned to eliminate duplicates Z: 9 3.114 1.574 0.450 0.258 0.500 0.250 CB 1.273 Z: 6 3.268 1.050 0.862 0.804 0.800 0.400 O 0.716 Z: 7 5.797 1.532 0.686 0.534 1.000 0.500 CB 0.886 7 residues pruned to eliminate duplicates 6 1.200 1.338 0.738 0.167 0.800 0.400 CB 0.432 ? Z: 10 6.581 1.716 0.365 0.595 1.000 0.556 CB 0.855 9 residues pruned to eliminate duplicates Z: 7 10.645 1.804 0.571 0.544 1.000 0.667 N 1.470 Z: 9 19.343 2.377 0.718 0.497 1.000 0.500 CB 1.679 17 residues pruned to eliminate duplicates Z: 7 5.641 1.766 0.469 0.508 0.667 0.500 O 1.320 Z: 9 4.818 1.431 0.344 0.687 0.875 0.625 CB 0.852 Z: 7 5.630 1.681 0.276 0.661 1.000 1.000 N 0.923 Z: 7 3.725 1.864 0.006 0.577 1.000 0.833 CB 0.753 Z: 6 3.078 1.190 0.635 0.651 0.800 0.600 CB 0.768 Z: 6 6.421 1.875 0.514 0.372 0.800 0.400 CB 1.450 6 residues pruned to eliminate duplicates Z: 6 2.051 1.210 0.450 0.298 1.000 0.600 CB 0.654 Z: 9 5.402 1.422 0.826 0.315 0.875 0.500 CB 1.031 Z: 9 3.024 1.461 0.398 0.224 0.625 0.500 O 1.156 Z: 6 3.796 1.758 -0.133 0.416 1.000 0.600 CB 1.217 Z: 9 3.232 1.552 0.580 0.333 0.750 0.375 CB 0.746 Z: 8 3.092 1.514 0.614 0.353 0.714 0.429 CB 0.785 Z: 13 3.318 1.597 0.358 0.275 0.667 0.333 CB 0.854 6 residues pruned to eliminate duplicates 6 1.524 1.250 -0.127 0.374 0.800 0.600 N 0.893 ? Z: 6 4.400 1.228 0.387 0.791 1.000 1.000 N 0.895 Z: 7 3.999 1.530 0.432 0.226 0.833 0.667 O 1.231 5 residues pruned to eliminate duplicates Z: 9 3.901 1.587 0.310 0.375 0.625 0.375 CB 1.214 9 residues pruned to eliminate duplicates Z: 8 4.245 1.786 0.287 0.382 0.857 0.429 CB 0.923 Z: 6 5.034 1.503 0.404 0.582 1.000 0.800 CB 0.986 Z: 9 2.838 1.655 0.036 0.208 0.750 0.250 CB 1.103 Z: 10 7.006 1.909 0.006 0.530 1.000 0.667 CB 1.181 10 residues pruned to eliminate duplicates Z: 8 4.652 1.204 0.344 0.697 0.857 0.429 CB 1.059 6 1.547 1.232 0.509 0.291 0.600 0.400 N 0.784 ? Z: 7 5.113 1.638 0.304 0.405 0.833 0.333 CB 1.296 7 residues pruned to eliminate duplicates Z: 7 5.119 1.760 0.468 0.809 1.000 1.000 CB 0.618 7 residues pruned to eliminate duplicates Z: 10 6.068 1.855 0.067 0.538 0.889 0.444 CB 1.107 10 residues pruned to eliminate duplicates Z: 8 2.530 1.404 0.510 0.276 0.714 0.286 CB 0.814 Z: 8 2.866 1.596 0.228 0.300 0.571 0.429 O 1.209 Z: 7 5.605 1.219 0.901 0.698 1.000 0.500 O 0.824 Z: 14 4.266 1.498 0.689 0.154 0.769 0.462 CB 0.931 Z: 6 5.184 1.870 0.222 0.436 0.800 0.600 N 1.354 6 residues pruned to eliminate duplicates 6 1.904 1.234 -0.038 0.545 0.800 0.600 CB 0.859 ? Z: 14 7.971 1.932 0.409 0.373 0.692 0.385 CB 1.344 Z: 20 20.889 2.199 0.541 0.639 0.895 0.579 CB 1.387 20 residues pruned to eliminate duplicates Z: 9 3.032 1.211 0.423 0.369 0.875 0.500 CB 0.818 Z: 6 3.394 1.718 0.001 0.396 0.800 0.400 CB 1.232 Z: 6 2.269 1.314 0.200 0.553 1.000 0.600 N 0.612 Z: 10 2.557 1.554 0.066 0.414 0.778 0.333 CB 0.724 Z: 6 6.335 1.632 0.538 0.552 0.800 0.600 O 1.342 Z: 6 8.444 1.877 0.335 0.811 1.000 1.000 CB 1.150 8 residues pruned to eliminate duplicates Z: 7 2.159 1.514 0.947 0.297 0.333 0.333 CB 1.126 Z: 9 2.915 1.726 0.041 0.407 0.750 0.375 CB 0.843 Z: 6 3.254 1.372 0.552 0.564 0.800 0.400 N 0.803 Z: 7 7.347 1.855 0.414 0.434 0.833 0.500 CB 1.469 Z: 20 7.482 1.895 0.482 0.433 0.684 0.579 CB 0.958 20 residues pruned to eliminate duplicates Z: 7 3.413 1.271 0.194 0.525 1.000 0.667 CB 0.896 Z: 7 5.999 1.765 0.394 0.707 0.667 0.500 N 1.236 7 1.834 1.604 0.116 0.246 0.500 0.333 CB 1.122 ? Z: 11 3.965 1.381 0.540 0.368 0.600 0.600 CB 1.132 Z: 17 4.910 1.539 0.463 0.221 0.812 0.188 CB 0.930 17 residues pruned to eliminate duplicates Z: 6 2.586 1.205 0.849 0.600 0.600 0.400 N 0.786 Z: 6 7.398 1.795 0.353 0.536 1.000 0.800 N 1.315 Z: 22 12.297 1.997 0.415 0.500 0.810 0.476 CB 1.174 18 residues pruned to eliminate duplicates Z: 7 3.213 1.250 0.656 0.367 0.833 0.333 N 0.877 Z: 7 6.354 1.618 0.646 0.746 0.833 0.833 N 0.938 7 residues pruned to eliminate duplicates 6 1.563 1.026 0.069 0.528 0.800 0.800 N 0.774 ? Z: 10 8.963 1.757 0.646 0.360 0.889 0.556 CB 1.351 Z: 18 9.186 1.928 0.149 0.532 0.765 0.529 CB 1.275 17 residues pruned to eliminate duplicates Z: 7 3.721 1.714 0.272 0.528 0.667 0.667 CB 1.017 6 1.531 1.091 0.104 0.100 1.000 0.400 O 0.947 ? Z: 6 4.043 1.120 1.019 0.595 0.800 0.600 N 0.913 Z: 8 3.955 1.356 0.291 0.646 1.000 0.571 CB 0.745 8 residues pruned to eliminate duplicates Z: 10 3.179 1.643 0.140 0.279 0.778 0.444 CB 0.934 10 residues pruned to eliminate duplicates Z: 8 3.643 1.623 0.625 0.353 0.571 0.571 N 1.070 Z: 8 3.065 1.711 0.123 0.521 0.857 0.429 CB 0.689 8 residues pruned to eliminate duplicates Z: 16 5.253 1.670 0.326 0.377 0.733 0.467 CB 0.953 11 residues pruned to eliminate duplicates Z: 11 2.618 1.382 0.254 0.208 0.700 0.200 O 0.964 Z: 6 3.653 1.469 0.678 0.278 0.800 0.800 N 1.066 Using tripeptides from previous cycle as seeds Z: 6 3.364 1.616 0.490 0.258 0.800 0.200 CB 1.031 3 residues pruned to eliminate duplicates Z: 8 7.719 1.887 0.117 0.525 1.000 0.429 O 1.350 8 residues pruned to eliminate duplicates Z: 9 9.800 1.882 0.235 0.592 1.000 0.375 CB 1.366 6 residues pruned to eliminate duplicates Z: 9 10.295 1.918 0.386 0.482 0.875 0.375 CB 1.594 9 residues pruned to eliminate duplicates Z: 8 10.237 1.919 0.391 0.547 1.000 0.429 O 1.385 8 residues pruned to eliminate duplicates Z: 11 8.374 1.907 0.233 0.545 1.000 0.400 CB 1.078 11 residues pruned to eliminate duplicates Z: 9 11.077 1.872 0.129 0.695 1.000 0.500 CB 1.551 Z: 8 7.448 1.618 0.428 0.766 0.857 0.429 CB 1.123 8 residues pruned to eliminate duplicates Z: 6 12.933 1.841 0.865 0.713 1.000 0.800 O 1.389 6 residues pruned to eliminate duplicates Z: 7 9.601 1.749 0.506 0.797 0.833 0.500 N 1.376 7 residues pruned to eliminate duplicates Z: 8 9.668 1.696 0.426 0.711 1.000 0.857 N 1.248 8 residues pruned to eliminate duplicates Z: 9 6.104 1.618 0.525 0.323 0.875 0.250 CB 1.215 9 residues pruned to eliminate duplicates Z: 7 5.762 1.608 0.462 0.573 0.833 0.667 C 1.119 7 residues pruned to eliminate duplicates Z: 8 7.208 1.868 0.502 0.554 0.714 0.571 CB 1.290 Z: 9 4.829 1.767 0.326 0.442 0.500 0.500 CB 1.546 9 residues pruned to eliminate duplicates Z: 7 6.358 1.862 0.923 0.350 0.667 0.333 CB 1.279 35 residues pruned to eliminate duplicates Z: 6 4.336 1.422 0.761 0.417 0.800 0.400 CB 1.056 6 residues pruned to eliminate duplicates Z: 8 8.653 1.801 0.365 0.677 1.000 0.429 CB 1.130 13 residues pruned to eliminate duplicates Z: 6 3.382 1.431 0.317 0.506 0.800 0.400 CB 0.997 Z: 6 4.760 1.502 0.855 0.211 0.800 0.200 N 1.343 6 residues pruned to eliminate duplicates Z: 9 4.369 1.684 0.343 0.250 0.625 0.250 N 1.456 8 residues pruned to eliminate duplicates Z: 7 5.617 1.752 0.227 0.358 0.833 0.833 N 1.492 6 residues pruned to eliminate duplicates Z: 7 3.865 1.794 0.200 0.258 0.667 0.333 CB 1.450 7 residues pruned to eliminate duplicates Z: 16 7.940 1.821 0.242 0.491 0.667 0.333 CB 1.371 Z: 14 11.880 1.890 0.485 0.657 0.846 0.615 CB 1.199 27 residues pruned to eliminate duplicates Z: 10 8.094 1.832 0.552 0.661 0.667 0.222 N 1.226 9 residues pruned to eliminate duplicates Z: 9 13.601 1.980 0.285 0.829 1.000 0.750 O 1.422 9 residues pruned to eliminate duplicates Z: 11 16.454 1.914 0.601 0.789 0.900 0.300 N 1.464 11 residues pruned to eliminate duplicates Z: 11 9.842 1.929 0.285 0.799 0.800 0.400 CB 1.209 11 residues pruned to eliminate duplicates Z: 12 10.327 1.996 0.372 0.319 0.909 0.455 CB 1.527 12 residues pruned to eliminate duplicates Z: 9 8.047 2.073 0.186 0.362 0.875 0.500 CB 1.535 10 residues pruned to eliminate duplicates Z: 12 9.228 1.882 0.623 0.525 0.727 0.455 CB 1.222 12 residues pruned to eliminate duplicates Z: 9 11.362 2.156 0.257 0.525 1.000 0.750 CB 1.447 9 residues pruned to eliminate duplicates Z: 12 8.233 1.973 0.329 0.509 0.909 0.818 CB 1.032 12 residues pruned to eliminate duplicates Z: 12 13.506 1.924 0.580 0.595 0.909 0.545 N 1.347 11 residues pruned to eliminate duplicates Z: 13 15.625 1.902 0.526 0.742 0.917 0.833 CB 1.365 11 residues pruned to eliminate duplicates Z: 12 10.737 1.868 0.336 0.709 0.909 0.636 CB 1.180 12 residues pruned to eliminate duplicates Z: 12 9.717 1.789 0.618 0.559 0.818 0.455 CB 1.168 12 residues pruned to eliminate duplicates Z: 9 4.625 2.002 0.314 0.342 0.625 0.375 CB 1.180 9 residues pruned to eliminate duplicates Z: 12 5.480 1.929 0.230 0.251 0.636 0.364 CB 1.458 12 residues pruned to eliminate duplicates Z: 12 7.205 1.893 0.290 0.325 0.818 0.364 CB 1.318 12 residues pruned to eliminate duplicates Z: 10 7.728 1.927 0.111 0.405 1.000 0.444 CB 1.329 10 residues pruned to eliminate duplicates Z: 6 4.781 1.651 0.707 0.445 0.800 0.400 CB 1.003 4 residues pruned to eliminate duplicates Z: 6 2.688 1.420 0.536 0.450 1.000 0.200 CA 0.580 5 residues pruned to eliminate duplicates Z: 6 2.399 1.595 0.499 0.161 0.600 0.200 CB 1.132 Z: 6 5.309 1.560 0.594 0.279 1.000 0.400 CA 1.226 5 residues pruned to eliminate duplicates Z: 6 3.036 1.578 0.294 0.270 0.800 0.600 CB 1.080 Z: 13 11.132 1.994 0.311 0.426 0.833 0.583 CB 1.594 13 residues pruned to eliminate duplicates Z: 9 3.633 1.419 0.400 0.430 0.750 0.375 N 0.926 18 residues pruned to eliminate duplicates Z: 7 11.232 1.745 0.958 0.616 0.833 0.500 N 1.444 7 residues pruned to eliminate duplicates Z: 7 10.660 1.776 0.877 0.556 0.833 0.500 O 1.484 7 residues pruned to eliminate duplicates Z: 7 13.905 1.861 0.796 0.715 1.000 0.833 N 1.398 7 residues pruned to eliminate duplicates Z: 8 11.867 1.743 0.710 0.819 1.000 0.429 CB 1.141 14 residues pruned to eliminate duplicates Z: 8 11.971 1.672 0.805 0.835 1.000 0.571 CB 1.123 8 residues pruned to eliminate duplicates Z: 7 13.441 1.955 0.794 0.643 0.833 0.333 O 1.643 Z: 10 7.912 1.670 0.653 0.435 0.778 0.444 N 1.314 7 residues pruned to eliminate duplicates Z: 8 7.673 1.617 0.543 0.503 1.000 0.429 N 1.158 9 residues pruned to eliminate duplicates Z: 8 7.610 1.670 0.655 0.619 1.000 0.714 CB 0.930 8 residues pruned to eliminate duplicates Z: 8 7.631 1.630 0.619 0.623 0.857 0.714 N 1.135 8 residues pruned to eliminate duplicates Z: 8 5.211 1.627 0.505 0.498 0.857 0.714 N 0.940 8 residues pruned to eliminate duplicates Z: 6 5.552 1.717 0.556 0.485 0.800 0.400 N 1.179 6 residues pruned to eliminate duplicates Z: 9 7.128 1.610 0.274 0.599 0.875 0.250 CB 1.277 9 residues pruned to eliminate duplicates Z: 7 2.095 1.677 0.078 0.284 0.500 0.167 N 1.206 7 residues pruned to eliminate duplicates Z: 6 2.912 1.687 0.320 0.337 0.600 0.200 CB 1.164 Z: 10 7.080 1.747 0.439 0.597 0.889 0.333 CB 0.963 Z: 7 4.770 1.893 0.683 0.564 0.667 0.500 CB 0.862 7 residues pruned to eliminate duplicates Z: 6 8.375 1.855 0.823 0.536 1.000 0.200 N 1.069 6 residues pruned to eliminate duplicates Z: 9 7.351 1.709 0.599 0.679 0.875 0.375 CB 0.922 9 residues pruned to eliminate duplicates Z: 11 6.576 1.646 0.628 0.449 0.900 0.500 CB 0.909 8 residues pruned to eliminate duplicates Z: 10 10.990 1.819 0.561 0.705 1.000 0.556 CB 1.071 10 residues pruned to eliminate duplicates Z: 9 7.023 1.890 0.338 0.533 0.750 0.625 CB 1.267 9 residues pruned to eliminate duplicates Z: 8 5.854 1.841 0.383 0.640 0.714 0.429 CB 1.067 8 residues pruned to eliminate duplicates Z: 9 5.536 1.897 0.401 0.347 0.750 0.375 CB 1.160 9 residues pruned to eliminate duplicates Z: 7 8.570 1.980 0.485 0.593 0.833 0.500 CB 1.307 7 residues pruned to eliminate duplicates Z: 11 6.774 1.611 0.543 0.754 0.900 0.400 CB 0.764 10 residues pruned to eliminate duplicates Z: 8 7.962 1.786 0.440 0.801 0.857 0.286 CB 1.049 8 residues pruned to eliminate duplicates Z: 8 3.680 1.519 0.714 0.318 0.714 0.000 CB 0.914 8 residues pruned to eliminate duplicates Z: 10 12.738 1.945 0.525 0.587 0.889 0.667 CB 1.481 11 residues pruned to eliminate duplicates Z: 6 4.735 1.804 0.771 0.229 0.600 0.200 CB 1.514 6 residues pruned to eliminate duplicates Z: 10 12.940 1.934 0.441 0.570 0.889 0.667 CB 1.627 15 residues pruned to eliminate duplicates Z: 6 4.686 1.361 0.367 0.449 1.000 0.800 CA 1.187 6 residues pruned to eliminate duplicates Z: 11 9.386 1.899 0.217 0.508 0.900 0.700 CB 1.416 11 residues pruned to eliminate duplicates 6 1.748 1.550 0.173 0.296 0.600 0.400 O 0.900 ? Z: 11 8.337 1.600 0.480 0.583 1.000 0.400 CB 1.028 7 residues pruned to eliminate duplicates Z: 9 6.817 1.469 0.516 0.811 0.875 0.500 CB 0.943 9 residues pruned to eliminate duplicates Z: 11 6.835 1.699 0.459 0.459 0.900 0.400 CB 1.010 11 residues pruned to eliminate duplicates Z: 11 7.983 1.854 0.409 0.516 0.800 0.500 CB 1.189 12 residues pruned to eliminate duplicates Z: 9 5.461 1.560 0.566 0.599 0.875 0.750 CB 0.823 7 residues pruned to eliminate duplicates Z: 8 10.017 1.704 0.370 0.729 1.000 0.857 CB 1.319 8 residues pruned to eliminate duplicates Z: 7 4.842 1.905 0.128 0.552 0.667 0.667 CB 1.312 6 residues pruned to eliminate duplicates Z: 6 5.829 2.002 0.112 0.848 1.000 0.600 CB 0.869 6 residues pruned to eliminate duplicates Z: 7 6.406 1.915 0.270 0.713 0.833 0.500 CB 1.064 8 residues pruned to eliminate duplicates Z: 6 5.425 1.691 0.601 0.761 0.600 0.200 N 1.184 Z: 9 9.217 1.782 0.315 0.773 0.875 0.875 CB 1.249 10 residues pruned to eliminate duplicates Z: 8 7.185 1.819 0.347 0.781 0.857 0.714 CB 1.009 8 residues pruned to eliminate duplicates Z: 11 12.751 1.816 0.817 0.688 0.900 0.700 CB 1.143 19 residues pruned to eliminate duplicates Z: 9 6.029 1.796 0.274 0.712 0.750 0.500 CB 1.026 9 residues pruned to eliminate duplicates Z: 7 2.764 1.639 0.383 0.350 0.500 0.167 CB 1.171 7 residues pruned to eliminate duplicates Z: 8 5.657 1.959 0.186 0.381 1.000 0.143 CB 1.045 8 residues pruned to eliminate duplicates Z: 8 5.959 1.989 0.316 0.346 0.857 0.286 CB 1.187 8 residues pruned to eliminate duplicates Z: 11 8.433 1.829 0.297 0.528 0.900 0.400 CB 1.215 11 residues pruned to eliminate