null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 01:34:29 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: ./2fqp-1.8-parrot-noncs/2fqp-1.8-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2fqp-1.8-parrot-noncs/2fqp-1.8-parrot-noncs.ins Phases from ./2fqp-1.8-parrot-noncs/2fqp-1.8-parrot-noncs.phi Native data from ./2fqp-1.8-parrot-noncs/2fqp-1.8-parrot-noncs.hkl Listing output to ./2fqp-1.8-parrot-noncs/2fqp-1.8-parrot-noncs.lst Phases output to ./2fqp-1.8-parrot-noncs/2fqp-1.8-parrot-noncs.phs Poly-Ala trace output to ./2fqp-1.8-parrot-noncs/2fqp-1.8-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 1 21 1 Allowed origin shift code: 2 27534 Reflections read from file ./2fqp-1.8-parrot-noncs/2fqp-1.8-parrot-noncs.phi 27534 Reflections read from file ./2fqp-1.8-parrot-noncs/2fqp-1.8-parrot-noncs.hkl 27534 Unique data, highest resolution = 1.800 Angstroms Anisotropic scaling: intensities multiplied by -0.000181h^2 +0.000057k^2 +0.000016l^2 +0.000000kl +0.000094hl +0.000000hk 2653 Reflections with d > 2.000 and 0 in range 2.000 > d > 1.800 added Density sharpening factor set to 1.05 Fourier grid = 64 x 256 x 45 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.744 = 0.300, Contrast = 0.211, Connect. = 0.656 for dens.mod. cycle 1 = 0.300, Contrast = 0.277, Connect. = 0.678 for dens.mod. cycle 2 = 0.300, Contrast = 0.356, Connect. = 0.710 for dens.mod. cycle 3 = 0.300, Contrast = 0.385, Connect. = 0.719 for dens.mod. cycle 4 = 0.300, Contrast = 0.402, Connect. = 0.725 for dens.mod. cycle 5 = 0.300, Contrast = 0.414, Connect. = 0.727 for dens.mod. cycle 6 = 0.300, Contrast = 0.422, Connect. = 0.729 for dens.mod. cycle 7 = 0.300, Contrast = 0.429, Connect. = 0.731 for dens.mod. cycle 8 = 0.300, Contrast = 0.434, Connect. = 0.732 for dens.mod. cycle 9 = 0.300, Contrast = 0.438, Connect. = 0.732 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2710 peaks > 0.5 sigma used to seed fragment search Space for about 373 unique residues taking solvent into account 486 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 16.461 1.862 0.922 0.528 0.889 0.556 CB 1.187 B: 20 16.404 1.865 0.844 0.547 0.895 0.579 CB 1.168 19 residues pruned to eliminate duplicates C: 20 16.527 1.978 0.877 0.521 0.895 0.632 CB 1.118 D: 16 13.148 1.916 1.083 0.462 0.933 0.800 CB 0.948 16 residues pruned to eliminate duplicates E: 19 18.655 2.038 1.018 0.510 0.944 0.611 CB 1.121 19 residues pruned to eliminate duplicates F: 20 13.041 1.895 0.560 0.530 0.789 0.684 CB 1.245 19 residues pruned to eliminate duplicates G: 7 9.002 1.876 1.040 0.592 0.833 0.667 CB 1.055 6 residues pruned to eliminate duplicates H: 20 17.514 1.848 0.941 0.593 0.895 0.632 CB 1.146 20 residues pruned to eliminate duplicates I: 11 6.572 1.739 0.476 0.413 0.700 0.500 CB 1.267 J: 20 17.409 1.911 1.080 0.438 0.842 0.579 CA 1.272 20 residues pruned to eliminate duplicates K: 14 12.086 1.830 0.796 0.603 0.923 0.846 CB 1.002 L: 20 20.546 2.033 1.033 0.481 0.895 0.526 CB 1.299 21 residues pruned to eliminate duplicates M: 13 7.302 1.782 0.676 0.282 0.750 0.583 CB 1.203 N: 16 11.600 1.756 0.782 0.375 0.867 0.600 CB 1.262 6 residues pruned to eliminate duplicates O: 7 11.240 1.879 1.155 0.528 0.833 0.500 CB 1.323 P: 12 13.494 1.743 0.862 0.616 1.000 0.636 CB 1.123 Q: 10 9.884 1.950 0.876 0.350 0.778 0.444 CB 1.363 13 residues pruned to eliminate duplicates R: 9 7.022 1.524 0.715 0.613 0.875 0.750 CB 0.975 S: 14 14.996 1.845 0.881 0.537 0.923 0.846 CA 1.252 14 residues pruned to eliminate duplicates T: 10 7.853 1.764 0.400 0.526 0.778 0.778 CB 1.328 10 residues pruned to eliminate duplicates U: 8 15.487 1.929 1.090 0.610 1.000 0.571 CA 1.309 8 residues pruned to eliminate duplicates V: 6 9.382 1.824 0.525 0.639 1.000 1.000 CA 1.324 6 residues pruned to eliminate duplicates W: 8 4.858 1.592 0.418 0.580 0.857 0.714 CB 0.879 8 residues pruned to eliminate duplicates X: 7 6.646 1.663 0.858 0.796 1.000 0.833 CB 0.677 Y: 11 11.948 1.886 1.069 0.689 0.900 0.900 CB 0.905 Z: 21 22.166 1.956 1.234 0.531 0.950 0.700 CB 1.158 20 residues pruned to eliminate duplicates Z: 22 16.636 1.799 0.972 0.571 0.905 0.762 CB 1.056 21 residues pruned to eliminate duplicates Z: 9 8.519 1.876 0.798 0.518 1.000 0.750 CB 0.877 Z: 19 12.193 1.828 0.818 0.535 0.889 0.722 CB 0.940 14 residues pruned to eliminate duplicates Z: 6 7.621 1.741 0.386 0.639 1.000 0.600 CA 1.240 Z: 10 9.201 1.786 0.671 0.685 1.000 0.778 CB 0.867 10 residues pruned to eliminate duplicates Z: 20 16.355 1.937 0.887 0.541 0.895 0.789 CB 1.102 20 residues pruned to eliminate duplicates Z: 17 12.145 1.808 0.976 0.502 0.875 0.562 CB 0.969 Z: 21 12.279 1.902 0.521 0.309 0.900 0.450 CA 1.304 Z: 8 6.871 1.690 0.962 0.479 0.714 0.714 CA 1.120 8 residues pruned to eliminate duplicates Z: 13 11.360 1.768 0.770 0.539 0.917 0.667 CB 1.100 Z: 9 14.728 1.974 0.790 0.768 1.000 0.750 CB 1.161 9 residues pruned to eliminate duplicates Z: 22 11.613 1.701 0.653 0.443 0.905 0.667 CB 1.057 11 residues pruned to eliminate duplicates Z: 21 12.361 1.781 0.663 0.417 0.900 0.750 CB 1.130 21 residues pruned to eliminate duplicates Z: 25 16.056 1.816 0.762 0.474 0.833 0.667 CA 1.262 8 residues pruned to eliminate duplicates Z: 10 7.682 1.732 1.048 0.394 0.778 0.778 CA 1.039 10 residues pruned to eliminate duplicates Z: 15 16.821 1.915 1.037 0.534 1.000 0.714 CB 1.115 15 residues pruned to eliminate duplicates Z: 13 11.032 1.863 0.579 0.475 0.833 0.833 CB 1.333 14 residues pruned to eliminate duplicates Z: 7 5.003 1.761 0.214 0.629 1.000 1.000 CB 0.846 7 residues pruned to eliminate duplicates Z: 12 11.123 1.803 0.921 0.582 0.818 0.545 CB 1.094 12 residues pruned to eliminate duplicates Z: 10 11.698 1.813 1.094 0.696 0.889 0.889 CB 0.966 10 residues pruned to eliminate duplicates Z: 12 9.037 1.668 0.857 0.672 0.909 0.636 CB 0.826 12 residues pruned to eliminate duplicates Z: 10 10.477 1.833 0.712 0.476 1.000 0.667 CA 1.140 10 residues pruned to eliminate duplicates Z: 23 7.480 1.822 0.452 0.325 0.773 0.591 CB 0.946 22 residues pruned to eliminate duplicates 7 1.552 1.495 0.041 0.083 0.667 0.500 CB 1.047 ? Z: 16 11.153 1.834 0.568 0.523 0.867 0.733 CB 1.129 16 residues pruned to eliminate duplicates Z: 7 8.091 1.560 0.431 0.658 1.000 0.833 CA 1.278 Z: 21 14.527 1.856 0.518 0.425 0.900 0.450 CB 1.385 18 residues pruned to eliminate duplicates Z: 10 14.901 1.934 1.136 0.649 1.000 0.889 CB 1.046 11 residues pruned to eliminate duplicates Z: 16 15.866 1.816 1.109 0.534 0.867 0.667 CB 1.194 16 residues pruned to eliminate duplicates Z: 10 8.203 1.729 0.464 0.596 1.000 0.667 CB 0.985 10 residues pruned to eliminate duplicates Z: 13 11.163 1.816 0.810 0.491 0.833 0.667 CA 1.188 13 residues pruned to eliminate duplicates Z: 11 3.080 1.440 0.692 0.372 0.700 0.500 CB 0.655 Z: 18 8.509 1.653 0.534 0.352 0.765 0.529 CB 1.249 15 residues pruned to eliminate duplicates Z: 8 10.572 1.722 0.586 0.648 1.000 0.714 CA 1.275 8 residues pruned to eliminate duplicates Z: 13 9.303 1.790 1.162 0.695 0.833 0.750 CB 0.697 13 residues pruned to eliminate duplicates Z: 13 8.937 1.685 0.382 0.509 0.917 0.500 CB 1.197 14 residues pruned to eliminate duplicates Z: 8 10.491 1.798 0.917 0.564 0.857 0.714 CB 1.262 8 residues pruned to eliminate duplicates Z: 20 8.683 1.944 0.648 0.327 0.737 0.632 CB 1.020 19 residues pruned to eliminate duplicates Z: 8 5.699 1.667 0.291 0.622 0.857 0.714 CB 1.041 Z: 10 5.119 1.631 0.530 0.360 0.778 0.556 CB 1.022 10 residues pruned to eliminate duplicates Z: 17 10.083 1.841 0.572 0.448 0.938 0.750 CB 0.980 17 residues pruned to eliminate duplicates Z: 17 11.666 1.828 0.952 0.479 0.938 0.688 CB 0.891 19 residues pruned to eliminate duplicates Z: 10 9.537 2.003 0.863 0.440 0.889 0.778 CB 1.019 10 residues pruned to eliminate duplicates Z: 25 11.803 1.737 0.702 0.303 0.833 0.458 CB 1.218 19 residues pruned to eliminate duplicates Z: 8 8.414 1.785 0.506 0.649 0.857 0.714 CB 1.201 8 residues pruned to eliminate duplicates Z: 11 7.997 1.844 0.258 0.485 0.900 0.600 CB 1.230 11 residues pruned to eliminate duplicates Z: 9 10.378 1.759 0.819 0.462 0.875 0.625 C 1.363 9 residues pruned to eliminate duplicates Z: 16 8.097 1.659 0.730 0.404 1.000 0.600 CB 0.806 7 residues pruned to eliminate duplicates Z: 22 10.993 1.821 0.624 0.461 0.905 0.571 CB 0.933 20 residues pruned to eliminate duplicates Z: 23 17.979 1.916 1.080 0.536 0.909 0.682 CB 1.021 23 residues pruned to eliminate duplicates Z: 12 6.559 1.732 0.509 0.396 0.818 0.273 CA 1.033 5 residues pruned to eliminate duplicates Z: 17 10.291 1.854 0.929 0.444 0.875 0.750 CB 0.871 10 residues pruned to eliminate duplicates Z: 8 2.245 1.462 0.269 0.569 0.857 0.571 CB 0.499 Z: 9 7.572 1.721 1.026 0.533 0.750 0.500 CB 0.992 Z: 7 9.164 1.865 1.114 0.705 0.667 0.667 CA 1.182 7 residues pruned to eliminate duplicates Z: 12 13.548 1.835 0.651 0.616 1.000 0.909 CB 1.208 13 residues pruned to eliminate duplicates Z: 21 14.628 1.836 0.797 0.514 0.900 0.700 CB 1.087 21 residues pruned to eliminate duplicates Z: 13 15.471 1.827 0.834 0.604 1.000 0.750 CA 1.207 13 residues pruned to eliminate duplicates Z: 7 11.995 1.814 1.291 0.655 0.833 0.500 CB 1.225 7 residues pruned to eliminate duplicates Z: 35 13.398 1.778 0.558 0.392 0.941 0.706 CB 0.988 34 residues pruned to eliminate duplicates Z: 11 11.440 1.730 0.978 0.667 1.000 1.000 CB 0.906 11 residues pruned to eliminate duplicates Z: 11 17.019 1.967 0.894 0.737 1.000 0.800 CB 1.168 12 residues pruned to eliminate duplicates Z: 6 2.217 1.456 0.797 0.299 0.600 0.600 CB 0.790 5 residues pruned to eliminate duplicates Z: 8 8.158 1.674 0.595 0.542 1.000 0.857 CB 1.109 8 residues pruned to eliminate duplicates Z: 8 11.195 1.662 0.841 0.675 1.000 0.714 CB 1.177 8 residues pruned to eliminate duplicates Z: 6 2.471 1.161 0.285 0.469 0.800 0.400 CA 0.956 Z: 10 14.622 2.016 0.788 0.553 0.889 0.778 CA 1.445 19 residues pruned to eliminate duplicates Z: 9 9.735 1.630 0.704 0.568 1.000 0.500 CB 1.160 Z: 6 6.513 1.553 0.562 0.686 0.800 0.800 CB 1.265 6 residues pruned to eliminate duplicates Z: 20 11.118 1.839 0.887 0.520 0.842 0.737 CB 0.856 19 residues pruned to eliminate duplicates Z: 19 13.144 1.909 0.955 0.474 0.889 0.556 CB 0.960 21 residues pruned to eliminate duplicates Z: 7 7.114 1.452 0.711 0.763 0.833 0.833 C 1.111 7 residues pruned to eliminate duplicates Z: 10 12.317 1.789 1.124 0.493 0.778 0.778 CA 1.399 7 residues pruned to eliminate duplicates Z: 6 7.492 1.843 1.277 0.525 0.800 0.600 CB 0.973 6 residues pruned to eliminate duplicates Z: 21 15.906 1.887 0.927 0.465 0.900 0.650 CB 1.126 21 residues pruned to eliminate duplicates Z: 7 7.950 1.711 0.915 0.536 0.833 0.833 CB 1.147 7 residues pruned to eliminate duplicates Z: 15 10.440 1.879 0.433 0.549 1.000 0.714 CB 0.988 19 residues pruned to eliminate duplicates Z: 12 9.864 1.758 0.679 0.524 0.909 0.818 CB 1.083 12 residues pruned to eliminate duplicates Z: 7 6.795 1.770 0.276 0.487 1.000 0.667 CA 1.244 7 residues pruned to eliminate duplicates Z: 17 11.907 1.850 0.599 0.331 0.938 0.688 CA 1.292 17 residues pruned to eliminate duplicates Z: 12 14.285 1.838 0.734 0.642 0.909 0.727 CB 1.302 22 residues pruned to eliminate duplicates Z: 11 5.361 1.752 0.873 0.464 0.900 0.600 CB 0.595 11 residues pruned to eliminate duplicates Z: 9 14.955 1.791 0.981 0.715 1.000 0.875 CA 1.226 9 residues pruned to eliminate duplicates Z: 12 5.881 1.606 0.648 0.251 0.909 0.727 CA 0.981 12 residues pruned to eliminate duplicates Z: 8 11.632 2.049 0.644 0.809 0.857 0.714 CB 1.164 8 residues pruned to eliminate duplicates Z: 6 3.551 1.370 -0.012 0.834 1.000 0.600 CA 0.879 6 residues pruned to eliminate duplicates Z: 9 7.383 1.855 0.318 0.445 0.875 0.875 CB 1.292 6 residues pruned to eliminate duplicates Z: 7 7.035 1.710 0.672 0.420 0.833 0.500 CB 1.310 7 residues pruned to eliminate duplicates Z: 13 10.941 1.792 0.867 0.632 0.833 0.833 CB 1.001 13 residues pruned to eliminate duplicates Z: 13 10.505 1.783 0.482 0.402 0.917 0.667 CB 1.388 13 residues pruned to eliminate duplicates Z: 7 3.469 1.461 0.400 0.534 0.667 0.667 C 1.004 7 residues pruned to eliminate duplicates Z: 13 11.404 1.696 0.685 0.566 0.917 0.667 CB 1.178 15 residues pruned to eliminate duplicates Z: 7 7.004 1.669 0.571 0.697 0.833 0.833 CB 1.094 7 residues pruned to eliminate duplicates Z: 13 10.984 1.808 0.760 0.651 0.833 0.667 CB 1.039 13 residues pruned to eliminate duplicates Z: 8 3.233 1.445 -0.102 0.425 0.857 0.429 CB 1.188 Z: 15 10.934 1.644 0.788 0.537 0.786 0.643 CB 1.219 15 residues pruned to eliminate duplicates Z: 15 9.214 1.663 0.505 0.384 0.929 0.571 CB 1.198 14 residues pruned to eliminate duplicates Z: 10 8.544 1.730 0.762 0.491 1.000 0.778 CB 0.942 10 residues pruned to eliminate duplicates Z: 7 2.671 1.454 0.710 0.264 0.667 0.500 CA 0.861 Z: 10 8.952 1.840 0.568 0.637 0.889 0.778 CA 1.024 10 residues pruned to eliminate duplicates Z: 8 8.206 1.569 0.747 0.662 1.000 0.857 CB 0.974 8 residues pruned to eliminate duplicates Z: 20 19.362 1.929 1.019 0.549 0.947 0.579 CB 1.148 21 residues pruned to eliminate duplicates 6 1.548 1.150 0.189 0.415 0.800 0.600 C 0.691 ? Z: 18 7.776 1.622 0.420 0.522 0.882 0.765 CB 0.909 17 residues pruned to eliminate duplicates Z: 8 5.986 1.932 0.419 0.641 1.000 0.857 CB 0.723 8 residues pruned to eliminate duplicates Z: 13 7.481 1.524 0.670 0.457 0.917 0.583 CA 0.967 12 residues pruned to eliminate duplicates Z: 7 9.183 1.858 0.461 0.605 1.000 1.000 CA 1.250 7 residues pruned to eliminate duplicates Z: 15 7.766 1.600 0.522 0.427 0.929 0.571 CB 0.990 8 residues pruned to eliminate duplicates Z: 10 7.769 1.553 0.947 0.492 0.889 0.667 CB 0.972 10 residues pruned to eliminate duplicates Z: 17 10.151 1.829 0.547 0.376 0.875 0.438 CB 1.171 17 residues pruned to eliminate duplicates Z: 8 6.144 1.448 0.724 0.705 0.857 0.857 CB 0.901 8 residues pruned to eliminate duplicates Z: 11 9.767 1.744 0.705 0.342 1.000 0.800 CA 1.233 11 residues pruned to eliminate duplicates Z: 17 5.364 1.601 0.231 0.267 0.812 0.438 CB 1.092 19 residues pruned to eliminate duplicates Z: 7 3.133 1.735 0.409 0.241 0.667 0.500 CB 1.059 7 residues pruned to eliminate duplicates Z: 17 10.201 1.800 0.521 0.485 0.938 0.562 CB 1.008 11 residues pruned to eliminate duplicates Z: 6 7.279 1.839 0.550 0.514 1.000 1.000 CB 1.126 6 residues pruned to eliminate duplicates Z: 11 4.232 1.534 0.728 0.383 0.700 0.400 CB 0.818 9 residues pruned to eliminate duplicates Z: 9 5.631 1.763 0.539 0.185 0.875 0.625 CA 1.224 Z: 8 4.452 1.280 0.914 0.409 0.714 0.429 CA 1.058 7 residues pruned to eliminate duplicates Z: 14 8.818 1.745 0.633 0.456 0.846 0.615 CB 1.061 14 residues pruned to eliminate duplicates Z: 21 12.589 1.820 0.805 0.471 0.800 0.700 CB 1.103 21 residues pruned to eliminate duplicates Z: 12 8.902 1.569 0.706 0.640 0.909 0.545 CA 0.968 9 residues pruned to eliminate duplicates Z: 6 10.043 1.811 0.493 0.786 1.000 1.000 CA 1.292 7 residues pruned to eliminate duplicates Z: 6 4.071 1.487 0.752 0.511 0.800 0.600 CB 0.864 6 residues pruned to eliminate duplicates Z: 11 12.076 1.913 0.661 0.531 0.900 0.600 CB 1.295 12 residues pruned to eliminate duplicates Z: 6 4.020 1.700 0.389 0.552 0.800 0.600 CA 0.905 6 residues pruned to eliminate duplicates Z: 8 4.669 1.812 0.390 0.351 1.000 0.571 CB 0.823 8 residues pruned to eliminate duplicates Z: 7 2.334 1.632 -0.123 0.400 0.833 0.500 CB 0.888 7 residues pruned to eliminate duplicates Z: 22 8.834 1.704 0.389 0.394 0.857 0.524 CB 1.063 22 residues pruned to eliminate duplicates Z: 9 4.518 1.462 0.224 0.430 1.000 0.500 CB 0.960 Z: 11 5.515 1.375 0.862 0.375 0.900 0.400 CA 0.864 6 residues pruned to eliminate duplicates Z: 18 13.467 1.744 0.707 0.449 0.941 0.529 CB 1.228 18 residues pruned to eliminate duplicates Z: 18 14.534 1.821 0.946 0.501 0.882 0.647 CB 1.126 17 residues pruned to eliminate duplicates Z: 11 6.443 1.630 0.348 0.577 0.900 0.800 CB 0.956 11 residues pruned to eliminate duplicates Z: 17 10.430 1.698 0.568 0.454 0.938 0.562 CB 1.096 17 residues pruned to eliminate duplicates Z: 10 6.944 1.752 0.420 0.506 1.000 0.778 CB 0.925 10 residues pruned to eliminate duplicates Z: 23 7.663 1.702 0.307 0.432 0.818 0.545 CB 0.964 14 residues pruned to eliminate duplicates Z: 21 12.251 1.780 0.492 0.419 0.950 0.650 CB 1.182 21 residues pruned to eliminate duplicates Z: 7 7.533 1.600 0.425 0.763 0.833 0.667 C 1.282 15 residues pruned to eliminate duplicates Z: 20 9.512 1.851 0.845 0.480 0.895 0.737 CB 0.728 20 residues pruned to eliminate duplicates Z: 6 5.249 1.323 0.445 0.815 1.000 0.800 N 0.933 6 residues pruned to eliminate duplicates Z: 11 6.357 1.768 0.576 0.419 0.700 0.500 CB 1.122 11 residues pruned to eliminate duplicates Z: 13 5.439 1.522 0.342 0.453 0.750 0.583 CB 1.076 13 residues pruned to eliminate duplicates Z: 6 3.003 1.470 0.100 0.298 0.800 0.400 N 1.301 Z: 20 10.302 1.898 0.702 0.456 0.895 0.737 CB 0.855 20 residues pruned to eliminate duplicates Z: 32 9.715 1.762 0.352 0.358 0.839 0.613 CB 1.018 32 residues pruned to eliminate duplicates Z: 14 12.595 1.877 0.774 0.583 0.923 0.692 CB 1.049 14 residues pruned to eliminate duplicates Z: 7 8.909 1.904 0.812 0.551 0.833 0.667 CB 1.203 7 residues pruned to eliminate duplicates 8 1.992 1.421 0.142 0.484 0.857 0.714 CB 0.550 ? Z: 11 10.365 1.777 0.851 0.520 0.900 0.600 CB 1.086 16 residues pruned to eliminate duplicates Z: 10 4.433 1.624 0.381 0.229 0.889 0.667 CB 1.016 Z: 23 11.160 1.658 0.709 0.408 0.864 0.682 CB 1.072 23 residues pruned to eliminate duplicates Z: 6 2.865 1.504 0.516 0.607 0.800 0.800 CB 0.635 6 residues pruned to eliminate duplicates Z: 20 10.440 1.831 0.868 0.512 0.895 0.684 CB 0.773 19 residues pruned to eliminate duplicates Z: 9 3.091 1.604 0.357 0.193 0.750 0.500 CB 0.965 9 residues pruned to eliminate duplicates Z: 16 12.060 1.722 0.557 0.509 0.933 0.733 CA 1.232 16 residues pruned to eliminate duplicates Z: 6 7.209 1.706 0.856 0.627 0.800 0.800 CB 1.129 6 residues pruned to eliminate duplicates Z: 9 9.362 1.643 0.714 0.682 0.875 0.625 CB 1.137 9 residues pruned to eliminate duplicates Z: 6 2.793 1.134 0.272 0.557 1.000 0.800 CB 0.819 Z: 13 6.383 1.656 0.430 0.347 0.833 0.583 CB 1.102 13 residues pruned to eliminate duplicates Z: 13 8.973 1.704 0.345 0.453 0.917 0.500 CB 1.294 13 residues pruned to eliminate duplicates Z: 8 4.640 1.615 0.424 0.382 0.714 0.286 CB 1.210 8 residues pruned to eliminate duplicates Z: 11 7.933 1.766 0.449 0.404 1.000 0.800 CB 1.085 11 residues pruned to eliminate duplicates Z: 8 2.504 1.276 0.140 0.336 0.857 0.429 N 0.908 Z: 9 7.956 1.455 1.169 0.573 1.000 0.750 CB 0.831 10 residues pruned to eliminate duplicates Z: 13 13.026 1.879 0.851 0.438 0.917 0.667 CB 1.257 13 residues pruned to eliminate duplicates Z: 7 5.304 1.526 0.855 0.540 0.833 0.500 CA 0.883 7 residues pruned to eliminate duplicates Z: 8 6.313 1.778 0.317 