++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 01:12:01 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: ./2aj7-2.2-parrot-noncs/2aj7-2.2-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2aj7-2.2-parrot-noncs/2aj7-2.2-parrot-noncs.ins Phases from ./2aj7-2.2-parrot-noncs/2aj7-2.2-parrot-noncs.phi Native data from ./2aj7-2.2-parrot-noncs/2aj7-2.2-parrot-noncs.hkl Listing output to ./2aj7-2.2-parrot-noncs/2aj7-2.2-parrot-noncs.lst Phases output to ./2aj7-2.2-parrot-noncs/2aj7-2.2-parrot-noncs.phs Poly-Ala trace output to ./2aj7-2.2-parrot-noncs/2aj7-2.2-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 63 Allowed origin shift code: 8 26900 Reflections read from file ./2aj7-2.2-parrot-noncs/2aj7-2.2-parrot-noncs.phi 26900 Reflections read from file ./2aj7-2.2-parrot-noncs/2aj7-2.2-parrot-noncs.hkl 26900 Unique data, highest resolution = 2.240 Angstroms Anisotropic scaling: intensities multiplied by 0.000093h^2 +0.000093k^2 -0.000201l^2 +0.000000kl +0.000000hl +0.000093hk 5 Reflections with d > 2.440 and 0 in range 2.440 > d > 2.240 added Density sharpening factor set to 0.39 Fourier grid = 256 x 256 x 55 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.663 = 0.299, Contrast = 0.498, Connect. = 0.757 for dens.mod. cycle 1 = 0.300, Contrast = 0.537, Connect. = 0.736 for dens.mod. cycle 2 = 0.300, Contrast = 0.670, Connect. = 0.766 for dens.mod. cycle 3 = 0.300, Contrast = 0.730, Connect. = 0.778 for dens.mod. cycle 4 = 0.300, Contrast = 0.765, Connect. = 0.786 for dens.mod. cycle 5 = 0.300, Contrast = 0.790, Connect. = 0.791 for dens.mod. cycle 6 = 0.300, Contrast = 0.807, Connect. = 0.795 for dens.mod. cycle 7 = 0.300, Contrast = 0.820, Connect. = 0.797 for dens.mod. cycle 8 = 0.300, Contrast = 0.829, Connect. = 0.799 for dens.mod. cycle 9 = 0.300, Contrast = 0.837, Connect. = 0.801 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2058 peaks > 0.5 sigma used to seed fragment search Space for about 622 unique residues taking solvent into account 425 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 26 18.640 1.956 0.752 0.345 0.880 0.520 CA 1.462 B: 6 8.149 1.534 0.913 0.787 0.800 0.800 CA 1.205 6 residues pruned to eliminate duplicates C: 14 13.770 1.894 0.634 0.502 0.846 0.615 CA 1.455 D: 22 20.543 2.020 0.781 0.483 0.810 0.429 CA 1.565 10 residues pruned to eliminate duplicates E: 6 9.487 2.028 0.743 0.610 0.800 0.400 CB 1.352 F: 14 14.129 2.024 0.571 0.416 0.846 0.462 CB 1.590 G: 7 9.121 1.575 0.758 0.846 1.000 0.500 CB 1.000 H: 45 23.381 1.979 0.661 0.370 0.864 0.568 CB 1.428 24 residues pruned to eliminate duplicates I: 18 19.937 2.060 0.804 0.394 0.882 0.529 CA 1.650 18 residues pruned to eliminate duplicates J: 15 7.728 1.825 0.385 0.252 0.929 0.500 CB 1.170 K: 11 8.069 1.809 1.021 0.452 0.800 0.500 CB 0.917 L: 14 21.297 1.899 1.075 0.642 0.846 0.769 CA 1.550 14 residues pruned to eliminate duplicates M: 11 8.631 1.929 0.252 0.290 1.000 0.500 CB 1.430 10 residues pruned to eliminate duplicates N: 16 27.631 2.198 1.032 0.478 1.000 0.467 CA 1.632 20 residues pruned to eliminate duplicates O: 14 12.853 2.047 0.506 0.453 0.846 0.615 CB 1.434 14 residues pruned to eliminate duplicates P: 6 2.002 1.500 -0.105 0.822 1.000 0.800 CB 0.505 Q: 40 31.967 1.939 0.895 0.468 0.923 0.538 CB 1.560 R: 44 25.165 1.928 0.671 0.429 0.884 0.651 CB 1.451 32 residues pruned to eliminate duplicates S: 18 19.836 2.013 0.860 0.491 0.941 0.588 CB 1.378 7 residues pruned to eliminate duplicates T: 18 17.217 1.998 0.845 0.472 0.941 0.588 CB 1.238 U: 14 9.919 1.946 0.515 0.436 0.769 0.615 CB 1.297 14 residues pruned to eliminate duplicates V: 38 28.299 2.102 0.804 0.328 0.946 0.541 CB 1.566 22 residues pruned to eliminate duplicates W: 10 12.480 1.665 0.599 0.805 1.000 0.889 CB 1.198 X: 10 18.697 1.810 1.209 0.751 