duplicates Z: 10 10.217 1.909 0.318 0.549 0.889 0.667 CB 1.452 12 residues pruned to eliminate duplicates Z: 6 2.479 1.538 0.821 0.284 0.600 0.400 CB 0.842 6 residues pruned to eliminate duplicates Z: 15 7.010 1.674 0.298 0.355 0.929 0.429 CB 1.087 12 residues pruned to eliminate duplicates Z: 8 5.781 1.240 0.901 0.591 0.857 0.286 CB 0.991 Z: 16 20.874 2.284 0.270 0.766 1.000 0.733 CB 1.467 18 residues pruned to eliminate duplicates Z: 16 22.265 2.124 0.607 0.709 1.000 0.667 CB 1.393 15 residues pruned to eliminate duplicates Z: 15 26.709 2.127 0.618 0.825 1.000 0.857 CB 1.565 15 residues pruned to eliminate duplicates Z: 26 22.856 2.175 0.531 0.596 0.840 0.640 CB 1.491 27 residues pruned to eliminate duplicates Z: 13 16.417 2.270 0.335 0.675 0.833 0.583 CB 1.598 13 residues pruned to eliminate duplicates Z: 23 26.463 2.210 0.697 0.613 0.909 0.682 CB 1.486 23 residues pruned to eliminate duplicates Z: 18 18.633 1.978 0.573 0.762 0.882 0.647 CB 1.304 18 residues pruned to eliminate duplicates Z: 23 24.501 2.160 0.492 0.649 0.955 0.591 CB 1.478 23 residues pruned to eliminate duplicates Z: 14 25.219 2.210 0.678 0.792 1.000 0.923 CB 1.460 14 residues pruned to eliminate duplicates Z: 18 27.174 2.355 0.500 0.685 1.000 0.765 CB 1.575 18 residues pruned to eliminate duplicates Z: 19 21.017 2.330 0.412 0.615 0.889 0.667 CB 1.519 19 residues pruned to eliminate duplicates Z: 25 19.542 2.100 0.611 0.529 0.875 0.458 CB 1.309 25 residues pruned to eliminate duplicates Z: 22 22.971 2.156 0.635 0.603 0.905 0.667 CB 1.426 22 residues pruned to eliminate duplicates Z: 21 24.958 2.230 0.588 0.715 0.950 0.650 CB 1.366 24 residues pruned to eliminate duplicates Z: 8 9.219 1.909 1.112 0.689 0.857 0.286 CB 0.848 6 residues pruned to eliminate duplicates Z: 8 8.977 1.892 0.815 0.839 1.000 0.714 CB 0.738 8 residues pruned to eliminate duplicates Z: 18 25.253 2.330 0.515 0.670 0.941 0.588 CB 1.575 18 residues pruned to eliminate duplicates Z: 23 22.583 2.224 0.510 0.621 0.955 0.591 CB 1.339 23 residues pruned to eliminate duplicates Z: 11 7.569 1.514 0.636 0.537 0.900 0.500 CB 1.035 Z: 11 8.188 1.547 0.681 0.705 0.900 0.500 CB 0.918 11 residues pruned to eliminate duplicates Z: 8 5.691 1.662 0.900 0.597 0.857 0.429 CB 0.724 8 residues pruned to eliminate duplicates Z: 9 4.615 1.582 0.866 0.435 0.625 0.375 CB 0.945 9 residues pruned to eliminate duplicates Z: 7 4.316 1.808 0.150 0.336 1.000 0.333 CB 1.013 7 residues pruned to eliminate duplicates 226 residues left after pruning, divided into chains as follows: A: 14 B: 9 C: 6 D: 6 E: 6 F: 7 G: 9 H: 17 I: 12 J: 14 K: 8 L: 9 M: 13 N: 10 O: 10 P: 12 Q: 13 R: 22 S: 11 T: 18 CC for partial structure against native data = 11.61 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.493, Connect. = 0.677 for dens.mod. cycle 1 = 0.300, Contrast = 0.562, Connect. = 0.699 for dens.mod. cycle 2 = 0.300, Contrast = 0.586, Connect. = 0.728 for dens.mod. cycle 3 = 0.300, Contrast = 0.577, Connect. = 0.737 for dens.mod. cycle 4 = 0.300, Contrast = 0.572, Connect. = 0.742 for dens.mod. cycle 5 = 0.300, Contrast = 0.568, Connect. = 0.746 for dens.mod. cycle 6 = 0.300, Contrast = 0.565, Connect. = 0.750 for dens.mod. cycle 7 = 0.300, Contrast = 0.563, Connect. = 0.753 for dens.mod. cycle 8 = 0.300, Contrast = 0.562, Connect. = 0.755 for dens.mod. cycle 9 = 0.300, Contrast = 0.560, Connect. = 0.757 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3142 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 658 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 3.463 1.798 1.071 0.222 0.571 0.000 CB 0.853 B: 13 25.055 2.201 0.590 0.839 1.000 0.833 CB 1.543 C: 12 8.140 2.147 0.252 0.820 0.909 0.818 CB 0.761 D: 12 17.964 2.228 0.658 0.829 0.909 0.909 CB 1.214 12 residues pruned to eliminate duplicates E: 6 7.164 2.003 0.152 0.708 0.800 0.800 N 1.436 F: 16 8.875 1.819 0.237 0.734 0.800 0.600 CB 1.032 G: 8 13.477 2.185 0.303 0.821 1.000 0.571 CB 1.354 H: 11 5.585 1.929 -0.072 0.390 0.900 0.500 CB 1.232 11 residues pruned to eliminate duplicates I: 12 13.869 2.148 0.138 0.804 1.000 0.818 CB 1.312 12 residues pruned to eliminate duplicates J: 8 7.126 1.926 0.467 0.508 0.857 0.429 CB 1.103 K: 11 13.074 1.947 0.441 0.588 0.900 0.700 CB 1.505 L: 6 9.217 2.137 0.206 0.653 1.000 0.800 CB 1.387 M: 8 3.609 1.794 0.770 0.491 0.571 0.286 CB 0.758 N: 6 5.333 1.421 0.391 0.767 1.000 0.800 N 0.953 O: 10 3.906 1.834 -0.132 0.466 0.889 0.444 CB 0.952 P: 6 5.710 1.717 0.749 0.383 0.800 0.400 N 1.204 Q: 6 5.774 1.990 0.347 0.646 0.800 0.200 CB 1.051 R: 14 8.080 1.867 0.232 0.367 0.846 0.615 CB 1.328 13 residues pruned to eliminate duplicates S: 12 9.054 1.949 0.493 0.384 0.818 0.545 N 1.297 8 residues pruned to eliminate duplicates T: 14 4.356 1.738 0.416 0.303 0.692 0.538 CB 0.883 9 residues pruned to eliminate duplicates U: 15 18.204 1.968 0.763 0.760 0.929 0.571 CB 1.198 15 residues pruned to eliminate duplicates V: 11 8.222 1.654 0.307 0.726 0.900 0.700 N 1.090 W: 10 6.552 1.593 0.429 0.446 0.889 0.444 CB 1.141 X: 8 6.431 1.798 0.419 0.682 0.857 0.714 CB 0.941 6 1.927 1.331 0.357 0.446 0.800 0.600 CB 0.631 ? Y: 13 25.064 2.208 0.738 0.792 1.000 0.833 CB 1.459 13 residues pruned to eliminate duplicates Z: 9 11.892 1.623 0.479 0.742 1.000 0.500 O 1.410 Z: 11 8.227 1.978 0.347 0.479 0.800 0.600 CB 1.246 11 residues pruned to eliminate duplicates Z: 6 4.597 1.708 0.609 0.415 0.800 0.400 CB 1.021 Z: 6 4.406 1.902 0.617 0.720 0.800 0.600 CB 0.657 Z: 13 19.337 2.189 0.453 0.762 1.000 0.667 CB 1.390 13 residues pruned to eliminate duplicates Z: 9 4.859 1.822 0.310 0.221 0.750 0.500 CB 1.331 8 residues pruned to eliminate duplicates Z: 11 12.732 1.963 0.238 0.742 1.000 0.800 CB 1.333 Z: 8 3.819 1.759 0.320 0.854 0.714 0.286 CB 0.643 7 residues pruned to eliminate duplicates Z: 8 3.316 1.718 0.383 0.512 0.714 0.571 CB 0.730 Z: 6 7.594 1.737 0.332 0.735 1.000 0.200 CB 1.188 Z: 6 5.897 1.678 0.533 0.422 1.000 0.400 CB 1.112 Z: 8 4.389 1.808 0.132 0.429 0.714 0.714 CB 1.220 Z: 7 3.975 1.636 -0.054 0.433 0.833 0.333 CB 1.349 7 residues pruned to eliminate duplicates Z: 6 5.622 1.526 0.485 0.600 1.000 0.600 CB 1.009 Z: 7 6.761 2.186 0.334 0.504 0.833 0.667 CB 1.132 7 residues pruned to eliminate duplicates Z: 6 6.427 1.591 0.556 0.861 1.000 0.800 CB 0.853 Z: 7 4.145 1.613 0.773 0.361 0.833 0.333 CB 0.825 Z: 6 8.732 1.933 0.711 0.871 0.800 0.800 CB 1.076 8 residues pruned to eliminate duplicates Z: 6 10.643 1.812 0.759 0.623 1.000 0.800 CB 1.330 Z: 6 2.857 1.537 0.332 0.315 0.600 0.400 C 1.277 Z: 7 2.665 1.749 0.195 0.266 0.667 0.333 CB 1.019 Z: 6 4.759 1.413 0.326 0.749 1.000 0.800 CB 0.910 6 residues pruned to eliminate duplicates Z: 6 5.078 1.592 0.386 0.371 1.000 0.400 CB 1.182 Z: 6 5.964 1.855 -0.012 0.590 1.000 0.600 CB 1.335 Z: 8 7.164 1.598 0.779 0.617 0.714 0.429 O 1.194 7 residues pruned to eliminate duplicates Z: 15 9.988 1.857 0.361 0.733 0.714 0.571 CB 1.200 15 residues pruned to eliminate duplicates Z: 13 26.856 2.216 0.652 0.825 1.000 0.833 CB 1.598 13 residues pruned to eliminate duplicates Z: 8 2.169 1.636 0.155 0.200 0.714 0.429 CB 0.868 Z: 7 4.216 1.723 0.442 0.353 0.833 0.333 O 0.974 Z: 6 2.267 1.051 0.636 0.523 0.800 0.400 CB 0.720 Z: 10 3.416 1.782 0.556 0.227 0.556 0.222 CB 1.017 10 residues pruned to eliminate duplicates Z: 7 3.229 1.640 0.638 0.512 0.667 0.667 CB 0.728 Z: 12 8.259 2.020 0.349 0.357 0.818 0.727 CB 1.303 12 residues pruned to eliminate duplicates Z: 6 5.758 1.989 0.393 0.715 0.800 0.600 CB 0.957 Z: 11 4.944 1.587 0.572 0.330 0.700 0.400 CB 1.078 9 residues pruned to eliminate duplicates Z: 7 4.755 1.796 0.333 0.464 0.667 0.500 CB 1.262 7 residues pruned to eliminate duplicates Z: 6 3.155 1.650 -0.028 0.388 0.800 0.400 N 1.239 6 residues pruned to eliminate duplicates Z: 7 5.820 1.768 0.700 0.415 0.667 0.500 N 1.295 Z: 13 6.371 1.718 0.480 0.385 0.833 0.333 CB 0.981 Z: 12 10.816 1.795 0.264 0.495 1.000 0.727 N 1.445 12 residues pruned to eliminate duplicates Z: 8 5.022 1.978 0.216 0.539 0.857 0.571 CB 0.886 8 residues pruned to eliminate duplicates Z: 8 5.624 1.953 0.194 0.420 1.000 0.857 CB 0.991 8 residues pruned to eliminate duplicates Z: 13 8.019 1.710 0.379 0.515 0.750 0.667 N 1.290 13 residues pruned to eliminate duplicates Z: 12 7.909 1.721 0.161 0.567 0.909 0.545 CB 1.231 Z: 6 5.650 1.808 0.618 0.479 0.600 0.600 CB 1.469 Z: 10 7.569 1.936 0.283 0.512 0.889 0.556 CB 1.129 10 residues pruned to eliminate duplicates Z: 9 3.949 1.467 0.192 0.318 0.875 0.625 CB 1.115 Z: 9 4.791 1.368 0.610 0.483 0.875 0.625 CB 0.894 Z: 6 3.361 1.742 0.092 0.870 1.000 1.000 CB 0.577 6 residues pruned to eliminate duplicates Z: 9 7.311 1.541 0.496 0.605 0.875 0.750 CB 1.159 Z: 8 9.764 1.668 0.589 0.825 0.857 0.429 O 1.226 8 residues pruned to eliminate duplicates Z: 6 7.639 1.980 0.384 0.857 1.000 0.800 CB 0.918 5 residues pruned to eliminate duplicates Z: 13 7.620 2.055 0.408 0.387 0.833 0.417 CB 1.029 7 residues pruned to eliminate duplicates 6 0.912 1.558 0.124 0.299 0.400 0.400 CB 0.729 ? 6 0.438 1.455 0.267 0.287 0.600 0.600 CB 0.225 ? Z: 7 5.147 1.730 0.190 0.627 0.833 0.667 CB 1.087 Z: 13 11.148 1.957 0.480 0.454 0.833 0.500 CB 1.397 13 residues pruned to eliminate duplicates Z: 12 9.460 1.755 0.391 0.594 0.818 0.636 CB 1.305 10 residues pruned to eliminate duplicates Z: 6 3.382 1.790 0.257 0.296 0.600 0.400 CB 1.407 Z: 11 6.192 1.914 0.222 0.454 0.700 0.500 CB 1.253 14 residues pruned to eliminate duplicates Z: 7 2.079 1.902 -0.010 0.467 0.833 0.500 CB 0.559 Z: 7 3.757 1.456 0.413 0.308 0.833 0.667 C 1.107 Z: 6 5.868 1.715 -0.010 0.721 1.000 0.400 CB 1.266 Z: 16 5.348 1.764 0.078 0.340 0.800 0.533 CB 1.080 16 residues pruned to eliminate duplicates Z: 7 2.893 1.921 -0.059 0.343 0.833 0.333 CB 0.930 7 residues pruned to eliminate duplicates Z: 12 29.234 2.321 0.751 0.826 1.000 0.818 CB 1.636 12 residues pruned to eliminate duplicates Z: 8 5.360 1.749 0.667 0.448 0.857 0.429 CB 0.856 Z: 10 4.444 1.582 0.343 0.356 0.778 0.444 CB 1.046 7 residues pruned to eliminate duplicates Z: 7 3.296 1.555 0.097 0.408 0.833 0.833 CB 1.042 Z: 6 7.337 1.634 0.580 0.782 1.000 0.800 CB 0.991 6 residues pruned to eliminate duplicates Z: 6 2.508 1.628 0.771 0.462 0.600 0.200 CB 0.674 Z: 7 4.041 1.795 0.992 0.297 0.500 0.333 CB 1.157 Z: 13 8.607 1.760 0.323 0.781 0.917 0.583 CB 0.909 11 residues pruned to eliminate duplicates Z: 6 2.467 1.670 0.389 0.389 0.600 0.400 CB 0.892 6 residues pruned to eliminate duplicates Z: 9 3.958 1.743 0.152 0.263 0.750 0.625 CB 1.219 Z: 10 4.921 1.800 0.535 0.387 0.778 0.444 CB 0.860 Z: 6 2.253 1.477 0.506 0.487 0.600 0.600 CB 0.765 Z: 6 5.204 1.953 0.577 0.292 0.600 0.400 CB 1.590 6 residues pruned to eliminate duplicates Z: 6 3.412 1.252 0.437 0.577 0.800 0.400 CB 0.985 Z: 6 4.459 1.219 0.616 0.742 1.000 0.400 N 0.815 Z: 6 3.632 1.610 0.176 0.556 0.800 0.400 CB 1.015 Z: 11 4.445 1.734 0.324 0.351 0.700 0.500 CB 1.027 6 residues pruned to eliminate duplicates 6 1.788 1.582 0.188 0.565 0.600 0.600 CB 0.665 ? Z: 6 2.663 1.374 0.023 0.296 1.000 0.600 N 1.065 Z: 11 4.132 1.923 -0.173 0.349 0.900 0.500 CB 1.076 10 residues pruned to eliminate duplicates Z: 11 8.861 1.926 0.396 0.528 0.800 0.600 CB 1.268 11 residues pruned to eliminate duplicates Z: 9 9.418 1.787 0.206 0.847 1.000 0.375 CB 1.147 9 residues pruned to eliminate duplicates Z: 9 3.447 1.797 0.216 0.589 0.875 0.625 CB 0.585 4 residues pruned to eliminate duplicates Z: 8 6.061 1.691 0.302 0.415 0.857 0.143 CB 1.326 6 residues pruned to eliminate duplicates Z: 7 3.005 1.492 0.526 0.303 0.667 0.667 N 1.007 7 1.300 1.792 0.401 0.855 1.000 1.000 CB 0.156 ? Z: 9 6.688 1.697 0.734 0.498 0.750 0.625 N 1.074 Z: 6 5.176 1.347 0.456 0.816 1.000 0.600 N 0.897 Z: 6 3.516 1.639 0.235 0.618 0.800 0.600 CB 0.869 Z: 8 3.050 1.717 0.015 0.494 0.857 0.571 CB 0.777 8 residues pruned to eliminate duplicates Z: 7 7.013 1.861 -0.023 0.586 1.000 0.667 O 1.450 7 residues pruned to eliminate duplicates Z: 11 5.759 1.587 0.449 0.366 0.800 0.600 N 1.144 11 residues pruned to eliminate duplicates Z: 8 8.475 1.867 0.190 0.573 1.000 0.857 CB 1.344 Z: 8 2.742 1.483 0.504 0.224 0.714 0.286 CB 0.899 Z: 6 3.961 1.601 0.028 0.737 1.000 0.600 N 0.870 Z: 6 6.251 1.910 0.185 0.678 0.800 0.800 CB 1.310 Z: 12 2.511 1.320 0.562 0.121 0.636 0.364 N 0.930 Z: 8 6.784 1.784 0.162 0.842 0.857 0.714 CB 1.075 Z: 6 3.501 1.514 0.338 0.324 0.800 0.400 CB 1.173 Z: 7 5.219 1.597 0.613 0.580 0.833 0.667 CB 0.919 Z: 7 6.558 1.719 0.757 0.453 0.833 0.833 CB 1.117 5 residues pruned to eliminate duplicates Z: 12 8.957 2.002 0.498 0.511 0.818 0.455 CB 1.089 6 1.418 1.424 0.531 0.295 0.400 0.400 CB 0.915 ? Z: 6 4.358 1.726 0.165 0.617 0.800 0.800 CB 1.084 6 residues pruned to eliminate duplicates Z: 6 2.096 1.360 0.275 0.384 0.600 0.600 CB 1.020 Z: 10 5.711 1.693 0.251 0.404 0.667 0.444 N 1.492 Z: 10 4.158 1.599 0.392 0.398 0.667 0.444 CB 1.041 Z: 10 5.568 1.600 0.336 0.558 0.889 0.667 CB 0.923 9 residues pruned to eliminate duplicates Z: 6 4.560 1.459 1.033 0.459 0.800 0.600 N 0.897 Z: 12 6.845 1.816 0.377 0.403 0.727 0.455 CB 1.257 12 residues pruned to eliminate duplicates Z: 7 3.327 1.835 0.195 0.602 0.833 0.500 CB 0.674 7 residues pruned to eliminate duplicates Z: 7 6.708 1.821 -0.034 0.656 1.000 0.833 CB 1.347 7 residues pruned to eliminate duplicates Z: 6 2.310 1.313 0.248 0.429 0.800 0.600 CB 0.848 Z: 9 4.225 1.434 0.472 0.299 0.750 0.500 CB 1.181 Z: 7 3.804 0.993 1.080 0.738 1.000 0.500 CB 0.607 Z: 8 6.840 1.630 0.921 0.514 0.857 0.429 N 0.950 Z: 7 5.605 1.534 0.053 0.639 1.000 0.667 CB 1.244 Z: 9 6.457 1.787 0.176 0.511 0.875 0.750 CB 1.228 9 residues pruned to eliminate duplicates Z: 9 3.810 1.678 0.070 0.348 0.875 0.125 CB 1.011 9 residues pruned to eliminate duplicates Z: 6 2.429 