0.556 1.000 0.571 CA 0.965 8 residues pruned to eliminate duplicates Z: 12 5.935 1.491 0.800 0.376 0.818 0.364 CB 0.930 12 residues pruned to eliminate duplicates Z: 6 5.637 1.658 0.390 0.648 0.800 0.800 CB 1.191 6 residues pruned to eliminate duplicates Z: 9 4.124 1.503 0.129 0.528 0.875 0.500 CB 0.956 Z: 9 5.565 1.788 0.607 0.443 0.750 0.500 CB 0.968 9 residues pruned to eliminate duplicates Z: 7 5.792 1.458 0.672 0.631 0.833 0.833 CB 1.029 7 residues pruned to eliminate duplicates Z: 14 11.563 1.874 0.778 0.291 0.923 0.615 CB 1.318 23 residues pruned to eliminate duplicates Z: 11 4.878 1.590 0.591 0.284 0.700 0.300 CB 1.112 11 residues pruned to eliminate duplicates Z: 7 4.628 1.541 0.478 0.510 0.833 0.667 CA 0.985 Z: 8 4.447 1.582 0.112 0.419 0.857 0.429 C 1.213 8 residues pruned to eliminate duplicates Z: 11 15.157 1.836 1.116 0.750 1.000 0.900 CB 0.987 11 residues pruned to eliminate duplicates Z: 12 10.425 1.791 0.926 0.684 0.818 0.818 CB 0.940 12 residues pruned to eliminate duplicates Z: 12 4.949 1.384 0.448 0.381 0.818 0.455 CB 1.033 10 residues pruned to eliminate duplicates Z: 11 8.322 1.705 0.909 0.524 0.900 0.800 CB 0.877 11 residues pruned to eliminate duplicates Z: 6 4.378 1.576 0.050 0.463 1.000 0.800 CB 1.229 Z: 13 9.803 1.637 0.450 0.514 1.000 0.667 CB 1.176 13 residues pruned to eliminate duplicates Z: 7 6.535 1.646 0.602 0.682 0.833 0.667 CB 1.028 7 residues pruned to eliminate duplicates Z: 8 3.651 1.432 0.414 0.412 0.714 0.429 N 1.046 Z: 14 7.901 1.663 1.064 0.448 0.846 0.462 CB 0.796 Z: 11 14.365 1.870 0.844 0.705 1.000 0.900 CB 1.093 11 residues pruned to eliminate duplicates Z: 9 8.060 1.559 0.823 0.655 0.750 0.750 CB 1.157 9 residues pruned to eliminate duplicates Z: 11 17.349 1.925 1.044 0.701 1.000 0.800 CB 1.161 11 residues pruned to eliminate duplicates Z: 6 2.540 1.180 0.777 0.299 1.000 0.400 CB 0.678 4 residues pruned to eliminate duplicates Z: 9 6.257 1.499 1.071 0.487 1.000 0.875 CB 0.722 8 residues pruned to eliminate duplicates Z: 12 12.957 1.772 1.012 0.690 0.818 0.727 CB 1.126 12 residues pruned to eliminate duplicates Z: 10 11.472 1.875 0.667 0.651 0.889 0.889 CA 1.195 10 residues pruned to eliminate duplicates Z: 16 14.238 1.753 0.972 0.415 1.000 0.733 CB 1.162 23 residues pruned to eliminate duplicates Z: 14 9.635 1.941 0.509 0.396 0.923 0.615 CB 1.103 14 residues pruned to eliminate duplicates Z: 31 16.374 1.790 0.642 0.435 0.933 0.567 CB 1.165 32 residues pruned to eliminate duplicates Z: 9 5.788 1.726 0.989 0.289 0.750 0.375 CB 1.007 8 residues pruned to eliminate duplicates Z: 7 4.568 1.430 0.245 0.557 1.000 0.667 CB 0.991 Z: 8 5.676 1.442 0.677 0.612 1.000 0.857 CB 0.798 8 residues pruned to eliminate duplicates Z: 11 9.766 1.683 0.525 0.447 1.000 0.800 CA 1.271 7 1.967 1.239 0.299 0.339 0.833 0.500 CB 0.713 ? Z: 19 8.155 1.710 0.782 0.404 0.833 0.556 CB 0.838 19 residues pruned to eliminate duplicates Z: 11 12.216 1.730 0.781 0.651 0.900 0.900 CA 1.210 11 residues pruned to eliminate duplicates Z: 19 10.612 1.770 0.585 0.591 0.944 0.833 CB 0.866 19 residues pruned to eliminate duplicates Z: 17 7.654 1.941 0.146 0.403 0.938 0.625 CB 1.016 17 residues pruned to eliminate duplicates Z: 13 7.035 1.628 0.774 0.427 0.917 0.583 CB 0.828 13 residues pruned to eliminate duplicates Z: 10 8.437 1.609 0.758 0.519 0.889 0.889 CB 1.097 10 residues pruned to eliminate duplicates Z: 10 5.494 1.741 0.159 0.682 0.889 0.556 CB 0.864 10 residues pruned to eliminate duplicates Z: 6 4.125 1.616 -0.035 0.836 1.000 0.800 CB 0.885 6 residues pruned to eliminate duplicates Z: 6 2.190 1.441 0.137 0.435 0.800 0.600 CB 0.799 Z: 8 10.610 1.621 0.987 0.699 1.000 0.857 CB 1.039 8 residues pruned to eliminate duplicates Z: 24 14.062 1.750 0.723 0.480 0.913 0.783 CB 1.087 24 residues pruned to eliminate duplicates Z: 9 7.001 1.703 0.376 0.621 1.000 0.750 CB 0.943 9 residues pruned to eliminate duplicates Z: 33 10.862 1.657 0.573 0.331 0.844 0.469 CB 1.050 33 residues pruned to eliminate duplicates Z: 7 2.627 1.496 0.002 0.449 0.833 0.667 CB 0.905 7 residues pruned to eliminate duplicates Z: 9 6.243 1.942 0.984 0.415 0.875 0.625 CB 0.716 9 residues pruned to eliminate duplicates Z: 23 14.915 1.839 0.638 0.489 0.909 0.682 CA 1.173 23 residues pruned to eliminate duplicates Z: 8 2.532 1.021 0.353 0.727 1.000 0.714 C 0.564 8 residues pruned to eliminate duplicates Z: 14 8.513 1.708 0.863 0.498 0.846 0.615 CB 0.879 14 residues pruned to eliminate duplicates Z: 6 4.843 1.540 0.770 0.709 0.800 0.800 CA 0.822 6 residues pruned to eliminate duplicates 6 1.588 1.278 -0.012 0.648 1.000 0.400 C 0.490 ? Z: 10 3.211 1.530 0.527 0.455 0.667 0.556 CB 0.720 10 residues pruned to eliminate duplicates Z: 8 4.478 1.512 0.210 0.448 0.857 0.571 CB 1.139 8 residues pruned to eliminate duplicates Z: 7 4.291 1.550 0.139 0.725 0.833 0.667 CB 0.972 7 residues pruned to eliminate duplicates Z: 7 2.165 1.543 -0.020 0.307 0.833 0.500 CA 0.869 2 residues pruned to eliminate duplicates Z: 6 3.851 1.535 0.495 0.475 0.800 0.400 CA 0.962 Z: 6 5.361 1.584 1.139 0.637 1.000 0.800 CB 0.622 6 residues pruned to eliminate duplicates Z: 7 3.232 1.141 0.512 0.538 0.833 0.500 N 0.885 315 residues left after pruning, divided into chains as follows: A: 20 B: 17 C: 10 D: 8 E: 14 F: 6 G: 11 H: 15 I: 35 J: 38 K: 31 L: 20 M: 30 N: 22 O: 23 P: 15 CC for partial structure against native data = 36.08 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.281, Connect. = 0.648 for dens.mod. cycle 1 = 0.300, Contrast = 0.331, Connect. = 0.674 for dens.mod. cycle 2 = 0.300, Contrast = 0.403, Connect. = 0.717 for dens.mod. cycle 3 = 0.300, Contrast = 0.412, Connect. = 0.721 for dens.mod. cycle 4 = 0.300, Contrast = 0.422, Connect. = 0.724 for dens.mod. cycle 5 = 0.300, Contrast = 0.428, Connect. = 0.725 for dens.mod. cycle 6 = 0.300, Contrast = 0.433, Connect. = 0.727 for dens.mod. cycle 7 = 0.300, Contrast = 0.437, Connect. = 0.728 for dens.mod. cycle 8 = 0.300, Contrast = 0.441, Connect. = 0.729 for dens.mod. cycle 9 = 0.300, Contrast = 0.444, Connect. = 0.730 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2737 peaks > 0.5 sigma used to seed fragment search Space for about 373 unique residues taking solvent into account 491 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 15.199 1.901 0.701 0.509 0.810 0.762 CB 1.255 B: 17 15.383 1.983 0.801 0.445 0.875 0.625 CB 1.303 C: 12 19.811 1.934 1.100 0.743 0.909 0.909 CB 1.302 12 residues pruned to eliminate duplicates D: 29 17.131 1.887 0.621 0.480 0.929 0.500 CB 1.162 E: 13 14.994 1.940 1.022 0.458 0.833 0.667 CA 1.382 F: 22 15.448 1.967 0.519 0.525 0.857 0.571 CB 1.285 22 residues pruned to eliminate duplicates G: 13 8.089 1.734 0.897 0.293 0.833 0.500 CB 1.074 H: 19 20.388 2.080 0.687 0.494 1.000 0.833 CB 1.378 17 residues pruned to eliminate duplicates I: 22 12.648 1.962 0.786 0.245 0.810 0.524 CB 1.306 13 residues pruned to eliminate duplicates J: 25 11.497 1.711 0.549 0.376 0.792 0.500 CB 1.278 17 residues pruned to eliminate duplicates K: 19 16.741 1.931 0.504 0.512 0.889 0.722 CB 1.509 14 residues pruned to eliminate duplicates L: 8 10.577 2.063 1.217 0.490 0.714 0.571 CB 1.236 8 residues pruned to eliminate duplicates M: 7 10.244 1.692 0.500 0.670 1.000 0.667 N 1.408 N: 11 9.283 1.904 0.749 0.397 0.700 0.600 CA 1.404 O: 19 18.013 2.089 0.745 0.509 0.944 0.667 CB 1.222 19 residues pruned to eliminate duplicates P: 32 15.630 1.841 0.659 0.398 0.871 0.742 CB 1.175 15 residues pruned to eliminate duplicates Q: 11 12.542 1.693 0.806 0.510 0.900 0.300 CB 1.427 7 residues pruned to eliminate duplicates R: 17 11.457 1.885 0.584 0.434 0.938 0.625 CB 1.096 S: 12 11.504 1.801 0.584 0.648 1.000 0.909 CB 1.060 T: 17 13.102 2.045 0.703 0.336 0.812 0.625 CA 1.385 10 residues pruned to eliminate duplicates U: 11 10.233 1.755 0.699 0.559 0.800 0.700 CB 1.281 11 residues pruned to eliminate duplicates V: 7 8.038 1.560 0.715 0.620 0.833 0.667 N 1.314 7 residues pruned to eliminate duplicates W: 17 11.666 1.936 0.758 0.340 0.812 0.438 CB 1.257 17 residues pruned to eliminate duplicates X: 12 12.039 1.941 0.663 0.608 0.818 0.727 CA 1.241 12 residues pruned to eliminate duplicates Y: 15 11.376 2.032 0.565 0.481 1.000 0.643 CB 0.975 16 residues pruned to eliminate duplicates Z: 17 17.126 1.933 0.745 0.469 1.000 0.562 CB 1.310 23 residues pruned to eliminate duplicates Z: 21 14.561 1.981 0.425 0.478 0.850 0.600 CA 1.387 21 residues pruned to eliminate duplicates Z: 11 12.432 1.796 0.785 0.499 1.000 0.700 CB 1.228 11 residues pruned to eliminate duplicates Z: 9 15.662 2.031 0.945 0.601 0.875 0.750 CB 1.456 Z: 13 11.217 1.779 0.573 0.495 1.000 0.583 CA 1.163 13 residues pruned to eliminate duplicates Z: 13 13.809 2.007 0.899 0.532 0.833 0.667 CB 1.215 13 residues pruned to eliminate duplicates Z: 21 19.948 2.049 0.740 0.523 0.900 0.700 CB 1.359 19 residues pruned to eliminate duplicates Z: 29 20.473 1.929 0.714 0.538 0.893 0.536 CB 1.262 23 residues pruned to eliminate duplicates Z: 14 9.704 1.878 0.575 0.500 0.846 0.538 CB 1.075 14 residues pruned to eliminate duplicates Z: 28 18.889 1.985 0.638 0.475 0.963 0.593 CB 1.191 Z: 29 14.826 1.915 0.513 0.481 0.929 0.643 CB 1.061 29 residues pruned to eliminate duplicates Z: 8 17.418 2.141 1.109 0.618 1.000 0.714 CB 1.304 12 residues pruned to eliminate duplicates Z: 11 12.837 1.938 0.618 0.559 0.900 0.600 CB 1.359 11 residues pruned to eliminate duplicates Z: 25 16.880 1.878 0.753 0.483 0.875 0.625 CB 1.218 23 residues pruned to eliminate duplicates Z: 15 12.656 1.807 0.768 0.502 0.857 0.714 CA 1.232 14 residues pruned to eliminate duplicates Z: 18 7.491 1.880 0.480 0.303 0.824 0.529 CB 0.988 Z: 7 8.481 1.640 0.913 0.551 0.833 0.667 N 1.261 7 residues pruned to eliminate duplicates Z: 23 21.514 1.963 0.698 0.598 0.909 0.682 CB 1.378 23 residues pruned to eliminate duplicates Z: 6 2.345 1.891 0.237 0.654 0.800 0.800 CB 0.486 Z: 19 14.085 1.963 0.684 0.523 0.944 0.833 CB 1.040 22 residues pruned to eliminate duplicates Z: 23 15.026 1.858 0.846 0.489 0.909 0.682 CB 1.039 20 residues pruned to eliminate duplicates Z: 37 13.686 1.877 0.669 0.343 0.750 0.472 CB 1.151 36 residues pruned to eliminate duplicates Z: 18 7.456 1.753 0.599 0.198 0.765 0.412 CB 1.209 17 residues pruned to eliminate duplicates Z: 10 3.648 1.604 1.002 0.294 0.667 0.444 CB 0.715 10 residues pruned to eliminate duplicates Z: 10 10.361 1.913 0.325 0.676 0.889 0.667 CB 1.303 10 residues pruned to eliminate duplicates Z: 21 15.511 1.943 0.632 0.486 0.900 0.750 CB 1.233 21 residues pruned to eliminate duplicates Z: 25 13.398 1.869 0.656 0.325 0.792 0.583 CA 1.354 8 residues pruned to eliminate duplicates Z: 8 5.901 1.676 0.347 0.691 1.000 0.714 CB 0.830 8 residues pruned to eliminate duplicates Z: 19 10.590 1.871 0.604 0.328 0.778 0.500 CB 1.292 18 residues pruned to eliminate duplicates Z: 7 11.952 1.977 0.390 0.669 1.000 0.833 CA 1.519 7 residues pruned to eliminate duplicates Z: 9 13.866 1.987 1.074 0.785 0.875 0.750 CB 1.058 9 residues pruned to eliminate duplicates Z: 13 14.677 1.896 0.583 0.621 0.917 0.583 CB 1.374 13 residues pruned to eliminate duplicates Z: 9 6.257 1.773 0.147 0.495 0.875 0.375 CA 1.250 9 residues pruned to eliminate duplicates Z: 14 10.513 1.825 0.469 0.376 0.923 0.538 CB 1.345 13 residues pruned to eliminate duplicates Z: 7 5.043 1.594 0.513 0.600 0.667 0.667 CA 1.164 9 residues pruned to eliminate duplicates Z: 10 10.222 1.744 0.378 0.548 1.000 0.556 CA 1.352 10 residues pruned to eliminate duplicates Z: 19 22.227 2.079 0.761 0.489 1.000 0.889 CA 1.446 19 residues pruned to eliminate duplicates Z: 9 7.248 1.910 0.577 0.352 0.750 0.500 CB 1.330 9 residues pruned to eliminate duplicates Z: 8 9.860 1.919 0.760 0.543 0.857 0.571 CB 1.234 8 residues pruned to eliminate duplicates Z: 10 7.176 1.714 0.396 0.576 1.000 1.000 CB 0.930 11 residues pruned to eliminate duplicates Z: 10 10.028 1.765 0.939 0.671 0.889 0.444 CB 0.939 10 residues pruned to eliminate duplicates Z: 11 11.889 1.862 0.858 0.559 1.000 0.600 CB 1.026 11 residues pruned to eliminate duplicates Z: 7 13.636 1.780 0.815 0.700 1.000 0.833 CB 1.436 7 residues pruned to eliminate duplicates Z: 6 5.612 1.791 0.550 0.299 0.800 0.800 CA 1.415 6 residues pruned to eliminate duplicates Z: 21 10.551 1.889 0.606 0.297 0.800 0.550 CB 1.220 23 residues pruned to eliminate duplicates Z: 20 23.956 2.076 0.948 0.531 0.947 0.737 CB 1.392 20 residues pruned to eliminate duplicates Z: 9 6.995 1.803 0.707 0.423 0.750 0.500 CB 1.161 9 residues pruned to eliminate duplicates Z: 28 15.922 1.953 0.696 0.375 0.852 0.519 CB 1.241 28 residues pruned to eliminate duplicates Z: 9 9.919 2.037 0.952 0.478 0.750 0.625 CB 1.202 9 residues pruned to eliminate duplicates Z: 14 9.313 1.918 0.289 0.417 0.846 0.462 CB 1.347 14 residues pruned to eliminate duplicates Z: 7 3.650 1.917 0.082 0.255 0.833 0.667 CB 1.142 7 residues pruned to eliminate duplicates Z: 6 3.838 1.804 0.638 0.454 0.600 0.400 CB 1.014 5 residues pruned to eliminate duplicates Z: 18 9.746 1.755 0.599 0.358 0.941 0.529 CB 1.043 18 residues pruned to eliminate duplicates Z: 23 19.747 1.974 0.831 0.556 0.955 0.636 CB 1.155 23 residues pruned to eliminate duplicates Z: 10 10.878 1.707 0.973 0.505 0.889 0.667 CB 1.205 8 residues pruned to eliminate duplicates Z: 6 2.991 1.838 0.046 0.534 0.800 0.800 CB 0.842 6 residues pruned to eliminate duplicates Z: 24 14.135 1.924 0.784 0.461 0.870 0.739 CB 1.028 31 residues pruned to eliminate duplicates Z: 12 6.626 1.897 0.237 0.293 0.818 0.364 CB 1.311 12 residues pruned to eliminate duplicates Z: 11 13.467 1.987 0.578 0.578 1.000 0.700 CB 1.260 11 residues pruned to eliminate duplicates Z: 24 14.033 1.834 0.621 0.472 0.913 0.522 CB 1.109 24 residues pruned to eliminate duplicates Z: 25 13.290 1.959 0.459 0.407 0.917 0.667 CB 1.142 24 residues pruned to eliminate duplicates Z: 10 6.795 1.743 0.598 0.330 0.778 0.556 CB 1.260 Z: 10 6.595 1.923 0.427 0.382 0.778 0.667 CA 1.168 10 residues pruned to eliminate duplicates Z: 20 14.861 1.852 0.834 0.576 1.000 0.842 CB 0.933 21 residues pruned to eliminate duplicates Z: 10 11.757 1.932 0.514 0.558 1.000 0.778 CA 1.266 10 residues pruned to eliminate duplicates Z: 33 12.318 1.891 0.520 0.339 0.844 0.656 CB 1.070 33 residues pruned to eliminate duplicates Z: 21 15.413 1.917 0.819 0.494 0.950 0.650 CB 1.046 21 residues pruned to eliminate duplicates Z: 19 13.843 1.951 0.746 0.540 0.944 0.667 CB 0.975 19 residues pruned to eliminate duplicates Z: 10 7.009 1.720 0.276 0.583 1.000 0.556 CB 0.984 10 residues pruned to eliminate duplicates Z: 20 12.033 1.967 0.384 0.359 0.895 0.632 CB 1.319 11 residues pruned to eliminate duplicates Z: 41 16.542 1.952 0.501 0.307 0.875 0.450 CB 1.265 41 residues pruned to eliminate duplicates Z: 6 10.202 1.825 0.726 0.796 1.000 0.800 CB 1.118 6 residues pruned to eliminate duplicates Z: 14 8.903 1.989 0.322 0.421 0.846 0.615 CB 1.205 14 residues pruned to eliminate duplicates Z: 14 5.726 1.737 0.404 0.308 0.769 0.385 CB 1.048 Z: 6 4.200 1.734 0.428 0.549 0.600 0.600 CB 1.205 6 residues pruned to eliminate duplicates Z: 8 3.614 1.399 0.934 0.214 0.714 0.429 CA 0.990 8 residues pruned to eliminate duplicates Z: 7 2.705 1.712 -0.114 0.394 0.667 0.333 CA 1.221 Z: 9 8.765 1.789 0.308 0.528 1.000 0.375 CB 1.288 9 residues pruned to eliminate duplicates Z: 7 3.911 1.733 0.086 0.446 0.833 0.500 CB 1.077 7 residues pruned to eliminate duplicates Z: 18 12.302 1.818 0.501 0.467 0.882 0.529 CB 1.281 18 residues pruned to eliminate duplicates Z: 11 7.402 1.735 0.691 0.362 0.800 0.600 CB 1.157 9 residues pruned to eliminate duplicates Z: 7 4.774 1.785 0.553 0.398 0.667 0.500 CA 1.174 7 residues pruned to eliminate duplicates Z: 19 6.709 1.752 0.398 0.279 0.833 0.556 CB 0.995 19 residues pruned to eliminate duplicates Z: 37 13.099 1.813 0.363 0.396 0.917 0.639 CB 1.075 37 residues pruned to eliminate duplicates Z: 21 15.611 1.971 0.567 0.447 0.900 0.700 CB 1.326 21 residues pruned to eliminate duplicates Z: 28 18.147 1.984 0.663 0.364 0.889 0.556 CB 1.379 28 residues pruned to eliminate duplicates Z: 17 16.299 1.966 1.006 0.584 1.000 0.938 CB 0.954 17 residues pruned to eliminate duplicates Z: 15 11.008 1.895 0.892 0.507 1.000 0.857 CB 0.815 15 residues pruned to eliminate duplicates Z: 28 11.585 1.883 0.517 0.365 0.852 0.519 CB 1.059 28 residues pruned to eliminate duplicates Z: 8 4.148 1.610 0.247 0.471 0.857 0.571 CB 0.938 8 residues pruned to eliminate duplicates Z: 8 6.064 1.423 0.799 0.470 0.857 0.571 C 1.076 8 residues pruned to eliminate duplicates Z: 9 3.895 1.668 0.418 0.212 0.875 0.500 CB 0.935 Z: 8 5.548 1.669 0.896 0.418 0.714 0.429 CB 1.010 Z: 8 7.150 1.787 0.741 0.465 0.857 0.714 CB 1.051 8 residues pruned to eliminate duplicates Z: 12 6.271 1.830 0.623 0.238 0.818 0.364 CB 1.054 12 residues pruned to eliminate duplicates Z: 16 7.482 1.782 0.292 0.357 0.733 0.467 CB 1.334 10 residues pruned to eliminate duplicates Z: 8 10.168 1.699 0.561 0.712 0.857 0.857 CB 1.395 8 residues pruned to eliminate duplicates Z: 8 7.476 2.064 1.023 0.435 0.857 0.571 CB 0.845 8 residues pruned to eliminate duplicates Z: 24 20.548 2.048 0.656 0.472 0.870 0.652 CB 1.494 25 residues pruned to eliminate duplicates Z: 13 12.108 1.815 0.343 0.612 1.000 0.750 CB 1.289 13 residues pruned to eliminate duplicates Z: 12 5.567 1.671 0.181 0.421 0.818 0.636 CA 1.128 12 residues pruned to eliminate duplicates Z: 9 8.852 1.693 0.624 0.480 0.875 0.625 CA 1.328 9 residues pruned to eliminate duplicates Z: 7 2.584 1.644 0.376 0.254 0.667 0.500 C 0.928 Z: 21 20.294 1.870 0.877 0.576 0.950 0.650 CB 1.265 21 residues pruned to eliminate duplicates Z: 13 11.942 1.873 0.592 0.584 0.833 0.667 CA 1.279 13 residues pruned to eliminate duplicates Z: 11 4.435 1.532 0.709 0.362 0.600 0.600 CB 1.035 Z: 32 12.961 1.735 0.341 0.397 0.903 0.613 CB 1.235 53 residues pruned to eliminate duplicates Z: 20 5.799 1.513 0.515 0.248 0.737 0.474 CB 1.053 20 residues pruned to eliminate duplicates Z: 10 11.661 1.914 0.623 0.553 0.889 0.778 CA 1.337 10 residues pruned to eliminate duplicates Z: 6 2.684 1.641 0.332 0.295 0.800 0.600 CB 0.863 Z: 9 12.919 1.970 0.895 0.764 0.875 0.750 CB 1.107 9 residues pruned to eliminate duplicates Z: 18 7.773 1.808 0.703 0.341 0.824 0.529 CB 0.884 21 residues pruned to eliminate duplicates Z: 13 3.820 1.475 0.407 0.177 0.750 0.417 CB 1.046 10 residues pruned to eliminate duplicates Z: 26 14.702 1.852 0.813 0.387 0.880 0.600 CB 1.123 25 residues pruned to eliminate duplicates Z: 7 4.381 2.024 -0.181 0.394 0.833 0.833 CA 1.449 7 residues pruned to eliminate duplicates Z: 23 10.011 1.833 0.529 0.471 0.864 0.682 CB 0.908 23 residues pruned to eliminate duplicates Z: 23 14.501 1.765 0.671 0.509 0.864 0.636 CB 1.203 23 residues pruned to eliminate duplicates Z: 23 19.375 1.927 0.848 0.519 0.955 0.773 CB 1.192 23 