0.889 0.889 CA 1.402 10 residues pruned to eliminate duplicates Y: 7 4.228 1.717 1.292 0.280 0.500 0.333 N 1.125 7 residues pruned to eliminate duplicates Z: 13 19.116 2.030 0.745 0.616 1.000 0.833 CB 1.395 15 residues pruned to eliminate duplicates Z: 15 10.511 1.802 0.635 0.355 0.857 0.571 CB 1.301 Z: 6 6.996 1.723 0.626 0.668 1.000 0.800 CB 0.956 10 residues pruned to eliminate duplicates Z: 7 14.723 2.115 0.570 0.566 1.000 0.667 CA 1.699 7 residues pruned to eliminate duplicates Z: 11 17.434 1.846 1.017 0.652 0.900 0.700 CB 1.427 Z: 12 15.297 1.940 0.970 0.408 0.909 0.727 CB 1.462 12 residues pruned to eliminate duplicates Z: 28 16.744 1.979 0.743 0.308 0.852 0.519 CB 1.356 28 residues pruned to eliminate duplicates Z: 16 18.198 2.104 0.773 0.341 0.867 0.467 CA 1.728 16 residues pruned to eliminate duplicates Z: 22 23.018 1.920 0.892 0.420 1.000 0.476 CB 1.502 22 residues pruned to eliminate duplicates Z: 7 12.786 1.929 0.947 0.607 0.833 0.667 O 1.507 Z: 8 5.650 1.199 0.733 0.772 1.000 0.286 CA 0.808 8 residues pruned to eliminate duplicates Z: 9 11.426 1.582 0.601 0.825 1.000 1.000 CB 1.204 10 residues pruned to eliminate duplicates Z: 6 3.599 1.231 0.601 0.677 0.800 0.800 O 0.867 6 residues pruned to eliminate duplicates Z: 34 27.198 2.042 0.949 0.363 0.939 0.485 CB 1.468 34 residues pruned to eliminate duplicates Z: 16 6.812 1.641 0.628 0.203 0.800 0.400 CB 1.171 13 residues pruned to eliminate duplicates Z: 41 24.620 2.002 0.735 0.388 0.825 0.550 CA 1.530 36 residues pruned to eliminate duplicates Z: 26 13.091 1.741 0.619 0.429 0.800 0.480 CB 1.249 17 residues pruned to eliminate duplicates Z: 9 11.130 1.780 0.685 0.514 0.875 0.625 CB 1.478 Z: 12 14.899 1.906 0.467 0.609 1.000 0.727 CA 1.449 13 residues pruned to eliminate duplicates Z: 7 3.372 1.725 0.057 0.564 0.500 0.333 CB 1.418 7 residues pruned to eliminate duplicates Z: 6 7.747 1.653 0.652 0.707 0.800 0.400 CA 1.314 6 residues pruned to eliminate duplicates Z: 12 2.894 1.678 0.344 0.250 0.636 0.273 CB 0.811 Z: 8 2.821 1.718 0.874 0.657 1.000 0.714 CB 0.286 Z: 21 14.716 1.764 0.486 0.548 0.900 0.650 CB 1.330 21 residues pruned to eliminate duplicates Z: 14 16.097 1.868 0.961 0.496 0.846 0.615 CB 1.446 13 residues pruned to eliminate duplicates Z: 11 18.694 2.047 0.927 0.541 0.900 0.500 CA 1.600 11 residues pruned to eliminate duplicates Z: 31 25.135 2.077 0.923 0.357 0.933 0.633 CB 1.436 34 residues pruned to eliminate duplicates Z: 6 4.039 1.729 0.135 0.496 0.800 0.600 CB 1.155 Z: 17 19.014 2.094 0.786 0.494 0.812 0.562 CB 1.573 18 residues pruned to eliminate duplicates Z: 14 11.989 1.899 0.508 0.498 0.923 0.692 CB 1.260 14 residues pruned to eliminate duplicates Z: 6 5.639 1.850 0.033 0.501 0.800 0.600 CA 1.647 Z: 15 4.775 1.762 0.161 0.335 0.786 0.357 CB 0.951 Z: 15 7.914 1.609 0.370 0.412 0.857 0.500 CB 1.227 Z: 9 4.988 1.693 0.556 0.286 0.875 0.500 CB 0.973 Z: 12 13.433 1.738 0.785 0.474 0.909 0.636 N 1.474 12 residues pruned to eliminate duplicates Z: 14 10.111 1.685 0.808 0.425 0.769 0.462 CB 1.294 14 residues pruned to eliminate duplicates Z: 6 2.543 1.441 0.016 0.694 0.800 0.800 N 0.813 6 residues pruned to eliminate duplicates Z: 23 11.805 1.791 0.783 0.238 0.818 0.364 CB 1.305 23 residues pruned to eliminate duplicates Z: 10 9.540 1.753 1.130 0.449 0.667 0.444 O 1.346 10 residues pruned to eliminate duplicates Z: 10 12.758 1.921 0.809 0.424 0.889 0.333 N 1.490 8 residues pruned to eliminate duplicates Z: 26 13.551 1.736 0.451 0.479 0.920 0.600 CB 1.196 20 residues pruned to eliminate duplicates Z: 6 3.907 1.593 0.601 0.297 0.800 0.400 N 1.075 Z: 9 3.358 1.685 0.083 0.323 0.875 0.375 CB 0.903 Z: 26 11.709 1.913 0.519 0.293 0.800 0.280 CB 1.270 26 residues pruned to eliminate duplicates Z: 13 9.099 1.893 0.561 0.442 0.917 0.583 CB 1.030 13 residues