1.242 0.356 0.479 1.000 1.000 N 0.659 Z: 6 2.697 1.298 0.059 0.442 1.000 0.600 C 0.931 Z: 9 4.771 1.598 0.247 0.492 0.750 0.750 CB 1.137 9 residues pruned to eliminate duplicates Z: 8 6.327 1.805 0.775 0.487 0.714 0.714 CB 1.059 8 residues pruned to eliminate duplicates Z: 19 4.948 1.712 0.379 0.192 0.611 0.278 CB 1.168 17 residues pruned to eliminate duplicates Z: 6 2.046 1.471 0.150 0.513 0.800 0.600 CB 0.667 Z: 8 4.694 1.523 0.605 0.339 0.714 0.286 CB 1.211 Z: 8 8.088 1.834 0.489 0.719 0.714 0.714 CB 1.285 7 residues pruned to eliminate duplicates Z: 13 10.294 2.040 0.406 0.871 1.000 0.917 CB 0.755 21 residues pruned to eliminate duplicates Z: 10 9.798 1.940 0.210 0.615 0.889 0.556 CB 1.404 10 residues pruned to eliminate duplicates Z: 10 3.053 1.511 0.386 0.158 0.667 0.444 CB 1.108 Z: 8 4.055 1.495 0.623 0.333 0.714 0.714 CB 1.063 Z: 7 3.831 1.493 1.085 0.387 0.667 0.667 N 0.850 Z: 11 3.038 1.571 0.375 0.123 0.700 0.300 CB 1.020 Z: 12 7.124 1.580 0.459 0.396 0.818 0.273 N 1.271 Z: 9 4.834 1.435 0.065 0.421 1.000 0.500 CB 1.214 8 residues pruned to eliminate duplicates Z: 9 3.745 1.692 0.085 0.365 0.875 0.250 CB 0.953 9 residues pruned to eliminate duplicates Z: 14 4.818 1.512 0.396 0.204 0.846 0.538 CB 1.062 Z: 7 3.691 1.729 0.266 0.259 0.667 0.500 O 1.360 Z: 6 3.911 1.372 0.908 0.663 0.800 0.400 CB 0.718 Z: 11 5.867 1.447 0.632 0.432 0.800 0.400 CB 1.054 7 1.294 1.555 0.571 0.083 0.500 0.333 CB 0.741 ? Using tripeptides from previous cycle as seeds Z: 9 9.334 1.734 0.382 0.653 1.000 0.500 CB 1.194 9 residues pruned to eliminate duplicates Z: 9 6.300 1.650 0.511 0.435 0.750 0.500 O 1.274 9 residues pruned to eliminate duplicates Z: 7 5.893 1.693 0.540 0.409 0.833 0.833 O 1.218 7 residues pruned to eliminate duplicates Z: 10 5.333 1.471 0.591 0.409 0.667 0.333 CB 1.254 10 residues pruned to eliminate duplicates Z: 7 7.272 1.735 0.641 0.548 0.833 0.833 CB 1.194 7 residues pruned to eliminate duplicates Z: 9 8.992 1.595 0.533 0.630 0.875 0.750 O 1.315 7 residues pruned to eliminate duplicates Z: 10 11.633 1.541 0.628 0.741 1.000 0.556 O 1.245 10 residues pruned to eliminate duplicates Z: 9 11.096 1.528 0.572 0.776 1.000 0.625 O 1.279 9 residues pruned to eliminate duplicates Z: 9 6.786 1.689 0.694 0.402 0.750 0.375 CB 1.240 6 residues pruned to eliminate duplicates Z: 7 6.326 1.542 0.447 0.618 0.833 0.667 CB 1.242 Z: 7 4.705 1.717 0.948 0.131 0.833 0.333 CB 1.093 7 residues pruned to eliminate duplicates Z: 14 4.264 1.420 0.676 0.222 0.769 0.385 CB 0.894 9 residues pruned to eliminate duplicates Z: 6 9.566 1.677 0.614 0.686 1.000 1.000 N 1.333 Z: 7 6.951 1.654 0.584 0.659 0.833 0.667 CB 1.121 7 residues pruned to eliminate duplicates Z: 8 4.180 1.485 0.179 0.547 1.000 0.571 CB 0.861 8 residues pruned to eliminate duplicates Z: 6 4.475 1.688 0.120 0.529 1.000 0.200 CB 1.029 Z: 7 2.492 1.628 0.336 0.149 0.667 0.333 N 1.081 Z: 15 11.166 1.836 0.564 0.728 0.714 0.357 CB 1.185 18 residues pruned to eliminate duplicates Z: 7 6.599 1.782 0.588 0.653 0.667 0.000 N 1.239 7 residues pruned to eliminate duplicates Z: 13 7.848 1.764 0.495 0.525 0.667 0.167 CB 1.257 13 residues pruned to eliminate duplicates Z: 13 6.319 1.668 0.690 0.409 0.750 0.333 CB 0.949 13 residues pruned to eliminate duplicates Z: 14 5.908 1.793 0.240 0.581 0.692 0.385 CB 0.985 13 residues pruned to eliminate duplicates Z: 7 5.604 1.716 0.398 0.785 0.833 0.667 CB 0.891 Z: 12 5.650 1.832 0.186 0.637 0.727 0.636 CB 0.948 19 residues pruned to eliminate duplicates Z: 7 7.935 2.054 0.512 0.431 0.833 0.667 CB 1.345 7 residues pruned to eliminate duplicates Z: 7 4.354 2.065 0.457 0.270 0.833 0.833 CB 0.921 Z: 15 10.144 1.847 0.210 0.827 0.786 0.571 CB 1.163 22 residues pruned to eliminate duplicates Z: 8 8.357 1.810 0.922 0.592 0.714 0.571 CB 1.164 Z: 14 13.119 1.708 0.461 0.710 1.000 0.538 CB 1.205 22 residues pruned to eliminate duplicates Z: 15 6.939 1.756 0.317 0.633 0.929 0.571 CB 0.763 15 residues pruned to eliminate duplicates Z: 9 8.081 1.913 0.094 0.563 1.000 0.625 CB 1.284 9 residues pruned to eliminate duplicates Z: 7 3.953 1.426 0.233 0.416 1.000 0.500 N 1.002 Z: 6 4.741 1.763 0.111 0.477 1.000 0.800 CB 1.108 Z: 11 11.756 2.033 0.329 0.554 1.000 0.600 CB 1.305 17 residues pruned to eliminate duplicates Z: 13 9.242 1.896 0.377 0.513 0.833 0.583 CB 1.210 13 residues pruned to eliminate duplicates Z: 11 9.277 2.085 0.137 0.590 0.800 0.500 CB 1.420 11 residues pruned to eliminate duplicates Z: 12 9.582 1.952 0.115 0.617 0.909 0.545 CB 1.307 10 residues pruned to eliminate duplicates Z: 9 12.257 1.743 0.810 0.595 0.875 0.750 CB 1.434 7 residues pruned to eliminate duplicates Z: 7 11.137 1.982 0.723 0.665 0.667 0.667 O 1.714 7 residues pruned to eliminate duplicates Z: 8 13.047 1.801 0.689 0.640 1.000 0.429 O 1.422 8 residues pruned to eliminate duplicates Z: 7 11.020 1.980 0.256 0.736 1.000 0.667 O 1.464 7 residues pruned to eliminate duplicates Z: 9 8.026 1.788 0.514 0.556 0.750 0.250 O 1.324 9 residues pruned to eliminate duplicates Z: 9 8.318 1.761 0.646 0.551 0.875 0.250 CB 1.103 9 residues pruned to eliminate duplicates Z: 11 10.801 1.744 0.487 0.556 1.000 0.800 CB 1.248 10 residues pruned to eliminate duplicates Z: 6 10.114 1.826 0.474 0.709 1.000 1.000 N 1.390 6 residues pruned to eliminate duplicates Z: 9 6.823 1.735 0.494 0.383 0.875 0.500 N 1.205 9 residues pruned to eliminate duplicates Z: 10 7.178 1.758 0.395 0.472 1.000 0.444 N 1.003 10 residues pruned to eliminate duplicates Z: 6 7.865 1.886 0.182 0.596 1.000 0.800 CB 1.441 6 residues pruned to eliminate duplicates Z: 11 10.954 1.890 0.267 0.708 0.900 0.500 N 1.329 14 residues pruned to eliminate duplicates Z: 6 9.939 1.771 0.496 0.757 1.000 0.600 CB 1.335 6 residues pruned to eliminate duplicates Z: 9 10.388 2.024 0.403 0.662 0.875 0.375 CB 1.272 9 residues pruned to eliminate duplicates Z: 11 9.707 1.729 0.584 0.753 0.800 0.500 CB 1.118 11 residues pruned to eliminate duplicates Z: 8 10.695 1.924 0.755 0.813 1.000 0.857 CB 0.912 8 residues pruned to eliminate duplicates Z: 8 10.935 1.951 0.756 0.770 1.000 0.714 CB 0.950 8 residues pruned to eliminate duplicates Z: 8 12.450 1.925 0.887 0.731 1.000 0.714 CB 1.052 8 residues pruned to eliminate duplicates Z: 13 8.511 1.869 0.579 0.466 0.750 0.500 CB 1.150 13 residues pruned to eliminate duplicates Z: 10 6.462 1.851 0.697 0.311 0.778 0.222 CB 1.087 10 residues pruned to eliminate duplicates Z: 15 8.187 1.825 0.511 0.465 0.714 0.357 CB 1.151 15 residues pruned to eliminate duplicates Z: 12 8.019 1.844 0.487 0.427 0.818 0.545 CB 1.163 12 residues pruned to eliminate duplicates Z: 7 9.825 2.077 0.432 0.654 0.833 0.500 CB 1.403 6 residues pruned to eliminate duplicates Z: 8 5.699 1.876 0.282 0.659 0.857 0.571 CB 0.902 8 residues pruned to eliminate duplicates Z: 8 7.699 2.004 0.144 0.652 1.000 0.714 CB 1.102 7 residues pruned to eliminate duplicates Z: 10 12.262 1.782 0.503 0.801 1.000 0.444 CB 1.173 8 residues pruned to eliminate duplicates Z: 11 10.361 1.630 0.317 0.790 1.000 0.600 CB 1.183 20 residues pruned to eliminate duplicates Z: 10 8.055 1.634 0.363 0.791 1.000 0.556 CB 0.934 10 residues pruned to eliminate duplicates Z: 8 3.234 1.238 0.624 0.575 0.857 0.429 N 0.660 Z: 6 3.446 1.780 0.584 0.428 0.800 0.600 CB 0.736 6 residues pruned to eliminate duplicates Z: 13 9.704 1.901 0.438 0.443 0.917 0.667 CB 1.186 13 residues pruned to eliminate duplicates Z: 13 8.801 1.873 0.352 0.412 0.833 0.833 CB 1.321 13 residues pruned to eliminate duplicates Z: 13 6.165 1.796 0.100 0.295 0.917 0.417 CB 1.236 13 residues pruned to eliminate duplicates Z: 10 3.361 1.719 0.173 0.317 0.778 0.333 CB 0.874 5 residues pruned to eliminate duplicates Z: 7 2.095 1.822 0.426 0.810 1.000 0.500 CB 0.251 7 residues pruned to eliminate duplicates Z: 9 6.282 1.835 0.691 0.472 0.875 0.625 CB 0.842 8 residues pruned to eliminate duplicates Z: 8 5.445 1.621 0.099 0.881 1.000 0.714 CB 0.837 8 residues pruned to eliminate duplicates Z: 12 3.635 1.702 0.370 0.304 0.455 0.273 CB 1.287 12 residues pruned to eliminate duplicates Z: 24 11.850 1.853 0.376 0.527 0.783 0.522 CB 1.206 33 residues pruned to eliminate duplicates Z: 10 5.501 1.565 1.039 0.523 0.778 0.556 CB 0.722 10 residues pruned to eliminate duplicates Z: 16 5.493 1.750 0.642 0.237 0.667 0.267 CB 1.005 13 residues pruned to eliminate duplicates Z: 6 3.763 1.468 0.377 0.287 1.000 0.000 O 1.059 6 residues pruned to eliminate duplicates Z: 11 8.717 2.012 0.289 0.396 0.800 0.500 CB 1.483 12 residues pruned to eliminate duplicates Z: 7 6.048 1.697 0.321 0.435 1.000 0.833 CB 1.177 7 residues pruned to eliminate duplicates Z: 10 11.032 2.086 0.521 0.560 0.778 0.556 CB 1.406 11 residues pruned to eliminate duplicates Z: 8 5.678 1.537 0.131 0.455 1.000 0.571 CB 1.292 8 residues pruned to eliminate duplicates Z: 13 10.627 2.010 0.331 0.431 0.833 0.500 CB 1.479 12 residues pruned to eliminate duplicates Z: 15 18.265 2.175 0.663 0.691 0.857 0.643 CB 1.322 15 residues pruned to eliminate duplicates Z: 19 14.801 2.128 0.671 0.369 0.778 0.444 CB 1.452 25 residues pruned to eliminate duplicates Z: 13 27.431 2.197 0.636 0.804 1.000 0.917 CB 1.690 13 residues pruned to eliminate duplicates Z: 19 22.859 2.266 0.322 0.623 1.000 0.611 CB 1.600 20 residues pruned to eliminate duplicates Z: 12 24.828 2.241 0.623 0.801 1.000 0.727 CA 1.582 12 residues pruned to eliminate duplicates Z: 13 21.278 2.302 0.511 0.649 0.917 0.583 CB 1.677 13 residues pruned to eliminate duplicates Z: 23 23.246 2.154 0.640 0.550 0.864 0.591 CB 1.547 19 residues pruned to eliminate duplicates Z: 13 24.746 2.242 0.695 0.822 1.000 0.833 CB 1.421 13 residues pruned to eliminate duplicates Z: 19 12.829 2.086 0.308 0.407 0.833 0.389 CB 1.467 19 residues pruned to eliminate duplicates Z: 12 10.443 2.119 0.371 0.614 0.727 0.273 CB 1.338 12 residues pruned to eliminate duplicates Z: 17 11.248 1.954 0.513 0.485 0.750 0.562 CB 1.288 16 residues pruned to eliminate duplicates Z: 14 11.455 1.979 0.356 0.568 0.846 0.462 CB 1.310 14 residues pruned to eliminate duplicates Z: 16 9.190 2.018 0.497 0.506 0.733 0.467 CB 1.064 16 residues pruned to eliminate duplicates Z: 18 10.808 2.154 0.138 0.419 0.824 0.294 CB 1.413 18 residues pruned to eliminate duplicates Z: 21 13.848 2.152 0.410 0.546 0.800 0.700 CB 1.220 21 residues pruned to eliminate duplicates Z: 17 16.775 2.211 0.635 0.533 0.812 0.438 CB 1.383 17 residues pruned to eliminate duplicates Z: 19 12.025 2.015 0.554 0.472 0.778 0.444 CB 1.197 19 residues pruned to eliminate duplicates Z: 16 13.724 2.119 0.427 0.562 0.933 0.733 CB 1.182 16 residues pruned to eliminate duplicates Z: 22 12.927 2.079 0.436 0.470 0.857 0.571 CB 1.136 23 residues pruned to eliminate duplicates Z: 9 8.640 1.782 0.677 0.771 0.875 0.500 CB 0.919 9 residues pruned to eliminate duplicates Z: 8 6.453 1.887 0.046 0.331 1.000 0.571 CB 1.486 6 residues pruned to eliminate duplicates Z: 6 5.183 1.577 0.249 0.769 0.800 0.600 N 1.159 6 residues pruned to eliminate duplicates Z: 7 5.160 1.469 0.348 0.724 1.000 0.667 CB 0.869 7 residues pruned to eliminate duplicates Z: 9 7.956 1.786 0.303 0.759 0.875 0.375 CB 1.097 8 residues pruned to eliminate duplicates Z: 10 7.048 1.641 1.027 0.628 0.667 0.444 CB 0.939 8 residues pruned to eliminate duplicates Z: 10 11.908 1.759 0.738 0.748 1.000 0.667 CB 1.040 11 residues pruned to eliminate duplicates Z: 7 5.375 1.770 0.407 0.548 0.833 0.333 CB 1.009 6 residues pruned to eliminate duplicates Z: 6 3.737 1.855 0.124 0.511 0.800 0.400 CB 0.991 6 residues pruned to eliminate duplicates Z: 7 4.772 1.774 0.225 0.356 1.000 0.333 CB 1.048 7 residues pruned to eliminate duplicates Z: 16 5.541 1.496 0.425 0.341 0.800 0.600 CB 0.997 Z: 9 4.318 1.711 0.465 0.281 0.625 0.500 CA 1.247 10 residues pruned to eliminate duplicates Z: 6 4.767 1.637 0.660 0.747 0.800 0.800 CB 0.786 6 residues pruned to eliminate duplicates Z: 11 8.038 1.774 0.585 0.400 0.800 0.600 CB 1.255 26 residues pruned to eliminate duplicates Z: 10 10.260 1.883 0.325 0.669 0.889 0.778 CB 1.319 10 residues pruned to eliminate duplicates Z: 12 11.524 1.805 0.460 0.592 0.909 0.364 N 1.327 12 residues pruned to eliminate duplicates Z: 13 10.479 1.710 0.524 0.567 0.833 0.417 N 1.306 13 residues pruned to eliminate duplicates Z: 7 4.131 1.852 -0.220 0.621 0.833 0.167 CB 1.250 7 residues pruned to eliminate duplicates Z: 12 5.716 1.679 0.560 0.349 0.636 0.273 N 1.218 12 residues pruned to eliminate duplicates Z: 11 5.891 1.624 0.409 0.396 0.700 0.400 O 1.298 11 residues pruned to eliminate duplicates 236 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 6 D: 8 E: 11 F: 6 G: 11 H: 9 I: 6 J: 18 K: 9 L: 13 M: 9 N: 11 O: 11 P: 10 Q: 24 R: 13 S: 22 T: 11 U: 13 CC for partial structure against native data = 11.86 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.505, Connect. = 0.687 for dens.mod. cycle 1 = 0.300, Contrast = 0.570, Connect. = 0.701 for dens.mod. cycle 2 = 0.300, Contrast = 0.592, Connect. = 0.730 for dens.mod. cycle 3 = 0.300, Contrast = 0.580, Connect. = 0.737 for dens.mod. cycle 4 = 0.300, Contrast = 0.573, Connect. = 0.743 for dens.mod. cycle 5 = 0.300, Contrast = 0.568, Connect. = 0.747 for dens.mod. cycle 6 = 0.300, Contrast = 0.565, Connect. = 0.751 for dens.mod. cycle 7 = 0.300, Contrast = 0.563, Connect. = 0.753 for dens.mod. cycle 8 = 0.300, Contrast = 0.561, Connect. = 0.756 for dens.mod. cycle 9 = 0.300, Contrast = 0.559, Connect. = 0.757 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3171 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 646 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 5.649 1.706 0.318 0.330 0.857 0.429 O 1.335 B: 12 17.005 2.297 0.203 0.838 1.000 0.909 CB 1.388 C: 8 5.917 1.982 0.311 0.376 0.857 