residues pruned to eliminate duplicates Z: 12 3.648 1.690 0.038 0.375 0.818 0.636 CA 0.876 Z: 9 10.195 1.692 0.706 0.568 1.000 1.000 CB 1.169 Z: 24 17.405 1.860 0.749 0.550 0.913 0.652 CB 1.164 24 residues pruned to eliminate duplicates Z: 7 6.423 1.806 0.394 0.587 0.833 0.667 CA 1.150 7 residues pruned to eliminate duplicates 6 1.126 1.353 0.095 0.296 0.600 0.600 CB 0.712 ? Z: 14 16.228 2.060 0.536 0.586 1.000 0.769 CB 1.310 14 residues pruned to eliminate duplicates Z: 16 10.041 1.789 0.472 0.444 0.933 0.733 CB 1.117 14 residues pruned to eliminate duplicates Z: 6 8.353 1.639 0.909 0.772 1.000 1.000 CA 0.939 6 residues pruned to eliminate duplicates Z: 22 11.139 1.846 0.342 0.437 0.952 0.714 CB 1.099 9 residues pruned to eliminate duplicates Z: 16 9.016 1.926 0.593 0.431 0.667 0.600 CA 1.223 16 residues pruned to eliminate duplicates Z: 10 7.089 1.569 0.632 0.370 0.889 0.667 CB 1.194 Z: 23 10.914 1.741 0.557 0.439 0.909 0.591 CB 1.006 23 residues pruned to eliminate duplicates Z: 15 7.674 1.632 0.552 0.385 0.857 0.500 CA 1.068 12 residues pruned to eliminate duplicates Z: 11 9.021 1.908 0.356 0.676 1.000 0.800 CB 0.938 11 residues pruned to eliminate duplicates Z: 6 2.561 1.736 0.448 0.294 0.600 0.600 CA 0.957 6 residues pruned to eliminate duplicates Z: 8 4.349 1.772 0.730 0.476 0.857 0.714 CB 0.641 10 residues pruned to eliminate duplicates Z: 9 4.958 1.593 0.373 0.393 0.875 0.500 CB 1.026 9 residues pruned to eliminate duplicates Z: 27 18.202 1.888 0.620 0.511 0.923 0.615 CB 1.251 26 residues pruned to eliminate duplicates Z: 7 2.559 1.879 0.117 0.175 0.667 0.500 CB 1.105 7 residues pruned to eliminate duplicates Z: 7 2.480 1.802 0.368 0.305 0.500 0.333 CB 1.021 7 residues pruned to eliminate duplicates Z: 12 10.665 1.965 0.415 0.409 0.909 0.545 CB 1.399 52 residues pruned to eliminate duplicates Z: 32 12.487 1.861 0.599 0.315 0.806 0.548 CB 1.146 32 residues pruned to eliminate duplicates Z: 8 10.926 1.831 0.874 0.624 0.857 0.714 CB 1.249 8 residues pruned to eliminate duplicates Z: 6 4.015 1.678 0.637 0.491 0.800 0.600 CB 0.825 6 residues pruned to eliminate duplicates Z: 8 5.457 1.635 0.746 0.264 0.714 0.714 CA 1.324 Z: 14 10.072 1.663 0.733 0.433 0.923 0.538 CB 1.126 14 residues pruned to eliminate duplicates 6 1.690 1.320 0.273 0.291 0.600 0.400 CB 0.948 ? Z: 24 19.187 1.966 0.662 0.489 0.913 0.609 CA 1.355 24 residues pruned to eliminate duplicates Z: 18 7.623 1.953 0.299 0.379 0.706 0.353 CB 1.174 18 residues pruned to eliminate duplicates Z: 17 10.629 1.846 0.495 0.379 0.875 0.750 CB 1.252 19 residues pruned to eliminate duplicates Z: 9 19.402 1.909 0.859 0.801 1.000 0.875 CB 1.486 11 residues pruned to eliminate duplicates Z: 10 4.798 1.735 0.440 0.377 0.556 0.444 CB 1.314 10 residues pruned to eliminate duplicates Z: 7 8.242 2.138 0.624 0.471 1.000 0.833 CB 0.998 7 residues pruned to eliminate duplicates Z: 6 4.809 1.552 -0.063 0.817 1.000 0.800 CB 1.123 Z: 17 11.307 1.898 0.556 0.365 0.875 0.625 CA 1.264 19 residues pruned to eliminate duplicates Z: 7 4.828 1.458 0.658 0.477 0.833 0.500 CA 1.001 7 residues pruned to eliminate duplicates Z: 6 4.274 1.412 0.420 0.619 1.000 0.800 CB 0.852 Z: 17 9.345 1.726 0.391 0.473 0.875 0.688 CB 1.143 16 residues pruned to eliminate duplicates Z: 10 4.584 1.791 0.639 0.291 0.778 0.556 CB 0.846 10 residues pruned to eliminate duplicates Z: 9 5.951 1.522 0.503 0.459 0.875 0.625 CB 1.095 Z: 18 6.858 1.673 0.124 0.340 0.941 0.588 CB 1.118 10 residues pruned to eliminate duplicates Z: 11 8.492 1.766 0.532 0.458 0.800 0.700 CA 1.296 11 residues pruned to eliminate duplicates Z: 21 17.074 1.979 0.671 0.512 0.950 0.700 CB 1.201 21 residues pruned to eliminate duplicates Z: 27 11.617 1.731 0.337 0.415 0.885 0.577 CB 1.217 27 residues pruned to eliminate duplicates Z: 22 11.614 1.868 0.606 0.417 0.905 0.619 CB 1.018 22 residues pruned to eliminate duplicates Z: 24 27.269 1.946 1.006 0.603 0.957 0.739 CA 1.381 27 residues pruned to eliminate duplicates Z: 10 8.765 1.942 0.417 0.403 0.889 0.889 CB 1.323 10 residues pruned to eliminate duplicates Z: 9 7.383 1.670 0.659 0.487 1.000 0.750 CB 0.955 9 residues pruned to eliminate duplicates Z: 15 12.403 1.813 0.550 0.529 0.929 0.643 CB 1.234 15 residues pruned to eliminate duplicates Z: 7 4.873 1.618 0.375 0.422 0.833 0.333 CB 1.164 7 residues pruned to eliminate duplicates Z: 21 12.553 1.782 0.482 0.568 0.900 0.750 CB 1.106 21 residues pruned to eliminate duplicates Z: 29 18.716 1.934 0.650 0.495 0.893 0.571 CB 1.247 29 residues pruned to eliminate duplicates Z: 11 6.019 1.718 0.641 0.305 0.700 0.500 CB 1.199 11 residues pruned to eliminate duplicates Z: 9 3.916 1.735 0.260 0.449 0.750 0.500 CB 0.890 Z: 14 6.175 1.917 0.631 0.236 0.769 0.615 CB 0.967 14 residues pruned to eliminate duplicates Z: 6 2.779 1.439 0.231 0.631 0.800 0.800 CA 0.776 6 residues pruned to eliminate duplicates Z: 8 7.220 1.596 0.687 0.559 0.714 0.714 CB 1.339 Z: 13 5.903 1.674 0.611 0.316 0.750 0.667 CA 1.033 7 residues pruned to eliminate duplicates Z: 49 15.445 1.745 0.692 0.377 0.854 0.562 CB 1.008 49 residues pruned to eliminate duplicates Z: 6 6.328 1.910 0.288 0.374 1.000 1.000 CB 1.317 6 residues pruned to eliminate duplicates Z: 19 9.609 1.674 0.608 0.391 0.778 0.444 CB 1.214 19 residues pruned to eliminate duplicates Z: 16 13.848 1.977 0.745 0.543 0.867 0.800 CB 1.147 16 residues pruned to eliminate duplicates Z: 20 19.398 1.967 0.768 0.583 0.895 0.737 CB 1.320 20 residues pruned to eliminate duplicates Z: 6 4.401 1.611 0.212 0.299 1.000 0.600 N 1.262 Z: 18 6.677 1.849 0.174 0.352 0.824 0.588 CB 1.063 18 residues pruned to eliminate duplicates Z: 24 13.107 1.852 0.576 0.441 0.957 0.609 CB 1.040 24 residues pruned to eliminate duplicates Z: 20 18.765 1.985 0.837 0.506 1.000 0.684 CB 1.173 20 residues pruned to eliminate duplicates Z: 7 3.263 1.765 -0.048 0.255 0.833 0.500 CB 1.260 7 residues pruned to eliminate duplicates Z: 12 12.477 1.817 0.955 0.400 0.909 0.545 CA 1.295 12 residues pruned to eliminate duplicates Z: 16 14.088 1.769 0.717 0.543 0.933 0.600 CB 1.231 16 residues pruned to eliminate duplicates Z: 19 15.623 2.014 0.398 0.475 0.889 0.556 CB 1.509 19 residues pruned to eliminate duplicates Z: 12 18.890 1.901 0.967 0.708 1.000 0.636 CB 1.261 21 residues pruned to eliminate duplicates Z: 8 9.474 1.767 0.380 0.627 1.000 0.714 CB 1.303 8 residues pruned to eliminate duplicates Z: 21 11.414 1.904 0.563 0.424 0.900 0.650 CB 1.031 21 residues pruned to eliminate duplicates Z: 18 11.200 1.942 0.438 0.451 0.882 0.529 CB 1.159 18 residues pruned to eliminate duplicates Z: 10 6.898 1.602 0.168 0.599 0.889 0.667 CA 1.258 Z: 13 10.189 1.870 0.756 0.431 0.833 0.500 CB 1.154 13 residues pruned to eliminate duplicates Z: 10 10.210 1.871 0.827 0.430 0.889 0.556 CB 1.204 10 residues pruned to eliminate duplicates Z: 15 6.638 1.773 0.210 0.418 0.857 0.571 CB 1.051 15 residues pruned to eliminate duplicates Z: 19 12.035 1.924 0.528 0.474 0.944 0.833 CB 1.049 19 residues pruned to eliminate duplicates Z: 25 13.833 1.999 0.463 0.443 0.917 0.583 CB 1.117 25 residues pruned to eliminate duplicates Z: 6 3.421 1.444 0.336 0.543 1.000 0.800 CB 0.761 6 residues pruned to eliminate duplicates Z: 9 11.460 1.915 0.960 0.632 0.875 0.500 CA 1.090 9 residues pruned to eliminate duplicates Z: 6 6.929 1.906 1.217 0.649 0.800 0.600 CB 0.798 6 residues pruned to eliminate duplicates Z: 7 2.952 1.412 0.261 0.246 0.833 0.500 N 1.089 Z: 11 11.440 1.868 0.537 0.641 1.000 0.800 CB 1.104 10 residues pruned to eliminate duplicates Z: 16 11.122 1.701 0.883 0.606 0.867 0.467 CB 0.936 16 residues pruned to eliminate duplicates 7 1.867 1.349 -0.093 0.419 0.833 0.667 C 0.813 ? Z: 12 14.703 1.913 1.117 0.686 1.000 0.727 CB 0.924 12 residues pruned to eliminate duplicates Z: 14 13.806 1.882 0.458 0.646 1.000 0.769 CB 1.217 14 residues pruned to eliminate duplicates Z: 8 5.338 1.599 0.494 0.474 0.714 0.571 CA 1.214 8 residues pruned to eliminate duplicates Z: 8 3.712 1.485 0.529 0.416 0.714 0.429 CB 0.945 Z: 6 2.118 1.483 0.033 0.434 0.800 0.400 CB 0.828 Z: 17 5.951 1.730 0.182 0.408 0.875 0.688 CB 0.916 17 residues pruned to eliminate duplicates Z: 8 3.030 1.511 0.172 0.508 0.857 0.857 CB 0.748 Z: 10 14.349 1.974 0.686 0.706 1.000 1.000 CB 1.192 10 residues pruned to eliminate duplicates 8 1.635 1.110 0.497 0.280 0.571 0.286 N 0.834 ? Z: 12 6.758 1.360 0.447 0.611 1.000 0.818 CA 0.932 8 residues pruned to eliminate duplicates Z: 9 10.671 1.856 0.705 0.469 0.875 0.625 CA 1.405 9 residues pruned to eliminate duplicates Z: 24 20.666 1.990 0.526 0.537 0.957 0.696 CA 1.430 23 residues pruned to eliminate duplicates Z: 11 9.376 1.793 0.698 0.393 0.900 0.500 CB 1.212 11 residues pruned to eliminate duplicates Z: 8 11.632 1.934 0.687 0.666 0.857 0.714 CA 1.349 8 residues pruned to eliminate duplicates Z: 12 7.990 1.793 0.573 0.484 0.727 0.636 CB 1.193 12 residues pruned to eliminate duplicates Z: 13 12.752 1.883 0.612 0.694 1.000 0.917 CB 1.015 13 residues pruned to eliminate duplicates Z: 22 11.349 1.900 0.630 0.385 0.857 0.524 CB 1.055 22 residues pruned to eliminate duplicates 9 1.661 1.244 -0.061 0.307 0.750 0.375 CB 0.831 ? 6 1.214 1.398 0.103 0.100 0.800 0.600 CA 0.734 ? Z: 6 3.106 1.392 -0.043 0.710 1.000 0.400 CA 0.862 Z: 18 8.793 1.774 0.708 0.381 0.647 0.588 CB 1.234 18 residues pruned to eliminate duplicates Z: 12 11.967 1.788 0.710 0.525 0.818 0.727 CB 1.407 12 residues pruned to eliminate duplicates Z: 22 19.988 1.952 0.751 0.567 0.952 0.762 CB 1.256 22 residues pruned to eliminate duplicates Z: 7 5.844 1.632 0.504 0.453 0.833 0.500 CB 1.224 7 residues pruned to eliminate duplicates Z: 8 6.977 1.713 0.587 0.638 0.857 0.714 CA 0.994 8 residues pruned to eliminate duplicates Z: 18 10.205 1.883 0.594 0.348 0.882 0.588 CB 1.102 24 residues pruned to eliminate duplicates Z: 9 3.950 1.228 0.341 0.430 0.875 0.500 CB 1.042 Z: 7 5.482 2.126 0.295 0.619 0.833 0.667 CB 0.872 7 residues pruned to eliminate duplicates Z: 16 9.497 1.985 0.337 0.450 0.933 0.800 CB 1.043 16 residues pruned to eliminate duplicates Z: 7 5.601 1.634 0.833 0.541 0.667 0.667 CB 1.100 7 residues pruned to eliminate duplicates Z: 20 8.897 1.877 0.538 0.332 0.789 0.526 CB 1.076 20 residues pruned to eliminate duplicates 7 1.565 1.547 1.183 0.403 0.833 0.500 CB 0.252 ? Z: 14 5.653 1.564 0.422 0.509 0.846 0.769 CB 0.826 9 residues pruned to eliminate duplicates 7 1.611 1.099 0.274 0.391 0.667 0.500 CB 0.791 ? Z: 8 3.248 1.504 0.244 0.502 0.857 0.429 CB 0.764 8 residues pruned to eliminate duplicates Z: 11 5.503 1.737 0.165 0.393 0.700 0.600 CB 1.376 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.572 1.625 0.002 0.375 0.800 0.400 CB 1.010 6 residues pruned to eliminate duplicates Z: 22 22.080 2.049 0.763 0.492 0.952 0.667 CB 1.411 40 residues pruned to eliminate duplicates Z: 6 5.150 1.744 0.462 0.327 1.000 0.600 CA 1.092 6 residues pruned to eliminate duplicates Z: 22 23.117 2.039 0.869 0.531 0.952 0.810 CB 1.349 22 residues pruned to eliminate duplicates Z: 24 19.125 1.953 0.739 0.495 0.957 0.565 CB 1.233 24 residues pruned to eliminate duplicates Z: 27 20.214 1.892 0.928 0.496 0.885 0.692 CB 1.233 27 residues pruned to eliminate duplicates Z: 21 18.075 1.919 0.863 0.504 0.850 0.750 CB 1.325 21 residues pruned to eliminate duplicates Z: 20 20.164 2.058 0.829 0.560 0.842 0.789 CB 1.376 20 residues pruned to eliminate duplicates Z: 20 23.587 2.025 1.026 0.549 0.947 0.737 CB 1.328 20 residues pruned to eliminate duplicates Z: 6 3.817 1.367 0.412 0.347 1.000 0.600 CA 1.045 Z: 6 4.057 1.679 0.344 0.403 1.000 0.200 CB 0.891 6 residues pruned to eliminate duplicates Z: 17 13.156 2.018 0.722 0.340 0.875 0.625 CA 1.288 29 residues pruned to eliminate duplicates Z: 7 2.527 1.552 0.822 0.083 0.667 0.000 CB 0.938 7 residues pruned to eliminate duplicates Z: 20 10.892 1.920 0.534 0.316 0.895 0.474 CA 1.162 20 residues pruned to eliminate duplicates Z: 22 12.887 1.852 0.622 0.426 0.857 0.619 CA 1.179 22 residues pruned to eliminate duplicates Z: 9 8.019 1.981 0.672 0.427 0.750 0.750 CA 1.231 9 residues pruned to eliminate duplicates Z: 11 11.917 1.962 0.807 0.403 0.800 0.600 CA 1.471 11 residues pruned to eliminate duplicates Z: 38 14.041 1.807 0.451 0.388 0.865 0.486 CB 1.147 38 residues pruned to eliminate duplicates Z: 18 8.041 1.896 0.339 0.242 0.765 0.412 CA 1.354 18 residues pruned to eliminate duplicates Z: 9 9.589 2.045 0.475 0.400 0.875 0.625 CA 1.427 9 residues pruned to eliminate duplicates Z: 17 15.010 2.056 0.600 0.377 0.938 0.625 CA 1.387 17 residues pruned to eliminate duplicates Z: 11 10.786 1.914 1.098 0.322 0.800 0.600 CA 1.291 11 residues pruned to eliminate duplicates Z: 9 10.221 2.007 1.146 0.374 0.750 0.625 CB 1.279 9 residues pruned to eliminate duplicates Z: 12 8.430 1.820 0.546 0.290 0.818 0.455 CB 1.397 12 residues pruned to eliminate duplicates Z: 9 11.759 1.935 0.948 0.438 0.875 0.875 CB 1.345 9 residues pruned to eliminate duplicates Z: 10 11.731 2.017 0.684 0.399 0.889 0.778 CB 1.440 10 residues pruned to eliminate duplicates Z: 17 10.957 1.799 0.613 0.475 0.875 0.750 CB 1.106 17 residues pruned to eliminate duplicates Z: 10 2.766 1.804 0.569 0.138 0.667 0.333 CB 0.766 10 residues pruned to eliminate duplicates Z: 10 9.703 1.908 0.594 0.427 0.889 0.889 CA 1.291 10 residues pruned to eliminate duplicates Z: 42 12.884 1.843 0.370 0.419 0.829 0.585 CB 1.045 42 residues pruned to eliminate duplicates Z: 10 5.617 1.675 0.324 0.316 0.778 0.556 CA 1.331 10 residues pruned to eliminate duplicates Z: 7 9.599 1.850 0.684 0.621 0.833 0.667 CA 1.347 7 residues pruned to eliminate duplicates Z: 9 4.850 1.451 0.754 0.271 0.875 0.375 CB 0.999 9 residues pruned to eliminate duplicates Z: 8 10.358 1.795 0.700 0.447 1.000 0.571 CB 1.355 8 residues pruned to eliminate duplicates Z: 11 6.797 1.734 0.549 0.393 0.700 0.300 CB 1.280 11 residues pruned to eliminate duplicates Z: 40 23.500 1.974 1.006 0.427 0.897 0.692 CB 1.142 37 residues pruned to eliminate duplicates Z: 7 2.807 1.059 1.061 0.456 0.833 0.333 CA 0.659 7 residues pruned to eliminate duplicates Z: 13 10.114 1.953 0.561 0.453 0.833 0.667 CB 1.206 13 residues pruned to eliminate duplicates Z: 7 6.075 1.808 0.662 0.372 0.833 0.500 CA 1.136 7 residues pruned to eliminate duplicates Z: 13 8.022 1.989 0.650 0.419 0.833 0.583 CB 0.921 13 residues pruned to eliminate duplicates Z: 14 10.312 1.932 0.624 0.393 0.923 0.538 CB 1.106 14 residues pruned to eliminate duplicates Z: 9 8.526 1.713 0.762 0.429 0.875 0.625 CA 1.229 9 residues pruned to eliminate duplicates Z: 14 8.256 1.908 0.737 0.489 0.692 0.538 CB 1.009 14 residues pruned to eliminate duplicates Z: 17 12.922 1.815 0.799 0.413 0.875 0.625 CB 1.239 15 residues pruned to eliminate duplicates Z: 7 3.632 1.373 0.979 0.358 0.667 0.500 CB 0.954 7 residues pruned to eliminate duplicates Z: 25 9.773 1.845 0.461 0.342 0.833 0.458 CB 1.055 25 residues pruned to eliminate duplicates Z: 10 3.679 1.699 0.088 0.178 0.889 0.444 CB 1.101 10 residues pruned to eliminate duplicates Z: 12 4.414 1.535 0.344 0.156 0.909 0.364 CB 1.081 12 residues pruned to eliminate duplicates Z: 10 5.094 1.681 0.374 0.209 0.889 0.556 CB 1.166 10 residues pruned to eliminate duplicates Z: 26 12.343 1.965 0.481 0.368 0.880 0.680 CB 1.112 26 residues pruned to eliminate duplicates Z: 10 9.394 1.967 0.757 0.400 0.889 0.556 CA 1.132 10 residues pruned to eliminate duplicates Z: 10 9.297 1.888 0.325 0.416 1.000 0.556 CA 1.353 10 residues pruned to eliminate duplicates Z: 11 6.490 1.818 0.679 0.316 0.800 0.600 CA 1.030 11 residues pruned to eliminate duplicates Z: 8 13.090 2.056 0.708 0.509 1.000 0.714 CB 1.397 8 residues pruned to eliminate duplicates Z: 12 10.070 1.938 0.417 0.446 0.909 0.636 CB 1.286 12 residues pruned to eliminate duplicates Z: 19 11.599 1.770 0.545 0.424 0.944 0.667 CB 1.146 19 residues pruned to eliminate duplicates Z: 13 12.096 1.915 0.544 0.498 0.833 0.750 CB 1.419 13 residues pruned to eliminate duplicates Z: 18 9.410 1.927 0.398 0.371 0.882 0.588 CB 1.102 18 residues pruned to eliminate duplicates Z: 16 12.444 2.047 0.538 0.455 0.933 0.600 CB 1.145 16 residues pruned to eliminate duplicates Z: 11 5.919 2.052 0.178 0.302 0.800 0.600 CB 1.206 11 residues pruned to eliminate duplicates Z: 23 10.324 1.891 0.487 0.364 0.909 0.591 CB 0.996 23 residues pruned to eliminate duplicates Z: 23 7.856 1.952 0.353 0.294 0.773 0.591 CB 1.034 23 residues pruned to eliminate duplicates Z: 18 11.104 1.903 0.512 0.429 0.882 0.471 CB 1.141 18 residues pruned to eliminate duplicates Z: 30 12.418 1.810 0.705 0.438 0.759 0.621 CB 1.050 25 residues pruned to eliminate duplicates Z: 25 11.915 1.836 0.649 0.393 0.875 0.542 CB 1.028 25 residues pruned to eliminate duplicates Z: 19 6.874 1.823 0.190 0.428 0.833 0.556 CB 0.966 39 residues pruned to eliminate duplicates Z: 7 3.233 1.378 0.493 0.522 1.000 0.667 CB 0.627 7 residues pruned to eliminate duplicates Z: 23 11.684 1.943 0.605 0.369 0.864 0.727 CB 1.064 23 residues pruned to eliminate duplicates Z: 15 12.249 2.061 0.656 0.500 1.000 0.714 CB 0.959 15 residues pruned to eliminate duplicates Z: 6 2.041 1.223 0.112 0.148 1.000 0.200 O 1.035 6 1.708 0.960 0.405 0.380 0.800 0.400 CB 0.804 ? 