pruned to eliminate duplicates Z: 17 7.292 1.459 0.894 0.351 0.812 0.375 CB 0.955 Z: 13 14.119 1.673 0.767 0.545 1.000 0.583 CB 1.320 13 residues pruned to eliminate duplicates Z: 28 17.629 1.820 0.680 0.495 0.852 0.630 CB 1.310 28 residues pruned to eliminate duplicates Z: 6 5.275 1.670 0.398 0.533 0.800 0.800 N 1.223 Z: 24 17.967 2.053 0.590 0.379 0.826 0.435 CB 1.580 24 residues pruned to eliminate duplicates Z: 13 4.043 1.640 0.473 0.190 0.667 0.417 CB 1.051 13 residues pruned to eliminate duplicates Z: 19 18.272 1.832 0.971 0.564 0.833 0.556 CB 1.346 15 residues pruned to eliminate duplicates Z: 10 7.088 1.705 1.004 0.267 0.667 0.556 CB 1.352 Z: 6 6.893 1.882 0.591 0.440 0.800 0.800 CA 1.370 6 residues pruned to eliminate duplicates Z: 7 6.251 1.678 0.543 0.693 0.667 0.333 CA 1.239 7 residues pruned to eliminate duplicates Z: 32 21.367 1.942 0.681 0.397 0.935 0.548 CB 1.401 20 residues pruned to eliminate duplicates Z: 10 3.001 1.589 -0.025 0.387 0.778 0.444 CA 0.936 10 residues pruned to eliminate duplicates Z: 7 5.613 1.873 0.098 0.463 1.000 0.500 CB 1.157 Z: 25 16.186 1.869 0.515 0.534 0.833 0.542 CB 1.354 25 residues pruned to eliminate duplicates Z: 18 13.650 1.773 0.468 0.530 0.941 0.529 CB 1.313 18 residues pruned to eliminate duplicates Z: 29 14.581 1.851 0.998 0.273 0.786 0.500 CB 1.226 29 residues pruned to eliminate duplicates Z: 11 6.284 1.657 0.723 0.565 0.800 0.600 CB 0.817 11 residues pruned to eliminate duplicates Z: 12 4.118 1.805 0.426 0.200 0.727 0.273 CB 0.948 11 residues pruned to eliminate duplicates Z: 11 11.106 1.517 0.489 0.806 1.000 0.900 CA 1.190 11 residues pruned to eliminate duplicates 6 0.163 1.646 -0.027 0.288 1.000 0.400 CB 0.058 ? Z: 20 13.799 1.939 0.483 0.355 0.789 0.579 CB 1.632 20 residues pruned to eliminate duplicates Z: 6 7.770 1.674 0.842 0.691 1.000 0.800 CB 0.946 7 residues pruned to eliminate duplicates Z: 37 23.284 1.845 0.763 0.430 0.889 0.528 CB 1.443 39 residues pruned to eliminate duplicates Z: 14 18.832 1.947 0.980 0.575 0.923 0.692 CB 1.365 15 residues pruned to eliminate duplicates Z: 7 5.586 1.583 0.621 0.707 1.000 0.833 CB 0.737 Z: 19 13.688 1.769 0.591 0.607 0.889 0.722 CB 1.165 18 residues pruned to eliminate duplicates Z: 13 15.368 1.887 1.081 0.502 0.917 0.833 CB 1.230 13 residues pruned to eliminate duplicates Z: 8 2.568 1.021 0.297 0.816 1.000 0.429 C 0.557 Z: 11 19.033 1.831 0.728 0.775 1.000 0.800 CB 1.493 11 residues pruned to eliminate duplicates Z: 10 11.893 1.707 0.580 0.640 1.000 0.778 CA 1.289 10 residues pruned to eliminate duplicates Z: 10 3.777 1.592 0.203 0.370 0.778 0.556 CB 0.972 Z: 11 20.879 1.953 1.137 0.537 1.000 0.800 CB 1.525 11 residues pruned to eliminate duplicates Z: 11 2.903 1.754 0.130 0.341 0.700 0.600 CB 0.787 11 residues pruned to eliminate duplicates Z: 13 4.817 1.582 0.443 0.228 0.750 0.583 CB 1.115 Z: 30 25.275 1.971 0.780 0.537 0.931 0.690 CB 1.386 30 residues pruned to eliminate duplicates Z: 26 15.898 1.814 0.809 0.451 0.760 0.600 CB 1.341 26 residues pruned to eliminate duplicates Z: 6 4.082 1.321 0.614 0.656 0.800 0.800 O 0.926 6 residues pruned to eliminate duplicates Z: 8 4.136 1.836 0.443 0.256 0.571 0.429 N 1.366 Z: 10 14.353 1.647 0.537 0.862 1.000 0.667 O 1.388 16 residues pruned to eliminate duplicates Z: 7 2.435 1.480 0.056 0.249 0.833 0.500 C 1.018 Z: 7 2.785 1.599 0.085 0.313 0.667 0.500 CB 1.209 Z: 9 2.652 1.578 0.350 0.303 0.750 0.375 CB 0.731 9 residues pruned to eliminate duplicates Z: 41 29.095 2.019 0.853 0.449 0.850 0.550 CB 1.526 41 residues pruned to eliminate duplicates Z: 6 4.797 1.641 0.174 0.489 1.000 0.600 N 1.126 Z: 8 5.144 1.285 0.560 0.697 0.857 0.714 CA 0.945 Z: 18 12.065 1.763 0.309 0.542 0.882 0.647 CA 1.378 18 residues pruned to eliminate duplicates Z: 28 19.091 1.877 0.605 0.542 0.815 0.593 CB 