0.571 CB 1.147 7 residues pruned to eliminate duplicates D: 11 21.750 2.224 0.487 0.857 0.900 0.900 CB 1.702 11 residues pruned to eliminate duplicates E: 12 13.274 2.296 0.317 0.740 0.818 0.727 CB 1.305 12 residues pruned to eliminate duplicates F: 11 5.882 1.958 0.080 0.424 0.700 0.400 CB 1.360 G: 18 7.121 1.692 0.366 0.376 0.706 0.471 N 1.209 11 residues pruned to eliminate duplicates H: 13 7.022 1.595 0.244 0.485 0.833 0.417 CB 1.245 I: 16 15.014 1.732 0.676 0.900 0.933 0.600 CB 1.023 7 residues pruned to eliminate duplicates J: 11 11.668 1.940 0.456 0.569 0.900 0.600 CB 1.357 K: 11 10.192 1.913 0.372 0.459 0.900 0.800 CB 1.422 11 residues pruned to eliminate duplicates L: 9 4.928 1.670 0.694 0.315 0.625 0.500 CB 1.208 M: 10 7.960 1.546 1.204 0.811 0.778 0.444 CB 0.764 9 residues pruned to eliminate duplicates N: 9 9.341 1.951 0.258 0.566 0.875 0.625 CB 1.443 O: 7 10.497 1.872 0.525 0.810 0.833 0.667 O 1.375 P: 6 3.930 1.794 0.359 0.300 0.800 0.600 CB 1.127 6 residues pruned to eliminate duplicates Q: 9 3.648 1.799 0.775 0.382 0.625 0.250 CB 0.733 R: 9 4.962 1.818 0.229 0.333 0.750 0.375 CB 1.257 9 residues pruned to eliminate duplicates S: 13 10.207 1.635 0.340 0.749 0.917 0.667 CB 1.174 T: 8 4.386 1.846 0.144 0.382 0.857 0.429 CB 1.038 U: 12 7.659 1.862 0.316 0.393 0.818 0.545 CB 1.289 14 residues pruned to eliminate duplicates V: 10 8.271 1.805 0.428 0.656 0.889 0.778 O 1.041 W: 6 6.208 1.578 0.095 0.748 1.000 0.800 CB 1.288 X: 10 8.720 1.795 0.293 0.562 1.000 0.667 CB 1.179 10 residues pruned to eliminate duplicates Y: 8 7.611 1.875 0.185 0.711 0.857 0.714 CB 1.248 Z: 11 10.091 2.015 0.078 0.556 0.900 0.500 CB 1.545 Z: 10 22.862 2.389 0.491 0.816 1.000 0.889 CB 1.625 10 residues pruned to eliminate duplicates Z: 7 5.564 1.871 0.357 0.561 0.667 0.667 CB 1.264 6 residues pruned to eliminate duplicates Z: 12 7.287 1.984 0.283 0.426 0.818 0.545 CB 1.140 12 residues pruned to eliminate duplicates Z: 11 7.046 1.981 0.556 0.669 0.600 0.200 CB 1.030 Z: 7 5.168 1.777 0.277 0.793 0.833 0.833 CB 0.863 Z: 8 9.765 1.808 0.445 0.621 1.000 0.286 CB 1.261 Z: 11 17.447 2.318 0.385 0.802 0.900 0.700 CB 1.466 11 residues pruned to eliminate duplicates Z: 9 5.827 1.772 0.670 0.463 0.625 0.500 CB 1.156 Z: 9 4.483 1.769 -0.098 0.481 0.875 0.500 N 1.157 6 1.834 1.605 0.206 0.294 0.600 0.400 CB 0.889 ? Z: 6 4.831 1.664 0.147 0.627 0.800 0.400 CB 1.255 Z: 6 7.191 2.161 0.221 0.483 1.000 0.600 CB 1.240 6 residues pruned to eliminate duplicates Z: 6 4.189 1.804 0.225 0.700 1.000 0.600 CB 0.707 4 residues pruned to eliminate duplicates Z: 8 2.895 1.439 0.318 0.322 0.857 0.571 CB 0.819 Z: 8 7.971 2.047 -0.066 0.749 1.000 0.714 CB 1.262 9 residues pruned to eliminate duplicates Z: 9 10.267 1.898 0.590 0.527 0.750 0.750 CB 1.562 9 residues pruned to eliminate duplicates Z: 11 5.591 1.839 0.257 0.335 0.800 0.400 CB 1.145 18 residues pruned to eliminate duplicates Z: 7 5.127 1.827 0.160 0.653 0.833 0.667 CB 1.028 Z: 6 3.822 1.955 0.309 0.618 0.800 0.600 CB 0.747 Z: 9 10.180 1.878 0.422 0.415 1.000 0.500 CB 1.473 9 residues pruned to eliminate duplicates Z: 6 7.229 1.957 0.478 0.717 1.000 0.600 CB 0.918 6 residues pruned to eliminate duplicates Z: 11 3.995 1.606 0.185 0.342 0.800 0.400 CB 0.985 Z: 6 3.033 2.070 0.089 0.100 0.800 0.600 CB 1.254 Z: 7 5.464 1.966 0.268 0.365 1.000 0.333 CB 1.034 Z: 8 6.163 1.918 -0.034 0.418 0.857 0.286 CB 1.598 Z: 7 5.434 1.936 -0.077 0.588 1.000 0.333 CB 1.142 Z: 7 7.456 1.521 0.509 0.684 1.000 0.500 N 1.121 Z: 10 7.566 1.939 0.187 0.450 0.889 0.667 CB 1.298 14 residues pruned to eliminate duplicates Z: 7 7.255 1.757 0.448 0.647 0.833 0.500 CB 1.219 Z: 8 5.589 1.774 0.932 0.331 0.714 0.571 CB 1.039 7 residues pruned to eliminate duplicates Z: 8 5.207 1.742 0.267 0.411 0.857 0.571 CB 1.142 7 residues pruned to eliminate duplicates Z: 6 4.574 1.894 0.142 0.610 1.000 0.400 CB 0.852 6 residues pruned to eliminate duplicates Z: 9 4.719 1.730 0.378 0.285 0.625 0.250 N 1.426 Z: 7 5.162 1.675 1.109 0.675 0.833 0.500 CB 0.609 7 residues pruned to eliminate duplicates Z: 8 5.855 1.782 0.625 0.390 0.714 0.571 CB 1.202 Z: 10 3.220 1.548 0.428 0.403 0.556 0.222 N 0.968 Z: 7 3.863 1.655 0.173 0.507 1.000 0.500 CB 0.806 Z: 8 14.445 1.751 0.914 0.811 1.000 0.857 CB 1.243 7 residues pruned to eliminate duplicates Z: 6 9.645 1.586 0.579 0.749 1.000 0.400 N 1.379 Z: 14 5.697 1.655 0.272 0.364 0.769 0.308 CB 1.129 8 residues pruned to eliminate duplicates 8 1.530 1.433 -0.225 0.534 0.571 0.286 CB 0.881 ? Z: 6 6.141 1.528 0.491 0.760 0.800 0.600 O 1.195 6 residues pruned to eliminate duplicates Z: 9 11.574 1.657 0.615 0.806 0.875 0.375 N 1.339 6 residues pruned to eliminate duplicates Z: 11 5.075 1.572 0.671 0.294 0.600 0.400 O 1.282 Z: 7 8.899 1.326 0.910 0.864 1.000 0.667 CB 1.052 Z: 7 6.711 1.423 0.692 0.814 1.000 0.500 CB 0.866 Z: 9 3.783 1.507 0.402 0.356 0.750 0.500 CB 0.985 Z: 7 2.530 1.208 0.516 0.563 0.833 0.333 CB 0.637 Z: 8 2.460 1.492 0.265 0.334 0.714 0.429 CB 0.827 Z: 11 5.213 1.714 0.250 0.582 0.900 0.600 CB 0.790 7 residues pruned to eliminate duplicates Z: 12 10.961 1.910 0.268 0.540 1.000 0.545 CB 1.311 12 residues pruned to eliminate duplicates Z: 9 5.534 1.880 -0.092 0.608 1.000 0.875 CB 1.034 9 residues pruned to eliminate duplicates Z: 15 5.712 1.844 0.154 0.344 0.714 0.357 CB 1.190 15 residues pruned to eliminate duplicates 6 1.104 1.344 -0.052 0.290 0.600 0.400 CB 0.817 ? Z: 6 4.709 1.768 0.412 0.616 0.800 0.800 CB 0.945 Z: 6 3.421 1.383 0.090 0.717 0.800 0.400 N 1.042 Z: 6 4.118 1.614 0.023 0.781 1.000 0.600 CB 0.870 Z: 6 4.341 1.811 0.147 0.649 0.800 0.600 CB 1.017 Z: 13 9.876 1.753 0.233 0.571 1.000 0.667 CB 1.232 11 residues pruned to eliminate duplicates Z: 6 2.327 1.806 0.049 0.162 0.600 0.200 CB 1.384 Z: 12 5.080 1.810 0.536 0.359 0.636 0.273 CB 1.008 6 residues pruned to eliminate duplicates Z: 7 4.240 1.858 -0.035 0.286 0.833 0.667 CB 1.473 7 residues pruned to eliminate duplicates Z: 11 20.158 2.255 0.417 0.881 1.000 0.700 CB 1.444 11 residues pruned to eliminate duplicates Z: 9 7.765 1.702 0.185 0.548 1.000 0.750 O 1.299 8 residues pruned to eliminate duplicates Z: 6 2.777 1.662 0.097 0.344 0.800 0.400 CB 1.009 Z: 8 6.282 1.711 0.340 0.458 0.857 0.429 CB 1.261 Z: 16 20.070 2.136 0.598 0.584 0.933 0.800 CB 1.501 16 residues pruned to eliminate duplicates Z: 8 4.441 1.740 0.074 0.502 1.000 0.571 CB 0.897 Z: 6 2.655 1.608 0.220 0.499 0.800 0.800 CB 0.757 Z: 7 3.520 1.910 0.160 0.362 0.667 0.333 CB 1.129 Z: 10 2.043 1.237 0.557 0.220 0.778 0.556 CB 0.631 Z: 8 4.155 1.707 0.377 0.287 0.714 0.571 CB 1.188 Z: 7 6.199 1.409 0.527 0.473 1.000 0.833 N 1.209 Z: 6 2.074 1.180 0.054 0.349 1.000 0.600 O 0.877 Z: 9 6.007 1.672 0.517 0.352 0.875 0.625 CB 1.122 6 residues pruned to eliminate duplicates Z: 9 4.253 1.476 0.655 0.382 0.750 0.250 N 0.930 Z: 11 5.513 1.774 0.375 0.353 0.900 0.300 CB 0.930 Z: 14 9.560 1.854 0.356 0.576 0.692 0.462 CB 1.416 12 residues pruned to eliminate duplicates Z: 7 5.783 1.637 0.568 0.386 0.833 0.333 N 1.246 7 residues pruned to eliminate duplicates Z: 7 2.500 1.291 0.393 0.250 1.000 0.500 CB 0.757 Z: 12 10.261 1.869 0.502 0.536 0.909 0.455 CB 1.170 11 residues pruned to eliminate duplicates Z: 12 4.425 1.786 -0.144 0.443 1.000 0.727 CB 0.925 22 residues pruned to eliminate duplicates Z: 7 4.654 1.844 0.656 0.267 0.667 0.167 CB 1.216 7 residues pruned to eliminate duplicates Z: 7 2.638 1.540 0.445 0.156 0.667 0.500 CB 1.106 Z: 7 2.091 1.632 -0.155 0.371 0.833 0.333 CB 0.853 Z: 8 4.426 1.451 0.222 0.568 0.857 0.714 CB 1.031 Z: 8 2.938 1.637 0.279 0.355 0.571 0.571 CB 1.086 7 residues pruned to eliminate duplicates Z: 8 4.095 1.664 0.358 0.267 1.000 0.286 N 0.893 Z: 7 2.270 1.398 0.473 0.293 0.667 0.333 CB 0.851 Z: 10 7.986 1.978 0.108 0.421 0.889 0.556 CB 1.485 10 residues pruned to eliminate duplicates 7 1.920 1.273 0.518 0.298 0.500 0.333 O 1.017 ? Z: 8 4.170 1.512 0.143 0.465 0.857 0.429 CB 1.103 Z: 16 9.495 1.843 0.366 0.734 0.867 0.533 CB 0.910 13 residues pruned to eliminate duplicates Z: 6 8.901 1.536 0.726 0.601 1.000 0.800 O 1.364 Z: 8 2.441 1.691 0.604 0.165 0.571 0.571 CB 0.894 Z: 8 5.238 1.519 0.250 0.608 0.857 0.429 CB 1.098 Z: 7 4.961 1.289 1.275 0.716 0.667 0.500 CB 0.852 Z: 10 3.193 1.578 0.120 0.236 0.667 0.222 CB 1.227 10 residues pruned to eliminate duplicates Z: 9 3.413 1.578 0.157 0.422 0.625 0.500 CB 1.147 9 residues pruned to eliminate duplicates Z: 8 2.721 1.391 0.122 0.289 1.000 0.714 CB 0.835 Z: 8 3.428 1.559 0.560 0.246 0.571 0.286 O 1.250 Z: 17 8.179 1.821 0.298 0.358 0.812 0.562 CB 1.242 10 residues pruned to eliminate duplicates Z: 6 2.574 1.593 0.133 0.336 0.800 0.600 CB 0.954 Z: 9 6.635 1.907 0.005 0.598 1.000 0.875 CB 1.114 10 residues pruned to eliminate duplicates Z: 14 11.145 1.877 0.463 0.446 0.846 0.308 CB 1.408 12 residues pruned to eliminate duplicates 8 1.653 1.485 0.758 0.130 0.429 0.143 CB 0.886 ? Z: 12 7.362 1.663 0.464 0.493 0.909 0.364 CB 1.010 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 8.068 1.864 0.148 0.596 1.000 0.400 O 1.538 6 residues pruned to eliminate duplicates Z: 6 5.131 1.726 -0.127 0.838 1.000 0.800 O 1.138 5 residues pruned to eliminate duplicates Z: 7 5.377 1.730 0.253 0.630 0.833 0.500 N 1.075 7 residues pruned to eliminate duplicates Z: 8 5.531 1.685 0.283 0.562 0.857 0.429 N 1.062 7 residues pruned to eliminate duplicates Z: 8 2.757 1.462 -0.068 0.416 0.714 0.429 CB 1.168 5 residues pruned to eliminate duplicates Z: 7 8.450 1.450 0.517 0.845 1.000 0.500 N 1.166 7 residues pruned to eliminate duplicates Z: 7 7.558 1.430 0.347 0.825 1.000 0.667 O 1.208 7 residues pruned to eliminate duplicates 6 1.943 1.507 0.461 0.141 0.800 0.200 CB 0.770 ? Z: 9 7.495 1.770 0.313 0.743 0.875 0.500 CB 1.048 8 residues pruned to eliminate duplicates Z: 9 11.309 1.719 0.322 0.741 1.000 0.625 O 1.418 8 residues pruned to eliminate duplicates Z: 7 8.286 1.907 0.363 0.623 0.833 0.500 O 1.390 7 residues pruned to eliminate duplicates Z: 10 8.593 1.769 0.560 0.432 0.778 0.333 O 1.432 10 residues pruned to eliminate duplicates Z: 7 7.156 1.950 0.464 0.565 0.667 0.500 CB 1.441 7 residues pruned to eliminate duplicates Z: 8 11.207 1.733 0.867 0.596 0.857 0.571 O 1.393 8 residues pruned to eliminate duplicates Z: 9 13.089 1.704 0.559 0.798 1.000 0.875 O 1.342 8 residues pruned to eliminate duplicates Z: 11 12.505 1.639 0.514 0.712 1.000 0.600 O 1.314 10 residues pruned to eliminate duplicates Z: 8 5.551 1.412 0.649 0.674 0.857 0.571 CB 0.895 7 residues pruned to eliminate duplicates Z: 6 9.856 1.769 0.479 0.742 1.000 1.000 CB 1.356 15 residues pruned to eliminate duplicates Z: 6 9.049 1.798 0.387 0.693 1.000 0.800 CB 1.360 7 residues pruned to eliminate duplicates Z: 6 9.578 1.812 0.311 0.701 1.000 0.400 N 1.502 6 residues pruned to eliminate duplicates Z: 7 4.260 2.024 0.459 0.353 0.500 0.333 CB 1.382 8 residues pruned to eliminate duplicates Z: 8 4.959 1.654 0.367 0.676 0.571 0.143 CB 1.234 Z: 11 4.145 1.624 0.274 0.711 0.600 0.400 CB 0.872 16 residues pruned to eliminate duplicates Z: 14 9.670 1.757 0.463 0.779 0.769 0.385 CB 1.060 14 residues pruned to eliminate duplicates Z: 11 7.665 1.881 0.220 0.615 0.900 0.400 CB 1.053 11 residues pruned to eliminate duplicates Z: 12 5.762 1.781 0.484 0.368 0.818 0.364 CB 0.926 12 residues pruned to eliminate duplicates Z: 13 5.404 1.720 0.500 0.329 0.750 0.333 CB 0.973 13 residues pruned to eliminate duplicates Z: 9 3.645 1.882 0.361 0.309 0.750 0.250 CB 0.829 9 residues pruned to eliminate duplicates Z: 8 7.669 1.926 0.652 0.328 0.857 0.286 CB 1.283 8 residues pruned to eliminate duplicates Z: 11 7.637 1.837 0.064 0.699 1.000 0.600 CB 1.031 11 residues pruned to eliminate duplicates Z: 13 9.110 1.913 0.335 0.633 0.750 0.500 CB 1.212 13 residues pruned to eliminate duplicates Z: 8 7.654 1.831 0.187 0.591 1.000 0.286 CB 1.220 8 residues pruned to eliminate duplicates Z: 6 8.359 1.784 0.459 0.737 1.000 0.600 CB 1.162 Z: 11 4.947 1.807 0.094 0.598 0.800 0.500 CB 0.902 11 residues pruned to eliminate duplicates Z: 9 7.827 1.849 0.123 0.530 1.000 0.625 CB 1.293 9 residues pruned to eliminate duplicates Z: 8 4.823 1.913 0.212 0.263 0.714 0.286 CB 1.443 8 residues pruned to eliminate duplicates Z: 9 5.322 1.931 0.079 0.437 0.750 0.375 CB 1.285 9 residues pruned to eliminate duplicates Z: 16 8.725 1.709 0.246 0.457 0.933 0.533 CB 1.183 8 residues pruned to eliminate duplicates Z: 6 6.859 1.652 0.440 0.675 1.000 1.000 CB 1.097 6 residues pruned to eliminate duplicates Z: 9 7.973 1.886 0.231 0.596 0.875 0.500 CB 1.266 9 residues pruned to eliminate duplicates Z: 13 12.234 1.928 0.154 0.557 0.917 0.583 CB 1.637 12 residues pruned to eliminate duplicates Z: 7 4.609 1.607 0.428 0.426 0.833 0.500 CB 1.063 7 residues pruned to eliminate duplicates Z: 13 9.239 1.985 0.421 0.478 0.750 0.333 CB 1.289 13 residues pruned to eliminate duplicates Z: 13 10.981 1.871 0.402 0.493 0.833 0.250 N 1.461 13 residues pruned to eliminate duplicates Z: 12 8.113 1.908 0.029 0.440 0.818 0.364 O 1.620 12 residues pruned to eliminate duplicates Z: 13 11.907 1.929 0.619 0.493 0.833 0.333 N 1.330 13 residues pruned to eliminate duplicates Z: 14 8.948 1.906 0.233 0.460 0.769 0.308 CB 1.430 14 residues pruned to eliminate duplicates Z: 14 10.742 1.952 0.228 0.541 0.846 0.615 CB 1.411 14 residues pruned to eliminate duplicates Z: 14 8.809 1.885 0.303 0.493 0.692 0.385 CB 1.447 14 residues pruned to eliminate duplicates Z: 13 12.723 1.935 0.283 0.534 0.917 0.500 CB 1.560 13 residues pruned to eliminate duplicates Z: 7 11.704 1.795 0.896 0.746 0.833 0.333 O 1.352 6 residues pruned to eliminate duplicates Z: 8 13.797 1.765 0.918 0.656 1.000 0.571 O 1.333 8 residues pruned to eliminate duplicates Z: 7 11.143 1.927 0.643 0.596 