6 1.936 1.454 0.216 0.404 0.800 0.600 CA 0.677 ? Z: 8 3.499 1.434 0.295 0.339 0.857 0.571 CA 0.990 8 residues pruned to eliminate duplicates Z: 13 10.125 2.017 0.269 0.492 0.833 0.583 CA 1.382 13 residues pruned to eliminate duplicates Z: 15 11.387 1.858 0.327 0.452 0.929 0.571 CA 1.396 15 residues pruned to eliminate duplicates Z: 8 4.467 1.992 0.643 0.199 0.571 0.429 CA 1.291 8 residues pruned to eliminate duplicates Z: 20 12.474 1.826 0.618 0.375 0.842 0.632 CA 1.314 20 residues pruned to eliminate duplicates Z: 16 11.118 1.923 0.639 0.327 0.800 0.467 CB 1.377 16 residues pruned to eliminate duplicates Z: 17 13.776 1.780 0.802 0.395 0.875 0.562 CB 1.370 17 residues pruned to eliminate duplicates Z: 21 15.174 1.831 0.458 0.448 0.900 0.500 CA 1.490 21 residues pruned to eliminate duplicates Z: 9 9.238 1.948 0.644 0.367 0.750 0.375 C 1.568 9 residues pruned to eliminate duplicates Z: 9 9.382 1.891 0.578 0.417 0.875 0.500 CA 1.384 9 residues pruned to eliminate duplicates Z: 16 10.291 1.932 0.711 0.311 0.733 0.333 CA 1.352 16 residues pruned to eliminate duplicates Z: 10 12.665 1.993 0.961 0.412 0.889 0.778 CA 1.332 10 residues pruned to eliminate duplicates Z: 18 5.374 1.673 0.301 0.209 0.647 0.353 CA 1.304 18 residues pruned to eliminate duplicates Z: 9 12.117 2.028 0.599 0.368 0.875 0.500 CB 1.739 9 residues pruned to eliminate duplicates Z: 20 15.577 1.798 0.574 0.468 0.947 0.684 CB 1.378 20 residues pruned to eliminate duplicates Z: 14 11.787 1.899 0.503 0.520 0.846 0.615 CB 1.327 14 residues pruned to eliminate duplicates Z: 17 10.814 1.867 0.353 0.430 0.812 0.500 CB 1.416 17 residues pruned to eliminate duplicates Z: 18 14.555 1.826 0.643 0.482 0.882 0.765 CB 1.358 18 residues pruned to eliminate duplicates Z: 8 6.551 1.553 0.743 0.438 0.857 0.571 C 1.137 8 residues pruned to eliminate duplicates Z: 7 7.706 1.712 0.674 0.669 0.833 0.833 CB 1.127 7 residues pruned to eliminate duplicates Z: 9 7.374 1.531 0.714 0.579 0.875 0.750 CB 1.052 9 residues pruned to eliminate duplicates Z: 9 9.067 1.680 0.705 0.529 1.000 0.625 CA 1.087 9 residues pruned to eliminate duplicates Z: 29 13.185 1.846 0.462 0.418 0.857 0.607 CB 1.174 29 residues pruned to eliminate duplicates Z: 10 7.044 1.729 0.497 0.531 0.778 0.778 CB 1.132 10 residues pruned to eliminate duplicates Z: 43 16.602 1.845 0.560 0.463 0.881 0.595 CB 1.049 43 residues pruned to eliminate duplicates Z: 25 12.800 1.830 0.472 0.431 0.875 0.583 CB 1.191 25 residues pruned to eliminate duplicates Z: 16 7.865 1.716 0.319 0.504 0.800 0.600 CB 1.116 16 residues pruned to eliminate duplicates Z: 26 14.269 1.788 0.633 0.474 0.880 0.600 CB 1.141 26 residues pruned to eliminate duplicates Z: 26 15.817 1.808 0.624 0.509 0.880 0.760 CB 1.213 26 residues pruned to eliminate duplicates Z: 25 15.820 1.797 0.642 0.534 0.833 0.750 CB 1.271 25 residues pruned to eliminate duplicates Z: 34 14.396 1.849 0.403 0.453 0.879 0.667 CB 1.154 34 residues pruned to eliminate duplicates Z: 23 9.112 1.710 0.258 0.470 0.864 0.636 CB 1.078 23 residues pruned to eliminate duplicates Z: 30 17.309 1.909 0.694 0.506 0.931 0.621 CB 1.061 32 residues pruned to eliminate duplicates Z: 6 5.386 1.762 0.410 0.382 1.000 0.800 CA 1.099 6 residues pruned to eliminate duplicates Z: 24 9.753 1.863 0.517 0.410 0.783 0.565 CB 1.011 24 residues pruned to eliminate duplicates Z: 22 9.770 1.957 0.423 0.416 0.810 0.667 CB 1.032 22 residues pruned to eliminate duplicates Z: 15 8.275 1.965 0.494 0.313 0.857 0.500 CB 1.081 15 residues pruned to eliminate duplicates Z: 22 10.462 1.896 0.549 0.355 0.857 0.476 CB 1.061 22 residues pruned to eliminate duplicates Z: 14 6.568 2.006 0.269 0.254 0.923 0.308 CB 1.028 14 residues pruned to eliminate duplicates Z: 28 10.929 1.899 0.462 0.425 0.852 0.704 CB 0.961 28 residues pruned to eliminate duplicates Z: 23 10.774 1.978 0.429 0.387 0.864 0.682 CB 1.061 23 residues pruned to eliminate duplicates Z: 11 11.492 1.741 0.768 0.525 0.900 0.600 CA 1.280 11 residues pruned to eliminate duplicates Z: 36 12.671 1.857 0.439 0.414 0.829 0.629 CB 1.058 36 residues pruned to eliminate duplicates Z: 31 13.092 1.869 0.448 0.470 0.900 0.633 CB 1.012 31 residues pruned to eliminate duplicates Z: 22 9.047 1.889 0.661 0.437 0.810 0.524 CB 0.829 22 residues pruned to eliminate duplicates Z: 19 12.122 1.907 0.741 0.462 0.944 0.667 CB 0.947 19 residues pruned to eliminate duplicates Z: 23 13.646 1.899 0.796 0.473 0.955 0.636 CB 0.918 23 residues pruned to eliminate duplicates Z: 20 16.284 1.980 0.915 0.508 1.000 0.737 CB 0.977 20 residues pruned to eliminate duplicates Z: 25 21.057 1.961 0.665 0.518 0.958 0.583 CB 1.349 25 residues pruned to eliminate duplicates Z: 13 15.074 1.857 0.881 0.499 0.917 0.583 CB 1.360 13 residues pruned to eliminate duplicates Z: 24 20.640 1.973 0.679 0.500 0.957 0.652 CB 1.359 24 residues pruned to eliminate duplicates Z: 14 14.834 1.871 0.672 0.486 1.000 0.692 CB 1.333 14 residues pruned to eliminate duplicates Z: 26 19.229 1.942 0.598 0.501 0.920 0.640 CB 1.345 26 residues pruned to eliminate duplicates Z: 6 3.160 1.564 0.571 0.340 0.600 0.600 CA 1.141 6 residues pruned to eliminate duplicates Z: 13 12.384 1.910 0.713 0.480 0.833 0.667 CB 1.337 13 residues pruned to eliminate duplicates Z: 15 13.047 1.819 0.751 0.473 0.929 0.571 CA 1.212 15 residues pruned to eliminate duplicates Z: 13 13.996 1.874 0.867 0.458 0.917 0.667 CB 1.315 13 residues pruned to eliminate duplicates Z: 14 14.530 1.871 0.875 0.448 0.923 0.692 CB 1.313 14 residues pruned to eliminate duplicates Z: 17 13.038 1.748 0.611 0.470 1.000 0.500 CB 1.193 17 residues pruned to eliminate duplicates Z: 16 14.087 1.857 0.838 0.449 0.800 0.467 CB 1.403 16 residues pruned to eliminate duplicates Z: 27 19.544 1.870 0.670 0.494 0.923 0.538 CA 1.338 27 residues pruned to eliminate duplicates Z: 24 20.381 1.928 0.667 0.525 0.957 0.783 CA 1.349 24 residues pruned to eliminate duplicates Z: 31 19.351 1.903 0.607 0.490 0.867 0.567 CB 1.347 31 residues pruned to eliminate duplicates Z: 26 19.162 1.938 0.606 0.455 0.960 0.520 CA 1.344 26 residues pruned to eliminate duplicates Z: 9 18.580 2.141 0.794 0.725 1.000 0.750 CA 1.396 9 residues pruned to eliminate duplicates Z: 24 24.574 1.985 0.812 0.532 0.957 0.652 CB 1.444 24 residues pruned to eliminate duplicates Z: 11 8.341 2.016 0.210 0.474 1.000 0.500 CA 1.110 11 residues pruned to eliminate duplicates Z: 26 20.029 1.896 0.753 0.517 0.920 0.600 CA 1.288 26 residues pruned to eliminate duplicates Z: 23 22.674 2.023 0.698 0.530 0.955 0.636 CB 1.431 23 residues pruned to eliminate duplicates Z: 14 15.378 1.941 0.783 0.523 1.000 0.615 CA 1.205 14 residues pruned to eliminate duplicates Z: 11 16.695 2.029 0.751 0.579 1.000 0.600 CA 1.377 11 residues pruned to eliminate duplicates Z: 32 22.036 1.906 0.643 0.477 1.000 0.548 CB 1.293 32 residues pruned to eliminate duplicates Z: 32 17.669 1.838 0.358 0.508 0.968 0.677 CB 1.303 30 residues pruned to eliminate duplicates Z: 7 5.771 1.619 0.759 0.388 0.833 0.667 N 1.118 7 residues pruned to eliminate duplicates Z: 20 16.378 2.018 0.704 0.465 0.895 0.684 CB 1.265 20 residues pruned to eliminate duplicates Z: 20 15.566 1.997 0.712 0.506 0.947 0.684 CB 1.095 20 residues pruned to eliminate duplicates Z: 19 14.664 2.021 0.728 0.506 0.889 0.722 CB 1.107 19 residues pruned to eliminate duplicates Z: 19 12.801 1.969 0.750 0.512 0.944 0.778 CB 0.915 19 residues pruned to eliminate duplicates Z: 21 14.390 1.987 0.715 0.457 0.950 0.750 CB 1.039 21 residues pruned to eliminate duplicates Z: 20 13.351 1.989 0.824 0.433 0.789 0.684 CB 1.146 20 residues pruned to eliminate duplicates Z: 19 14.362 2.026 0.884 0.480 0.944 0.722 CB 0.958 19 residues pruned to eliminate duplicates Z: 21 14.695 1.929 0.787 0.509 0.850 0.600 CB 1.112 21 residues pruned to eliminate duplicates Z: 21 16.249 1.955 0.892 0.523 0.900 0.700 CB 1.067 21 residues pruned to eliminate duplicates Z: 19 17.598 2.011 0.838 0.575 1.000 0.889 CB 1.043 19 residues pruned to eliminate duplicates Z: 20 14.575 1.943 0.724 0.547 0.947 0.684 CB 1.007 20 residues pruned to eliminate duplicates Z: 19 14.558 1.996 0.874 0.489 0.889 0.778 CB 1.044 19 residues pruned to eliminate duplicates Z: 20 11.324 1.918 0.574 0.446 0.842 0.579 CB 1.081 20 residues pruned to eliminate duplicates Z: 20 15.012 2.028 0.867 0.432 0.895 0.684 CB 1.091 20 residues pruned to eliminate duplicates Z: 22 14.644 1.876 0.672 0.521 0.905 0.667 CB 1.103 22 residues pruned to eliminate duplicates Z: 12 10.932 1.913 0.439 0.523 1.000 0.818 CB 1.171 12 residues pruned to eliminate duplicates Z: 13 7.263 1.893 0.210 0.408 0.917 0.583 CB 1.100 13 residues pruned to eliminate duplicates Z: 13 6.516 1.862 0.139 0.349 0.917 0.500 CB 1.140 13 residues pruned to eliminate duplicates Z: 9 7.759 2.022 0.364 0.287 0.875 0.625 CB 1.444 9 residues pruned to eliminate duplicates Z: 12 10.044 1.888 0.410 0.472 0.909 0.455 CB 1.288 12 residues pruned to eliminate duplicates Z: 6 3.523 1.271 0.427 0.448 1.000 0.800 CA 0.916 6 residues pruned to eliminate duplicates Z: 24 11.027 1.715 0.570 0.444 0.913 0.565 CB 0.991 35 residues pruned to eliminate duplicates Z: 6 4.546 1.467 0.801 0.299 0.800 0.400 C 1.205 6 residues pruned to eliminate duplicates Z: 15 8.982 1.780 0.346 0.380 1.000 0.429 CB 1.139 15 residues pruned to eliminate duplicates Z: 15 14.587 1.969 0.881 0.520 0.929 0.714 CB 1.111 15 residues pruned to eliminate duplicates Z: 28 15.620 2.007 0.660 0.428 0.926 0.519 CB 1.050 28 residues pruned to eliminate duplicates Z: 28 17.684 2.002 0.673 0.411 0.963 0.444 CB 1.158 28 residues pruned to eliminate duplicates Z: 23 19.465 1.994 0.863 0.549 0.955 0.727 CB 1.117 23 residues pruned to eliminate duplicates Z: 17 14.312 2.040 0.982 0.472 0.812 0.562 CB 1.120 17 residues pruned to eliminate duplicates Z: 28 17.809 1.975 0.790 0.427 0.926 0.593 CB 1.129 28 residues pruned to eliminate duplicates Z: 30 16.252 1.889 0.737 0.502 0.897 0.586 CB 1.024 30 residues pruned to eliminate duplicates Z: 28 15.490 2.004 0.609 0.467 0.926 0.630 CB 1.032 28 residues pruned to eliminate duplicates Z: 11 15.187 2.064 0.930 0.717 0.700 0.700 CB 1.415 11 residues pruned to eliminate duplicates Z: 22 19.776 1.983 0.733 0.541 1.000 0.714 CB 1.206 22 residues pruned to eliminate duplicates Z: 28 16.623 1.984 0.780 0.414 0.889 0.593 CB 1.115 28 residues pruned to eliminate duplicates Z: 29 15.974 1.957 0.625 0.489 0.893 0.607 CB 1.075 29 residues pruned to eliminate duplicates Z: 29 15.104 1.982 0.413 0.415 0.929 0.500 CB 1.199 29 residues pruned to eliminate duplicates Z: 28 16.466 1.919 0.655 0.496 0.889 0.630 CB 1.126 28 residues pruned to eliminate duplicates Z: 29 14.739 1.999 0.466 0.434 0.929 0.500 CB 1.097 29 residues pruned to eliminate duplicates Z: 28 15.412 2.001 0.462 0.408 0.963 0.593 CB 1.160 28 residues pruned to eliminate duplicates Z: 17 10.850 2.031 0.355 0.403 0.938 0.625 CB 1.165 17 residues pruned to eliminate duplicates Z: 25 10.777 1.949 0.352 0.306 0.958 0.458 CB 1.080 25 residues pruned to eliminate duplicates Z: 6 8.341 1.702 0.591 0.720 0.800 0.600 CB 1.411 6 residues pruned to eliminate duplicates Z: 14 8.040 1.567 0.803 0.475 0.846 0.692 CB 0.956 14 residues pruned to eliminate duplicates Z: 6 3.204 1.280 0.642 0.489 0.800 0.800 C 0.862 6 residues pruned to eliminate duplicates Z: 10 10.207 1.677 0.647 0.566 1.000 0.556 CB 1.156 14 residues pruned to eliminate duplicates Z: 7 4.952 1.677 0.643 0.318 0.833 0.500 CA 1.077 7 residues pruned to eliminate duplicates Z: 6 5.580 1.641 0.896 0.430 0.800 0.400 CA 1.078 13 residues pruned to eliminate duplicates Z: 12 15.557 2.011 0.624 0.643 1.000 0.727 CA 1.257 12 residues pruned to eliminate duplicates Z: 8 10.459 1.968 0.306 0.812 1.000 0.714 CB 1.173 8 residues pruned to eliminate duplicates Z: 14 10.549 1.850 0.427 0.374 0.923 0.692 CB 1.374 14 residues pruned to eliminate duplicates Z: 15 8.857 1.835 0.415 0.423 0.857 0.500 CB 1.153 15 residues pruned to eliminate duplicates Z: 13 15.577 1.878 0.667 0.641 1.000 0.833 CB 1.259 13 residues pruned to eliminate duplicates Z: 18 7.622 1.751 0.254 0.309 0.882 0.471 CB 1.180 18 residues pruned to eliminate duplicates Z: 7 5.475 1.698 0.147 0.586 1.000 0.500 CB 1.057 7 residues pruned to eliminate duplicates Z: 27 14.721 1.848 0.524 0.436 0.846 0.692 CB 1.294 27 residues pruned to eliminate duplicates Z: 18 6.412 1.777 0.372 0.242 0.882 0.412 CB 0.974 18 residues pruned to eliminate duplicates Z: 25 14.073 1.853 0.523 0.395 0.833 0.458 CB 1.365 25 residues pruned to eliminate duplicates Z: 21 12.315 1.924 0.508 0.474 0.850 0.600 CB 1.147 21 residues pruned to eliminate duplicates Z: 24 18.057 1.923 0.622 0.551 0.913 0.696 CB 1.259 24 residues pruned to eliminate duplicates Z: 21 18.296 1.906 0.758 0.503 0.900 0.600 CB 1.352 21 residues pruned to eliminate duplicates Z: 20 18.902 1.995 0.750 0.526 0.895 0.684 CB 1.354 20 residues pruned to eliminate duplicates Z: 20 19.646 2.054 0.641 0.562 0.947 0.684 CB 1.329 20 residues pruned to eliminate duplicates Z: 19 16.558 2.037 0.661 0.515 0.889 0.722 CB 1.278 19 residues pruned to eliminate duplicates Z: 21 16.396 1.993 0.624 0.516 0.850 0.750 CB 1.312 21 residues pruned to eliminate duplicates Z: 21 16.937 1.946 0.732 0.481 0.900 0.750 CB 1.273 21 residues pruned to eliminate duplicates Z: 19 15.516 1.996 0.629 0.531 0.889 0.722 CB 1.227 19 residues pruned to eliminate duplicates Z: 21 17.675 1.999 0.743 0.519 0.850 0.750 CB 1.310 21 residues pruned to eliminate duplicates Z: 19 19.958 2.108 0.672 0.515 0.944 0.778 CB 1.392 19 residues pruned to eliminate duplicates Z: 21 11.918 1.911 0.543 0.470 0.900 0.650 CB 1.035 21 residues pruned to eliminate duplicates Z: 21 18.014 2.003 0.689 0.510 0.900 0.650 CB 1.309 21 residues pruned to eliminate duplicates Z: 23 16.333 1.883 0.700 0.527 0.909 0.727 CB 1.165 23 residues pruned to eliminate duplicates Z: 21 15.187 2.015 0.453 0.470 0.950 0.750 CB 1.258 21 residues pruned to eliminate duplicates Z: 21 19.097 1.954 0.734 0.564 0.900 0.800 CB 1.317 21 residues pruned to eliminate duplicates Z: 10 18.641 2.014 0.757 0.723 1.000 0.667 CB 1.436 10 residues pruned to eliminate duplicates Z: 11 12.660 1.892 0.851 0.600 0.900 0.700 CA 1.155 11 residues pruned to eliminate duplicates Z: 12 12.285 1.791 1.170 0.560 0.818 0.636 CB 1.099 12 residues pruned to eliminate duplicates Z: 9 24.911 2.082 1.130 0.798 1.000 0.875 CB 1.530 9 residues pruned to eliminate duplicates Z: 11 11.930 1.972 0.874 0.540 0.800 0.700 CB 1.227 11 residues pruned to eliminate duplicates Z: 7 5.667 1.604 0.810 0.458 1.000 0.500 CA 0.832 7 residues pruned to eliminate duplicates Z: 7 6.628 1.770 0.383 0.665 0.833 0.667 CB 1.139 7 residues pruned to eliminate duplicates Z: 10 15.955 2.033 0.784 0.690 1.000 0.778 CB 1.232 10 residues pruned to eliminate duplicates 287 residues left after pruning, divided into chains as follows: A: 11 B: 54 C: 63 D: 77 E: 60 F: 10 G: 12 CC for partial structure against native data = 32.88 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.297, Connect. = 0.646 for dens.mod. cycle 1 = 0.300, Contrast = 0.346, Connect. = 0.673 for dens.mod. cycle 2 = 0.300, Contrast = 0.416, Connect. = 0.715 for dens.mod. cycle 3 = 0.300, Contrast = 0.424, Connect. = 0.718 for dens.mod. cycle 4 = 0.300, Contrast = 0.432, Connect. = 0.722 for dens.mod. cycle 5 = 0.300, Contrast = 0.436, Connect. = 0.724 for dens.mod. cycle 6 = 0.300, Contrast = 0.440, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.443, Connect. = 0.727 for dens.mod. cycle 8 = 0.300, Contrast = 0.446, Connect. = 0.728 for dens.mod. cycle 9 = 0.300, Contrast = 0.448, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2879 peaks > 0.5 sigma used to seed fragment search Space for about 373 unique residues taking solvent into account 493 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 18.454 2.074 0.569 0.521 0.944 0.611 CB 1.386 B: 12 11.987 1.910 0.735 0.596 0.818 0.727 CA 1.217 C: 10 11.025 1.974 0.235 0.662 0.889 0.778 CA 1.459 10 residues pruned to eliminate duplicates D: 28 16.511 2.046 0.754 0.340 0.852 0.593 CB 1.237 E: 19 14.021 2.016 0.377 0.518 0.944 0.611 CB 1.238 19 residues pruned to eliminate duplicates F: 9 8.766 1.772 0.847 0.436 0.750 0.500 CB 1.350 9 residues pruned to eliminate duplicates G: 10 23.307 2.064 1.070 0.752 1.000 0.889 CB 1.452 H: 10 17.484 2.007 0.974 0.681 1.000 0.667 CB 1.245 10 residues pruned to eliminate duplicates I: 12 12.322 1.817 0.888 0.534 0.909 0.545 CB 1.152 J: 26 11.373 1.762 0.553 0.270 0.880 0.400 CB 1.227 K: 9 11.896 1.722 0.856 0.420 1.000 0.625 C 1.429 L: 7 3.913 1.557 0.418 0.602 1.000 0.667 CB 0.656 M: 17 18.018 2.079 0.918 0.540 1.000 0.750 CB 1.086 20 residues pruned to eliminate duplicates N: 25 10.912 1.645 0.561 0.318 0.917 0.542 CB 1.157 O: 15 9.562 1.960 0.424 0.417 0.786 0.714 CB 1.271 P: 15 7.664 1.767 0.677 0.222 0.786 0.500 CB 1.218 9 residues pruned to eliminate duplicates Q: 19 14.176 1.995 0.977 0.563 0.944 0.778 CB 0.844 19 residues pruned to eliminate duplicates R: 14 8.864 1.968 0.495 0.369 0.846 0.692 CB 1.136 14 residues pruned to eliminate duplicates S: 20 12.866 1.961 0.642 0.389 0.895 0.579 CB 1.153 20 residues pruned to eliminate duplicates T: 13 8.282 1.931 0.389 0.482 0.833 0.667 CB 1.089 13 residues pruned to eliminate duplicates U: 12 10.962 1.887 0.610 0.474 1.000 0.727 CA 1.116 V: 7 7.865 1.970 0.817 0.571 0.667 0.667 CB 1.256 7 residues pruned to eliminate duplicates W: 18 16.477 2.023 0.662 0.440 0.882 0.588 CB 1.434 26 residues pruned to eliminate duplicates X: 29 11.261 1.686 0.512 0.409 0.821 0.607 CB 1.118 Y: 18 8.421 1.697 0.628 0.416 0.882 0.706 CB 0.914 18 residues pruned to eliminate duplicates Z: 20 15.504 1.987 0.858 0.465 0.947 0.579 CB 1.053 20 residues pruned to eliminate duplicates Z: 7 12.882 1.986 0.894 0.683 0.833 0.833 CB 1.419 7 residues pruned to eliminate duplicates Z: 8 8.222 1.975 0.326 0.605 0.857 0.857 CA 1.253 8 residues pruned to eliminate duplicates Z: 7 4.525 1.822 0.362 0.250 0.667 0.667 CB 1.489 7 residues pruned to eliminate duplicates Z: 17 9.742 1.801 0.549 0.327 0.812 0.438 CB 1.299 15 residues pruned to eliminate duplicates Z: 28 19.822 1.929 0.536 0.511 1.000 0.630 CB 1.274 12 residues pruned to eliminate duplicates Z: 7 2.987 1.793 0.477 0.702 0.833 0.833 CB 0.460 7 residues pruned to eliminate duplicates Z: 20 14.944 1.910 0.673 0.476 0.842 0.632 CB 1.306 20 residues pruned to eliminate duplicates Z: 7 7.306 1.769 0.840 0.557 0.833 0.667 CB 1.040 7 residues pruned to eliminate duplicates Z: 29 12.483 1.876 0.536 0.361 0.786 0.429 CB 1.210 29 residues pruned to eliminate duplicates Z: 10 11.771 2.023 0.722 0.514 0.778 0.444 CB 1.429 10 residues pruned to eliminate duplicates Z: 24 11.317 1.871 0.544 0.355 0.826 0.435 CB 1.157 10 residues pruned to eliminate duplicates Z: 25 18.496 1.923 0.662 0.487 0.958 0.667 CB 1.249 40 residues pruned to eliminate duplicates Z: 7 4.168 1.645 0.586 0.481 0.667 0.500 CB 0.997 Z: 27 16.033 1.997 0.615 0.431 0.923 0.500 CB 1.135 27 residues pruned to eliminate duplicates Z: 11 11.822 1.940 0.653 0.571 0.800 0.500 CA 1.361 11 residues pruned to eliminate duplicates Z: 11 19.228 2.007 0.903 0.668 1.000 0.600 CA 1.363 14 residues pruned to eliminate duplicates Z: 22 16.067 1.997 0.475 0.378 0.857 0.429 CA 1.582 21 residues pruned to eliminate duplicates Z: 11 7.593 1.713 0.814 0.465 0.700 0.600 CA 1.144 Z: 10 6.698 1.717 0.331 0.492 0.778 0.667 CB 1.266 Z: 19 13.200 1.969 0.367 0.487 0.889 0.667 CB 1.318 20 residues pruned to eliminate duplicates Z: 9 10.704 1.890 0.686 0.649 1.000 0.750 CB 1.033 Z: 29 16.336 1.886 0.528 0.440 0.857 0.571 CB 1.330 29 residues pruned to eliminate duplicates Z: 34 14.374 1.730 0.581 0.426 0.848 0.455 CB 1.165 34 residues pruned to eliminate duplicates Z: 9 7.181 1.753 0.511 0.569 0.875 0.750 CB 1.025 9 residues pruned to eliminate duplicates Z: 20 7.353 1.734 0.362 0.327 0.789 0.526 CB 1.094 Z: 23 22.138 1.914 0.703 0.619 1.000 0.636 CA 1.294 23 residues pruned to eliminate duplicates Z: 9 7.421 1.915 0.872 0.419 0.750 0.500 CA 1.062 9 residues pruned to eliminate duplicates Z: 14 14.920 2.100 0.387 0.490 1.000 0.692 CB 1.435 14 residues pruned to eliminate duplicates Z: 11 9.704 1.753 0.536 0.589 1.000 0.600 CB 1.047 11 residues pruned to eliminate duplicates Z: 13 11.554 2.003 0.868 0.548 0.833 0.833 CB 1.021 18 residues pruned to eliminate duplicates Z: 10 12.125 1.923 0.782 0.629 0.889 0.778 CB 1.175 10 residues