1.436 28 residues pruned to eliminate duplicates Z: 12 3.731 1.475 0.574 0.277 0.636 0.273 C 0.980 Z: 11 16.674 2.021 0.785 0.542 1.000 0.700 CB 1.403 11 residues pruned to eliminate duplicates Z: 7 3.062 1.677 0.169 0.539 0.833 0.500 CB 0.736 6 residues pruned to eliminate duplicates Z: 19 9.816 1.766 0.717 0.277 0.889 0.500 CB 1.104 19 residues pruned to eliminate duplicates Z: 11 12.176 1.991 0.570 0.500 0.900 0.500 CB 1.369 11 residues pruned to eliminate duplicates Z: 14 13.084 1.796 0.556 0.525 0.923 0.692 CB 1.373 14 residues pruned to eliminate duplicates Z: 45 21.854 1.928 0.722 0.333 0.864 0.500 CB 1.379 45 residues pruned to eliminate duplicates Z: 12 9.933 1.802 0.542 0.426 0.818 0.727 CB 1.422 12 residues pruned to eliminate duplicates Z: 9 4.190 1.368 0.539 0.512 0.750 0.500 CB 0.927 Z: 9 8.649 1.699 0.864 0.652 0.875 0.750 CB 0.957 Z: 12 10.007 1.786 0.884 0.428 0.727 0.545 CB 1.328 10 residues pruned to eliminate duplicates Z: 9 12.335 1.915 0.896 0.255 1.000 0.375 CA 1.590 9 residues pruned to eliminate duplicates Z: 41 20.584 1.862 0.697 0.435 0.850 0.600 CB 1.296 41 residues pruned to eliminate duplicates Z: 10 7.246 1.764 0.519 0.374 0.667 0.444 O 1.548 10 residues pruned to eliminate duplicates Z: 6 6.941 1.518 0.363 0.797 1.000 0.800 CA 1.157 6 1.507 1.305 0.051 0.316 0.800 0.600 CA 0.752 ? 6 1.854 1.635 0.294 0.295 0.600 0.600 CB 0.822 ? Z: 7 2.361 1.363 0.160 0.348 0.667 0.667 CB 1.079 Z: 13 19.588 1.825 1.195 0.593 0.917 0.750 CB 1.409 13 residues pruned to eliminate duplicates Z: 6 2.471 1.415 0.449 0.493 0.600 0.600 CB 0.905 Z: 6 4.206 1.436 1.307 0.293 0.800 0.600 C 0.895 Z: 10 15.937 1.845 0.575 0.739 1.000 0.778 CA 1.475 10 residues pruned to eliminate duplicates Z: 6 2.342 1.403 0.672 0.100 0.800 0.400 CB 0.930 Z: 16 13.553 1.802 0.679 0.381 0.933 0.667 CB 1.406 16 residues pruned to eliminate duplicates Z: 7 2.919 1.491 0.218 0.433 1.000 0.500 CB 0.703 Z: 7 5.956 1.617 0.329 0.571 1.000 0.667 CB 1.057 Z: 13 14.780 1.882 0.887 0.565 0.833 0.750 CB 1.354 13 residues pruned to eliminate duplicates Z: 7 8.106 1.580 0.472 0.748 1.000 0.500 CA 1.140 7 residues pruned to eliminate duplicates Z: 11 4.111 1.654 0.626 0.250 0.700 0.500 CB 0.921 12 residues pruned to eliminate duplicates Z: 8 7.245 1.687 0.389 0.609 0.857 0.714 O 1.229 8 residues pruned to eliminate duplicates Z: 8 7.814 1.670 0.926 0.451 1.000 0.571 CB 0.965 8 residues pruned to eliminate duplicates Z: 12 14.718 1.939 0.574 0.672 0.909 0.909 CB 1.365 12 residues pruned to eliminate duplicates 7 1.440 1.448 0.151 0.250 0.500 0.333 CB 0.940 ? Z: 29 24.768 1.936 0.854 0.487 0.857 0.464 CB 1.541 29 residues pruned to eliminate duplicates Z: 11 6.175 1.443 0.577 0.602 1.000 0.800 CA 0.779 10 residues pruned to eliminate duplicates Z: 14 11.168 1.694 0.807 0.416 0.846 0.462 CA 1.306 Z: 21 10.739 1.677 0.501 0.398 0.900 0.450 CB 1.181 20 residues pruned to eliminate duplicates Z: 31 20.704 1.927 0.769 0.447 0.800 0.533 CB 1.463 33 residues pruned to eliminate duplicates Z: 17 10.925 1.867 0.458 0.457 0.812 0.625 CB 1.291 17 residues pruned to eliminate duplicates Z: 25 19.918 1.873 0.659 0.544 0.875 0.625 CB 1.432 25 residues pruned to eliminate duplicates Z: 8 9.411 1.864 0.558 0.743 0.857 0.429 CB 1.150 8 residues pruned to eliminate duplicates Z: 21 14.786 2.000 0.561 0.335 0.850 0.500 CB 1.491 21 residues pruned to eliminate duplicates Z: 11 12.473 1.527 0.838 0.751 1.000 0.500 CB 1.124 11 residues pruned to eliminate duplicates Z: 6 5.210 1.752 0.436 0.491 0.800 0.400 CB 1.168 6 residues pruned to eliminate duplicates Z: 14 6.878 1.590 0.582 0.394 0.769 0.462 CA 1.102 14 residues pruned to eliminate duplicates Z: 10 5.286 1.717 0.355 0.361 0.778 0.556 CB 1.131 Z: 8 7.241 1.701 0.794 0.461 0.714 0.429 N 1.306 Z: 13 3.722 1.490 0.383 0.246 