0.833 0.667 N 1.573 7 residues pruned to eliminate duplicates Z: 6 12.037 2.025 0.631 0.735 1.000 0.800 N 1.320 6 residues pruned to eliminate duplicates Z: 6 2.463 1.612 0.421 0.300 0.600 0.200 O 1.001 Z: 8 11.967 1.837 0.569 0.674 1.000 0.429 O 1.336 14 residues pruned to eliminate duplicates Z: 8 9.314 1.811 0.722 0.630 0.857 0.429 CB 1.165 8 residues pruned to eliminate duplicates Z: 6 4.116 1.716 0.715 0.296 0.800 0.400 N 0.983 Z: 9 10.002 1.782 0.590 0.608 1.000 0.625 N 1.126 12 residues pruned to eliminate duplicates Z: 7 10.756 1.859 0.862 0.688 1.000 0.667 CB 1.069 7 residues pruned to eliminate duplicates Z: 7 9.132 1.748 0.681 0.616 1.000 1.000 CB 1.137 7 residues pruned to eliminate duplicates Z: 12 6.109 1.656 0.379 0.368 0.818 0.545 N 1.135 12 residues pruned to eliminate duplicates Z: 9 8.501 1.790 0.579 0.421 0.875 0.500 CB 1.320 9 residues pruned to eliminate duplicates Z: 6 6.784 1.842 0.546 0.474 0.800 0.600 N 1.368 6 residues pruned to eliminate duplicates Z: 6 3.200 1.782 0.166 0.216 0.800 0.200 CB 1.201 6 residues pruned to eliminate duplicates 7 1.884 1.685 0.539 0.238 0.500 0.333 N 0.804 ? Z: 8 5.739 1.840 0.021 0.468 0.857 0.571 N 1.392 Z: 9 10.944 1.968 0.336 0.813 0.875 0.375 CB 1.281 14 residues pruned to eliminate duplicates Z: 11 9.001 1.770 0.458 0.739 0.800 0.600 CB 1.114 12 residues pruned to eliminate duplicates Z: 8 11.401 1.893 0.918 0.679 1.000 1.000 CB 1.007 8 residues pruned to eliminate duplicates Z: 7 8.910 1.991 0.570 0.440 0.833 0.333 CB 1.486 7 residues pruned to eliminate duplicates Z: 10 6.500 1.845 0.520 0.372 0.778 0.333 CB 1.139 10 residues pruned to eliminate duplicates Z: 7 6.669 2.005 0.557 0.416 0.833 0.500 N 1.143 7 residues pruned to eliminate duplicates Z: 7 11.084 2.004 0.548 0.751 1.000 0.667 CB 1.166 7 residues pruned to eliminate duplicates Z: 6 11.171 2.216 0.163 0.760 1.000 0.600 CB 1.538 Z: 8 9.312 1.873 0.176 0.679 1.000 0.571 CB 1.355 6 residues pruned to eliminate duplicates Z: 9 9.258 1.858 0.313 0.740 0.875 0.500 CB 1.236 7 residues pruned to eliminate duplicates Z: 9 10.989 1.861 0.352 0.818 0.875 0.375 O 1.339 10 residues pruned to eliminate duplicates Z: 8 10.199 1.837 0.431 0.761 0.857 0.429 CB 1.358 8 residues pruned to eliminate duplicates Z: 10 9.965 1.801 0.333 0.814 0.778 0.444 CB 1.353 8 residues pruned to eliminate duplicates Z: 11 11.607 1.846 0.361 0.816 0.900 0.500 CB 1.233 11 residues pruned to eliminate duplicates Z: 8 6.914 1.699 0.478 0.300 1.000 0.286 CB 1.300 8 residues pruned to eliminate duplicates Z: 11 11.575 2.024 0.271 0.491 1.000 0.600 CB 1.435 12 residues pruned to eliminate duplicates Z: 10 5.311 1.779 0.532 0.524 0.778 0.333 CB 0.815 Z: 8 2.856 1.700 0.490 0.786 0.857 0.714 CB 0.387 20 residues pruned to eliminate duplicates Z: 7 2.309 1.745 0.480 0.788 0.833 0.500 CB 0.340 7 residues pruned to eliminate duplicates Z: 10 6.037 1.579 0.387 0.318 0.889 0.444 N 1.263 6 residues pruned to eliminate duplicates Z: 7 6.107 1.879 0.517 0.535 1.000 0.833 CB 0.845 11 residues pruned to eliminate duplicates Z: 8 6.066 1.650 0.475 0.598 1.000 0.857 CB 0.858 8 residues pruned to eliminate duplicates Z: 13 7.211 1.751 0.551 0.558 0.917 0.417 CB 0.790 12 residues pruned to eliminate duplicates Z: 6 3.896 1.512 0.506 0.365 0.800 0.600 CA 1.106 Z: 6 4.591 1.614 0.088 0.528 1.000 0.600 N 1.138 6 residues pruned to eliminate duplicates Z: 11 6.213 1.962 0.113 0.439 0.700 0.400 CB 1.369 17 residues pruned to eliminate duplicates Z: 6 6.722 1.939 0.162 0.436 1.000 0.600 O 1.425 6 residues pruned to eliminate duplicates Z: 13 8.879 1.924 0.429 0.416 0.750 0.750 CB 1.356 13 residues pruned to eliminate duplicates Z: 12 9.127 1.900 0.365 0.464 0.727 0.636 CB 1.513 12 residues pruned to eliminate duplicates Z: 15 11.924 2.109 0.442 0.395 0.857 0.429 CB 1.365 15 residues pruned to eliminate duplicates Z: 17 16.429 2.262 0.436 0.441 0.875 0.500 CB 1.536 17 residues pruned to eliminate duplicates Z: 19 13.892 2.015 0.636 0.379 0.833 0.278 CB 1.356 19 residues pruned to eliminate duplicates Z: 18 20.807 2.309 0.425 0.673 0.941 0.588 CB 1.389 18 residues pruned to eliminate duplicates Z: 12 23.542 2.361 0.568 0.833 1.000 0.909 CB 1.438 12 residues pruned to eliminate duplicates Z: 21 20.093 2.181 0.609 0.587 0.900 0.500 CB 1.308 32 residues pruned to eliminate duplicates Z: 12 25.803 2.364 0.787 0.822 1.000 0.909 CB 1.393 12 residues pruned to eliminate duplicates Z: 18 14.540 2.216 0.395 0.572 0.882 0.588 CB 1.206 18 residues pruned to eliminate duplicates Z: 14 13.543 2.190 0.486 0.451 0.846 0.615 CB 1.435 14 residues pruned to eliminate duplicates Z: 11 5.760 2.112 0.345 0.542 0.900 0.600 CB 0.684 11 residues pruned to eliminate duplicates Z: 20 18.130 2.180 0.575 0.662 0.895 0.632 CB 1.165 18 residues pruned to eliminate duplicates Z: 18 20.406 2.265 0.369 0.724 0.941 0.824 CB 1.386 18 residues pruned to eliminate duplicates Z: 17 14.641 1.979 0.451 0.652 0.938 0.625 CB 1.180 15 residues pruned to eliminate duplicates Z: 10 6.905 1.425 0.751 0.801 0.778 0.778 CB 0.912 10 residues pruned to eliminate duplicates Z: 18 21.087 2.229 0.517 0.581 0.941 0.647 CB 1.487 18 residues pruned to eliminate duplicates Z: 17 11.360 1.894 0.551 0.607 0.750 0.375 CB 1.165 17 residues pruned to eliminate duplicates Z: 25 16.068 2.048 0.446 0.551 0.792 0.417 CB 1.330 25 residues pruned to eliminate duplicates Z: 21 14.059 2.032 0.561 0.471 0.850 0.350 CB 1.201 21 residues pruned to eliminate duplicates Z: 15 11.083 1.900 0.690 0.560 0.857 0.571 CB 1.015 15 residues pruned to eliminate duplicates Z: 8 5.521 1.791 0.368 0.265 0.857 0.429 N 1.299 Z: 7 3.950 1.419 0.797 0.497 0.833 0.500 CB 0.761 7 residues pruned to eliminate duplicates Z: 10 10.170 1.648 0.953 0.544 0.889 0.444 CB 1.135 7 residues pruned to eliminate duplicates Z: 8 7.311 1.665 0.634 0.682 1.000 0.714 CB 0.859 8 residues pruned to eliminate duplicates Z: 10 6.272 1.550 0.519 0.418 0.889 0.222 CB 1.088 10 residues pruned to eliminate duplicates Z: 9 4.652 1.652 0.686 0.269 0.750 0.250 CB 1.024 9 residues pruned to eliminate duplicates Z: 7 2.421 1.423 0.536 0.346 0.833 0.333 CB 0.642 7 residues pruned to eliminate duplicates Z: 7 3.745 1.722 0.524 0.385 0.833 0.500 CB 0.790 7 residues pruned to eliminate duplicates Z: 7 5.132 1.847 0.197 0.549 0.833 0.500 CB 1.083 6 residues pruned to eliminate duplicates Z: 6 6.445 1.602 0.820 0.589 0.800 0.400 N 1.135 6 residues pruned to eliminate duplicates Z: 10 4.972 1.632 0.426 0.507 0.778 0.333 CB 0.909 10 residues pruned to eliminate duplicates Z: 9 6.159 1.668 0.402 0.586 0.875 0.500 N 0.980 9 residues pruned to eliminate duplicates Z: 11 5.618 1.812 0.045 0.532 0.900 0.500 CB 1.010 11 residues pruned to eliminate duplicates Z: 8 4.556 1.754 0.092 0.499 0.714 0.429 CB 1.260 Z: 8 4.201 1.638 -0.075 0.712 1.000 0.714 CB 0.865 6 residues pruned to eliminate duplicates Z: 6 4.143 1.959 0.409 0.396 0.600 0.000 N 1.248 6 residues pruned to eliminate duplicates 243 residues left after pruning, divided into chains as follows: A: 10 B: 8 C: 9 D: 6 E: 6 F: 12 G: 8 H: 8 I: 8 J: 7 K: 12 L: 9 M: 17 N: 13 O: 15 P: 9 Q: 10 R: 10 S: 11 T: 12 U: 23 V: 10 W: 10 CC for partial structure against native data = 13.49 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.492, Connect. = 0.686 for dens.mod. cycle 1 = 0.300, Contrast = 0.554, Connect. = 0.700 for dens.mod. cycle 2 = 0.300, Contrast = 0.579, Connect. = 0.728 for dens.mod. cycle 3 = 0.300, Contrast = 0.570, Connect. = 0.735 for dens.mod. cycle 4 = 0.300, Contrast = 0.564, Connect. = 0.741 for dens.mod. cycle 5 = 0.300, Contrast = 0.561, Connect. = 0.745 for dens.mod. cycle 6 = 0.300, Contrast = 0.558, Connect. = 0.749 for dens.mod. cycle 7 = 0.300, Contrast = 0.556, Connect. = 0.752 for dens.mod. cycle 8 = 0.300, Contrast = 0.555, Connect. = 0.754 for dens.mod. cycle 9 = 0.300, Contrast = 0.554, Connect. = 0.756 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3199 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 681 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 22.762 2.139 0.863 0.828 1.000 0.750 CB 1.242 B: 7 3.562 2.062 0.061 0.602 0.833 0.833 CB 0.724 C: 12 20.116 2.248 0.539 0.843 1.000 0.818 CB 1.305 12 residues pruned to eliminate duplicates D: 9 8.022 1.985 0.078 0.621 0.875 0.750 CB 1.351 E: 6 4.814 1.884 0.243 0.405 0.800 0.600 O 1.269 F: 6 8.317 1.845 0.563 0.781 0.800 0.600 CB 1.259 G: 12 6.353 1.739 0.380 0.342 0.727 0.364 N 1.303 H: 6 4.681 1.908 0.584 0.757 0.800 0.800 CB 0.689 6 residues pruned to eliminate duplicates I: 8 11.013 2.146 0.345 0.496 0.857 0.571 CB 1.690 J: 12 9.187 1.467 0.582 0.603 0.909 0.364 CB 1.191 K: 6 10.557 1.681 0.583 0.718 1.000 0.800 CB 1.456 L: 11 11.271 1.821 0.536 0.787 0.900 0.500 CB 1.100 8 residues pruned to eliminate duplicates M: 10 6.042 1.942 0.256 0.360 0.889 0.333 CB 1.079 N: 8 8.270 2.065 0.148 0.446 0.857 0.714 CB 1.626 10 residues pruned to eliminate duplicates O: 7 4.680 1.789 0.571 0.377 0.667 0.333 CB 1.162 P: 7 7.219 1.974 0.495 0.451 0.667 0.500 CB 1.575 Q: 12 11.710 1.919 0.427 0.477 0.909 0.636 CB 1.451 9 residues pruned to eliminate duplicates R: 9 7.901 1.778 0.356 0.562 0.750 0.625 N 1.455 S: 10 11.202 2.015 0.583 0.489 0.889 0.556 CB 1.332 10 residues pruned to eliminate duplicates T: 10 7.857 1.826 -0.061 0.753 1.000 0.889 CB 1.218 U: 12 13.665 2.053 0.302 0.729 0.818 0.636 CB 1.532 12 residues pruned to eliminate duplicates V: 6 9.544 1.929 0.141 0.877 1.000 1.000 CB 1.408 W: 6 6.061 1.709 0.593 0.473 0.800 0.800 CB 1.279 6 residues pruned to eliminate duplicates X: 10 6.175 1.932 -0.102 0.399 0.889 0.667 CB 1.485 10 residues pruned to eliminate duplicates Y: 11 6.714 2.041 0.377 0.470 0.800 0.500 CB 0.973 7 residues pruned to eliminate duplicates Z: 6 8.509 1.617 1.086 0.670 0.800 0.600 CA 1.205 Z: 15 9.744 1.857 0.345 0.315 0.929 0.429 CB 1.378 15 residues pruned to eliminate duplicates Z: 9 4.793 1.814 0.075 0.315 1.000 0.500 N 1.067 7 residues pruned to eliminate duplicates Z: 9 3.314 1.832 0.072 0.473 0.750 0.375 CB 0.818 Z: 9 8.132 1.895 0.524 0.568 0.750 0.500 CB 1.243 9 residues pruned to eliminate duplicates Z: 11 13.721 1.694 0.894 0.813 0.800 0.600 CB 1.287 Z: 12 11.345 1.941 0.446 0.548 0.818 0.636 CB 1.422 10 residues pruned to eliminate duplicates Z: 13 6.451 1.954 0.350 0.338 0.750 0.583 CB 1.124 17 residues pruned to eliminate duplicates Z: 12 9.856 1.809 0.341 0.500 0.818 0.545 N 1.497 9 residues pruned to eliminate duplicates Z: 10 6.939 1.903 0.189 0.348 0.889 0.444 CB 1.356 6 residues pruned to eliminate duplicates Z: 6 2.078 1.674 -0.296 0.451 0.800 0.600 CB 1.036 Z: 14 4.742 1.766 0.045 0.340 0.692 0.385 CB 1.225 10 residues pruned to eliminate duplicates Z: 8 5.036 1.861 0.309 0.520 0.714 0.429 CB 1.073 Z: 15 9.542 1.939 0.304 0.410 0.714 0.429 CB 1.552 Z: 11 15.831 2.156 0.633 0.793 0.800 0.500 CB 1.374 11 residues pruned to eliminate duplicates Z: 14 14.629 2.051 0.632 0.499 0.923 0.385 CB 1.315 14 residues pruned to eliminate duplicates Z: 7 5.511 1.846 0.367 0.459 0.833 0.500 N 1.116 7 residues pruned to eliminate duplicates 7 1.341 1.425 -0.075 0.415 0.833 0.333 CB 0.545 ? Z: 12 23.510 2.266 0.615 0.806 1.000 0.909 CB 1.482 19 residues pruned to eliminate duplicates Z: 6 5.206 1.761 0.193 0.474 0.800 0.600 CB 1.421 Z: 7 7.072 1.896 0.440 0.660 0.667 0.500 CB 1.367 Z: 13 8.635 1.943 0.471 0.307 0.833 0.417 CB 1.298 4 residues pruned to eliminate duplicates Z: 11 4.735 1.769 0.186 0.390 0.700 0.300 CB 1.146 Z: 10 5.797 1.652 0.413 0.437 0.667 0.556 CB 1.325 10 residues pruned to eliminate duplicates Z: 9 6.722 1.793 0.755 0.403 0.625 0.375 N 1.338 9 residues pruned to eliminate duplicates Z: 6 3.747 1.485 0.777 0.593 1.000 0.600 N 0.581 Z: 9 4.540 1.863 0.139 0.578 0.875 0.375 CB 0.802 Z: 6 2.068 1.788 0.273 0.709 0.800 0.400 CB 0.420 Z: 7 9.763 1.536 0.805 0.815 0.833 0.833 N 1.311 Z: 6 2.072 1.585 0.614 0.281 0.600 0.600 CB 0.773 Z: 11 5.542 1.745 0.223 0.395 0.700 0.500 N 1.311 11 residues pruned to eliminate duplicates Z: 7 5.811 1.515 0.973 0.246 0.833 0.500 CB 1.277 6 residues pruned to eliminate duplicates Z: 8 5.002 1.776 0.221 0.365 0.857 0.429 N 1.175 8 residues pruned to eliminate duplicates Z: 8 7.674 1.990 0.311 0.461 0.857 0.571 CB 1.350 8 residues pruned to eliminate duplicates Z: 6 2.368 1.834 0.006 0.605 0.800 0.800 CB 0.649 6 residues pruned to eliminate duplicates Z: 7 5.688 1.768 0.201 0.542 0.833 0.667 CB 1.259 Z: 6 6.693 1.523 0.426 0.830 0.800 0.800 N 1.295 6 residues pruned to eliminate duplicates Z: 11 3.864 1.542 0.386 0.304 0.700 0.400 CB 1.017 Z: 10 6.585 1.736 0.727 0.508 0.778 0.667 CB 0.934 Z: 7 8.467 1.710 0.134 0.698 1.000 0.333 C 1.488 Z: 11 6.511 1.687 0.547 0.258 0.800 0.400 O 1.300 11 residues pruned to eliminate duplicates Z: 7 6.175 1.760 0.321 0.460 0.833 0.500 CB 1.355 Z: 11 4.474 1.810 0.338 0.244 0.600 0.200 CB 1.309 Z: 7 9.352 1.894 0.495 0.813 0.833 0.833 N 1.233 6 residues pruned to eliminate duplicates Z: 10 5.738 1.429 0.746 0.294 0.889 0.556 O 1.086 Z: 8 6.126 1.591 0.811 0.351 0.857 0.571 CB 1.102 Z: 8 4.031 1.801 0.348 0.323 0.571 0.429 CB 1.334 Z: 10 7.620 1.955 0.096 0.483 0.889 0.556 CB 1.356 11 residues pruned to eliminate duplicates Z: 11 8.817 1.737 0.418 0.603 0.900 0.600 CB 1.140 10 residues pruned to eliminate duplicates Z: 6 2.743 1.504 0.256 0.320 0.800 0.200 CB 0.990 Z: 7 5.642 1.672 0.402 0.398 0.833 0.500 O 1.312 7 residues pruned to eliminate duplicates Z: 9 5.981 1.979 -0.150 0.748 1.000 0.750 CB 1.006 8 residues pruned to eliminate duplicates Z: 7 3.212 1.618 0.352 0.414 0.500 0.500 CB 1.313 Z: 9 9.258 2.047 0.264 0.681 0.875 0.500 CB 1.225 9 residues pruned to eliminate duplicates Z: 12 5.579 1.752 -0.067 0.580 0.909 0.727 CB 1.048 