pruned to eliminate duplicates Z: 10 7.300 1.770 0.474 0.445 0.889 0.778 CB 1.110 8 residues pruned to eliminate duplicates Z: 11 11.241 1.961 0.769 0.361 0.800 0.700 CA 1.488 11 residues pruned to eliminate duplicates Z: 14 13.096 1.826 0.685 0.508 0.923 0.538 CA 1.269 13 residues pruned to eliminate duplicates Z: 19 9.476 1.784 0.440 0.378 0.944 0.722 CB 1.049 19 residues pruned to eliminate duplicates Z: 17 8.913 1.820 0.353 0.377 0.750 0.500 CB 1.375 10 residues pruned to eliminate duplicates Z: 9 17.050 2.033 0.922 0.781 0.875 0.750 CB 1.376 9 residues pruned to eliminate duplicates Z: 10 5.390 1.723 0.231 0.381 0.778 0.556 CA 1.237 10 residues pruned to eliminate duplicates Z: 9 9.445 1.646 0.961 0.545 0.875 0.625 CB 1.132 9 residues pruned to eliminate duplicates Z: 13 10.347 1.832 0.603 0.521 0.833 0.583 CA 1.195 13 residues pruned to eliminate duplicates Z: 19 16.274 2.091 0.427 0.511 0.889 0.500 CB 1.430 19 residues pruned to eliminate duplicates Z: 6 2.531 1.395 0.231 0.460 0.800 0.400 CB 0.858 Z: 12 13.969 2.041 0.563 0.499 0.818 0.636 CB 1.615 16 residues pruned to eliminate duplicates Z: 15 6.859 1.826 0.528 0.447 0.643 0.500 CA 1.080 15 residues pruned to eliminate duplicates Z: 20 12.819 1.968 0.721 0.395 0.842 0.474 CB 1.152 20 residues pruned to eliminate duplicates Z: 11 7.456 1.881 0.528 0.416 0.800 0.600 CA 1.119 11 residues pruned to eliminate duplicates Z: 20 15.149 2.008 0.490 0.524 0.895 0.684 CB 1.268 18 residues pruned to eliminate duplicates Z: 20 14.645 2.022 0.782 0.518 0.842 0.789 CB 1.088 20 residues pruned to eliminate duplicates Z: 9 9.790 2.021 0.531 0.455 0.875 0.500 CA 1.339 9 residues pruned to eliminate duplicates Z: 10 4.051 1.460 0.416 0.353 0.778 0.444 CB 0.985 Z: 9 3.734 1.571 0.333 0.446 0.750 0.625 CA 0.888 Z: 14 12.919 1.896 0.546 0.481 0.923 0.692 CB 1.350 14 residues pruned to eliminate duplicates Z: 12 11.317 1.800 0.742 0.428 0.818 0.545 CB 1.434 11 residues pruned to eliminate duplicates Z: 27 14.304 1.948 0.500 0.438 0.923 0.500 CB 1.110 30 residues pruned to eliminate duplicates Z: 15 10.836 1.906 0.654 0.504 1.000 0.857 CB 0.914 15 residues pruned to eliminate duplicates Z: 19 8.309 1.723 0.354 0.396 0.722 0.389 N 1.298 19 residues pruned to eliminate duplicates Z: 9 8.902 1.782 0.387 0.684 0.875 0.875 CA 1.230 9 residues pruned to eliminate duplicates Z: 7 4.180 1.497 0.362 0.337 0.833 0.333 C 1.200 Z: 13 2.945 1.348 0.471 0.293 0.667 0.250 CB 0.810 6 residues pruned to eliminate duplicates Z: 11 7.318 2.109 0.202 0.440 0.900 0.800 CB 1.079 18 residues pruned to eliminate duplicates Z: 13 7.814 1.780 0.408 0.339 0.917 0.583 CB 1.170 Z: 6 2.583 1.498 0.331 0.300 0.600 0.600 CB 1.207 Z: 7 6.149 1.735 0.329 0.615 0.833 0.833 CA 1.171 7 residues pruned to eliminate duplicates Z: 7 7.447 1.732 0.814 0.691 0.833 0.667 CB 0.976 Z: 10 10.108 1.873 0.563 0.485 1.000 0.556 CA 1.168 10 residues pruned to eliminate duplicates Z: 12 14.705 1.917 1.133 0.498 0.818 0.455 CA 1.329 13 residues pruned to eliminate duplicates Z: 8 10.676 2.024 1.016 0.617 0.714 0.571 CA 1.240 Z: 11 17.679 2.053 0.738 0.649 1.000 0.900 CB 1.363 11 residues pruned to eliminate duplicates Z: 6 8.571 1.728 1.010 0.636 0.800 0.600 C 1.215 6 residues pruned to eliminate duplicates 6 0.988 1.393 0.356 0.300 0.600 0.400 CB 0.488 ? Z: 8 3.588 1.562 0.477 0.327 0.857 0.714 CB 0.829 6 residues pruned to eliminate duplicates Z: 6 3.344 1.554 0.208 0.463 0.800 0.600 N 1.035 Z: 7 4.979 1.810 0.263 0.605 1.000 0.833 CB 0.804 5 residues pruned to eliminate duplicates Z: 7 8.594 1.957 0.301 0.689 0.833 0.833 CA 1.391 7 residues pruned to eliminate duplicates Z: 14 12.964 2.120 0.530 0.501 0.923 0.769 CB 1.200 15 residues pruned to eliminate duplicates Z: 13 10.685 1.872 0.408 0.440 0.833 0.417 CA 1.493 13 residues pruned to eliminate duplicates Z: 11 5.297 1.544 0.470 0.352 0.700 0.500 CB 1.238 19 residues pruned to eliminate duplicates Z: 11 7.269 1.626 0.529 0.378 0.900 0.500 CB 1.170 11 residues pruned to eliminate duplicates Z: 11 13.549 2.024 0.545 0.678 0.900 0.500 CB 1.292 11 residues pruned to eliminate duplicates Z: 10 4.359 1.703 0.600 0.256 0.556 0.333 CB 1.270 5 residues pruned to eliminate duplicates Z: 13 6.677 1.737 0.537 0.376 0.917 0.583 CB 0.899 13 residues pruned to eliminate duplicates Z: 16 7.371 1.689 0.679 0.419 0.733 0.533 CB 0.996 16 residues pruned to eliminate duplicates Z: 7 2.040 1.179 0.539 0.516 0.833 0.667 N 0.542 7 residues pruned to eliminate duplicates Z: 8 9.216 1.963 0.724 0.535 0.857 0.857 CA 1.160 9 residues pruned to eliminate duplicates Z: 18 17.316 1.945 0.660 0.580 0.941 0.706 CB 1.279 18 residues pruned to eliminate duplicates Z: 36 20.611 1.861 0.612 0.449 0.914 0.571 CB 1.338 37 residues pruned to eliminate duplicates Z: 29 19.195 1.940 0.783 0.469 0.893 0.536 CB 1.212 29 residues pruned to eliminate duplicates Z: 6 2.058 1.382 0.477 0.296 0.800 0.600 CB 0.708 Z: 7 2.124 1.486 0.419 0.593 0.500 0.500 CB 0.753 7 residues pruned to eliminate duplicates Z: 10 8.911 1.624 0.626 0.472 0.889 0.667 N 1.302 Z: 11 7.509 1.592 0.409 0.571 0.900 0.700 CB 1.099 Z: 36 20.520 1.981 0.586 0.494 0.943 0.686 CB 1.178 45 residues pruned to eliminate duplicates Z: 7 4.683 1.793 0.220 0.293 0.833 0.833 CB 1.322 7 residues pruned to eliminate duplicates Z: 10 9.291 1.680 0.818 0.473 0.889 0.667 CB 1.172 10 residues pruned to eliminate duplicates Z: 12 6.883 1.698 0.287 0.415 0.909 0.636 CB 1.142 11 residues pruned to eliminate duplicates Z: 6 3.591 1.492 0.803 0.478 1.000 0.800 CB 0.610 Z: 18 13.518 1.922 0.580 0.567 0.941 0.647 CB 1.075 18 residues pruned to eliminate duplicates Z: 16 13.254 1.834 0.596 0.549 0.933 0.667 CA 1.194 16 residues pruned to eliminate duplicates Z: 9 5.346 1.733 0.173 0.584 0.875 0.750 CB 0.980 Z: 13 9.071 1.818 0.539 0.463 0.917 0.750 CB 1.060 13 residues pruned to eliminate duplicates Z: 23 22.066 1.938 0.916 0.578 0.909 0.591 CB 1.293 23 residues pruned to eliminate duplicates Z: 29 11.566 1.750 0.498 0.422 0.857 0.607 CB 1.055 29 residues pruned to eliminate duplicates Z: 8 6.573 1.993 0.395 0.241 1.000 0.429 CA 1.206 8 residues pruned to eliminate duplicates Z: 14 10.816 1.819 0.552 0.515 0.923 0.615 CB 1.134 14 residues pruned to eliminate duplicates Z: 8 5.353 1.800 0.454 0.335 0.714 0.429 CB 1.296 6 residues pruned to eliminate duplicates Z: 18 10.537 1.963 0.402 0.347 0.765 0.588 CB 1.432 17 residues pruned to eliminate duplicates Z: 28 14.270 1.796 0.500 0.407 0.815 0.593 CB 1.379 28 residues pruned to eliminate duplicates Z: 7 4.388 1.471 0.368 0.813 0.833 0.500 CB 0.814 Z: 26 15.203 1.982 0.642 0.381 0.920 0.560 CB 1.154 26 residues pruned to eliminate duplicates Z: 12 11.940 1.820 0.695 0.554 0.909 0.818 CA 1.218 Z: 6 5.961 1.727 1.017 0.391 0.800 0.800 CA 1.074 6 residues pruned to eliminate duplicates Z: 6 4.494 1.616 0.936 0.489 0.800 0.800 CB 0.811 Z: 9 3.303 1.290 -0.018 0.580 1.000 0.500 N 0.853 Z: 23 19.588 1.866 0.700 0.564 0.909 0.682 CB 1.362 23 residues pruned to eliminate duplicates Z: 22 10.081 1.933 0.421 0.450 0.905 0.619 CB 0.932 29 residues pruned to eliminate duplicates Z: 8 10.736 1.843 0.619 0.637 0.857 0.429 CB 1.395 9 residues pruned to eliminate duplicates Z: 11 15.292 1.981 0.779 0.636 0.900 0.800 CB 1.343 11 residues pruned to eliminate duplicates Z: 13 4.713 1.587 0.351 0.474 0.750 0.500 CB 0.869 13 residues pruned to eliminate duplicates Z: 6 2.673 1.581 -0.118 0.593 0.800 0.400 CB 0.980 Z: 22 11.761 1.989 0.530 0.482 0.905 0.667 CB 0.949 21 residues pruned to eliminate duplicates Z: 13 12.135 1.803 0.705 0.526 0.917 0.667 CA 1.212 13 residues pruned to eliminate duplicates Z: 11 9.421 1.844 1.069 0.500 0.700 0.400 CB 1.116 11 residues pruned to eliminate duplicates Z: 7 2.792 1.504 0.327 0.480 0.667 0.500 CB 0.875 7 residues pruned to eliminate duplicates Z: 10 9.038 1.808 0.577 0.437 0.889 0.667 CB 1.267 10 residues pruned to eliminate duplicates Z: 24 10.646 1.811 0.652 0.407 0.826 0.522 CB 0.990 24 residues pruned to eliminate duplicates Z: 7 3.390 1.457 0.779 0.378 0.833 0.500 CB 0.730 7 residues pruned to eliminate duplicates Z: 6 2.193 1.453 0.337 0.298 0.600 0.400 N 1.054 Z: 17 12.877 1.884 0.328 0.386 0.938 0.438 CA 1.549 17 residues pruned to eliminate duplicates Z: 16 8.695 1.760 0.304 0.465 0.933 0.533 CB 1.086 16 residues pruned to eliminate duplicates Z: 15 11.671 1.848 0.426 0.476 1.000 0.571 CB 1.212 29 residues pruned to eliminate duplicates Z: 7 3.756 1.688 0.634 0.388 0.667 0.500 CB 0.940 7 residues pruned to eliminate duplicates Z: 33 12.060 1.873 0.490 0.393 0.875 0.562 CB 0.978 63 residues pruned to eliminate duplicates Z: 22 13.035 1.757 0.553 0.546 0.810 0.714 CB 1.232 20 residues pruned to eliminate duplicates Z: 7 6.514 1.731 0.332 0.672 0.833 0.833 CA 1.181 7 residues pruned to eliminate duplicates Z: 7 6.278 1.862 0.213 0.555 0.833 0.667 CA 1.291 Z: 10 7.357 2.060 0.259 0.387 0.889 0.889 CB 1.199 Z: 9 6.511 1.899 0.731 0.288 0.875 0.750 CB 1.015 9 residues pruned to eliminate duplicates Z: 8 10.347 1.926 0.872 0.515 0.857 0.571 CA 1.246 15 residues pruned to eliminate duplicates Z: 18 7.670 1.674 0.397 0.367 0.882 0.588 CB 1.040 19 residues pruned to eliminate duplicates Z: 30 11.815 1.873 0.324 0.453 0.862 0.690 CB 1.077 29 residues pruned to eliminate duplicates Z: 10 9.649 1.871 0.843 0.312 1.000 0.667 CB 1.149 10 residues pruned to eliminate duplicates Z: 9 8.754 1.641 0.383 0.682 1.000 0.750 CA 1.154 9 residues pruned to eliminate duplicates Z: 17 7.975 1.963 0.427 0.429 0.812 0.562 CB 0.943 17 residues pruned to eliminate duplicates Z: 20 7.673 1.663 0.461 0.490 0.789 0.526 CB 0.927 18 residues pruned to eliminate duplicates Z: 19 16.637 2.040 0.926 0.470 0.944 0.667 CB 1.089 19 residues pruned to eliminate duplicates Z: 29 12.031 1.880 0.317 0.484 0.893 0.679 CB 1.045 20 residues pruned to eliminate duplicates Z: 24 8.307 1.837 0.310 0.302 0.826 0.435 CB 1.087 24 residues pruned to eliminate duplicates Z: 11 7.018 1.738 0.442 0.499 0.900 0.700 CB 0.985 7 residues pruned to eliminate duplicates Z: 12 6.141 1.686 0.295 0.483 0.909 0.727 CB 0.949 12 residues pruned to eliminate duplicates Z: 8 11.711 2.025 0.564 0.558 0.857 0.857 CA 1.541 8 residues pruned to eliminate duplicates Z: 13 10.041 1.901 0.525 0.409 0.750 0.500 CA 1.466 13 residues pruned to eliminate duplicates Z: 18 14.998 1.936 0.793 0.412 0.882 0.706 CA 1.303 18 residues pruned to eliminate duplicates Z: 14 13.283 1.839 0.894 0.585 0.846 0.615 CB 1.152 14 residues pruned to eliminate duplicates Z: 14 7.103 1.867 0.319 0.374 0.769 0.462 CB 1.191 14 residues pruned to eliminate duplicates Z: 19 12.140 1.995 0.549 0.552 0.889 0.778 CB 0.990 18 residues pruned to eliminate duplicates Z: 10 10.953 1.675 0.887 0.507 0.889 0.444 CA 1.291 10 residues pruned to eliminate duplicates Z: 18 14.586 2.041 0.850 0.454 0.882 0.765 CB 1.113 18 residues pruned to eliminate duplicates Z: 9 7.001 1.520 0.550 0.687 0.875 0.625 CA 1.012 7 residues pruned to eliminate duplicates Z: 10 6.509 1.815 0.302 0.430 0.778 0.667 CA 1.269 10 residues pruned to eliminate duplicates Z: 6 2.918 2.087 -0.293 0.319 0.800 0.400 CA 1.351 6 residues pruned to eliminate duplicates Z: 36 25.454 1.874 0.736 0.462 0.971 0.714 CB 1.415 36 residues pruned to eliminate duplicates Z: 16 10.335 1.932 0.411 0.427 0.933 0.667 CB 1.131 16 residues pruned to eliminate duplicates Z: 10 10.845 1.742 0.802 0.523 0.889 0.889 CB 1.266 12 residues pruned to eliminate duplicates Z: 11 9.156 1.726 0.636 0.627 1.000 0.800 CB 0.910 11 residues pruned to eliminate duplicates Z: 6 3.641 1.553 0.202 0.617 0.800 0.800 CB 0.976 6 residues pruned to eliminate duplicates Z: 8 9.123 1.861 0.400 0.591 1.000 0.857 C 1.213 8 residues pruned to eliminate duplicates Z: 7 4.241 1.745 0.262 0.340 0.833 0.500 CA 1.123 7 residues pruned to eliminate duplicates Z: 17 12.337 1.971 0.696 0.470 0.938 0.750 CB 1.015 17 residues pruned to eliminate duplicates Z: 14 5.861 1.732 0.462 0.353 0.769 0.462 CB 0.979 14 residues pruned to eliminate duplicates Z: 23 13.595 1.952 0.475 0.355 0.864 0.455 CB 1.363 18 residues pruned to eliminate duplicates Z: 12 10.647 1.857 0.462 0.633 1.000 0.909 CB 1.043 12 residues pruned to eliminate duplicates Z: 21 10.620 1.839 0.512 0.400 0.800 0.550 CB 1.187 15 residues pruned to eliminate duplicates Z: 10 13.756 1.928 0.724 0.742 1.000 1.000 CA 1.111 10 residues pruned to eliminate duplicates Z: 6 5.199 1.688 1.014 0.477 0.800 0.400 CB 0.875 6 residues pruned to eliminate duplicates Z: 18 11.390 1.840 0.437 0.443 0.882 0.412 CA 1.256 18 residues pruned to eliminate duplicates Z: 17 10.911 1.819 0.672 0.436 0.875 0.812 CB 1.095 17 residues pruned to eliminate duplicates Z: 11 4.712 1.747 0.188 0.345 0.800 0.800 CB 1.063 11 residues pruned to eliminate duplicates Z: 14 6.912 1.616 0.397 0.301 0.846 0.385 CB 1.252 14 residues pruned to eliminate duplicates Z: 6 3.231 1.396 0.416 0.397 1.000 0.600 CB 0.814 6 residues pruned to eliminate duplicates Z: 10 10.961 1.799 0.817 0.584 0.889 0.556 CB 1.160 10 residues pruned to eliminate duplicates Z: 11 3.140 1.392 0.124 0.460 0.800 0.700 CB 0.826 Z: 12 3.675 1.434 0.300 0.478 0.909 0.636 CB 0.668 7 1.352 1.406 -0.301 0.250 0.833 0.500 CA 0.899 ? Z: 8 5.691 1.627 0.388 0.468 1.000 0.429 CB 0.984 8 residues pruned to eliminate duplicates Z: 26 15.653 1.903 0.740 0.425 0.840 0.680 CB 1.218 26 residues pruned to eliminate duplicates Z: 32 15.335 1.854 0.486 0.434 0.871 0.581 CB 1.229 32 residues pruned to eliminate duplicates Z: 30 12.417 1.895 0.474 0.392 0.897 0.586 CB 1.032 30 residues pruned to eliminate duplicates Z: 13 12.716 1.698 0.804 0.653 0.833 0.750 CB 1.247 13 residues pruned to eliminate duplicates 7 1.832 1.754 0.431 0.234 0.333 0.167 CA 1.218 ? Z: 7 6.164 1.764 0.121 0.579 1.000 0.500 CB 1.180 7 residues pruned to eliminate duplicates 8 1.756 1.773 0.235 0.300 0.714 0.286 CB 0.530 ? Z: 10 12.359 1.908 0.928 0.408 0.889 0.444 CB 1.388 10 residues pruned to eliminate duplicates Z: 14 7.114 1.898 0.490 0.464 1.000 0.615 CB 0.724 11 residues pruned to eliminate duplicates Z: 22 10.481 1.891 0.347 0.320 0.857 0.476 CB 1.277 22 residues pruned to eliminate duplicates Z: 16 7.267 1.824 0.163 0.438 0.933 0.600 CB 1.010 16 residues pruned to eliminate duplicates Z: 28 16.302 1.905 0.639 0.442 0.815 0.593 CB 1.309 28 residues pruned to eliminate duplicates Z: 12 10.816 1.559 0.909 0.605 0.909 0.545 CA 1.091 12 residues pruned to eliminate duplicates Z: 7 2.700 1.774 -0.146 0.533 0.833 0.500 CB 0.844 7 residues pruned to eliminate duplicates Z: 6 4.606 1.504 0.161 0.661 1.000 1.000 CB 1.016 Z: 6 3.663 1.519 0.153 0.473 0.800 0.600 CB 1.201 Z: 8 9.444 1.702 1.096 0.573 0.857 0.571 CB 1.088 7 residues pruned to eliminate duplicates Z: 7 9.254 1.775 0.410 0.746 1.000 0.833 CB 1.211 7 residues pruned to eliminate duplicates Z: 10 3.903 1.529 0.603 0.234 0.667 0.333 CA 1.085 10 residues pruned to eliminate duplicates Z: 21 14.887 1.716 1.049 0.490 0.950 0.700 CB 1.007 21 residues pruned to eliminate duplicates Z: 17 11.403 1.751 0.749 0.542 0.875 0.625 CB 1.021 17 residues pruned to eliminate duplicates Z: 12 14.538 1.965 1.022 0.500 0.818 0.636 CB 1.348 12 residues pruned to eliminate duplicates Z: 18 17.468 2.064 0.503 0.553 0.941 0.706 CB 1.378 18 residues pruned to eliminate duplicates Z: 9 14.966 1.846 0.891 0.603 1.000 0.750 CB 1.373 9 residues pruned to eliminate duplicates Z: 9 10.408 1.777 0.682 0.601 0.750 0.750 CA 1.491 9 residues pruned to eliminate duplicates Z: 10 6.032 1.638 0.251 0.439 0.889 0.667 CB 1.176 10 residues pruned to eliminate duplicates Z: 7 8.566 1.809 0.546 0.569 1.000 0.667 CB 1.170 7 residues pruned to eliminate duplicates Z: 12 3.789 1.396 0.486 0.326 0.818 0.545 CB 0.815 12 residues pruned to eliminate duplicates Z: 10 6.752 1.908 0.563 0.351 0.778 0.778 CB 1.141 9 residues pruned to eliminate duplicates Z: 9 10.802 1.972 0.594 0.507 0.875 0.500 CB 1.378 9 residues pruned to eliminate duplicates Z: 13 5.044 1.713 0.375 0.255 0.750 0.417 CB 1.091 13 residues pruned to eliminate duplicates Z: 17 6.673 1.860 0.285 0.310 0.875 0.500 CB 0.984 17 residues pruned to eliminate duplicates Z: 8 4.771 1.664 0.326 0.530 0.714 0.714 CB 1.110 8 residues pruned to eliminate duplicates Z: 7 8.414 1.778 0.650 0.688 0.833 0.833 CB 1.183 7 residues pruned to eliminate duplicates Z: 17 6.877 1.806 0.478 0.282 0.875 0.375 CB 0.942 17 residues pruned to eliminate duplicates Z: 7 6.731 1.601 0.615 0.636 0.833 0.667 C 1.124 7 residues pruned to eliminate duplicates Z: 9 11.292 1.847 0.691 0.551 1.000 0.750 CB 1.216 7 residues pruned to eliminate duplicates Z: 37 13.441 1.844 0.373 0.430 0.889 0.556 CB 1.070 37 residues pruned to eliminate duplicates Z: 14 9.300 1.880 0.480 0.403 0.769 0.538 CB 1.335 14 residues pruned to eliminate duplicates Z: 8 2.985 1.388 0.188 0.227 0.857 0.714 CB 1.098 Z: 6 2.509 1.359 0.476 0.456 0.800 0.400 CB 0.731 6 1.378 1.504 0.239 0.518 0.800 0.400 CB 0.406 ? Z: 7 2.375 1.388 0.032 0.259 0.833 0.333 N 1.070 Z: 14 6.387 1.773 0.443 0.285 0.846 0.308 CB 1.042 14 residues pruned to eliminate duplicates Z: 7 5.437 1.469 0.475 0.570 1.000 0.667 CB 0.957 7 residues pruned to eliminate duplicates Z: 9 3.906 1.255 0.384 0.541 0.875 0.625 CB 0.873 Z: 8 2.421 1.212 0.719 0.192 0.714 0.571 CB 0.889 Z: 6 2.353 1.300 0.664 0.412 0.600 0.400 CB 0.889 6 residues pruned to eliminate duplicates Z: 13 9.562 1.704 0.743 0.515 0.833 0.750 CB 1.099 13 residues pruned to eliminate duplicates Z: 11 10.647 1.860 0.613 0.373 0.800 0.600 CA 1.606 11 residues pruned to eliminate duplicates 6 0.898 1.472 0.139 0.386 0.800 0.600 CB 0.338 ? Z: 19 11.916 1.904 0.559 0.455 1.000 0.778 CB 0.991 24 residues pruned to eliminate duplicates Z: 11 5.057 1.658 0.241 0.395 0.800 0.500 CB 1.085 11 residues pruned to eliminate duplicates Z: 8 2.506 1.449 0.173 0.292 0.714 0.286 CB 0.986 8 residues pruned to eliminate duplicates Z: 13 9.887 1.858 0.615 0.500 0.750 0.583 CB 1.267 13 residues pruned to eliminate duplicates 6 1.726 1.553 0.115 0.300 0.800 0.400 CB 0.696 ? Z: 17 12.116 1.731 0.660 0.445 0.938 0.562 CB 1.190 22 residues pruned to eliminate duplicates Z: 17 12.115 1.999 0.609 0.282 0.875 0.312 CB 1.376 17 residues pruned to eliminate duplicates 6 0.862 1.257 0.483 0.665 0.800 0.600 CA 0.222 ? Z: 12 8.073 1.595 0.436 0.648 1.000 0.636 CB 0.926 10 residues pruned to eliminate duplicates Z: 8 3.690 1.511 0.492 0.271 0.714 0.286 CA 1.124 Z: 7 3.043 1.357 0.657 0.380 0.667 0.667 C 0.941 Z: 9 9.246 1.852 0.537 0.516 1.000 0.875 CA 1.130 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 4.144 1.368 0.607 0.270 1.000 0.333 CB 0.999 7 residues pruned to eliminate duplicates Z: 16 6.725 1.725 0.397 0.425 0.733 0.667 CB 1.062 16 residues pruned to eliminate duplicates Z: 11 11.164 1.878 0.698 0.505 1.000 0.700 CB 1.101 13 residues