0.750 0.500 CB 0.932 Z: 11 7.201 1.688 0.758 0.349 0.900 0.700 CB 1.004 11 residues pruned to eliminate duplicates Z: 21 12.171 1.787 0.703 0.420 0.800 0.550 CB 1.216 21 residues pruned to eliminate duplicates Z: 39 30.439 1.999 0.790 0.490 0.921 0.500 CB 1.514 39 residues pruned to eliminate duplicates Z: 12 2.372 1.385 0.635 0.241 0.636 0.182 CB 0.670 Z: 7 7.627 1.455 0.825 0.779 0.833 0.667 CB 1.100 Z: 11 6.012 1.883 0.441 0.310 0.800 0.500 CB 1.081 11 residues pruned to eliminate duplicates Z: 6 3.711 1.546 0.354 0.629 0.800 0.800 CA 0.878 Z: 6 9.275 1.771 1.186 0.515 0.800 0.600 O 1.319 Z: 9 2.860 1.300 0.468 0.479 0.750 0.500 CB 0.722 Z: 7 5.970 1.305 1.033 0.734 1.000 0.500 CA 0.744 Z: 12 5.826 1.498 0.611 0.352 0.727 0.636 CA 1.174 12 residues pruned to eliminate duplicates Z: 6 4.071 1.686 0.607 0.673 0.800 0.800 N 0.716 6 residues pruned to eliminate duplicates Z: 7 4.572 1.413 0.450 0.511 0.833 0.500 O 1.082 7 residues pruned to eliminate duplicates Z: 7 3.379 1.663 0.067 0.416 0.667 0.500 CB 1.273 Z: 22 15.831 1.972 0.809 0.338 0.857 0.429 CB 1.348 22 residues pruned to eliminate duplicates Z: 7 4.169 1.434 0.364 0.249 1.000 0.333 CB 1.161 Z: 19 9.647 1.734 0.671 0.297 0.889 0.500 CB 1.108 19 residues pruned to eliminate duplicates Z: 8 2.184 1.645 0.050 0.182 0.714 0.571 CA 0.980 8 residues pruned to eliminate duplicates Z: 9 6.722 1.699 0.559 0.338 0.750 0.625 O 1.428 9 residues pruned to eliminate duplicates Z: 7 4.262 1.498 0.606 0.486 0.667 0.500 CA 1.101 7 residues pruned to eliminate duplicates Z: 7 4.020 1.733 0.142 0.394 0.833 0.667 CA 1.114 Z: 6 2.262 1.149 0.724 0.490 0.800 0.800 CA 0.645 Z: 6 8.944 1.766 0.805 0.830 1.000 0.800 CA 0.944 7 residues pruned to eliminate duplicates Z: 11 11.032 1.699 0.663 0.556 0.900 0.700 N 1.299 Z: 6 4.944 1.739 -0.041 0.870 1.000 1.000 CB 0.968 3 residues pruned to eliminate duplicates Z: 16 14.196 1.800 0.903 0.418 1.000 0.600 CB 1.166 17 residues pruned to eliminate duplicates Z: 6 3.157 1.412 0.492 0.648 0.800 0.800 CB 0.730 Z: 8 7.851 1.690 0.706 0.612 0.714 0.714 CA 1.296 Z: 8 3.964 1.676 0.225 0.429 0.714 0.429 CA 1.100 8 residues pruned to eliminate duplicates Z: 10 4.110 1.539 0.274 0.324 0.778 0.333 CB 1.090 7 residues pruned to eliminate duplicates Z: 6 4.954 1.579 0.610 0.440 0.800 0.400 O 1.159 6 residues pruned to eliminate duplicates Z: 7 4.183 1.722 -0.108 0.717 1.000 0.833 CB 0.914 6 residues pruned to eliminate duplicates Z: 41 25.290 1.955 0.996 0.366 0.850 0.425 CB 1.392 41 residues pruned to eliminate duplicates Z: 13 21.418 2.096 0.770 0.609 1.000 0.917 CB 1.502 13 residues pruned to eliminate duplicates Z: 11 2.616 1.512 0.213 0.223 0.800 0.300 CB 0.780 Z: 6 2.451 1.445 0.682 0.396 1.000 0.600 CB 0.503 Z: 7 7.081 1.865 0.784 0.389 0.667 0.500 CA 1.466 7 residues pruned to eliminate duplicates 269 residues left after pruning, divided into chains as follows: A: 8 B: 26 C: 57 D: 17 E: 43 F: 32 G: 70 H: 16 CC for partial structure against native data = 36.03 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.646, Connect. = 0.762 for dens.mod. cycle 1 = 0.300, Contrast = 0.749, Connect. = 0.783 for dens.mod. cycle 2 = 0.300, Contrast = 0.910, Connect. = 0.806 for dens.mod. cycle 3 = 0.300, Contrast = 0.938, Connect. = 0.807 for dens.mod. cycle 4 = 0.300, Contrast = 0.960, Connect. = 0.808 for dens.mod. cycle 5 = 0.300, Contrast = 0.969, Connect. = 0.810 for dens.mod. cycle 6 = 0.300, Contrast = 0.976, Connect. = 0.811 for dens.mod. cycle 7 = 0.300, Contrast = 0.978, Connect. = 0.812 for dens.mod. cycle 8 = 0.300, Contrast = 0.981, Connect. = 0.813 for dens.mod. cycle 9 = 0.300, Contrast = 0.980, Connect. = 0.814 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1829 peaks > 0.5 sigma used to seed fragment search Space for about 622 unique