12 residues pruned to eliminate duplicates Z: 8 3.735 1.425 0.324 0.365 0.857 0.429 CB 1.009 Z: 8 7.670 2.205 -0.066 0.732 1.000 0.714 CB 1.143 8 residues pruned to eliminate duplicates Z: 8 3.851 1.607 0.721 0.266 0.714 0.286 N 0.962 Z: 7 3.547 1.541 0.696 0.442 0.667 0.500 CB 0.883 Z: 7 3.524 1.724 0.068 0.419 0.833 0.333 CB 1.021 Z: 9 4.396 1.822 0.348 0.220 0.625 0.375 CB 1.407 Z: 9 4.018 1.962 0.297 0.549 0.875 0.750 CB 0.608 9 residues pruned to eliminate duplicates Z: 10 6.082 1.709 0.094 0.443 0.778 0.556 CB 1.478 10 residues pruned to eliminate duplicates Z: 7 5.056 1.789 0.202 0.527 1.000 0.833 CB 0.935 Z: 7 3.998 1.827 0.117 0.544 0.667 0.667 CB 1.149 Z: 6 5.789 1.233 0.867 0.772 1.000 0.600 C 0.884 Z: 7 5.241 1.590 0.560 0.365 0.833 0.500 O 1.196 Z: 8 5.212 1.806 0.303 0.502 0.571 0.571 O 1.463 8 residues pruned to eliminate duplicates Z: 6 6.257 1.186 0.883 0.827 1.000 1.000 CB 0.944 6 0.748 1.894 -0.072 0.564 1.000 0.600 CB 0.179 ? Z: 9 4.802 1.683 0.521 0.358 0.750 0.375 CB 1.030 16 residues pruned to eliminate duplicates Z: 12 4.330 1.563 0.432 0.318 0.636 0.545 CB 1.121 Z: 9 5.704 1.656 0.268 0.468 1.000 0.625 CB 0.992 Z: 7 2.774 1.606 0.144 0.487 0.667 0.500 CB 0.937 Z: 6 4.268 1.383 0.433 0.463 1.000 0.400 CB 1.000 Z: 8 3.505 1.427 0.619 0.389 0.571 0.429 CB 1.128 6 0.828 1.170 1.059 0.296 0.600 0.400 CB 0.321 ? Z: 14 10.351 1.918 0.234 0.488 0.846 0.538 CB 1.451 12 residues pruned to eliminate duplicates Z: 6 4.046 1.794 0.540 0.579 1.000 0.600 CB 0.607 Z: 6 3.584 1.555 0.805 0.797 0.800 0.800 CB 0.550 Z: 10 5.953 1.901 -0.126 0.593 0.889 0.556 CB 1.230 10 residues pruned to eliminate duplicates Z: 6 4.109 2.107 -0.078 0.521 0.800 0.600 CB 1.159 6 1.390 1.112 0.377 0.337 0.600 0.400 CB 0.809 ? Z: 11 9.147 1.523 0.452 0.707 0.800 0.500 O 1.354 Z: 8 3.609 1.434 0.280 0.655 0.857 0.429 CB 0.751 8 residues pruned to eliminate duplicates Z: 18 9.075 1.945 0.156 0.426 0.824 0.412 CB 1.284 8 residues pruned to eliminate duplicates Z: 9 3.926 1.159 0.409 0.547 0.875 0.625 O 0.928 Z: 6 2.583 1.345 0.507 0.309 0.600 0.400 O 1.174 Z: 8 4.100 1.769 0.421 0.345 0.571 0.571 CB 1.276 Z: 8 4.096 1.793 0.040 0.517 0.857 0.714 CB 0.952 Z: 8 7.675 1.867 0.214 0.580 0.857 0.714 CB 1.384 Z: 10 4.097 1.520 0.372 0.354 0.778 0.444 CB 0.986 10 residues pruned to eliminate duplicates Z: 7 2.422 1.506 0.207 0.368 0.833 0.333 CB 0.752 Z: 7 4.970 1.305 0.729 0.438 0.833 0.667 N 1.150 Z: 9 3.696 1.432 0.587 0.226 0.750 0.625 O 1.056 Z: 6 4.016 1.660 0.877 0.288 0.600 0.400 CB 1.220 Z: 13 8.765 1.930 0.158 0.464 0.833 0.583 CB 1.408 13 residues pruned to eliminate duplicates Z: 8 3.567 1.924 -0.094 0.272 0.714 0.571 CB 1.403 Z: 7 2.894 1.515 0.531 0.407 0.667 0.667 CB 0.842 6 1.824 1.572 0.334 0.478 0.600 0.400 CB 0.663 ? Z: 11 3.101 1.169 0.398 0.361 0.800 0.700 N 0.872 6 1.870 1.168 0.704 0.489 0.800 0.600 CB 0.531 ? Z: 8 3.800 1.740 0.313 0.148 0.714 0.143 CB 1.357 Z: 8 2.782 1.413 0.228 0.282 0.714 0.429 CB 1.084 Z: 8 2.372 1.381 0.275 0.321 0.571 0.286 O 1.085 8 residues pruned to eliminate duplicates Z: 7 2.694 1.279 0.237 0.779 0.833 0.833 CB 0.652 Z: 10 5.523 1.780 0.304 0.557 1.000 0.667 CB 0.751 10 residues pruned to eliminate duplicates Z: 11 7.513 2.016 0.036 0.445 1.000 0.600 CB 1.204 19 residues pruned to eliminate duplicates Z: 10 6.673 1.827 0.158 0.476 0.778 0.556 CB 1.385 10 residues pruned to eliminate duplicates Z: 10 3.319 1.695 0.072 0.264 0.667 0.444 CB 1.195 Z: 8 2.583 1.353 0.299 0.303 0.714 0.429 CB 0.968 Z: 7 3.305 1.475 0.219 0.456 1.000 0.500 CB 0.785 Z: 10 6.698 1.774 0.491 0.425 0.778 0.333 CB 1.173 11 residues pruned to eliminate duplicates Z: 9 5.012 1.547 0.486 0.448 0.875 0.250 CB 0.929 Z: 6 5.713 1.761 0.232 0.774 1.000 0.600 CB 0.924 6 residues pruned to eliminate duplicates Z: 6 4.860 1.575 0.000 0.823 1.000 0.600 CB 1.043 Z: 6 3.271 1.950 -0.142 0.511 1.000 0.600 CB 0.866 Z: 7 3.026 1.286 0.328 0.352 1.000 0.667 CB 0.849 Z: 13 7.968 1.626 0.677 0.305 0.833 0.417 CB 1.257 Z: 10 5.897 1.686 0.301 0.461 0.778 0.778 CB 1.198 Z: 8 10.215 1.962 0.545 0.824 0.857 0.857 CB 1.122 Z: 16 3.140 1.592 0.353 0.269 0.600 0.400 CB 0.816 16 residues pruned to eliminate duplicates Z: 13 19.156 2.219 0.357 0.803 1.000 0.833 CB 1.409 13 residues pruned to eliminate duplicates Z: 10 5.886 1.616 0.624 0.289 0.778 0.556 CB 1.218 Z: 8 3.987 1.475 0.559 0.249 0.857 0.429 N 1.022 Z: 8 2.217 1.403 0.397 0.227 0.571 0.429 N 1.029 Z: 6 6.941 1.439 0.348 0.872 1.000 0.800 CA 1.167 Z: 6 4.488 1.728 0.614 0.313 0.800 0.400 CB 1.107 6 residues pruned to eliminate duplicates Z: 6 4.643 1.305 0.698 0.567 0.800 0.600 N 1.098 6 1.757 1.249 0.521 0.286 0.800 0.400 CB 0.657 ? Z: 7 5.114 1.504 0.338 0.890 1.000 1.000 CB 0.746 7 1.977 1.164 0.787 0.294 0.500 0.333 N 0.977 ? Z: 6 3.420 1.516 0.483 0.344 0.800 0.400 N 1.008 6 residues pruned to eliminate duplicates Z: 10 6.635 1.653 0.824 0.442 0.556 0.333 CB 1.402 7 residues pruned to eliminate duplicates Z: 15 8.505 1.927 0.421 0.431 0.786 0.429 N 1.135 15 residues pruned to eliminate duplicates 7 1.767 1.250 0.410 0.259 0.667 0.500 CB 0.809 ? Z: 15 9.749 1.825 0.531 0.340 0.786 0.571 N 1.413 15 residues pruned to eliminate duplicates Z: 7 6.278 1.693 0.816 0.807 0.833 0.667 CB 0.765 Z: 6 3.398 1.693 0.418 0.822 0.600 0.400 CB 0.798 4 residues pruned to eliminate duplicates Z: 17 8.406 1.974 0.341 0.530 0.688 0.375 CB 1.121 16 residues pruned to eliminate duplicates Z: 11 6.463 1.801 0.162 0.591 0.900 0.500 CB 0.995 Using tripeptides from previous cycle as seeds Z: 6 4.441 1.556 0.605 0.674 0.800 0.800 N 0.847 6 residues pruned to eliminate duplicates Z: 6 4.486 1.330 0.603 0.661 0.800 0.200 CB 1.013 6 1.848 1.431 0.171 0.274 0.800 0.400 O 0.796 ? Z: 6 3.319 1.360 0.455 0.314 1.000 0.400 C 0.922 Z: 6 4.263 1.598 0.571 0.427 0.800 0.800 CB 1.024 Z: 6 2.843 1.723 0.993 0.321 0.600 0.600 CB 0.752 6 residues pruned to eliminate duplicates Z: 7 4.354 1.482 0.187 0.637 0.833 0.333 CB 1.067 Z: 7 3.397 1.653 0.552 0.403 0.833 0.000 CB 0.718 6 residues pruned to eliminate duplicates Z: 7 2.788 1.556 -0.022 0.228 0.833 0.667 CB 1.233 7 residues pruned to eliminate duplicates Z: 6 5.202 1.775 0.088 0.423 1.000 0.800 CB 1.305 6 residues pruned to eliminate duplicates Z: 8 5.470 1.789 0.281 0.518 0.714 0.429 CB 1.240 7 residues pruned to eliminate duplicates Z: 7 11.620 1.795 0.754 0.786 1.000 0.833 CB 1.172 9 residues pruned to eliminate duplicates Z: 6 8.714 1.803 0.507 0.842 1.000 0.800 CB 1.069 6 residues pruned to eliminate duplicates Z: 8 6.950 1.866 0.278 0.514 0.857 0.429 CB 1.267 7 residues pruned to eliminate duplicates Z: 7 9.013 1.908 0.219 0.652 1.000 0.833 CB 1.374 7 residues pruned to eliminate duplicates Z: 6 6.170 1.536 0.265 0.834 1.000 0.800 CB 1.065 6 residues pruned to eliminate duplicates Z: 6 4.798 1.622 0.299 0.710 0.800 0.800 N 1.051 6 residues pruned to eliminate duplicates Z: 6 8.426 1.537 0.630 0.820 1.000 1.000 N 1.139 6 residues pruned to eliminate duplicates Z: 9 9.150 1.732 0.633 0.713 0.750 0.250 CB 1.258 9 residues pruned to eliminate duplicates Z: 11 5.945 1.602 0.670 0.372 0.600 0.100 N 1.342 Z: 9 4.500 1.715 0.121 0.617 0.750 0.625 CB 0.988 19 residues pruned to eliminate duplicates Z: 8 8.570 1.835 0.549 0.735 0.714 0.429 CB 1.292 8 residues pruned to eliminate duplicates Z: 6 9.738 2.004 0.642 0.566 0.800 0.200 CB 1.551 Z: 8 10.282 1.724 0.704 0.626 0.857 0.429 CB 1.371 6 residues pruned to eliminate duplicates Z: 7 4.928 1.605 0.138 0.585 1.000 0.333 CB 1.015 6 residues pruned to eliminate duplicates Z: 9 6.447 1.421 0.851 0.625 0.875 0.625 O 0.880 7 residues pruned to eliminate duplicates Z: 7 2.364 1.552 0.377 0.470 0.833 0.333 CB 0.559 Z: 7 5.830 1.645 0.026 0.494 1.000 0.667 O 1.418 13 residues pruned to eliminate duplicates Z: 6 3.562 1.896 0.172 0.622 0.600 0.000 N 1.065 Z: 7 5.500 1.762 0.319 0.758 0.667 0.167 N 1.151 6 residues pruned to eliminate duplicates Z: 7 4.309 1.615 0.674 0.651 0.667 0.167 N 0.848 20 residues pruned to eliminate duplicates Z: 7 6.301 1.676 0.384 0.649 0.833 0.333 CB 1.158 7 residues pruned to eliminate duplicates Z: 7 5.281 1.691 0.422 0.730 0.833 0.833 CB 0.875 7 residues pruned to eliminate duplicates Z: 7 3.311 1.834 -0.091 0.627 0.833 0.500 CB 0.864 7 residues pruned to eliminate duplicates Z: 9 3.349 1.949 0.049 0.291 0.875 0.375 CB 0.836 Z: 8 8.101 1.851 0.078 0.803 1.000 0.857 CB 1.177 17 residues pruned to eliminate duplicates Z: 12 6.440 2.083 0.181 0.312 0.909 0.364 CB 1.069 Z: 10 6.274 1.923 -0.079 0.582 1.000 0.667 CB 1.091 22 residues pruned to eliminate duplicates Z: 9 10.055 2.001 0.322 0.623 1.000 0.750 CB 1.196 9 residues pruned to eliminate duplicates Z: 10 11.691 1.987 0.283 0.723 1.000 0.667 CB 1.249 10 residues pruned to eliminate duplicates Z: 11 6.200 1.885 0.220 0.492 0.900 0.300 CB 0.955 10 residues pruned to eliminate duplicates Z: 15 10.768 1.592 0.540 0.608 0.929 0.429 CB 1.141 16 residues pruned to eliminate duplicates Z: 6 7.601 1.692 0.542 0.490 1.000 1.000 O 1.317 6 residues pruned to eliminate duplicates Z: 12 8.397 1.860 0.601 0.340 0.818 0.455 CB 1.236 23 residues pruned to eliminate duplicates Z: 6 3.035 1.809 0.031 0.396 0.800 0.400 CB 1.015 6 residues pruned to eliminate duplicates Z: 15 11.310 1.963 0.257 0.458 0.857 0.429 N 1.491 15 residues pruned to eliminate duplicates Z: 16 11.257 1.973 0.297 0.441 0.800 0.400 N 1.508 16 residues pruned to eliminate duplicates Z: 6 4.211 1.826 0.335 0.188 0.800 0.400 CA 1.405 6 residues pruned to eliminate duplicates Z: 7 5.174 1.532 0.772 0.500 0.833 0.667 O 0.934 Z: 7 3.925 1.565 0.523 0.596 0.500 0.167 O 1.226 7 residues pruned to eliminate duplicates Z: 8 9.822 1.804 0.556 0.531 0.857 0.429 O 1.497 15 residues pruned to eliminate duplicates Z: 8 12.335 1.897 0.549 0.845 1.000 0.714 CB 1.180 8 residues pruned to eliminate duplicates Z: 8 7.449 1.810 0.429 0.807 0.857 0.714 CB 0.971 8 residues pruned to eliminate duplicates Z: 9 8.902 1.744 0.643 0.673 0.750 0.375 CB 1.249 9 residues pruned to eliminate duplicates Z: 8 14.410 1.964 0.403 0.825 1.000 0.714 N 1.492 8 residues pruned to eliminate duplicates Z: 10 11.716 1.720 0.800 0.464 1.000 0.444 CB 1.309 Z: 8 9.492 1.903 0.462 0.564 1.000 0.429 N 1.213 8 residues pruned to eliminate duplicates Z: 10 10.136 1.860 0.414 0.512 1.000 0.667 N 1.270 10 residues pruned to eliminate duplicates Z: 6 9.063 1.851 0.361 0.779 1.000 1.000 N 1.257 6 residues pruned to eliminate duplicates Z: 6 4.826 1.814 0.061 0.758 1.000 0.800 CB 0.891 6 residues pruned to eliminate duplicates Z: 10 11.613 1.836 0.519 0.587 1.000 0.556 N 1.277 10 residues pruned to eliminate duplicates Z: 6 3.038 1.726 0.863 0.244 0.600 0.000 CB 0.947 Z: 10 8.423 1.775 0.170 0.592 0.889 0.000 CB 1.393 9 residues pruned to eliminate duplicates Z: 6 2.986 1.819 0.530 0.513 0.600 0.000 CB 0.790 6 residues pruned to eliminate duplicates Z: 6 7.078 1.940 0.593 0.506 1.000 0.400 N 1.019 6 residues pruned to eliminate duplicates Z: 7 5.678 1.825 0.998 0.524 0.667 0.667 N 0.931 7 residues pruned to eliminate duplicates Z: 7 8.093 1.876 0.382 0.568 1.000 0.333 CB 1.193 7 residues pruned to eliminate duplicates Z: 8 4.474 1.900 0.144 0.552 0.714 0.429 CB 1.036 8 residues pruned to eliminate duplicates Z: 6 7.115 1.846 0.628 0.777 0.800 0.600 CB 1.036 6 residues pruned to eliminate duplicates Z: 7 9.683 1.888 0.485 0.854 1.000 1.000 CB 1.042 7 residues pruned to eliminate duplicates Z: 9 4.903 1.903 0.051 0.584 0.750 0.500 CB 1.066 9 residues pruned to eliminate duplicates Z: 6 7.712 2.131 0.047 0.718 1.000 0.800 CB 1.269 6 residues pruned to eliminate duplicates Z: 7 10.389 1.863 0.556 0.716 1.000 0.667 CB 1.203 10 residues pruned to eliminate duplicates Z: 10 10.244 1.742 0.546 0.775 0.889 0.333 CB 1.119 6 residues pruned to eliminate duplicates Z: 9 8.761 1.851 0.145 0.783 0.875 0.500 CB 1.301 9 residues pruned to eliminate duplicates Z: 9 8.671 1.844 0.050 0.714 1.000 0.625 CB 1.304 9 residues pruned to eliminate duplicates Z: 10 8.717 1.849 0.170 0.647 0.889 0.444 O 1.318 10 residues pruned to eliminate duplicates Z: 14 6.153 1.660 0.246 0.467 0.769 0.538 CB 1.109 14 residues pruned to eliminate duplicates Z: 10 6.207 1.841 0.555 0.377 0.667 0.444 CB 1.237 10 residues pruned to eliminate duplicates Z: 12 10.477 2.016 0.368 0.470 0.818 0.545 CB 1.443 11 residues pruned to eliminate duplicates Z: 6 2.737 1.771 0.217 0.464 0.800 0.800 CB 0.737 Z: 6 6.334 1.792 0.270 0.486 0.800 0.600 O 1.579 12 residues pruned to eliminate duplicates Z: 14 15.732 2.099 0.486 0.686 0.923 0.692 CB 1.278 14 residues pruned to eliminate duplicates Z: 11 9.421 2.050 0.616 0.243 0.800 0.400 CB 1.513 11 residues pruned to eliminate duplicates Z: 8 8.013 2.526 0.437 0.337 0.571 0.571 CB 1.745 8 residues pruned to eliminate duplicates Z: 19 19.389 2.276 0.338 0.607 0.944 0.611 CB 1.436 19 residues pruned to eliminate duplicates Z: 20 18.630 2.255 0.394 0.557 0.895 0.737 CB 1.438 18 residues pruned to eliminate duplicates Z: 12 19.955 2.211 0.614 0.847 1.000 1.000 CB 1.252 12 residues pruned to eliminate duplicates Z: 28 17.572 2.070 0.292 0.516 0.889 0.407 CB 1.400 25 residues pruned to eliminate duplicates Z: 12 24.034 2.257 0.594 0.822 1.000 0.818 CB 1.524 12 residues pruned to eliminate duplicates Z: 12 13.315 2.185 0.457 0.606 0.818 0.455 CB 1.393 12 residues pruned to eliminate duplicates Z: 17 11.046 2.183 0.456 0.410 0.750 0.250 CB 1.272 17 residues pruned to eliminate duplicates Z: 14 10.229 2.206 0.562 0.434 0.692 0.308 CB 1.274 14 residues pruned to eliminate duplicates Z: 15 11.059 2.218 0.541 0.452 0.786 0.357 CB 1.156 15 residues pruned to eliminate duplicates Z: 13 10.615 2.266 0.377 0.477 0.833 0.500 CB 1.206 13 residues pruned to eliminate