pruned to eliminate duplicates Z: 8 3.970 1.494 0.485 0.462 0.857 0.571 CA 0.820 8 residues pruned to eliminate duplicates Z: 10 12.977 1.872 0.960 0.573 0.889 0.778 CA 1.236 10 residues pruned to eliminate duplicates Z: 26 13.898 1.956 0.819 0.395 0.760 0.680 CB 1.149 26 residues pruned to eliminate duplicates Z: 6 3.743 1.723 0.662 0.404 0.800 0.600 CA 0.808 Z: 6 5.855 1.926 0.457 0.466 0.800 0.600 CB 1.207 5 residues pruned to eliminate duplicates 6 1.754 1.734 0.139 0.189 0.400 0.200 N 1.440 ? Z: 7 4.265 1.653 0.362 0.418 0.833 0.667 CA 1.011 7 residues pruned to eliminate duplicates Z: 19 12.907 2.098 0.287 0.436 0.833 0.611 CB 1.444 19 residues pruned to eliminate duplicates Z: 19 17.781 2.101 0.498 0.516 0.944 0.722 CB 1.389 19 residues pruned to eliminate duplicates Z: 21 13.898 1.938 0.502 0.442 0.900 0.750 CB 1.258 21 residues pruned to eliminate duplicates Z: 18 16.165 2.072 0.428 0.507 1.000 0.706 CB 1.316 18 residues pruned to eliminate duplicates Z: 19 17.527 2.094 0.467 0.497 0.944 0.556 CB 1.428 19 residues pruned to eliminate duplicates Z: 20 12.323 2.000 0.308 0.466 0.895 0.737 CB 1.251 20 residues pruned to eliminate duplicates Z: 19 17.099 1.996 0.554 0.502 0.944 0.611 CB 1.373 19 residues pruned to eliminate duplicates Z: 16 13.697 2.078 0.418 0.481 0.867 0.600 CB 1.411 16 residues pruned to eliminate duplicates Z: 17 12.667 2.039 0.240 0.516 0.875 0.750 CB 1.409 17 residues pruned to eliminate duplicates Z: 18 11.881 1.954 0.517 0.470 0.824 0.765 CB 1.218 18 residues pruned to eliminate duplicates Z: 18 16.481 2.000 0.550 0.526 0.824 0.647 CB 1.526 31 residues pruned to eliminate duplicates Z: 6 2.254 1.355 0.132 0.422 0.800 0.400 CA 0.891 6 residues pruned to eliminate duplicates Z: 9 14.782 1.987 0.855 0.756 1.000 1.000 CB 1.129 11 residues pruned to eliminate duplicates Z: 6 4.316 1.775 0.771 0.268 1.000 0.800 CA 0.800 6 residues pruned to eliminate duplicates Z: 21 11.073 1.958 0.499 0.248 0.800 0.400 CB 1.409 21 residues pruned to eliminate duplicates Z: 17 10.520 2.019 0.394 0.298 0.812 0.375 CA 1.440 17 residues pruned to eliminate duplicates Z: 17 11.573 2.092 0.600 0.246 0.812 0.375 CB 1.426 17 residues pruned to eliminate duplicates Z: 17 11.161 2.067 0.435 0.253 0.875 0.375 CB 1.428 17 residues pruned to eliminate duplicates Z: 16 11.277 2.038 0.505 0.317 0.867 0.533 CB 1.341 16 residues pruned to eliminate duplicates Z: 19 13.545 1.998 0.744 0.306 0.833 0.611 CA 1.363 19 residues pruned to eliminate duplicates Z: 10 4.011 1.553 0.207 0.175 0.889 0.444 CB 1.188 Z: 19 13.656 1.865 0.752 0.406 0.833 0.500 CA 1.305 29 residues pruned to eliminate duplicates Z: 10 4.420 1.544 0.749 0.343 0.556 0.333 CB 1.165 10 residues pruned to eliminate duplicates Z: 8 4.523 1.615 0.482 0.305 0.714 0.571 CB 1.243 8 residues pruned to eliminate duplicates Z: 10 6.567 1.669 0.603 0.353 0.778 0.667 CB 1.232 10 residues pruned to eliminate duplicates Z: 19 10.874 1.789 0.530 0.497 0.778 0.611 CB 1.207 19 residues pruned to eliminate duplicates Z: 11 8.951 1.621 0.659 0.440 0.900 0.700 CB 1.244 11 residues pruned to eliminate duplicates Z: 18 10.779 1.824 0.367 0.471 0.824 0.706 CB 1.312 18 residues pruned to eliminate duplicates Z: 9 13.739 1.835 0.636 0.620 1.000 0.875 CB 1.445 9 residues pruned to eliminate duplicates Z: 6 3.995 1.435 0.680 0.298 0.800 0.600 CA 1.160 6 residues pruned to eliminate duplicates Z: 18 14.449 1.786 0.762 0.536 0.824 0.765 CB 1.305 18 residues pruned to eliminate duplicates Z: 19 13.400 1.792 0.711 0.510 0.833 0.722 CB 1.224 19 residues pruned to eliminate duplicates Z: 11 5.263 1.730 0.335 0.466 0.900 0.700 CB 0.829 11 residues pruned to eliminate duplicates Z: 25 14.198 1.802 0.504 0.481 0.917 0.625 CB 1.188 25 residues pruned to eliminate duplicates Z: 20 11.219 1.768 0.409 0.414 0.895 0.526 CB 1.263 20 residues pruned to eliminate duplicates Z: 9 3.445 1.723 0.224 0.298 0.625 0.375 CB 1.158 9 residues pruned to eliminate duplicates Z: 11 5.435 1.624 0.459 0.371 0.900 0.400 CB 0.926 11 residues pruned to eliminate duplicates Z: 17 11.153 1.784 0.485 0.456 0.875 0.625 CB 1.258 17 residues pruned to eliminate duplicates Z: 26 13.822 1.781 0.470 0.500 0.840 0.680 CB 1.257 26 residues pruned to eliminate duplicates Z: 41 16.920 1.853 0.519 0.403 0.875 0.650 CB 1.203 41 residues pruned to eliminate duplicates Z: 9 5.899 1.776 0.211 0.419 1.000 0.750 C 1.054 9 residues pruned to eliminate duplicates Z: 46 18.484 1.899 0.481 0.423 0.867 0.711 CB 1.225 55 residues pruned to eliminate duplicates Z: 6 2.132 1.133 0.732 0.329 1.000 0.600 CB 0.586 6 residues pruned to eliminate duplicates Z: 11 5.561 1.715 0.227 0.390 0.900 0.600 CB 1.042 11 residues pruned to eliminate duplicates Z: 28 13.121 1.933 0.397 0.398 0.926 0.519 CB 1.124 28 residues pruned to eliminate duplicates Z: 20 10.305 1.766 0.195 0.504 0.947 0.526 CB 1.178 20 residues pruned to eliminate duplicates Z: 27 14.059 1.829 0.551 0.499 0.846 0.615 CB 1.150 27 residues pruned to eliminate duplicates Z: 18 6.627 1.930 0.147 0.225 0.882 0.529 CB 1.135 18 residues pruned to eliminate duplicates Z: 26 14.334 1.896 0.630 0.371 0.920 0.600 CB 1.157 26 residues pruned to eliminate duplicates Z: 30 13.845 1.858 0.477 0.403 0.897 0.517 CB 1.157 30 residues pruned to eliminate duplicates Z: 15 8.069 2.003 0.483 0.357 0.786 0.500 CB 1.078 15 residues pruned to eliminate duplicates Z: 17 7.873 1.903 0.347 0.303 0.875 0.438 CB 1.093 17 residues pruned to eliminate duplicates Z: 14 7.933 2.027 0.509 0.273 0.846 0.615 CB 1.100 14 residues pruned to eliminate duplicates Z: 13 8.084 2.016 0.554 0.288 0.833 0.417 CB 1.135 13 residues pruned to eliminate duplicates Z: 20 10.638 2.044 0.267 0.369 0.947 0.579 CB 1.144 20 residues pruned to eliminate duplicates Z: 28 13.756 1.937 0.425 0.464 0.852 0.630 CB 1.168 28 residues pruned to eliminate duplicates Z: 24 10.730 1.890 0.545 0.395 0.826 0.522 CB 1.036 24 residues pruned to eliminate duplicates Z: 20 15.257 2.043 0.639 0.484 0.947 0.684 CB 1.121 20 residues pruned to eliminate duplicates Z: 6 4.977 1.613 0.569 0.413 0.800 0.600 CA 1.203 6 residues pruned to eliminate duplicates Z: 21 14.814 1.961 0.578 0.509 0.900 0.800 CB 1.179 21 residues pruned to eliminate duplicates Z: 6 2.942 1.571 0.702 0.311 0.600 0.600 C 1.012 6 residues pruned to eliminate duplicates Z: 18 13.234 1.865 0.555 0.454 0.941 0.588 CB 1.232 19 residues pruned to eliminate duplicates Z: 7 2.015 1.505 0.296 0.287 1.000 0.500 CB 0.536 7 residues pruned to eliminate duplicates Z: 36 20.208 1.821 0.758 0.452 0.943 0.629 CB 1.188 31 residues pruned to eliminate duplicates Z: 6 3.810 1.642 0.374 0.411 1.000 1.000 CA 0.829 6 residues pruned to eliminate duplicates Z: 23 22.451 1.973 0.810 0.572 0.909 0.682 CA 1.376 23 residues pruned to eliminate duplicates Z: 21 13.038 1.896 0.474 0.345 0.950 0.450 CA 1.299 21 residues pruned to eliminate duplicates Z: 18 13.527 1.978 0.565 0.428 0.882 0.471 CB 1.295 18 residues pruned to eliminate duplicates Z: 27 20.293 1.956 0.616 0.502 0.962 0.538 CB 1.306 34 residues pruned to eliminate duplicates Z: 6 4.434 1.479 0.661 0.323 0.800 0.600 C 1.227 Z: 6 4.368 1.677 0.555 0.267 0.800 0.400 CB 1.221 5 residues pruned to eliminate duplicates Z: 6 4.930 1.654 0.579 0.397 1.000 0.800 CA 0.941 6 residues pruned to eliminate duplicates Z: 20 10.675 1.967 0.620 0.320 0.842 0.474 CB 1.114 20 residues pruned to eliminate duplicates Z: 19 16.506 2.039 1.041 0.538 0.889 0.611 CB 1.013 19 residues pruned to eliminate duplicates Z: 30 15.926 1.966 0.710 0.309 0.828 0.517 CB 1.314 28 residues pruned to eliminate duplicates Z: 6 2.461 1.418 0.142 0.492 0.800 0.600 CA 0.856 6 residues pruned to eliminate duplicates Z: 15 12.594 2.021 0.762 0.481 0.929 0.786 CB 1.038 15 residues pruned to eliminate duplicates Z: 19 11.444 1.988 0.443 0.477 0.889 0.611 CB 1.083 19 residues pruned to eliminate duplicates Z: 19 14.770 2.055 0.697 0.468 0.944 0.722 CB 1.092 19 residues pruned to eliminate duplicates Z: 21 15.554 2.020 0.892 0.456 0.900 0.750 CB 1.058 21 residues pruned to eliminate duplicates Z: 19 15.050 2.048 0.925 0.488 0.944 0.667 CB 0.965 19 residues pruned to eliminate duplicates Z: 20 13.545 1.954 0.742 0.460 0.947 0.632 CB 1.004 20 residues pruned to eliminate duplicates Z: 26 19.587 2.065 0.853 0.450 0.760 0.560 CB 1.418 29 residues pruned to eliminate duplicates Z: 6 5.597 1.707 1.372 0.274 0.600 0.600 CB 1.331 6 residues pruned to eliminate duplicates Z: 14 12.437 1.775 0.820 0.370 0.923 0.615 CB 1.329 14 residues pruned to eliminate duplicates Z: 11 10.902 1.828 0.932 0.414 0.900 0.600 CA 1.187 11 residues pruned to eliminate duplicates Z: 11 7.620 1.843 0.595 0.295 0.800 0.600 CB 1.290 11 residues pruned to eliminate duplicates Z: 9 14.783 2.118 0.821 0.399 1.000 0.875 CA 1.508 9 residues pruned to eliminate duplicates Z: 13 12.150 1.917 0.749 0.428 0.917 0.750 CB 1.231 13 residues pruned to eliminate duplicates Z: 25 9.121 1.756 0.592 0.225 0.750 0.458 CB 1.226 25 residues pruned to eliminate duplicates Z: 10 2.785 1.444 0.249 0.222 0.667 0.444 CB 1.069 10 residues pruned to eliminate duplicates Z: 7 3.306 1.514 0.481 0.451 0.833 0.333 CA 0.759 7 residues pruned to eliminate duplicates Z: 37 24.307 2.007 0.986 0.416 0.889 0.611 CB 1.248 41 residues pruned to eliminate duplicates Z: 6 3.401 1.463 0.679 0.328 1.000 0.800 CA 0.747 6 residues pruned to eliminate duplicates Z: 7 10.719 2.038 0.987 0.528 0.833 0.667 CA 1.261 7 residues pruned to eliminate duplicates Z: 14 11.732 2.001 0.687 0.511 0.846 0.615 CB 1.127 14 residues pruned to eliminate duplicates Z: 15 11.388 1.864 0.738 0.461 0.857 0.500 CB 1.141 15 residues pruned to eliminate duplicates Z: 14 16.483 1.985 0.987 0.532 0.846 0.692 CB 1.328 14 residues pruned to eliminate duplicates Z: 6 4.177 1.657 0.348 0.467 1.000 0.400 CA 0.865 6 residues pruned to eliminate duplicates Z: 14 10.122 1.867 0.443 0.444 0.769 0.462 CB 1.436 14 residues pruned to eliminate duplicates Z: 12 8.074 1.894 0.628 0.295 0.727 0.364 CA 1.366 12 residues pruned to eliminate duplicates Z: 12 10.859 1.944 0.606 0.426 0.727 0.636 CA 1.557 12 residues pruned to eliminate duplicates Z: 7 3.624 1.362 0.988 0.318 0.833 0.333 CA 0.802 7 residues pruned to eliminate duplicates Z: 13 10.762 1.969 0.315 0.427 0.833 0.583 CA 1.553 13 residues pruned to eliminate duplicates Z: 10 5.847 1.610 0.504 0.521 1.000 0.444 CB 0.788 10 residues pruned to eliminate duplicates Z: 9 7.012 1.964 0.266 0.305 1.000 0.625 CA 1.239 9 residues pruned to eliminate duplicates Z: 11 8.839 1.976 0.409 0.352 0.800 0.600 CA 1.472 11 residues pruned to eliminate duplicates Z: 10 11.263 2.061 0.529 0.339 0.889 0.444 CB 1.598 10 residues pruned to eliminate duplicates Z: 10 9.824 2.057 0.411 0.373 0.778 0.667 C 1.661 10 residues pruned to eliminate duplicates Z: 19 11.813 1.877 0.373 0.334 0.889 0.500 CB 1.458 19 residues pruned to eliminate duplicates Z: 20 14.832 1.871 0.412 0.440 0.895 0.474 C 1.531 20 residues pruned to eliminate duplicates Z: 16 16.660 2.015 0.460 0.479 0.933 0.533 CA 1.601 16 residues pruned to eliminate duplicates Z: 17 14.359 1.946 0.529 0.441 0.875 0.562 CA 1.466 17 residues pruned to eliminate duplicates Z: 19 13.533 1.907 0.443 0.367 0.944 0.556 CA 1.416 19 residues pruned to eliminate duplicates Z: 17 14.199 1.988 0.469 0.383 0.875 0.562 CA 1.572 17 residues pruned to eliminate duplicates Z: 17 6.832 1.654 0.257 0.273 0.812 0.562 CA 1.308 17 residues pruned to eliminate duplicates Z: 28 13.439 1.861 0.485 0.311 0.889 0.593 CB 1.298 28 residues pruned to eliminate duplicates Z: 26 17.311 1.805 0.598 0.464 0.960 0.600 CB 1.297 26 residues pruned to eliminate duplicates Z: 27 13.124 1.851 0.558 0.338 0.808 0.500 CB 1.318 27 residues pruned to eliminate duplicates Z: 7 4.583 1.767 0.583 0.532 0.833 0.667 CB 0.777 7 residues pruned to eliminate duplicates Z: 9 7.356 1.875 0.619 0.451 0.875 0.500 CB 1.029 9 residues pruned to eliminate duplicates Z: 22 15.017 1.951 0.441 0.442 0.857 0.571 CB 1.444 22 residues pruned to eliminate duplicates Z: 14 5.990 1.598 0.577 0.312 0.846 0.462 CB 0.960 14 residues pruned to eliminate duplicates Z: 30 17.732 1.872 0.553 0.423 0.862 0.655 CB 1.425 30 residues pruned to eliminate duplicates Z: 26 14.921 1.934 0.486 0.498 0.880 0.520 CB 1.182 26 residues pruned to eliminate duplicates Z: 17 9.466 1.840 0.336 0.338 0.938 0.562 CB 1.225 17 residues pruned to eliminate duplicates Z: 16 9.599 1.901 0.335 0.423 0.933 0.533 CB 1.134 16 residues pruned to eliminate duplicates Z: 13 12.557 2.043 0.746 0.425 1.000 0.583 CB 1.099 12 residues pruned to eliminate duplicates Z: 6 5.814 1.686 0.409 0.358 1.000 0.600 CA 1.275 6 residues pruned to eliminate duplicates Z: 17 9.275 1.851 0.506 0.369 0.875 0.500 CB 1.095 17 residues pruned to eliminate duplicates Z: 14 9.845 1.978 0.386 0.360 0.923 0.538 CB 1.254 14 residues pruned to eliminate duplicates Z: 11 7.329 1.984 0.514 0.360 0.900 0.500 CB 0.997 11 residues pruned to eliminate duplicates Z: 12 9.232 1.980 0.744 0.376 0.909 0.545 CB 1.012 12 residues pruned to eliminate duplicates Z: 14 9.858 1.967 0.531 0.394 0.923 0.538 CB 1.101 14 residues pruned to eliminate duplicates Z: 14 11.956 1.958 0.596 0.412 1.000 0.538 CB 1.164 14 residues pruned to eliminate duplicates Z: 6 2.448 1.425 0.188 0.661 0.800 0.600 CB 0.696 6 residues pruned to eliminate duplicates Z: 17 14.732 1.959 0.738 0.529 0.875 0.625 CB 1.201 17 residues pruned to eliminate duplicates Z: 17 12.708 1.906 0.803 0.541 0.812 0.375 CB 1.093 24 residues pruned to eliminate duplicates Z: 25 14.307 2.023 0.572 0.425 0.917 0.625 CB 1.083 25 residues pruned to eliminate duplicates Z: 12 18.257 2.044 0.779 0.693 0.909 0.727 CA 1.395 12 residues pruned to eliminate duplicates Z: 22 12.281 1.928 0.463 0.382 0.905 0.333 CB 1.191 22 residues pruned to eliminate duplicates Z: 24 18.245 2.046 0.675 0.485 0.957 0.609 CB 1.178 28 residues pruned to eliminate duplicates Z: 6 5.904 1.610 0.714 0.410 1.000 0.800 CA 1.051 6 residues pruned to eliminate duplicates Z: 28 13.863 1.842 0.443 0.536 0.963 0.519 CB 1.006 28 residues pruned to eliminate duplicates Z: 19 15.809 1.743 0.790 0.583 0.944 0.556 CB 1.168 12 residues pruned to eliminate duplicates Z: 6 5.440 1.409 0.558 0.397 1.000 0.200 CB 1.237 5 residues pruned to eliminate duplicates Z: 6 5.288 1.424 0.770 0.280 1.000 0.400 CA 1.203 6 residues pruned to eliminate duplicates Z: 10 9.625 1.768 0.491 0.442 1.000 0.667 CB 1.292 10 residues pruned to eliminate duplicates Z: 19 13.447 1.778 0.631 0.478 0.889 0.722 CA 1.256 19 residues pruned to eliminate duplicates Z: 11 10.027 1.615 1.097 0.507 0.900 0.600 CB 1.033 10 residues pruned to eliminate duplicates Z: 6 5.871 1.464 0.833 0.612 0.800 0.200 CB 1.100 6 residues pruned to eliminate duplicates Z: 19 8.690 1.830 0.737 0.319 0.722 0.500 CB 1.089 19 residues pruned to eliminate duplicates Z: 24 19.634 1.858 0.819 0.558 0.957 0.609 CB 1.197 24 residues pruned to eliminate duplicates Z: 12 16.037 1.894 0.790 0.652 0.909 0.727 CA 1.362 12 residues pruned to eliminate duplicates Z: 16 16.396 1.869 0.835 0.589 0.933 0.667 CB 1.214 16 residues pruned to eliminate duplicates Z: 24 15.537 1.832 0.823 0.560 0.913 0.565 CB 1.002 24 residues pruned to eliminate duplicates Z: 12 11.535 1.941 0.565 0.569 1.000 0.727 CB 1.071 12 residues pruned to eliminate duplicates Z: 10 13.945 2.026 0.412 0.698 1.000 0.778 CB 1.356 10 residues pruned to eliminate duplicates 298 residues left after pruning, divided into chains as follows: A: 54 B: 63 C: 24 D: 43 E: 48 F: 32 G: 12 H: 22 CC for partial structure against native data = 34.73 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.299, Connect. = 0.647 for dens.mod. cycle 1 = 0.300, Contrast = 0.349, Connect. = 0.672 for dens.mod. cycle 2 = 0.300, Contrast = 0.425, Connect. = 0.717 for dens.mod. cycle 3 = 0.300, Contrast = 0.431, Connect. = 0.719 for dens.mod. cycle 4 = 0.300, Contrast = 0.439, Connect. = 0.722 for dens.mod. cycle 5 = 0.300, Contrast = 0.443, Connect. = 0.724 for dens.mod. cycle 6 = 0.300, Contrast = 0.447, Connect. = 0.726 for dens.mod. cycle 7 = 0.300, Contrast = 0.450, Connect. = 0.727 for dens.mod. cycle 8 = 0.300, Contrast = 0.453, Connect. = 0.728 for dens.mod. cycle 9 = 0.300, Contrast = 0.454, Connect. = 0.729 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 373 unique residues taking solvent into account 499 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 35 17.953 1.975 0.455 0.476 0.912 0.676 CB 1.205 B: 23 14.428 1.879 0.682 0.432 0.864 0.727 CB 1.209 C: 21 16.960 1.964 0.662 0.459 0.850 0.650 CB 1.425 21 residues pruned to eliminate duplicates D: 10 10.127 1.829 0.402 0.708 0.889 0.778 CA 1.227 10 residues pruned to eliminate duplicates E: 12 6.314 1.956 0.598 0.203 0.636 0.455 CA 1.361 F: 10 15.209 1.834 1.173 0.534 1.000 0.556 CB 1.230 G: 11 15.104 1.894 0.907 0.640 0.900 0.800 CB 1.289 H: 15 12.355 2.050 0.744 0.302 0.857 0.500 CA 1.344 I: 20 17.044 2.038 0.547 0.477 0.895 0.632 CB 1.418 17 residues pruned to eliminate duplicates J: 9 8.833 1.854 0.271 0.848 1.000 0.750 CB 0.983 9 residues pruned to eliminate duplicates K: 9 7.702 1.915 0.351 0.507 1.000 0.500 CB 1.045 L: 6 3.558 1.766 -0.257 0.750 0.800 0.800 CA 1.213 6 residues pruned to eliminate duplicates M: 18 13.744 1.993 0.697 0.369 0.882 0.588 CB 1.286 15 residues pruned to eliminate duplicates N: 12 8.008 1.760 0.818 0.516 0.818 0.636 CA 0.908 O: 17 14.680 2.068 0.709 0.346 0.938 0.562 CA 1.310 17 residues pruned to eliminate duplicates P: 12 12.324 1.994 0.384 0.550 1.000 0.636 CB 1.282 Q: 19 18.739 2.033 0.967 0.582 0.944 0.667 CB 1.081 10 residues pruned to eliminate duplicates R: 10 9.595 1.750 0.713 0.577 0.889 0.778 CB 1.114 10 residues pruned to eliminate duplicates S: 17 7.404 1.779 0.431 0.470 0.938 0.750 CB 0.799 17 residues pruned to eliminate duplicates T: 21 18.805 2.072 0.587 0.491 0.900 0.750 CB 1.434 21 residues pruned to eliminate duplicates U: 24 17.496 1.870 0.818 0.380 0.826 0.565 CB 1.476 V: 20 10.468 1.888 0.646 0.315 0.842 0.474 CB 1.125 18 residues pruned to eliminate duplicates W: 18 18.623 2.075 0.926 0.565 0.882 0.529 CB 1.203 13 residues pruned to eliminate duplicates X: 7 7.403 1.654 0.510 0.596 1.000 0.667 N 1.105 Y: 21 14.450 2.053 0.561 0.348 0.900 0.600 CB 1.321 20 residues pruned to eliminate duplicates Z: 18 9.738 1.897 0.620 0.493 0.824 0.647 CB 0.940 18 residues pruned to eliminate duplicates Z: 21 19.583 2.086 0.897 0.499 0.950 0.650 CB 1.166 26 residues pruned to eliminate duplicates Z: 27 17.189 1.879 0.710 0.523 0.923 0.692 CB 1.111 27 residues pruned to eliminate duplicates Z: 20 13.835 1.813 0.724 0.534 0.842 0.632 CB 1.166 11 residues pruned to eliminate duplicates Z: 21 11.809 1.925 0.688 0.359 0.850 0.550 CB 1.112 21 residues pruned to eliminate duplicates Z: 8 4.773 1.812 