residues taking solvent into account 416 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 52 35.791 2.163 0.764 0.417 0.941 0.588 CB 1.522 B: 14 21.814 2.190 1.019 0.554 0.769 0.538 CB 1.687 C: 7 13.843 2.107 0.280 0.729 1.000 0.667 N 1.705 7 residues pruned to eliminate duplicates D: 61 42.481 2.182 0.726 0.443 0.917 0.533 CB 1.685 14 residues pruned to eliminate duplicates E: 31 33.088 2.201 0.914 0.444 1.000 0.633 CB 1.520 F: 64 37.735 2.214 0.639 0.435 0.873 0.571 CA 1.605 47 residues pruned to eliminate duplicates G: 42 26.775 2.154 0.605 0.407 0.902 0.610 CB 1.479 45 residues pruned to eliminate duplicates H: 8 6.519 1.517 0.447 0.643 0.857 0.714 N 1.146 I: 11 10.251 1.921 0.643 0.336 0.900 0.800 CB 1.366 J: 6 9.904 1.734 0.655 0.752 1.000 0.400 CA 1.234 5 residues pruned to eliminate duplicates K: 18 26.878 2.176 1.121 0.503 0.882 0.706 CB 1.595 L: 47 35.257 2.178 0.737 0.489 0.826 0.522 CB 1.682 47 residues pruned to eliminate duplicates M: 73 51.121 2.200 0.924 0.456 0.903 0.542 CB 1.649 69 residues pruned to eliminate duplicates N: 63 35.890 2.177 0.744 0.402 0.855 0.597 CB 1.556 46 residues pruned to eliminate duplicates O: 16 22.042 2.066 0.916 0.551 0.867 0.733 CB 1.578 16 residues pruned to eliminate duplicates P: 18 21.198 1.999 0.853 0.417 1.000 0.765 CB 1.513 Q: 35 32.572 2.171 0.768 0.496 0.941 0.588 CB 1.552 17 residues pruned to eliminate duplicates R: 7 11.589 1.791 0.720 0.637 1.000 0.833 CA 1.351 7 residues pruned to eliminate duplicates S: 8 9.574 1.955 0.291 0.800 0.714 0.714 N 1.544 8 residues pruned to eliminate duplicates T: 15 20.311 2.060 0.631 0.564 0.929 0.714 CB 1.636 15 residues pruned to eliminate duplicates U: 80 44.483 2.117 0.803 0.450 0.911 0.544 CB 1.514 78 residues pruned to eliminate duplicates V: 20 18.678 1.870 0.962 0.418 0.842 0.474 CA 1.511 20 residues pruned to eliminate duplicates W: 6 2.041 1.355 0.273 0.678 0.800 0.800 N 0.561 6 residues pruned to eliminate duplicates X: 14 12.540 1.809 0.681 0.416 0.923 0.615 CB 1.352 Y: 93 41.914 2.121 0.694 0.417 0.848 0.554 CB 1.565 64 residues pruned to eliminate duplicates Z: 89 47.978 2.219 0.714 0.424 0.864 0.477 CB 1.686 89 residues pruned to eliminate duplicates Z: 19 25.632 2.132 0.993 0.467 1.000 0.667 CB 1.470 19 residues pruned to eliminate duplicates Z: 40 32.643 2.103 0.750 0.509 0.923 0.564 CB 1.526 40 residues pruned to eliminate duplicates Z: 85 51.473 2.183 0.909 0.460 0.881 0.536 CB 1.593 85 residues pruned to eliminate duplicates Z: 19 17.225 1.970 0.725 0.345 0.944 0.556 CB 1.498 19 residues pruned to eliminate duplicates Z: 56 34.281 2.221 0.720 0.374 0.855 0.545 CB 1.620 56 residues pruned to eliminate duplicates Z: 26 26.819 2.347 0.775 0.369 0.880 0.520 CB 1.683 26 residues pruned to eliminate duplicates Z: 6 4.025 2.013 0.238 0.466 0.800 0.600 CB 0.934 Z: 15 9.402 2.035 0.653 0.311 0.643 0.286 CB 1.433 15 residues pruned to eliminate duplicates Z: 108 50.331 2.194 0.767 0.406 0.832 0.579 CB 1.666 108 residues pruned to eliminate duplicates Z: 41 33.501 2.145 0.761 0.472 0.925 0.650 CB 1.560 41 residues pruned to eliminate duplicates Z: 17 23.098 2.218 0.851 0.485 0.875 0.562 CB 1.632 17 residues pruned to eliminate duplicates Z: 52 35.121 2.226 0.793 0.388 0.902 0.588 CB 1.538 52 residues pruned to eliminate duplicates Z: 8 15.049 1.997 1.553 0.584 0.714 0.714 N 1.440 Z: 32 32.426 2.059 0.932 0.488 0.935 0.613 CB 1.584 31 residues pruned to eliminate duplicates Z: 62 42.227 2.218 0.825 0.392 0.934 0.623 CB 1.603 62 residues pruned to eliminate duplicates Z: 6 6.002 1.724 1.019 0.584 0.600 0.600 CA 1.186 6 residues pruned to eliminate duplicates Z: 10 19.731 1.974 0.943 0.732 1.000 0.667 CB 1.393 10 residues pruned to eliminate duplicates Z: 15 15.554 2.049 0.553 0.483 0.857 0.643 CB 1.551 15 residues pruned