duplicates Z: 12 8.291 2.310 0.181 0.494 0.818 0.545 CB 1.126 12 residues pruned to eliminate duplicates Z: 14 6.547 2.031 0.387 0.415 0.692 0.385 CB 1.018 24 residues pruned to eliminate duplicates Z: 15 12.190 2.033 0.341 0.680 0.929 0.643 CB 1.091 23 residues pruned to eliminate duplicates Z: 6 11.811 2.032 0.546 0.868 1.000 0.800 CB 1.230 6 residues pruned to eliminate duplicates Z: 18 14.776 2.029 0.614 0.621 0.941 0.529 CB 1.037 19 residues pruned to eliminate duplicates Z: 10 11.408 1.803 0.469 0.730 0.889 0.222 N 1.314 10 residues pruned to eliminate duplicates Z: 21 8.916 1.985 0.609 0.283 0.700 0.250 CB 1.139 21 residues pruned to eliminate duplicates Z: 8 2.400 1.748 0.713 0.251 0.429 0.143 CB 0.941 8 residues pruned to eliminate duplicates Z: 10 7.724 1.724 0.914 0.391 0.889 0.333 CB 0.985 Z: 10 10.989 1.618 0.886 0.750 1.000 0.444 CB 0.961 10 residues pruned to eliminate duplicates Z: 8 11.563 1.767 1.440 0.653 0.857 0.429 CB 1.025 8 residues pruned to eliminate duplicates Z: 8 6.330 1.705 0.571 0.377 0.857 0.429 CB 1.188 8 residues pruned to eliminate duplicates Z: 8 11.729 1.909 0.942 0.617 0.857 0.571 CB 1.249 9 residues pruned to eliminate duplicates Z: 9 5.298 1.553 0.793 0.648 1.000 0.500 CB 0.586 9 residues pruned to eliminate duplicates Z: 8 4.137 1.828 0.557 0.207 0.571 0.286 N 1.359 Z: 8 4.270 1.430 0.488 0.704 0.714 0.571 CB 0.882 8 residues pruned to eliminate duplicates Z: 10 7.153 1.802 0.502 0.344 0.778 0.444 CB 1.342 17 residues pruned to eliminate duplicates Z: 7 4.633 1.727 0.266 0.249 0.833 0.667 CB 1.385 Z: 11 7.477 1.712 0.385 0.572 0.800 0.600 N 1.163 18 residues pruned to eliminate duplicates Z: 7 7.031 1.925 0.352 0.501 1.000 0.500 N 1.102 7 residues pruned to eliminate duplicates 237 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 14 D: 7 E: 7 F: 8 G: 10 H: 10 I: 7 J: 12 K: 17 L: 12 M: 16 N: 8 O: 10 P: 9 Q: 11 R: 13 S: 34 T: 9 U: 10 CC for partial structure against native data = 12.46 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.501, Connect. = 0.685 for dens.mod. cycle 1 = 0.300, Contrast = 0.569, Connect. = 0.703 for dens.mod. cycle 2 = 0.300, Contrast = 0.591, Connect. = 0.730 for dens.mod. cycle 3 = 0.300, Contrast = 0.579, Connect. = 0.737 for dens.mod. cycle 4 = 0.300, Contrast = 0.572, Connect. = 0.743 for dens.mod. cycle 5 = 0.300, Contrast = 0.568, Connect. = 0.747 for dens.mod. cycle 6 = 0.300, Contrast = 0.565, Connect. = 0.751 for dens.mod. cycle 7 = 0.300, Contrast = 0.563, Connect. = 0.754 for dens.mod. cycle 8 = 0.300, Contrast = 0.561, Connect. = 0.756 for dens.mod. cycle 9 = 0.300, Contrast = 0.559, Connect. = 0.757 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3155 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 639 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 6.578 1.755 0.553 0.384 0.700 0.500 CB 1.233 B: 13 19.518 2.209 0.483 0.758 1.000 0.583 CB 1.366 C: 15 8.977 1.913 0.428 0.466 0.786 0.643 CB 1.157 D: 12 8.296 1.734 0.461 0.620 1.000 0.455 CB 0.881 11 residues pruned to eliminate duplicates E: 13 13.952 1.982 0.501 0.637 0.917 0.667 CB 1.299 13 residues pruned to eliminate duplicates F: 8 2.802 1.620 0.406 0.225 0.714 0.571 CB 0.898 G: 9 11.630 1.824 0.386 0.633 0.875 0.750 N 1.642 H: 9 5.651 1.651 0.480 0.730 0.750 0.375 CB 0.887 I: 19 13.331 2.126 0.483 0.459 0.889 0.500 CB 1.169 21 residues pruned to eliminate duplicates J: 13 10.880 2.074 0.461 0.758 1.000 0.667 CB 0.824 13 residues pruned to eliminate duplicates K: 6 6.044 1.868 0.359 0.577 0.800 0.400 CB 1.236 6 1.659 1.907 0.676 0.747 0.600 0.400 CB 0.310 ? L: 12 7.248 1.948 0.155 0.474 0.818 0.364 CB 1.218 12 residues pruned to eliminate duplicates M: 9 7.467 1.948 -0.008 0.590 1.000 0.500 CB 1.254 N: 7 10.674 1.895 0.534 0.811 1.000 0.500 CB 1.143 O: 8 7.991 1.542 0.536 0.703 0.857 0.571 CB 1.237 P: 10 4.757 1.909 0.193 0.335 0.889 0.444 CB 0.939 Q: 9 5.278 1.971 0.115 0.454 0.750 0.375 CB 1.187 R: 7 3.879 1.924 0.123 0.480 0.833 0.667 CB 0.897 7 residues pruned to eliminate duplicates S: 6 5.302 1.728 0.492 0.411 0.800 0.600 CB 1.262 4 residues pruned to eliminate duplicates T: 7 7.143 2.021 0.224 0.578 0.833 0.833 CB 1.313 7 residues pruned to eliminate duplicates U: 8 8.324 1.914 0.789 0.440 0.714 0.286 N 1.369 V: 7 4.910 1.720 0.252 0.713 1.000 0.667 CB 0.768 W: 8 2.573 1.707 0.340 0.281 0.571 0.429 CB 0.953 X: 7 5.444 1.788 0.290 0.371 0.833 0.333 CB 1.327 7 residues pruned to eliminate duplicates Y: 11 8.905 1.995 0.267 0.407 0.800 0.400 CB 1.535 11 residues pruned to eliminate duplicates Z: 7 9.944 1.589 0.835 0.732 1.000 0.667 CB 1.131 Z: 7 10.609 2.002 0.635 0.724 0.833 0.667 CB 1.298 7 residues pruned to eliminate duplicates Z: 6 2.918 1.225 0.173 0.844 1.000 1.000 CB 0.676 Z: 10 8.003 1.762 0.597 0.798 0.889 0.778 CB 0.822 Z: 7 7.040 1.977 0.319 0.664 0.833 0.500 CB 1.136 7 residues pruned to eliminate duplicates Z: 9 6.193 2.056 0.187 0.593 0.875 0.625 CB 0.938 9 residues pruned to eliminate duplicates Z: 14 8.347 2.056 0.636 0.277 0.846 0.538 CB 1.047 14 residues pruned to eliminate duplicates Z: 8 11.484 2.033 0.136 0.768 1.000 0.714 CB 1.482 9 residues pruned to eliminate duplicates Z: 10 8.585 1.732 0.576 0.759 0.889 0.667 CB 0.937 10 residues pruned to eliminate duplicates Z: 13 10.980 1.885 0.339 0.492 0.917 0.500 CB 1.381 Z: 9 6.447 1.879 0.243 0.637 0.750 0.625 CB 1.145 10 residues pruned to eliminate duplicates Z: 9 7.815 2.145 0.173 0.579 0.875 0.625 CB 1.163 10 residues pruned to eliminate duplicates Z: 6 5.073 1.465 0.643 0.682 0.800 0.800 N 0.996 Z: 11 5.139 1.541 0.920 0.248 0.600 0.400 CB 1.224 Z: 6 6.872 1.795 0.620 0.759 0.800 0.200 CB 1.049 Z: 8 3.657 1.957 -0.090 0.685 0.571 0.571 CB 1.147 Z: 11 5.318 1.857 0.359 0.332 0.600 0.500 CB 1.335 11 residues pruned to eliminate duplicates Z: 13 11.084 1.925 0.185 0.635 0.917 0.833 N 1.348 15 residues pruned to eliminate duplicates Z: 15 8.256 1.874 0.444 0.424 0.714 0.429 CB 1.234 15 residues pruned to eliminate duplicates Z: 13 22.663 2.045 0.502 0.808 1.000 0.833 CA 1.628 13 residues pruned to eliminate duplicates Z: 12 7.911 1.640 0.738 0.369 0.727 0.273 CB 1.324 11 residues pruned to eliminate duplicates Z: 9 9.134 1.920 -0.023 0.843 0.875 0.875 CB 1.465 8 residues pruned to eliminate duplicates Z: 7 5.692 1.604 0.345 0.698 1.000 0.833 CB 0.899 6 residues pruned to eliminate duplicates Z: 8 2.497 1.819 -0.321 0.509 0.857 0.714 CB 0.884 Z: 7 7.050 1.683 0.658 0.630 0.833 0.500 O 1.096 6 1.565 1.334 0.146 0.246 0.800 0.600 N 0.767 ? Z: 6 2.549 1.417 0.852 0.720 0.600 0.600 CB 0.593 6 residues pruned to eliminate duplicates 6 1.344 1.591 0.300 0.352 0.600 0.400 CB 0.568 ? 6 0.726 1.724 0.258 0.281 0.400 0.400 CB 0.479 ? Z: 9 6.014 1.623 0.424 0.404 0.875 0.375 N 1.163 5 residues pruned to eliminate duplicates Z: 8 10.004 1.878 0.734 0.521 0.714 0.286 CB 1.592 9 residues pruned to eliminate duplicates Z: 11 6.160 1.768 0.311 0.535 0.700 0.600 CB 1.160 10 residues pruned to eliminate duplicates Z: 9 5.617 1.863 0.768 0.386 0.500 0.125 CB 1.361 Z: 8 3.813 1.783 0.410 0.314 0.714 0.429 CB 0.986 Z: 6 8.806 1.880 0.264 0.830 1.000 1.000 CB 1.246 Z: 11 5.987 1.716 0.327 0.482 0.900 0.500 CB 0.940 Z: 9 7.400 1.935 0.048 0.633 0.875 0.500 N 1.302 9 residues pruned to eliminate duplicates Z: 8 3.227 1.658 0.441 0.602 0.571 0.429 N 0.811 Z: 7 3.506 1.741 0.345 0.219 0.667 0.333 N 1.276 Z: 6 5.174 1.672 -0.061 0.570 1.000 0.800 N 1.376 6 0.804 2.012 0.099 0.140 0.400 0.200 CB 0.636 ? Z: 6 5.535 1.945 0.094 0.617 0.800 0.600 CB 1.302 6 residues pruned to eliminate duplicates Z: 6 4.025 1.847 0.250 0.112 0.800 0.400 C 1.593 Z: 9 3.235 1.528 0.574 0.202 0.625 0.250 O 1.083 Z: 13 6.788 1.756 0.233 0.418 0.833 0.583 CB 1.182 12 residues pruned to eliminate duplicates Z: 7 2.380 1.807 0.153 0.582 0.667 0.667 CB 0.647 Z: 7 5.823 1.641 0.234 0.553 0.833 0.500 CB 1.338 Z: 8 3.705 1.864 0.038 0.523 0.857 0.286 CB 0.825 Z: 6 5.356 1.864 0.089 0.654 0.800 0.600 O 1.277 Z: 17 8.983 2.000 0.323 0.494 0.875 0.500 CB 0.976 23 residues pruned to eliminate duplicates Z: 6 3.070 1.517 0.097 0.641 1.000 0.600 CB 0.723 Z: 9 2.553 1.504 0.641 0.209 0.750 0.500 N 0.688 Z: 14 5.831 1.595 0.300 0.340 0.846 0.462 CB 1.098 Z: 12 10.217 1.980 0.141 0.464 0.909 0.364 N 1.556 13 residues pruned to eliminate duplicates Z: 6 4.325 1.711 0.338 0.317 0.800 0.600 CB 1.293 6 1.542 1.274 0.358 0.272 0.600 0.400 N 0.861 ? Z: 7 6.229 1.515 0.402 0.485 1.000 0.833 O 1.215 Z: 6 3.290 1.605 0.817 0.631 0.800 0.200 CB 0.558 6 residues pruned to eliminate duplicates Z: 7 8.465 1.859 0.504 0.481 1.000 0.833 CB 1.260 7 residues pruned to eliminate duplicates Z: 6 2.801 1.524 0.454 0.309 0.800 0.400 CB 0.874 Z: 7 3.982 1.201 0.488 0.744 0.833 0.833 N 0.878 Z: 9 8.494 1.575 0.416 0.783 1.000 0.625 CB 1.049 Z: 8 5.874 1.692 0.286 0.327 0.857 0.429 N 1.440 6 residues pruned to eliminate duplicates Z: 13 5.251 1.767 0.469 0.353 0.583 0.333 CB 1.174 Z: 6 2.356 1.284 0.647 0.297 0.800 0.600 CB 0.782 Z: 13 5.466 1.699 0.908 0.315 0.667 0.167 CB 0.896 Z: 10 5.439 1.911 0.286 0.485 0.889 0.556 CB 0.843 10 residues pruned to eliminate duplicates Z: 14 9.956 1.936 0.284 0.538 0.769 0.462 CB 1.392 14 residues pruned to eliminate duplicates Z: 13 7.336 1.852 0.124 0.409 0.833 0.417 CB 1.343 13 residues pruned to eliminate duplicates Z: 6 6.021 1.529 0.884 0.731 0.800 0.600 CB 0.949 Z: 11 6.905 1.842 0.106 0.492 1.000 0.600 CB 1.080 Z: 21 10.104 1.701 0.226 0.523 0.950 0.600 CB 1.114 13 residues pruned to eliminate duplicates Z: 8 9.978 2.043 0.568 0.424 0.857 0.571 CB 1.486 8 residues pruned to eliminate duplicates Z: 10 10.757 1.658 0.520 0.593 1.000 0.333 N 1.302 21 residues pruned to eliminate duplicates Z: 10 7.827 1.689 0.492 0.401 0.889 0.333 CB 1.293 Z: 8 3.454 1.649 0.370 0.369 0.714 0.571 CB 0.931 Z: 7 2.551 1.538 0.558 0.304 0.667 0.500 CB 0.811 Z: 6 3.052 1.305 0.492 0.522 0.800 0.400 O 0.857 Z: 9 6.911 1.943 0.152 0.781 1.000 0.875 CB 0.852 9 residues pruned to eliminate duplicates Z: 6 3.342 1.305 0.392 0.497 0.800 0.600 CB 1.032 Z: 6 3.573 1.654 0.839 0.290 0.600 0.600 N 1.109 6 residues pruned to eliminate duplicates Z: 6 3.810 1.479 0.463 0.398 0.800 0.400 CB 1.096 Z: 8 6.417 1.718 0.181 0.543 1.000 0.857 CB 1.146 8 residues pruned to eliminate duplicates Z: 7 2.495 1.268 0.453 0.241 0.833 0.500 N 0.895 Z: 7 4.779 1.545 0.658 0.655 0.667 0.667 CB 0.989 Z: 6 4.166 1.555 0.627 0.362 0.600 0.600 N 1.423 Z: 9 7.554 1.716 0.434 0.762 0.750 0.375 CB 1.147 7 1.735 1.382 0.158 0.083 0.667 0.500 CA 1.138 ? Z: 6 2.163 1.548 0.167 0.534 0.800 0.400 CB 0.647 Z: 9 9.161 1.792 0.828 0.730 0.750 0.500 CB 1.072 Z: 9 3.385 1.620 0.225 0.288 0.750 0.375 CB 1.021 Z: 6 3.323 1.762 0.325 0.565 1.000 0.800 CB 0.597 6 residues pruned to eliminate duplicates Z: 8 6.519 1.828 0.539 0.628 0.714 0.429 CB 1.086 8 residues pruned to eliminate duplicates Z: 8 5.270 1.508 0.671 0.289 0.857 0.571 O 1.169 6 residues pruned to eliminate duplicates Z: 7 2.411 1.260 0.490 0.249 0.667 0.333 N 1.050 Z: 9 10.957 2.126 0.264 0.688 0.875 0.750 CB 1.386 9 residues pruned to eliminate duplicates Z: 6 2.484 1.379 0.034 0.584 0.800 0.600 CB 0.899 Z: 13 6.434 1.753 0.102 0.330 0.833 0.417 N 1.389 Z: 20 12.506 2.025 0.719 0.422 0.737 0.421 N 1.213 34 residues pruned to eliminate duplicates Z: 7 4.835 1.865 -0.270 0.750 1.000 0.833 CB 1.160 Z: 7 2.820 1.162 0.405 0.726 0.833 0.500 CB 0.690 6 residues pruned to eliminate duplicates Z: 9 6.526 1.879 0.304 0.799 0.750 0.625 CB 0.966 9 residues pruned to eliminate duplicates Z: 11 3.538 1.722 0.149 0.377 0.700 0.500 CB 0.921 10 residues pruned to eliminate duplicates Z: 7 9.954 1.555 1.134 0.830 0.833 0.667 N 1.105 Z: 9 7.509 1.867 0.335 0.717 0.875 0.875 CB 1.000 9 residues pruned to eliminate duplicates Z: 6 4.027 1.681 0.194 0.461 0.800 0.800 CB 1.167 Z: 8 5.893 1.580 0.041 0.840 1.000 0.714 CB 1.011 Z: 11 6.575 1.599 0.466 0.338 0.900 0.200 CB 1.176 Z: 6 2.586 1.587 0.763 0.402 0.800 0.400 CB 0.573 Z: 7 4.608 1.784 0.554 0.302 0.667 0.333 CB 1.269 Z: 8 4.641 1.504 0.358 0.385 1.000 0.571 CB 0.970 Z: 7 3.550 1.914 0.410 0.282 0.500 0.333 CB 1.374 7 residues pruned to eliminate duplicates 8 1.493 1.588 0.239 0.092 0.571 0.286 CB 0.848 ? Z: 8 3.141 1.370 0.717 0.210 0.714 0.286 N 0.995 Z: 6 4.494 1.673 0.557 0.434 0.600 0.600 CA 1.377 Z: 9 4.050 1.483 0.644 0.716 0.875 0.750 CB 0.552 9 residues pruned to eliminate duplicates Z: 7 2.914 1.643 0.327 0.272 0.667 0.333 N 1.060 Z: 6 8.487 1.790 0.304 0.796 1.000 0.600 CB 1.255 Z: 9 3.831 1.676 0.240 0.507 0.750 0.375 CB 0.863 6 1.402 1.410 0.159 0.296 0.600 0.600 CB 0.803 ? Z: 8 7.967 1.776 0.453 0.664 0.857 0.571 CB 1.170 8 residues pruned to eliminate duplicates Z: 7 5.825 1.810 0.572 0.356 1.000 0.500 N 0.977 Z: 6 3.349 1.797 0.121 0.381 0.800 0.200 CB 1.055 Z: 7 3.592 1.289 0.709 0.286 0.833 0.500 N 1.016 Z: 8 9.315 1.423 0.981 0.659 1.000 0.286 O 1.078 Z: 13 4.118 1.575 0.502 0.078 0.667 0.250 CB 1.305 12 residues pruned to eliminate duplicates Z: 13 10.798 1.789 0.230 0.559 1.000 0.750 CB 1.338 13 residues pruned to eliminate duplicates Z: 6 5.793 2.074 0.211 0.537 0.800 0.600 CB 1.243 6 residues pruned to eliminate duplicates Z: 6 3.266 1.408 0.304 0.358 0.800 0.600 CB 1.159 Z: 6 3.636 1.354 0.624 0.589 1.000 0.600 CB 0.679 Z: 15 5.192 1.630 0.182 0.292 0.929 0.286 CB 0.978 Z: 6 3.260 1.333 1.076 0.309 0.800 0.400 CB 0.814 Z: 6 2.333 1.199 0.790 0.155 0.800 0.400 CB 0.927 Z: 10 8.479 1.958 0.309 0.545 0.889 0.667 CB 1.187 10 residues pruned to eliminate duplicates Z: 14 11.678 2.074 0.187 0.621 0.923 0.692 CB 1.272 14 residues pruned to eliminate duplicates Z: 12 7.206 1.639 0.208 0.536 1.000 0.545 CB 1.059 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 5.204 1.647 