0.159 0.336 0.857 0.714 CB 1.199 8 residues pruned to eliminate duplicates Z: 13 9.998 1.844 0.611 0.536 0.833 0.750 CB 1.126 Z: 13 12.729 1.897 0.571 0.506 0.833 0.500 CB 1.471 15 residues pruned to eliminate duplicates Z: 25 16.260 1.827 0.442 0.454 0.958 0.583 CB 1.378 12 residues pruned to eliminate duplicates Z: 10 18.001 1.929 1.208 0.665 0.889 0.667 CB 1.360 11 residues pruned to eliminate duplicates Z: 15 10.312 1.732 0.385 0.401 0.929 0.429 CB 1.373 15 residues pruned to eliminate duplicates Z: 16 11.437 1.989 0.483 0.450 0.800 0.600 CB 1.317 16 residues pruned to eliminate duplicates Z: 15 12.781 1.960 0.645 0.532 0.929 0.429 CB 1.105 Z: 18 20.160 2.103 0.731 0.608 0.882 0.647 CB 1.375 18 residues pruned to eliminate duplicates Z: 20 9.334 1.929 0.180 0.306 0.895 0.526 CB 1.305 20 residues pruned to eliminate duplicates Z: 11 4.749 1.606 0.430 0.357 0.800 0.600 CB 0.953 Z: 21 15.174 1.964 0.675 0.498 0.950 0.650 CB 1.088 21 residues pruned to eliminate duplicates Z: 14 7.649 1.781 0.461 0.391 0.769 0.615 CB 1.190 Z: 26 13.358 1.768 0.631 0.392 0.880 0.520 CB 1.181 19 residues pruned to eliminate duplicates Z: 24 12.746 1.763 0.456 0.419 0.913 0.522 CA 1.233 24 residues pruned to eliminate duplicates Z: 13 8.513 1.802 0.730 0.450 0.833 0.583 CA 0.996 13 residues pruned to eliminate duplicates Z: 26 11.256 1.912 0.355 0.392 0.760 0.680 CB 1.282 15 residues pruned to eliminate duplicates Z: 19 18.080 2.055 0.829 0.476 0.944 0.611 CB 1.230 19 residues pruned to eliminate duplicates Z: 12 8.706 1.715 0.555 0.346 0.818 0.545 CB 1.423 Z: 11 11.639 2.004 0.542 0.489 0.800 0.600 CB 1.506 8 residues pruned to eliminate duplicates Z: 13 9.298 1.906 0.399 0.281 0.917 0.417 CA 1.406 13 residues pruned to eliminate duplicates Z: 9 10.257 1.820 1.056 0.637 1.000 0.750 CB 0.852 Z: 17 10.458 1.762 0.600 0.534 0.812 0.688 CB 1.103 5 residues pruned to eliminate duplicates Z: 23 24.016 2.027 0.801 0.576 0.955 0.591 CB 1.365 26 residues pruned to eliminate duplicates Z: 24 16.256 1.852 0.480 0.543 0.913 0.652 CA 1.298 24 residues pruned to eliminate duplicates Z: 20 14.567 1.987 0.459 0.419 0.947 0.632 CB 1.325 20 residues pruned to eliminate duplicates Z: 16 14.479 1.796 0.665 0.550 0.933 0.733 CB 1.275 13 residues pruned to eliminate duplicates Z: 13 8.968 1.824 1.185 0.553 0.667 0.583 CB 0.925 13 residues pruned to eliminate duplicates Z: 15 8.558 1.907 0.449 0.327 0.857 0.571 CB 1.169 15 residues pruned to eliminate duplicates Z: 10 6.187 1.712 0.518 0.462 0.778 0.778 CB 1.060 10 residues pruned to eliminate duplicates Z: 17 16.872 1.951 0.852 0.594 0.875 0.500 CB 1.220 17 residues pruned to eliminate duplicates Z: 25 12.696 1.947 0.529 0.399 0.875 0.625 CB 1.107 39 residues pruned to eliminate duplicates Z: 36 10.595 1.820 0.265 0.424 0.800 0.686 CB 1.052 38 residues pruned to eliminate duplicates Z: 14 8.627 1.884 0.240 0.421 0.769 0.462 CB 1.445 14 residues pruned to eliminate duplicates Z: 7 4.972 1.567 0.384 0.582 0.833 0.500 CB 1.038 Z: 24 14.970 1.860 0.570 0.436 0.826 0.565 CB 1.382 24 residues pruned to eliminate duplicates Z: 11 7.183 1.763 0.498 0.407 0.900 0.500 CB 1.053 11 residues pruned to eliminate duplicates Z: 11 5.367 1.512 0.875 0.403 0.800 0.300 N 0.829 Z: 10 14.461 1.935 0.703 0.669 1.000 0.889 CA 1.251 21 residues pruned to eliminate duplicates Z: 21 12.384 1.933 0.439 0.486 0.900 0.650 CB 1.122 21 residues pruned to eliminate duplicates Z: 22 8.998 1.814 0.662 0.237 0.714 0.381 CB 1.237 22 residues pruned to eliminate duplicates Z: 11 7.996 1.713 0.768 0.354 0.800 0.500 CB 1.222 11 residues pruned to eliminate duplicates Z: 24 15.857 2.011 0.411 0.468 0.783 0.652 CA 1.538 24 residues pruned to eliminate duplicates Z: 29 17.192 1.979 0.545 0.436 0.893 0.500 CB 1.271 24 residues pruned to eliminate duplicates Z: 18 10.842 1.915 0.580 0.248 0.765 0.647 CB 1.520 13 residues pruned to eliminate duplicates Z: 11 15.955 2.004 1.167 0.329 0.900 0.600 CA 1.556 11 residues pruned to eliminate duplicates Z: 8 10.429 1.813 0.667 0.685 0.857 0.714 CA 1.284 8 residues pruned to eliminate duplicates Z: 23 17.880 1.892 0.636 0.523 0.955 0.591 CA 1.262 28 residues pruned to eliminate duplicates Z: 7 4.470 1.781 0.121 0.797 1.000 0.833 CB 0.704 7 residues pruned to eliminate duplicates Z: 10 9.288 1.745 0.647 0.522 1.000 0.778 CA 1.054 9 residues pruned to eliminate duplicates Z: 18 10.004 1.931 0.600 0.465 0.824 0.647 CB 0.988 18 residues pruned to eliminate duplicates Z: 18 12.140 1.724 0.695 0.426 0.824 0.588 CA 1.322 10 residues pruned to eliminate duplicates Z: 15 10.490 1.921 0.602 0.417 0.786 0.500 CB 1.265 10 residues pruned to eliminate duplicates Z: 26 12.931 1.890 0.446 0.470 0.840 0.640 CB 1.161 26 residues pruned to eliminate duplicates Z: 8 13.519 1.990 0.822 0.709 0.857 0.857 CA 1.360 8 residues pruned to eliminate duplicates Z: 11 4.896 1.708 0.317 0.347 0.700 0.600 CB 1.161 11 residues pruned to eliminate duplicates Z: 9 12.345 1.954 0.840 0.466 0.875 0.625 CA 1.437 9 residues pruned to eliminate duplicates Z: 9 8.784 1.726 0.830 0.558 0.875 0.625 CA 1.063 9 residues pruned to eliminate duplicates Z: 20 17.360 2.093 0.527 0.513 0.947 0.632 CB 1.298 20 residues pruned to eliminate duplicates Z: 7 16.196 2.076 0.804 0.702 1.000 0.833 CB 1.469 7 residues pruned to eliminate duplicates Z: 15 10.839 1.866 0.596 0.420 0.857 0.571 CB 1.234 15 residues pruned to eliminate duplicates Z: 14 9.879 1.688 0.705 0.436 0.846 0.462 CB 1.203 14 residues pruned to eliminate duplicates Z: 14 7.858 1.817 0.445 0.368 0.769 0.538 CB 1.243 18 residues pruned to eliminate duplicates Z: 6 3.259 1.743 0.211 0.502 0.600 0.600 CB 1.148 6 residues pruned to eliminate duplicates Z: 11 8.275 1.755 0.435 0.451 0.900 0.700 CB 1.214 11 residues pruned to eliminate duplicates Z: 14 12.093 1.816 0.556 0.525 0.769 0.769 CB 1.506 14 residues pruned to eliminate duplicates Z: 8 8.452 1.644 0.452 0.626 1.000 0.714 CA 1.188 8 residues pruned to eliminate duplicates Z: 10 13.003 2.038 0.676 0.689 0.889 0.778 CB 1.201 10 residues pruned to eliminate duplicates Z: 7 5.925 1.632 0.596 0.625 0.833 0.833 CB 0.990 7 residues pruned to eliminate duplicates Z: 29 15.918 1.999 0.532 0.471 0.821 0.536 CB 1.231 29 residues pruned to eliminate duplicates Z: 18 13.477 1.784 0.575 0.553 0.882 0.765 CB 1.253 23 residues pruned to eliminate duplicates Z: 12 8.291 1.767 0.418 0.397 1.000 0.273 CB 1.112 12 residues pruned to eliminate duplicates Z: 16 8.863 1.966 0.308 0.372 0.933 0.600 CB 1.093 15 residues pruned to eliminate duplicates Z: 33 15.834 1.759 0.420 0.460 0.938 0.406 CB 1.244 32 residues pruned to eliminate duplicates Z: 13 3.602 1.414 0.297 0.294 0.750 0.417 CB 0.951 13 residues pruned to eliminate duplicates 7 1.457 1.480 0.417 0.248 0.333 0.333 CA 1.138 ? Z: 19 20.968 2.105 0.734 0.558 1.000 0.833 CB 1.280 19 residues pruned to eliminate duplicates Z: 18 12.212 1.984 0.397 0.515 0.941 0.471 CB 1.118 18 residues pruned to eliminate duplicates Z: 9 7.206 1.540 0.965 0.458 0.875 0.750 CA 1.004 9 residues pruned to eliminate duplicates Z: 13 9.908 1.921 0.555 0.551 0.833 0.750 CB 1.093 13 residues pruned to eliminate duplicates Z: 30 13.729 1.904 0.403 0.495 0.897 0.690 CB 1.070 30 residues pruned to eliminate duplicates Z: 11 8.672 1.844 0.525 0.528 0.900 0.700 CB 1.054 11 residues pruned to eliminate duplicates Z: 8 6.628 1.586 0.546 0.391 1.000 0.429 CA 1.147 8 residues pruned to eliminate duplicates Z: 19 20.026 1.993 0.815 0.559 0.944 0.722 CB 1.304 19 residues pruned to eliminate duplicates Z: 24 8.856 1.717 0.162 0.468 0.870 0.652 CB 1.100 24 residues pruned to eliminate duplicates Z: 15 6.798 1.985 0.210 0.310 0.857 0.500 CB 1.089 15 residues pruned to eliminate duplicates Z: 14 6.238 1.577 0.599 0.244 0.692 0.462 CB 1.333 14 residues pruned to eliminate duplicates Z: 33 16.798 1.898 0.721 0.386 0.875 0.500 CB 1.173 22 residues pruned to eliminate duplicates Z: 9 7.367 1.776 0.574 0.570 0.750 0.625 CB 1.161 7 residues pruned to eliminate duplicates Z: 6 2.221 1.590 0.852 0.294 0.400 0.400 CA 1.062 6 residues pruned to eliminate duplicates 6 1.399 1.435 0.261 0.295 0.800 0.600 CB 0.544 ? Z: 15 13.306 1.781 0.656 0.585 0.929 0.571 CB 1.196 14 residues pruned to eliminate duplicates Z: 9 15.414 2.020 0.768 0.594 0.875 0.625 CB 1.595 9 residues pruned to eliminate duplicates Z: 17 8.390 1.760 0.546 0.346 0.750 0.562 CA 1.214 17 residues pruned to eliminate duplicates Z: 15 11.452 2.025 0.392 0.548 0.857 0.714 CB 1.208 15 residues pruned to eliminate duplicates Z: 23 13.226 1.859 0.402 0.461 0.818 0.591 CA 1.377 23 residues pruned to eliminate duplicates Z: 17 9.851 1.669 0.535 0.495 0.875 0.438 CB 1.104 17 residues pruned to eliminate duplicates Z: 7 10.585 1.707 0.828 0.792 1.000 1.000 CB 1.071 7 residues pruned to eliminate duplicates Z: 11 7.676 1.947 0.727 0.480 0.800 0.600 CB 0.921 11 residues pruned to eliminate duplicates Z: 11 6.496 1.645 0.717 0.341 0.700 0.300 CB 1.236 11 residues pruned to eliminate duplicates Z: 7 3.281 1.564 0.743 0.575 0.833 0.667 CB 0.549 Z: 47 16.841 1.855 0.437 0.430 0.891 0.652 CB 1.123 47 residues pruned to eliminate duplicates Z: 7 6.764 1.626 0.334 0.569 1.000 0.667 CB 1.190 6 residues pruned to eliminate duplicates Z: 28 16.672 1.851 0.510 0.500 0.926 0.556 CA 1.240 27 residues pruned to eliminate duplicates Z: 8 3.237 1.392 0.657 0.319 0.857 0.429 CB 0.756 8 residues pruned to eliminate duplicates Z: 16 10.501 1.975 0.573 0.424 0.933 0.733 CB 1.013 16 residues pruned to eliminate duplicates Z: 27 20.867 1.992 0.643 0.526 0.962 0.500 CB 1.267 29 residues pruned to eliminate duplicates Z: 23 21.534 1.895 0.683 0.619 1.000 0.773 CB 1.286 29 residues pruned to eliminate duplicates Z: 12 2.675 1.536 0.210 0.446 0.727 0.636 CB 0.630 10 residues pruned to eliminate duplicates Z: 22 17.409 2.050 0.489 0.523 0.952 0.571 CB 1.276 22 residues pruned to eliminate duplicates Z: 8 5.836 1.678 0.373 0.385 0.857 0.714 C 1.262 8 residues pruned to eliminate duplicates Z: 22 6.028 1.517 0.264 0.295 0.810 0.429 CB 1.066 22 residues pruned to eliminate duplicates Z: 20 13.238 2.030 0.542 0.469 0.895 0.684 CB 1.119 20 residues pruned to eliminate duplicates Z: 11 3.557 1.512 0.551 0.272 0.600 0.300 CA 1.035 11 residues pruned to eliminate duplicates Z: 14 5.362 1.747 0.394 0.369 0.692 0.615 CB 1.015 14 residues pruned to eliminate duplicates Z: 21 14.321 1.836 0.707 0.551 0.850 0.700 CB 1.143 22 residues pruned to eliminate duplicates Z: 9 8.434 1.905 0.464 0.347 1.000 0.750 CA 1.263 9 residues pruned to eliminate duplicates Z: 16 13.697 2.059 0.604 0.428 0.867 0.733 CB 1.332 16 residues pruned to eliminate duplicates Z: 7 2.348 1.702 0.133 0.247 1.000 0.500 CB 0.666 7 residues pruned to eliminate duplicates Z: 7 3.881 1.807 0.048 0.439 0.833 0.500 CA 1.070 Z: 6 7.299 1.635 0.646 0.752 1.000 0.600 CB 0.969 6 residues pruned to eliminate duplicates Z: 13 8.824 1.871 0.537 0.433 0.917 0.500 CB 1.036 15 residues pruned to eliminate duplicates Z: 9 9.951 1.797 0.408 0.554 1.000 0.750 CB 1.320 9 residues pruned to eliminate duplicates Z: 11 12.644 1.989 0.547 0.416 0.900 0.600 CA 1.577 11 residues pruned to eliminate duplicates Z: 29 15.068 1.906 0.537 0.459 0.857 0.643 CB 1.182 29 residues pruned to eliminate duplicates Z: 24 15.390 1.925 0.628 0.465 0.870 0.739 CB 1.220 24 residues pruned to eliminate duplicates Z: 17 7.818 1.749 0.465 0.368 0.750 0.562 CB 1.172 17 residues pruned to eliminate duplicates Z: 11 5.465 1.637 0.534 0.398 0.800 0.600 CB 0.958 11 residues pruned to eliminate duplicates 7 1.712 1.466 -0.038 0.405 0.833 0.667 CA 0.658 ? Z: 9 5.747 1.546 0.577 0.433 0.750 0.500 CA 1.191 9 residues pruned to eliminate duplicates Z: 8 2.014 1.480 0.474 0.279 0.429 0.286 CA 1.046 8 residues pruned to eliminate duplicates Z: 17 13.173 1.971 0.492 0.492 0.812 0.562 CB 1.390 17 residues pruned to eliminate duplicates Z: 20 16.052 1.973 0.472 0.439 1.000 0.684 CB 1.351 20 residues pruned to eliminate duplicates Z: 15 7.126 1.813 0.206 0.494 1.000 0.786 CB 0.876 15 residues pruned to eliminate duplicates Z: 17 16.321 1.910 0.607 0.500 0.875 0.500 CB 1.520 23 residues pruned to eliminate duplicates Z: 11 4.805 1.571 0.464 0.327 0.800 0.600 CB 0.999 11 residues pruned to eliminate duplicates Z: 13 12.213 1.907 0.630 0.479 0.750 0.583 CA 1.543 13 residues pruned to eliminate duplicates Z: 15 13.164 1.979 0.417 0.445 1.000 0.571 CB 1.327 15 residues pruned to eliminate duplicates Z: 11 6.464 1.720 0.726 0.354 0.800 0.600 CB 1.007 9 residues pruned to eliminate duplicates Z: 7 3.324 1.122 0.899 0.391 1.000 0.500 CB 0.715 Z: 10 7.481 1.865 0.403 0.505 0.778 0.556 CB 1.219 10 residues pruned to eliminate duplicates Z: 28 16.226 1.947 0.653 0.482 0.852 0.667 CB 1.160 21 residues pruned to eliminate duplicates Z: 18 15.205 1.935 0.472 0.546 1.000 0.706 CB 1.238 18 residues pruned to eliminate duplicates Z: 21 12.723 1.902 0.586 0.413 0.900 0.500 CB 1.148 21 residues pruned to eliminate duplicates Z: 17 9.958 1.923 0.459 0.434 0.875 0.688 CB 1.086 17 residues pruned to eliminate duplicates Z: 10 19.496 1.967 1.082 0.694 1.000 0.778 CB 1.329 10 residues pruned to eliminate duplicates Z: 13 11.619 1.893 0.512 0.482 0.833 0.750 CB 1.432 13 residues pruned to eliminate duplicates Z: 13 10.745 1.878 0.788 0.403 0.917 0.750 CB 1.116 13 residues pruned to eliminate duplicates Z: 13 22.175 2.015 0.955 0.773 1.000 0.833 CB 1.277 13 residues pruned to eliminate duplicates Z: 9 10.264 1.716 0.822 0.571 1.000 0.875 CB 1.083 9 residues pruned to eliminate duplicates Z: 14 11.985 1.930 0.453 0.470 0.923 0.538 CB 1.325 14 residues pruned to eliminate duplicates Z: 18 11.350 2.004 0.643 0.463 0.941 0.765 CB 0.922 18 residues pruned to eliminate duplicates Z: 21 16.549 2.046 0.529 0.523 0.850 0.800 CB 1.359 21 residues pruned to eliminate duplicates Z: 6 7.183 1.997 -0.036 0.663 1.000 1.000 CA 1.435 6 residues pruned to eliminate duplicates Z: 11 5.086 1.639 0.307 0.506 0.800 0.600 CA 0.933 11 residues pruned to eliminate duplicates Z: 21 12.925 1.989 0.578 0.408 0.850 0.700 CB 1.194 21 residues pruned to eliminate duplicates Z: 8 4.870 1.748 0.315 0.566 0.714 0.714 CB 1.052 8 residues pruned to eliminate duplicates Z: 16 7.851 1.891 0.387 0.310 0.867 0.667 CB 1.102 16 residues pruned to eliminate duplicates Z: 11 10.304 1.854 0.930 0.480 0.800 0.600 CB 1.163 11 residues pruned to eliminate duplicates Z: 7 2.400 1.306 0.466 0.224 0.833 0.500 CB 0.848 Z: 8 2.740 1.609 0.403 0.214 0.571 0.286 CB 1.125 Z: 13 21.733 2.021 0.745 0.748 0.917 0.833 CB 1.555 13 residues pruned to eliminate duplicates Z: 13 9.599 1.562 0.805 0.572 0.917 0.750 CA 1.000 13 residues pruned to eliminate duplicates Z: 6 2.009 1.232 0.318 0.459 0.800 0.600 C 0.721 Z: 13 6.133 1.881 0.407 0.441 0.750 0.583 CB 0.948 13 residues pruned to eliminate duplicates Z: 10 8.932 1.717 0.689 0.746 0.778 0.778 CB 1.059 12 residues pruned to eliminate duplicates Z: 20 9.299 1.731 0.560 0.472 0.789 0.474 CB 1.029 13 residues pruned to eliminate duplicates Z: 20 11.364 1.806 0.636 0.430 0.789 0.526 CA 1.202 20 residues pruned to eliminate duplicates 6 1.095 1.179 0.456 0.299 0.800 0.600 CB 0.446 ? Z: 19 6.356 1.792 0.262 0.303 0.889 0.333 CB 0.928 19 residues pruned to eliminate duplicates Z: 26 12.259 1.936 0.510 0.401 0.880 0.640 CB 1.057 26 residues pruned to eliminate duplicates Z: 15 9.836 1.875 0.456 0.428 0.929 0.643 CB 1.117 15 residues pruned to eliminate duplicates Z: 9 5.356 1.595 -0.030 0.536 1.000 0.500 CB 1.181 Z: 23 18.673 1.903 0.564 0.584 1.000 0.591 CB 1.233 25 residues pruned to eliminate duplicates Z: 7 2.450 1.285 0.471 0.322 0.833 0.500 CB 0.773 Z: 24 13.835 1.895 0.452 0.344 0.913 0.478 CB 1.361 24 residues pruned to eliminate duplicates Z: 6 3.290 1.658 0.217 0.522 0.800 0.400 CB 0.892 Z: 46 19.633 1.861 0.586 0.480 0.867 0.733 CB 1.167 46 residues pruned to eliminate duplicates Z: 9 6.989 1.615 0.408 0.606 1.000 0.875 CB 0.982 9 residues pruned to eliminate duplicates 6 1.433 1.303 0.311 0.462 0.800 0.600 N 0.487 ? Z: 14 11.478 1.785 0.657 0.574 0.846 0.769 CA 1.185 14 residues pruned to eliminate duplicates Z: 9 6.750 1.795 0.346 0.696 0.875 0.625 CB 0.944 9 residues pruned to eliminate duplicates Z: 11 6.990 1.525 0.462 0.408 1.000 0.700 CB 1.092 11 residues pruned to eliminate duplicates Z: 16 10.972 1.913 0.425 0.425 1.000 0.533 CB 1.123 16 residues pruned to eliminate duplicates Z: 11 4.738 1.502 0.320 0.467 0.800 0.800 CB 0.977 11 residues pruned to eliminate duplicates Z: 6 2.378 1.469 -0.089 0.419 0.800 0.400 CB 1.080 Z: 6 7.179 1.838 0.811 0.695 0.800 0.800 CB 1.008 6 residues pruned to eliminate duplicates Z: 28 13.582 1.921 0.798 0.365 0.778 0.593 CB 1.126 14 residues pruned to eliminate duplicates Z: 10 2.911 1.247 0.628 0.335 0.778 0.444 CB 0.736 9 residues pruned to eliminate duplicates Z: 8 3.609 1.571 0.386 0.261 0.714 0.429 C 1.152 8 residues pruned to eliminate duplicates Z: 18 10.202 1.825 0.467 0.475 0.882 0.647 CB 1.074 18 residues pruned to eliminate duplicates Z: 6 2.223 1.228 0.820 0.294 0.800 0.400 CB 0.700 Z: 19 16.749 1.963 0.558 0.547 1.000 0.667 CB 1.232 19 residues pruned to eliminate duplicates Z: 20 19.426 1.992 0.834 0.598 0.947 0.895 CB 1.172 20 residues pruned to eliminate duplicates Z: 10 10.798 1.699 0.708 0.548 0.889 0.667 N 1.331 10 residues pruned to eliminate duplicates Z: 7 5.510 1.722 0.514 0.472 0.833 0.500 CB 1.065 9 residues pruned to eliminate duplicates Z: 8 8.925 1.677 0.503 0.613 1.000 0.714 CA 1.203 8 residues pruned to eliminate duplicates Z: 19 10.128 1.771 0.467 0.485 0.889 0.500 CB 1.050 19 residues pruned to eliminate duplicates Z: 14 15.484 1.796 0.648 0.655 0.846 0.769 CB 1.484 14 residues pruned to eliminate duplicates Z: 11 8.407 1.952 0.492 0.374 1.000 0.800 CA 1.044 11 residues pruned to eliminate duplicates Z: 20 11.353 1.754 0.469 0.496 0.895 0.737 CB 1.134 20 residues pruned to eliminate duplicates Z: 10 3.316 1.441 0.275 0.376 0.667 0.444 CA 1.030 Z: 12 6.107 1.787 0.393 0.361 0.818 0.636 CB 1.051 20 residues pruned to eliminate duplicates Z: 10 5.374 1.451 0.528 0.322 0.889 0.333 CB 1.106 7 residues pruned to eliminate duplicates Z: 36 16.082 1.905 0.437 0.425 0.914 0.629 CB 1.175 36 residues pruned to eliminate duplicates Z: 8 10.273 1.925 0.512 0.746 0.857 0.714 CA 1.250 8 residues pruned to eliminate duplicates Z: 13 9.593 1.734 0.664 0.554 0.750 0.583 CA 1.214 13 residues pruned to eliminate duplicates Z: 11 8.715 1.775 0.433 0.700 0.900 0.900 CB 1.004 11 residues pruned to eliminate duplicates Z: 20 12.197 1.786 0.522 0.458 0.842 0.579 CB 1.277 20 residues pruned to eliminate duplicates Z: 15 10.704 1.777 0.382 0.528 0.786 0.714 CB 1.443 15 residues pruned to eliminate duplicates Z: 14 7.241 1.681 0.570 0.380 0.846 0.692 CB 1.022 12 residues pruned to eliminate duplicates Z: 6 2.077 1.335 0.314 0.376 0.800 0.400 CA 0.756 Z: 6 3.811 1.489 0.430 0.442 0.800 0.400 CB 1.062 6 residues pruned to eliminate duplicates Z: 19 8.588 1.753 0.120 0.498 0.889 0.778 CB 1.163 19 residues pruned to eliminate duplicates Z: 6 3.531 1.549 0.680 0.316 0.800 0.800 CA 0.930 Z: 8 4.113 1.570 0.573 0.433 0.714 0.571 CB 0.945 Z: 8 3.013 1.419 0.671 0.351 0.714 0.429 CB 0.791 20 residues pruned to eliminate duplicates Z: 11 7.267 1.588 0.416 0.472 1.000 0.500 CB 1.051 11 residues pruned to eliminate duplicates Z: 6 8.512 1.695 0.779 0.800 1.000 1.000 CB 0.971 6 residues pruned to eliminate duplicates Z: 6 4.518 1.685 0.143 0.695 1.000 0.800 CB 0.877 6 residues pruned to eliminate duplicates Z: 11 6.104 1.955 -0.081 0.436 1.000 0.700 CB 1.148 11 residues pruned to eliminate duplicates Z: 20 7.471 1.661 0.608 0.291 0.789 0.526 CB 1.028 20 residues pruned to eliminate duplicates Z: 8 4.270 1.583 0.321 0.466 0.714 0.714 CB 1.119 8 residues pruned to eliminate duplicates Z: 7 4.741 1.812 0.321 0.375 0.667 0.667 CB 1.385 7 residues pruned to eliminate duplicates Z: 8 6.121 1.920 0.293 0.559 0.857 0.571 CA 1.026 8 residues pruned to eliminate duplicates Z: 12 6.946 1.701 0.542 0.522 0.727 0.636 CB 1.074 12 residues pruned to eliminate duplicates Z: 13 12.516 1.888 0.638 0.506 0.750 0.500 CA 1.549 13 residues pruned to eliminate duplicates Z: 7 4.382 1.628 0.397 0.558 0.833 0.500 CA 0.892 7 residues pruned to eliminate duplicates Z: 6 3.627 1.520 0.428 0.543 0.800 0.600 CA 0.896 6 residues pruned to eliminate duplicates Z: 6 4.775 1.412 0.806 0.579 0.800 0.600 CA 0.970 6 residues pruned to eliminate duplicates Z: 10 9.734 1.805 0.477 0.445 1.000 1.000 CA 1.288 10 residues pruned to eliminate duplicates 6 1.318 1.468 0.680 0.294 0.600 0.200 N 0.502 ? 