to eliminate duplicates Z: 11 17.300 1.888 0.808 0.737 1.000 0.800 CA 1.295 11 residues pruned to eliminate duplicates Z: 7 7.363 1.656 0.736 0.730 0.833 0.667 CA 1.020 7 residues pruned to eliminate duplicates Z: 37 27.939 2.150 0.771 0.417 0.889 0.639 CB 1.501 37 residues pruned to eliminate duplicates Z: 31 29.819 2.159 1.010 0.482 0.900 0.667 CB 1.419 31 residues pruned to eliminate duplicates Z: 91 47.349 2.221 0.670 0.425 0.878 0.589 CB 1.658 91 residues pruned to eliminate duplicates Z: 82 50.307 2.179 0.731 0.462 0.926 0.519 CB 1.663 82 residues pruned to eliminate duplicates Z: 9 6.916 1.938 0.668 0.446 0.750 0.625 CB 1.066 Z: 106 56.702 2.213 0.768 0.429 0.914 0.571 CA 1.666 106 residues pruned to eliminate duplicates Z: 11 13.546 1.896 0.745 0.676 0.900 0.800 CA 1.224 11 residues pruned to eliminate duplicates Z: 55 42.209 2.267 0.852 0.448 0.870 0.556 CB 1.659 55 residues pruned to eliminate duplicates Z: 11 17.440 1.751 0.922 0.847 1.000 0.900 CB 1.217 11 residues pruned to eliminate duplicates Z: 20 13.383 1.902 0.721 0.273 0.842 0.579 CA 1.441 20 residues pruned to eliminate duplicates Z: 10 15.267 2.036 0.292 0.799 1.000 1.000 CA 1.490 10 residues pruned to eliminate duplicates Z: 7 8.299 1.518 0.805 0.854 0.833 0.667 CA 1.096 7 residues pruned to eliminate duplicates Z: 61 43.695 2.175 0.775 0.457 0.900 0.567 CB 1.696 61 residues pruned to eliminate duplicates Z: 38 26.917 2.241 0.729 0.332 0.865 0.486 CA 1.587 38 residues pruned to eliminate duplicates Z: 30 29.568 2.104 0.956 0.477 0.862 0.586 CB 1.584 30 residues pruned to eliminate duplicates Z: 35 26.261 2.130 0.860 0.404 0.824 0.500 CB 1.527 35 residues pruned to eliminate duplicates Z: 46 26.250 2.066 0.604 0.414 0.911 0.556 CB 1.418 46 residues pruned to eliminate duplicates Z: 71 59.501 2.229 1.040 0.481 0.943 0.571 CA 1.692 71 residues pruned to eliminate duplicates Z: 37 34.899 2.284 0.906 0.441 0.861 0.583 CB 1.648 38 residues pruned to eliminate duplicates Z: 7 12.338 1.696 0.839 0.774 1.000 0.500 CA 1.268 7 residues pruned to eliminate duplicates Z: 7 10.556 1.967 0.218 0.880 0.833 0.833 N 1.565 7 residues pruned to eliminate duplicates Z: 44 33.729 2.126 0.839 0.476 0.884 0.628 CB 1.525 44 residues pruned to eliminate duplicates Z: 21 27.489 2.165 1.018 0.436 0.950 0.550 CA 1.582 21 residues pruned to eliminate duplicates Z: 34 26.542 2.072 0.624 0.497 0.879 0.515 CB 1.567 34 residues pruned to eliminate duplicates Z: 32 18.954 1.981 0.683 0.426 0.839 0.581 CB 1.316 32 residues pruned to eliminate duplicates Z: 79 45.662 2.269 0.807 0.405 0.859 0.538 CA 1.622 79 residues pruned to eliminate duplicates Z: 61 42.953 2.247 0.772 0.438 0.900 0.600 CB 1.650 61 residues pruned to eliminate duplicates Z: 29 21.297 2.049 0.662 0.319 0.893 0.571 CB 1.616 29 residues pruned to eliminate duplicates Z: 18 22.554 2.189 0.952 0.457 0.824 0.412 CB 1.625 18 residues pruned to eliminate duplicates Z: 8 23.190 2.196 0.766 0.860 1.000 0.857 CA 1.662 8 residues pruned to eliminate duplicates Z: 7 12.386 1.850 0.437 0.808 1.000 0.667 CA 1.455 7 residues pruned to eliminate duplicates Z: 32 25.184 2.296 0.719 0.331 0.871 0.548 CA 1.584 32 residues pruned to eliminate duplicates Z: 21 23.470 2.209 0.862 0.348 0.950 0.550 CA 1.584 21 residues pruned to eliminate duplicates Z: 71 38.000 2.206 0.657 0.398 0.871 0.514 CB 1.588 71 residues pruned to eliminate duplicates Z: 10 7.258 1.306 0.871 0.644 0.889 0.667 CB 0.973 Z: 55 40.183 2.167 0.762 0.469 0.889 0.574 CB 1.663 55 residues pruned to eliminate duplicates Z: 42 33.212 2.118 0.779 0.512 0.927 0.659 CB 1.467 42 residues pruned to eliminate duplicates Z: 7 3.286 2.024 1.269 0.403 0.500 0.500 CB 0.647 Z: 74 45.933 2.185 0.888 0.431 0.877 0.603 CB 1.596 74 residues pruned to eliminate duplicates Z: 19 24.258 2.063 