0.142 0.423 0.800 0.400 CB 1.185 9 residues pruned to eliminate duplicates Z: 7 4.309 1.675 0.527 0.420 0.667 0.500 CB 1.121 7 residues pruned to eliminate duplicates Z: 7 5.696 1.815 0.491 0.238 0.833 0.500 CB 1.396 7 residues pruned to eliminate duplicates Z: 6 3.639 1.404 0.888 0.416 0.800 0.200 CA 0.837 6 residues pruned to eliminate duplicates Z: 6 5.637 1.844 0.740 0.376 0.800 0.400 CB 1.121 Z: 6 5.125 1.759 0.004 0.472 1.000 0.800 CB 1.336 5 residues pruned to eliminate duplicates Z: 7 3.346 1.460 0.505 0.357 0.833 0.500 CB 0.871 7 residues pruned to eliminate duplicates Z: 15 8.214 1.919 0.280 0.370 0.714 0.500 CB 1.438 25 residues pruned to eliminate duplicates Z: 6 2.591 1.205 0.368 0.437 1.000 0.800 CB 0.750 Z: 7 4.493 1.549 0.367 0.504 0.833 0.333 CB 1.035 Z: 6 4.190 1.561 0.237 0.417 0.800 0.200 O 1.323 Z: 7 5.026 1.452 0.714 0.431 0.833 0.500 CB 1.063 6 residues pruned to eliminate duplicates Z: 6 2.248 1.853 0.634 0.136 0.400 0.000 CB 1.304 5 residues pruned to eliminate duplicates Z: 8 5.727 1.323 0.387 0.693 1.000 0.429 N 0.988 Z: 6 9.293 1.639 0.597 0.863 1.000 1.000 CB 1.164 Z: 6 9.541 1.640 0.614 0.770 1.000 0.800 CA 1.269 12 residues pruned to eliminate duplicates Z: 6 13.908 1.699 0.914 0.836 1.000 1.000 CA 1.431 7 residues pruned to eliminate duplicates Z: 6 11.559 1.668 0.688 0.817 1.000 1.000 CB 1.394 6 residues pruned to eliminate duplicates Z: 6 10.325 1.692 0.784 0.790 0.800 0.600 N 1.482 6 residues pruned to eliminate duplicates Z: 8 8.927 1.782 0.506 0.540 0.857 0.143 O 1.410 6 residues pruned to eliminate duplicates Z: 8 7.364 1.640 0.485 0.811 0.857 0.714 CB 1.017 7 residues pruned to eliminate duplicates Z: 8 7.401 1.707 0.487 0.819 0.714 0.714 CB 1.170 8 residues pruned to eliminate duplicates Z: 8 7.577 1.758 0.402 0.598 0.857 0.286 CB 1.234 8 residues pruned to eliminate duplicates Z: 8 2.876 1.610 0.449 0.209 0.571 0.143 N 1.150 8 residues pruned to eliminate duplicates Z: 9 6.892 1.657 0.661 0.608 0.625 0.500 N 1.278 7 residues pruned to eliminate duplicates Z: 10 5.232 1.574 0.314 0.701 0.667 0.556 CB 1.053 10 residues pruned to eliminate duplicates Z: 8 5.312 1.683 0.530 0.763 0.571 0.429 CB 1.081 8 residues pruned to eliminate duplicates Z: 10 4.329 1.594 0.280 0.589 0.778 0.000 CB 0.836 9 residues pruned to eliminate duplicates Z: 10 9.930 1.540 0.481 0.794 0.889 0.222 CB 1.261 9 residues pruned to eliminate duplicates Z: 8 8.392 1.657 0.463 0.756 0.857 0.286 N 1.215 8 residues pruned to eliminate duplicates Z: 10 5.407 1.771 0.397 0.464 0.556 0.222 CB 1.360 10 residues pruned to eliminate duplicates Z: 11 7.192 1.726 0.719 0.471 0.600 0.100 O 1.316 8 residues pruned to eliminate duplicates Z: 9 5.610 1.519 0.469 0.750 0.875 0.375 CB 0.812 Z: 6 7.400 1.780 0.565 0.827 0.800 0.200 CB 1.119 6 residues pruned to eliminate duplicates Z: 8 6.827 1.499 0.477 0.804 1.000 0.286 CB 0.893 8 residues pruned to eliminate duplicates Z: 9 6.937 1.860 0.429 0.433 0.750 0.500 CB 1.319 9 residues pruned to eliminate duplicates Z: 16 9.911 1.849 0.449 0.439 0.800 0.333 CB 1.272 23 residues pruned to eliminate duplicates Z: 6 11.764 2.093 0.775 0.766 0.800 0.400 CB 1.398 6 residues pruned to eliminate duplicates Z: 12 12.719 1.608 0.672 0.827 1.000 0.455 CB 1.075 12 residues pruned to eliminate duplicates Z: 10 4.281 1.802 0.226 0.431 0.778 0.444 CB 0.892 10 residues pruned to eliminate duplicates Z: 10 6.954 1.964 0.062 0.528 0.889 0.556 CB 1.216 11 residues pruned to eliminate duplicates Z: 6 3.978 1.329 0.797 0.326 1.000 0.800 CB 0.902 6 residues pruned to eliminate duplicates Z: 7 8.298 2.208 0.332 0.542 0.833 0.667 CB 1.327 7 residues pruned to eliminate duplicates Z: 9 7.592 1.912 0.304 0.515 1.000 0.500 CB 1.061 5 residues pruned to eliminate duplicates Z: 6 5.321 1.771 0.448 0.463 0.800 0.200 CB 1.205 Z: 6 4.434 1.671 0.218 0.476 0.800 0.400 CB 1.248 6 residues pruned to eliminate duplicates Z: 11 8.147 1.995 0.076 0.521 0.900 0.600 CB 1.307 11 residues pruned to eliminate duplicates Z: 10 8.482 1.994 0.319 0.373 0.778 0.333 N 1.583 16 residues pruned to eliminate duplicates Z: 16 7.066 1.937 0.075 0.368 0.733 0.400 CB 1.376 16 residues pruned to eliminate duplicates Z: 15 5.872 1.894 0.051 0.343 0.786 0.286 CB 1.191 15 residues pruned to eliminate duplicates Z: 17 8.202 1.834 0.106 0.430 0.875 0.312 CB 1.242 13 residues pruned to eliminate duplicates Z: 6 3.878 1.643 0.353 0.387 0.800 0.600 CB 1.100 6 residues pruned to eliminate duplicates Z: 14 8.739 1.986 0.201 0.503 0.692 0.308 CB 1.463 14 residues pruned to eliminate duplicates Z: 16 8.466 1.907 0.091 0.473 0.800 0.400 CB 1.350 16 residues pruned to eliminate duplicates Z: 7 4.294 1.830 0.327 0.295 0.667 0.333 CA 1.361 7 residues pruned to eliminate duplicates Z: 7 3.552 1.750 0.317 0.616 0.500 0.167 CB 1.128 Z: 7 11.304 1.934 0.665 0.764 0.833 0.333 CB 1.361 7 residues pruned to eliminate duplicates Z: 8 8.665 1.808 0.518 0.746 0.857 0.571 CB 1.117 8 residues pruned to eliminate duplicates Z: 7 6.172 1.768 0.145 0.854 0.833 0.833 CB 1.103 7 residues pruned to eliminate duplicates Z: 7 8.919 1.925 0.366 0.792 0.833 0.833 CB 1.287 21 residues pruned to eliminate duplicates Z: 7 7.228 1.773 0.412 0.803 0.833 0.667 CB 1.085 7 residues pruned to eliminate duplicates Z: 9 9.941 1.900 0.348 0.488 1.000 0.625 CB 1.390 8 residues pruned to eliminate duplicates Z: 10 11.768 1.831 0.455 0.487 1.000 0.667 N 1.493 9 residues pruned to eliminate duplicates Z: 9 11.796 1.944 0.411 0.590 1.000 0.375 N 1.395 9 residues pruned to eliminate duplicates Z: 8 10.895 1.978 0.560 0.647 1.000 0.857 CB 1.164 8 residues pruned to eliminate duplicates Z: 10 8.832 1.893 0.441 0.457 0.889 0.444 N 1.269 10 residues pruned to eliminate duplicates Z: 10 11.061 1.876 0.448 0.513 1.000 0.556 N 1.339 10 residues pruned to eliminate duplicates Z: 11 9.083 1.800 0.471 0.537 0.900 0.400 N 1.162 11 residues pruned to eliminate duplicates Z: 10 12.441 1.983 0.453 0.552 1.000 0.556 N 1.368 10 residues pruned to eliminate duplicates Z: 13 14.379 1.714 0.736 0.722 1.000 0.333 CB 1.141 11 residues pruned to eliminate duplicates Z: 9 14.596 1.990 0.392 0.870 1.000 0.625 N 1.359 9 residues pruned to eliminate duplicates Z: 12 13.482 1.822 0.442 0.704 1.000 0.364 N 1.285 11 residues pruned to eliminate duplicates Z: 6 12.822 1.940 0.952 0.734 1.000 0.800 CB 1.227 6 residues pruned to eliminate duplicates Z: 10 9.802 1.917 0.558 0.676 0.889 0.556 CB 1.046 10 residues pruned to eliminate duplicates Z: 11 7.327 1.838 0.612 0.604 0.700 0.500 CB 1.012 11 residues pruned to eliminate duplicates Z: 10 11.704 1.925 0.533 0.810 0.889 0.444 CB 1.135 10 residues pruned to eliminate duplicates Z: 9 4.790 1.847 0.241 0.586 0.750 0.125 CB 0.907 9 residues pruned to eliminate duplicates Z: 10 6.513 1.942 0.247 0.546 0.778 0.333 CB 1.101 10 residues pruned to eliminate duplicates Z: 10 5.589 1.915 0.216 0.451 0.778 0.222 CB 1.082 10 residues pruned to eliminate duplicates Z: 9 4.993 1.848 0.281 0.546 0.750 0.125 CB 0.950 9 residues pruned to eliminate duplicates Z: 9 8.383 1.931 0.331 0.587 0.750 0.250 CB 1.414 9 residues pruned to eliminate duplicates Z: 9 12.419 1.905 0.471 0.807 0.875 0.250 CB 1.371 9 residues pruned to eliminate duplicates Z: 10 10.811 1.841 0.443 0.790 1.000 0.556 CB 1.051 9 residues pruned to eliminate duplicates Z: 11 7.687 1.726 0.730 0.721 0.600 0.000 N 1.112 11 residues pruned to eliminate duplicates Z: 6 4.314 1.679 0.649 0.350 0.600 0.600 CB 1.367 Z: 7 3.680 1.604 0.428 0.346 0.667 0.333 N 1.164 6 residues pruned to eliminate duplicates Z: 6 5.026 1.623 0.380 0.535 0.800 0.600 N 1.212 6 residues pruned to eliminate duplicates Z: 7 3.937 1.336 0.226 0.408 1.000 0.500 CA 1.080 7 residues pruned to eliminate duplicates Z: 10 7.927 1.988 0.281 0.566 0.778 0.667 CB 1.252 10 residues pruned to eliminate duplicates Z: 10 10.040 1.954 0.295 0.644 0.889 0.556 CB 1.301 10 residues pruned to eliminate duplicates Z: 8 6.936 1.955 0.156 0.644 0.857 0.429 CB 1.183 8 residues pruned to eliminate duplicates Z: 21 4.738 1.968 0.243 0.198 0.750 0.400 CB 0.827 8 residues pruned to eliminate duplicates Z: 7 7.715 1.926 0.379 0.588 0.833 0.500 CB 1.308 Z: 6 8.159 2.014 0.421 0.598 1.000 0.600 CB 1.161 6 residues pruned to eliminate duplicates Z: 7 8.262 2.082 0.214 0.517 1.000 0.500 CB 1.312 7 residues pruned to eliminate duplicates Z: 9 6.300 1.943 0.467 0.378 0.750 0.375 CB 1.187 9 residues pruned to eliminate duplicates Z: 10 4.324 1.910 0.004 0.450 0.667 0.333 CB 1.187 10 residues pruned to eliminate duplicates Z: 7 3.578 1.863 0.346 0.383 0.667 0.333 CB 0.990 Z: 13 18.342 2.356 0.218 0.676 1.000 0.667 CB 1.569 13 residues pruned to eliminate duplicates Z: 18 15.329 2.266 0.467 0.356 0.824 0.529 CB 1.586 18 residues pruned to eliminate duplicates Z: 13 8.628 2.115 0.482 0.237 0.750 0.417 CB 1.437 11 residues pruned to eliminate duplicates Z: 13 19.875 2.226 0.428 0.833 1.000 0.833 CB 1.353 15 residues pruned to eliminate duplicates Z: 13 20.229 2.231 0.458 0.792 1.000 0.750 CB 1.390 13 residues pruned to eliminate duplicates Z: 13 21.982 2.178 0.472 0.818 1.000 0.667 CB 1.502 13 residues pruned to eliminate duplicates Z: 21 19.624 2.205 0.487 0.540 0.850 0.600 CB 1.515 21 residues pruned to eliminate duplicates Z: 21 16.179 2.183 0.447 0.543 0.900 0.550 CB 1.220 21 residues pruned to eliminate duplicates Z: 13 18.145 2.246 0.657 0.538 0.833 0.500 CB 1.628 13 residues pruned to eliminate duplicates Z: 19 14.156 2.103 0.718 0.383 0.722 0.389 CB 1.448 19 residues pruned to eliminate duplicates Z: 14 15.011 2.316 0.794 0.484 0.769 0.308 CB 1.324 14 residues pruned to eliminate duplicates Z: 14 10.894 2.282 0.545 0.479 0.769 0.308 CB 1.138 14 residues pruned to eliminate duplicates Z: 12 8.403 2.039 0.554 0.469 0.727 0.364 CB 1.135 12 residues pruned to eliminate duplicates Z: 13 12.842 2.126 0.599 0.495 0.833 0.500 CB 1.316 13 residues pruned to eliminate duplicates Z: 14 9.494 2.105 0.691 0.375 0.692 0.308 CB 1.221 14 residues pruned to eliminate duplicates Z: 15 11.076 1.944 0.431 0.535 0.929 0.500 CB 1.108 15 residues pruned to eliminate duplicates Z: 17 12.623 2.064 0.399 0.589 0.875 0.438 CB 1.147 16 residues pruned to eliminate duplicates Z: 9 10.815 1.602 0.816 0.751 1.000 0.625 CB 1.051 9 residues pruned to eliminate duplicates Z: 17 12.702 1.990 0.507 0.537 0.875 0.438 CB 1.167 17 residues pruned to eliminate duplicates Z: 24 17.922 1.837 0.545 0.729 0.870 0.478 CB 1.232 24 residues pruned to eliminate duplicates Z: 22 15.493 1.994 0.613 0.492 0.810 0.429 CB 1.310 22 residues pruned to eliminate duplicates Z: 11 8.438 1.512 0.825 0.692 0.900 0.500 CB 0.901 17 residues pruned to eliminate duplicates Z: 7 8.576 1.674 0.587 0.755 1.000 0.667 CB 1.050 7 residues pruned to eliminate duplicates Z: 10 6.788 1.704 0.683 0.478 0.778 0.444 CB 1.038 10 residues pruned to eliminate duplicates Z: 7 6.351 1.773 0.438 0.448 0.833 0.333 CB 1.288 7 residues pruned to eliminate duplicates Z: 6 4.712 1.905 0.434 0.494 0.600 0.000 CB 1.293 6 residues pruned to eliminate duplicates Z: 6 4.425 1.834 0.422 0.449 0.600 0.200 CA 1.332 6 residues pruned to eliminate duplicates Z: 8 6.233 1.537 0.716 0.490 0.857 0.429 CB 1.053 8 residues pruned to eliminate duplicates Z: 13 4.622 1.686 0.103 0.451 0.750 0.333 N 1.006 12 residues pruned to eliminate duplicates Z: 7 6.123 1.731 0.503 0.594 0.833 0.500 N 1.054 7 residues pruned to eliminate duplicates Z: 9 8.165 1.976 0.457 0.453 0.875 0.625 CB 1.202 17 residues pruned to eliminate duplicates Z: 10 8.549 1.822 0.374 0.541 0.889 0.444 CB 1.230 10 residues pruned to eliminate duplicates Z: 8 5.279 1.620 0.932 0.291 0.714 0.286 N 1.128 8 residues pruned to eliminate duplicates Z: 10 9.232 1.886 0.512 0.405 1.000 0.111 CB 1.193 10 residues pruned to eliminate duplicates Z: 14 7.765 1.596 0.545 0.624 0.846 0.615 CB 0.918 14 residues pruned to eliminate duplicates 253 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 8 D: 13 E: 8 F: 6 G: 6 H: 8 I: 10 J: 6 K: 7 L: 7 M: 6 N: 11 O: 15 P: 12 Q: 24 R: 8 S: 10 T: 12 U: 10 V: 7 W: 23 X: 10 Y: 10 CC for partial structure against native data = 12.00 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.498, Connect. = 0.680 for dens.mod. cycle 1 = 0.300, Contrast = 0.568, Connect. = 0.699 for dens.mod. cycle 2 = 0.300, Contrast = 0.588, Connect. = 0.728 for dens.mod. cycle 3 = 0.300, Contrast = 0.578, Connect. = 0.734 for dens.mod. cycle 4 = 0.300, Contrast = 0.572, Connect. = 0.740 for dens.mod. cycle 5 = 0.300, Contrast = 0.568, Connect. = 0.744 for dens.mod. cycle 6 = 0.300, Contrast = 0.566, Connect. = 0.747 for dens.mod. cycle 7 = 0.300, Contrast = 0.564, Connect. = 0.750 for dens.mod. cycle 8 = 0.300, Contrast = 0.563, Connect. = 0.753 for dens.mod. cycle 9 = 0.300, Contrast = 0.561, Connect. = 0.754 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.72 - 4.51 - 3.93 - 3.56 - 3.31 - 3.11 - 2.95 - 2.82 - 2.71 - 2.60 0.663 0.680 0.674 0.650 0.634 0.578 0.526 0.481 0.396 0.363 0.803 0.844 0.840 0.810 0.792 0.738 0.687 0.645 0.538 0.491 N 3654 3691 3655 3708 3541 3688 3672 3636 3651 3597 Estimated mean FOM = 0.565 Pseudo-free CC = 59.67 % Best trace (cycle 1 with CC 29.76%) was saved as ./2pgc-2.5-parrot-noncs/2pgc-2.5-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.8 - Setup, data input and phasing 39.6 - FFTs and peak-searches 124.5 - Sphere of influence 2.6 - Rest of density modification 0.0 - Alpha-helix search 5329.6 - Tripeptide search 20233.0 - Chain tracing 0.0 - NCS analysis 189.9 - B-value refinement for trace 1.9 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 07:29:58 Total time: 25921.78 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 436.5 Used memory is bytes: 65846104