6 1.683 1.294 0.343 0.542 1.000 0.400 CB 0.416 ? Z: 6 3.925 1.361 1.113 0.479 0.800 0.600 CB 0.780 Z: 6 9.057 2.170 0.777 0.480 0.800 0.800 CB 1.340 5 residues pruned to eliminate duplicates Z: 6 5.556 1.671 0.035 0.687 1.000 0.800 N 1.210 6 residues pruned to eliminate duplicates Z: 10 12.386 1.807 0.670 0.640 0.889 0.667 CA 1.350 10 residues pruned to eliminate duplicates Z: 8 2.851 1.422 0.219 0.334 0.857 0.571 CB 0.869 8 residues pruned to eliminate duplicates Z: 19 14.166 1.923 0.643 0.403 0.889 0.722 CB 1.317 21 residues pruned to eliminate duplicates Z: 9 5.802 1.492 0.361 0.503 0.875 0.750 CB 1.151 Z: 6 9.136 1.970 1.008 0.689 1.000 1.000 CB 0.869 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 32 18.830 2.056 0.662 0.376 0.871 0.710 CB 1.298 23 residues pruned to eliminate duplicates Z: 6 3.728 1.769 0.726 0.485 0.600 0.400 CA 0.924 6 residues pruned to eliminate duplicates Z: 13 13.986 1.927 0.804 0.596 0.833 0.750 CB 1.272 13 residues pruned to eliminate duplicates Z: 20 11.468 1.955 0.525 0.299 0.789 0.526 CB 1.400 20 residues pruned to eliminate duplicates Z: 13 13.523 1.881 0.867 0.586 0.833 0.750 CB 1.228 13 residues pruned to eliminate duplicates Z: 27 15.875 1.941 0.429 0.455 0.962 0.615 CB 1.223 27 residues pruned to eliminate duplicates Z: 20 10.862 1.841 0.642 0.446 0.789 0.579 CB 1.103 20 residues pruned to eliminate duplicates Z: 20 7.166 1.905 0.301 0.387 0.789 0.684 CB 0.947 20 residues pruned to eliminate duplicates Z: 28 14.268 1.977 0.583 0.456 0.852 0.630 CB 1.077 28 residues pruned to eliminate duplicates Z: 30 14.257 1.928 0.578 0.441 0.828 0.586 CB 1.118 30 residues pruned to eliminate duplicates Z: 28 14.728 1.987 0.796 0.443 0.815 0.704 CB 1.034 28 residues pruned to eliminate duplicates Z: 27 11.029 1.874 0.589 0.418 0.769 0.577 CB 1.029 27 residues pruned to eliminate duplicates Z: 18 9.767 1.879 0.615 0.351 0.882 0.647 CB 1.039 18 residues pruned to eliminate duplicates Z: 18 9.258 1.982 0.458 0.371 0.941 0.588 CB 0.948 18 residues pruned to eliminate duplicates Z: 15 10.303 2.036 0.494 0.439 0.857 0.857 CB 1.125 15 residues pruned to eliminate duplicates Z: 14 9.981 2.006 0.485 0.388 1.000 0.769 CB 1.047 14 residues pruned to eliminate duplicates Z: 16 14.759 1.971 0.708 0.470 1.000 0.800 CB 1.167 16 residues pruned to eliminate duplicates Z: 15 7.908 1.973 0.406 0.334 0.857 0.643 CB 1.066 15 residues pruned to eliminate duplicates Z: 22 10.480 1.832 0.556 0.415 0.857 0.619 CB 1.023 22 residues pruned to eliminate duplicates Z: 17 11.236 1.925 0.563 0.390 0.875 0.500 CB 1.198 17 residues pruned to eliminate duplicates Z: 18 7.528 1.829 0.289 0.378 0.824 0.588 CB 1.071 18 residues pruned to eliminate duplicates Z: 14 10.485 1.945 0.551 0.434 1.000 0.692 CB 1.032 14 residues pruned to eliminate duplicates Z: 30 16.764 1.940 0.696 0.507 0.862 0.793 CB 1.090 30 residues pruned to eliminate duplicates Z: 29 16.599 1.955 0.643 0.464 0.893 0.750 CB 1.134 29 residues pruned to eliminate duplicates Z: 34 15.308 1.939 0.496 0.413 0.879 0.727 CB 1.145 28 residues pruned to eliminate duplicates Z: 6 2.063 1.341 0.112 0.476 0.800 0.200 CA 0.793 6 residues pruned to eliminate duplicates Z: 23 13.835 1.858 0.509 0.423 0.909 0.545 CB 1.254 20 residues pruned to eliminate duplicates Z: 8 4.852 1.433 0.235 0.528 1.000 0.714 CB 1.008 8 residues pruned to eliminate duplicates Z: 18 16.543 2.103 0.469 0.434 0.941 0.588 CB 1.477 18 residues pruned to eliminate duplicates Z: 19 18.266 2.001 0.588 0.485 0.944 0.722 CB 1.458 19 residues pruned to eliminate duplicates Z: 19 16.767 2.067 0.470 0.518 0.944 0.667 CB 1.354 19 residues pruned to eliminate duplicates Z: 19 20.027 2.030 0.683 0.491 0.944 0.611 CB 1.476 21 residues pruned to eliminate duplicates Z: 7 3.447 1.332 0.579 0.447 1.000 0.833 CA 0.706 7 residues pruned to eliminate duplicates Z: 19 17.466 2.043 0.576 0.484 0.889 0.667 CB 1.461 19 residues pruned to eliminate duplicates Z: 16 11.944 2.000 0.393 0.532 0.800 0.800 CB 1.341 16 residues pruned to eliminate duplicates Z: 20 12.921 1.965 0.384 0.405 0.789 0.632 CA 1.527 42 residues pruned to eliminate duplicates Z: 25 16.121 1.947 0.485 0.430 0.875 0.625 CB 1.399 25 residues pruned to eliminate duplicates Z: 27 13.671 1.864 0.412 0.466 0.846 0.654 CB 1.247 27 residues pruned to eliminate duplicates Z: 24 17.181 2.029 0.565 0.472 0.826 0.652 CB 1.405 24 residues pruned to eliminate duplicates Z: 13 8.386 1.692 0.562 0.546 0.917 0.583 CA 0.955 6 residues pruned to eliminate duplicates Z: 6 3.851 1.437 0.386 0.449 1.000 0.600 CB 0.912 Z: 7 7.448 1.600 0.781 0.389 1.000 0.833 CA 1.200 7 residues pruned to eliminate duplicates Z: 12 9.260 1.849 0.743 0.392 0.818 0.545 CA 1.187 12 residues pruned to eliminate duplicates Z: 21 13.763 1.967 0.667 0.318 0.850 0.600 CA 1.350 17 residues pruned to eliminate duplicates Z: 6 6.605 1.747 0.550 0.400 0.800 0.600 C 1.514 6 residues pruned to eliminate duplicates Z: 11 11.672 2.079 0.685 0.358 0.900 0.600 CB 1.365 12 residues pruned to eliminate duplicates 6 1.968 1.480 0.117 0.453 0.600 0.600 CA 0.931 ? 6 1.464 1.396 0.125 0.385 1.000 0.200 CA 0.471 ? Z: 6 6.290 1.681 0.430 0.343 1.000 0.800 CB 1.388 6 residues pruned to eliminate duplicates Z: 15 12.560 1.790 0.518 0.440 0.929 0.714 CB 1.415 15 residues pruned to eliminate duplicates Z: 10 6.832 1.688 0.428 0.503 0.778 0.667 CB 1.211 10 residues pruned to eliminate duplicates Z: 21 12.320 1.733 0.649 0.485 0.850 0.650 CB 1.151 18 residues pruned to eliminate duplicates 6 1.784 1.334 0.032 0.338 1.000 0.600 CB 0.692 ? Z: 6 6.500 1.769 0.845 0.346 1.000 0.800 CA 1.053 6 residues pruned to eliminate duplicates Z: 21 11.608 2.013 0.507 0.413 0.900 0.750 CB 1.041 21 residues pruned to eliminate duplicates Z: 23 11.359 1.956 0.453 0.475 0.818 0.682 CB 1.069 23 residues pruned to eliminate duplicates Z: 17 4.825 1.783 0.461 0.239 0.750 0.500 CB 0.835 17 residues pruned to eliminate duplicates Z: 23 12.111 1.954 0.542 0.413 0.818 0.545 CB 1.147 23 residues pruned to eliminate duplicates Z: 22 14.593 1.984 0.625 0.506 0.905 0.714 CB 1.085 22 residues pruned to eliminate duplicates Z: 21 14.164 2.019 0.625 0.486 0.850 0.750 CB 1.152 21 residues pruned to eliminate duplicates Z: 21 13.235 2.025 0.581 0.478 0.900 0.700 CB 1.050 21 residues pruned to eliminate duplicates Z: 13 14.067 2.004 0.631 0.674 0.917 0.750 CB 1.154 13 residues pruned to eliminate duplicates Z: 11 15.910 2.013 0.848 0.690 1.000 0.900 CB 1.136 11 residues pruned to eliminate duplicates Z: 10 18.272 2.014 1.049 0.713 0.889 0.889 CB 1.369 10 residues pruned to eliminate duplicates Z: 21 14.562 2.062 0.643 0.533 0.900 0.700 CB 1.034 21 residues pruned to eliminate duplicates Z: 6 2.048 1.619 0.977 0.334 0.800 0.600 CB 0.429 6 residues pruned to eliminate duplicates Z: 24 13.904 1.982 0.579 0.491 0.870 0.696 CB 1.075 24 residues pruned to eliminate duplicates Z: 14 12.792 1.981 0.579 0.546 0.923 0.692 CB 1.175 14 residues pruned to eliminate duplicates Z: 23 19.133 1.927 0.589 0.518 0.955 0.636 CB 1.371 26 residues pruned to eliminate duplicates Z: 7 2.716 1.349 0.792 0.310 0.667 0.500 N 0.849 7 residues pruned to eliminate duplicates Z: 28 15.833 1.845 0.668 0.441 0.815 0.519 CB 1.291 28 residues pruned to eliminate duplicates Z: 7 5.671 1.417 0.824 0.342 1.000 0.833 CA 1.064 7 residues pruned to eliminate duplicates Z: 25 18.133 1.904 0.550 0.491 0.958 0.542 CB 1.321 24 residues pruned to eliminate duplicates Z: 6 4.311 1.402 1.558 0.291 0.800 0.600 CA 0.849 Z: 8 3.648 1.376 0.202 0.445 0.857 0.571 N 1.029 8 residues pruned to eliminate duplicates Z: 26 14.965 1.889 0.632 0.498 0.800 0.560 CB 1.216 32 residues pruned to eliminate duplicates Z: 14 6.884 1.812 0.400 0.380 0.846 0.385 CB 1.011 8 residues pruned to eliminate duplicates Z: 6 2.397 1.676 0.410 0.192 0.600 0.200 CB 1.092 5 residues pruned to eliminate duplicates Z: 6 4.673 1.598 0.845 0.380 1.000 0.400 C 0.805 6 residues pruned to eliminate duplicates Z: 18 13.238 2.041 0.757 0.451 0.941 0.647 CB 1.000 18 residues pruned to eliminate duplicates Z: 19 15.948 1.964 0.860 0.487 0.944 0.667 CB 1.104 19 residues pruned to eliminate duplicates Z: 23 22.598 2.082 0.844 0.553 0.864 0.545 CB 1.380 34 residues pruned to eliminate duplicates 6 1.760 1.463 0.475 0.258 0.600 0.000 CA 0.802 ? Z: 7 5.956 1.600 0.396 0.504 0.833 0.500 C 1.300 6 1.989 1.298 0.118 0.311 1.000 0.600 O 0.756 ? Z: 6 6.064 1.749 1.052 0.456 0.800 0.400 CA 0.988 6 residues pruned to eliminate duplicates Z: 17 11.234 1.767 0.849 0.401 0.812 0.312 CA 1.174 23 residues pruned to eliminate duplicates Z: 7 3.674 1.503 0.518 0.374 0.833 0.500 CB 0.902 7 residues pruned to eliminate duplicates Z: 15 13.188 1.945 0.955 0.470 0.857 0.571 CB 1.115 15 residues pruned to eliminate duplicates Z: 15 14.253 1.970 0.776 0.453 0.857 0.571 CB 1.332 14 residues pruned to eliminate duplicates Z: 6 3.590 1.430 0.213 0.479 1.000 0.800 CB 0.945 6 residues pruned to eliminate duplicates Z: 8 9.243 1.866 0.483 0.563 1.000 0.714 CB 1.188 9 residues pruned to eliminate duplicates Z: 6 2.963 1.527 0.565 0.190 0.800 0.400 CA 1.004 6 residues pruned to eliminate duplicates Z: 12 15.662 1.977 0.590 0.513 0.909 0.545 CB 1.631 12 residues pruned to eliminate duplicates Z: 16 10.055 1.820 0.412 0.356 0.800 0.667 CB 1.476 16 residues pruned to eliminate duplicates Z: 17 9.852 1.754 0.299 0.441 0.812 0.688 CA 1.413 17 residues pruned to eliminate duplicates Z: 9 4.551 1.615 0.768 0.388 0.625 0.500 C 1.015 9 residues pruned to eliminate duplicates Z: 20 14.842 1.897 0.461 0.433 0.895 0.579 CA 1.472 20 residues pruned to eliminate duplicates Z: 18 9.465 1.938 0.382 0.336 0.706 0.471 C 1.452 18 residues pruned to eliminate duplicates Z: 17 13.312 1.836 0.631 0.479 0.875 0.688 CB 1.297 17 residues pruned to eliminate duplicates Z: 20 15.312 1.847 0.667 0.345 0.895 0.526 CB 1.509 20 residues pruned to eliminate duplicates Z: 10 16.660 2.142 0.762 0.389 0.889 0.667 CA 1.863 10 residues pruned to eliminate duplicates Z: 19 11.984 1.961 0.489 0.450 0.722 0.500 CB 1.410 19 residues pruned to eliminate duplicates Z: 17 9.756 1.914 0.370 0.283 0.812 0.438 CB 1.462 25 residues pruned to eliminate duplicates Z: 18 12.505 1.978 0.534 0.266 0.824 0.353 CB 1.585 18 residues pruned to eliminate duplicates Z: 17 13.247 1.895 0.767 0.270 0.875 0.312 CA 1.469 17 residues pruned to eliminate duplicates Z: 12 9.937 1.899 0.591 0.301 0.818 0.455 CB 1.513 12 residues pruned to eliminate duplicates Z: 17 12.757 1.871 0.495 0.429 0.812 0.562 CA 1.510 17 residues pruned to eliminate duplicates Z: 12 6.317 1.759 0.203 0.390 0.727 0.727 CA 1.391 12 residues pruned to eliminate duplicates Z: 37 22.207 1.968 0.532 0.452 0.944 0.694 CB 1.365 37 residues pruned to eliminate duplicates Z: 18 12.373 1.859 0.531 0.354 0.824 0.471 CA 1.500 18 residues pruned to eliminate duplicates Z: 7 4.406 1.579 0.602 0.485 0.667 0.667 C 1.082 7 residues pruned to eliminate duplicates Z: 21 13.656 1.841 0.564 0.390 0.850 0.500 CB 1.402 21 residues pruned to eliminate duplicates Z: 7 4.278 1.523 0.324 0.453 0.833 0.667 CA 1.090 7 residues pruned to eliminate duplicates Z: 45 23.260 1.889 0.638 0.432 0.932 0.545 CB 1.306 45 residues pruned to eliminate duplicates Z: 6 3.057 1.647 0.260 0.393 0.600 0.400 CA 1.230 6 residues pruned to eliminate duplicates Z: 26 19.943 1.946 0.622 0.456 0.960 0.680 CB 1.378 26 residues pruned to eliminate duplicates Z: 6 4.074 1.616 0.178 0.489 1.000 0.400 CB 0.967 6 residues pruned to eliminate duplicates Z: 19 20.079 2.102 0.729 0.586 1.000 0.778 CB 1.199 19 residues pruned to eliminate duplicates Z: 19 17.215 2.040 0.626 0.501 1.000 0.722 CB 1.222 19 residues pruned to eliminate duplicates Z: 22 21.499 2.018 0.758 0.529 0.952 0.810 CB 1.350 22 residues pruned to eliminate duplicates Z: 6 4.391 1.619 0.205 0.447 1.000 0.800 CA 1.062 6 residues pruned to eliminate duplicates Z: 15 15.122 1.912 0.692 0.545 0.857 0.786 CB 1.394 15 residues pruned to eliminate duplicates Z: 11 26.420 2.104 0.953 0.715 1.000 0.800 CA 1.673 11 residues pruned to eliminate duplicates Z: 18 14.817 1.892 0.462 0.459 0.941 0.529 CB 1.440 18 residues pruned to eliminate duplicates Z: 19 19.077 2.084 0.762 0.564 0.889 0.778 CB 1.295 19 residues pruned to eliminate duplicates Z: 28 16.423 1.887 0.635 0.447 0.889 0.630 CB 1.216 28 residues pruned to eliminate duplicates Z: 12 21.352 2.073 0.654 0.679 1.000 0.727 CB 1.593 12 residues pruned to eliminate duplicates Z: 19 22.677 2.131 0.835 0.565 0.944 0.833 CB 1.358 19 residues pruned to eliminate duplicates Z: 21 14.620 1.998 0.562 0.508 0.850 0.700 CB 1.222 20 residues pruned to eliminate duplicates Z: 7 3.623 1.413 0.653 0.470 0.833 0.667 CB 0.784 6 residues pruned to eliminate duplicates Z: 6 4.267 1.446 0.478 0.332 1.000 0.600 CA 1.073 6 residues pruned to eliminate duplicates Z: 15 12.295 1.893 0.522 0.417 0.929 0.571 CB 1.340 16 residues pruned to eliminate duplicates Z: 6 3.915 1.366 0.743 0.316 0.800 0.400 CA 1.125 6 residues pruned to eliminate duplicates Z: 17 9.686 1.846 0.454 0.353 0.875 0.562 CB 1.209 17 residues pruned to eliminate duplicates Z: 12 12.401 2.003 0.736 0.430 1.000 0.727 CB 1.156 13 residues pruned to eliminate duplicates Z: 6 4.690 1.577 0.875 0.335 1.000 0.800 CB 0.850 6 residues pruned to eliminate duplicates Z: 19 14.234 2.008 0.702 0.461 0.833 0.500 CB 1.226 19 residues pruned to eliminate duplicates Z: 33 21.448 1.956 0.641 0.493 0.938 0.438 CB 1.270 33 residues pruned to eliminate duplicates Z: 6 4.075 1.838 0.611 0.433 0.800 0.600 CA 0.824 6 residues pruned to eliminate duplicates Z: 24 20.746 2.058 0.642 0.601 0.913 0.609 CB 1.273 24 residues pruned to eliminate duplicates Z: 26 19.600 2.041 0.733 0.451 0.920 0.600 CB 1.266 26 residues pruned to eliminate duplicates Z: 33 18.032 1.921 0.632 0.492 0.875 0.562 CB 1.171 33 residues pruned to eliminate duplicates Z: 23 22.306 2.068 0.708 0.555 0.955 0.591 CB 1.337 23 residues pruned to eliminate duplicates Z: 29 21.257 2.023 0.649 0.495 0.929 0.500 CB 1.303 29 residues pruned to eliminate duplicates Z: 21 14.564 1.862 0.547 0.482 0.900 0.450 CB 1.279 22 residues pruned to eliminate duplicates Z: 6 5.359 1.362 0.633 0.418 1.000 0.800 O 1.175 Z: 6 3.764 1.263 1.191 0.395 0.800 0.600 N 0.849 5 residues pruned to eliminate duplicates Z: 6 2.357 1.525 0.132 0.340 0.600 0.400 CA 1.212 Z: 6 2.174 1.328 0.474 0.398 0.800 0.800 C 0.692 6 residues pruned to eliminate duplicates Z: 12 6.875 1.536 0.567 0.461 0.818 0.727 CA 1.095 10 residues pruned to eliminate duplicates Z: 6 4.431 1.542 0.562 0.374 1.000 0.600 C 0.941 6 residues pruned to eliminate duplicates Z: 19 9.066 1.777 0.538 0.393 0.778 0.500 CB 1.125 21 residues pruned to eliminate duplicates Z: 6 5.946 1.838 0.406 0.388 1.000 0.400 CB 1.158 6 residues pruned to eliminate duplicates Z: 22 21.716 1.909 0.855 0.565 0.952 0.524 CB 1.319 22 residues pruned to eliminate duplicates Z: 6 3.670 1.701 1.033 0.310 0.800 0.800 CA 0.732 6 residues pruned to eliminate duplicates Z: 14 14.066 1.852 0.956 0.541 0.846 0.769 CB 1.222 14 residues pruned to eliminate duplicates Z: 11 14.225 1.927 0.897 0.657 0.900 0.700 CB 1.182 11 residues pruned to eliminate duplicates Z: 13 13.052 1.820 0.831 0.542 0.750 0.500 CA 1.447 13 residues pruned to eliminate duplicates Z: 6 4.446 1.483 0.704 0.458 1.000 0.800 CA 0.822 5 residues pruned to eliminate duplicates 291 residues left after pruning, divided into chains as follows: A: 7 B: 25 C: 13 D: 12 E: 13 F: 39 G: 7 H: 29 I: 23 J: 6 K: 7 L: 49 M: 31 N: 7 O: 23 CC for partial structure against native data = 35.22 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.307, Connect. = 0.648 for dens.mod. cycle 1 = 0.319, Contrast = 0.355, Connect. = 0.673 for dens.mod. cycle 2 = 0.321, Contrast = 0.455, Connect. = 0.740 for dens.mod. cycle 3 = 0.321, Contrast = 0.453, Connect. = 0.740 for dens.mod. cycle 4 = 0.321, Contrast = 0.464, Connect. = 0.743 for dens.mod. cycle 5 = 0.321, Contrast = 0.466, Connect. = 0.743 for dens.mod. cycle 6 = 0.321, Contrast = 0.472, Connect. = 0.745 for dens.mod. cycle 7 = 0.321, Contrast = 0.474, Connect. = 0.745 for dens.mod. cycle 8 = 0.321, Contrast = 0.478, Connect. = 0.746 for dens.mod. cycle 9 = 0.321, Contrast = 0.479, Connect. = 0.746 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.79 - 3.03 - 2.66 - 2.42 - 2.26 - 2.13 - 2.02 - 1.94 - 1.87 - 1.81 0.761 0.723 0.690 0.663 0.670 0.661 0.641 0.590 0.572 0.547 0.952 0.914 0.898 0.866 0.876 0.867 0.842 0.817 0.794 0.751 N 2768 2775 2750 2830 2646 2779 2998 2644 2687 2657 Estimated mean FOM = 0.653 Pseudo-free CC = 64.88 % Best trace (cycle 1 with CC 36.08%) was saved as ./2fqp-1.8-parrot-noncs/2fqp-1.8-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 2.2 - FFTs and peak-searches 11.4 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 1719.7 - Tripeptide search 3303.0 - Chain tracing 0.0 - NCS analysis 11.8 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 02:59:02 Total time: 5048.84 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 84.55 Used memory is bytes: 23931328