0.621 0.614 1.000 0.667 CA 1.535 19 residues pruned to eliminate duplicates Z: 17 29.143 2.178 1.162 0.520 0.938 0.688 CA 1.618 29 residues pruned to eliminate duplicates Z: 13 12.507 2.006 0.699 0.491 0.833 0.500 CB 1.282 13 residues pruned to eliminate duplicates Z: 21 19.629 2.070 0.780 0.517 0.900 0.650 CB 1.302 21 residues pruned to eliminate duplicates Z: 8 7.851 1.936 0.520 0.545 0.857 0.714 CB 1.125 Z: 14 13.695 2.160 0.904 0.417 0.692 0.462 CA 1.454 14 residues pruned to eliminate duplicates Z: 19 14.532 1.894 0.763 0.385 0.889 0.667 CB 1.303 19 residues pruned to eliminate duplicates Z: 90 53.145 2.251 0.765 0.441 0.910 0.607 CA 1.655 90 residues pruned to eliminate duplicates Z: 10 10.621 1.886 0.320 0.557 1.000 0.778 CA 1.345 10 residues pruned to eliminate duplicates Z: 6 2.383 1.854 0.281 0.347 0.400 0.400 CB 1.324 Z: 93 45.133 2.132 0.767 0.391 0.924 0.576 CB 1.518 93 residues pruned to eliminate duplicates Z: 23 15.177 1.971 0.529 0.487 0.818 0.591 CB 1.330 23 residues pruned to eliminate duplicates Z: 7 6.464 1.910 0.001 0.594 0.833 0.333 CB 1.515 Z: 28 16.504 1.928 0.500 0.500 0.778 0.593 CB 1.412 27 residues pruned to eliminate duplicates Z: 43 27.599 2.236 0.633 0.306 0.857 0.571 CB 1.687 43 residues pruned to eliminate duplicates Z: 29 18.922 1.984 0.476 0.443 0.857 0.464 CB 1.509 29 residues pruned to eliminate duplicates Z: 45 35.350 2.081 0.806 0.496 0.886 0.477 CB 1.606 45 residues pruned to eliminate duplicates Z: 74 44.286 2.137 0.824 0.414 0.918 0.644 CB 1.585 74 residues pruned to eliminate duplicates Z: 21 20.177 2.004 0.688 0.498 0.950 0.600 CB 1.408 21 residues pruned to eliminate duplicates Z: 104 55.224 2.228 0.723 0.454 0.893 0.592 CB 1.664 104 residues pruned to eliminate duplicates Z: 10 5.108 1.766 0.649 0.300 0.778 0.333 CB 0.940 Z: 9 5.927 1.579 0.572 0.468 0.875 0.625 CB 0.997 9 residues pruned to eliminate duplicates Z: 28 23.438 2.084 0.592 0.508 0.889 0.630 CB 1.517 28 residues pruned to eliminate duplicates Z: 6 6.954 1.822 0.400 0.764 0.800 0.600 CA 1.206 Z: 6 5.349 1.623 0.285 0.665 1.000 0.800 C 0.985 Z: 17 20.545 2.063 0.761 0.454 1.000 0.562 CB 1.481 17 residues pruned to eliminate duplicates Z: 13 19.300 1.834 0.958 0.639 0.917 0.667 CA 1.486 Z: 14 9.912 1.830 0.408 0.503 0.846 0.692 CB 1.256 14 residues pruned to eliminate duplicates Z: 31 23.200 2.195 0.848 0.306 0.833 0.600 CB 1.554 31 residues pruned to eliminate duplicates Z: 6 7.387 1.777 0.522 0.692 0.800 0.800 CA 1.281 6 residues pruned to eliminate duplicates Z: 20 28.505 2.066 0.893 0.585 1.000 0.474 CB 1.542 20 residues pruned to eliminate duplicates Z: 28 17.590 1.973 0.258 0.553 0.889 0.593 CB 1.457 28 residues pruned to eliminate duplicates Z: 17 19.449 2.098 0.675 0.447 0.938 0.750 CB 1.558 17 residues pruned to eliminate duplicates Z: 26 15.477 2.015 0.388 0.493 0.760 0.560 CB 1.466 26 residues pruned to eliminate duplicates Z: 10 5.524 1.521 0.181 0.657 0.778 0.556 N 1.139 10 residues pruned to eliminate duplicates Z: 70 48.984 2.202 0.802 0.494 0.899 0.580 CA 1.664 70 residues pruned to eliminate duplicates Z: 14 6.871 1.689 0.396 0.415 0.846 0.462 CB 1.044 Z: 104 55.096 2.194 0.732 0.446 0.922 0.583 CB 1.637 104 residues pruned to eliminate duplicates Z: 71 37.895 2.090 0.787 0.463 0.886 0.600 CB 1.422 71 residues pruned to eliminate duplicates Z: 10 14.832 1.851 0.756 0.799 0.889 0.778 CA 1.318 10 residues pruned to eliminate duplicates Z: 8 6.155 1.694 0.133 0.569 1.000 0.571 CA 1.134 Z: 90 49.257 2.206 0.777 0.427 0.888 0.494 CA 1.619 90 residues pruned to eliminate duplicates Z: 9 6.501 1.721 0.560 0.473 0.750 0.375 CB 1.173 Z: 75 39.984 2.142 0.738 0.420 0.865 0.473 CB 1.570 75 residues pruned to eliminate duplicates Z: 149 56.370 2.149 0.639 0.433 0.912 0.588 CB 1.546 149 residues pruned to eliminate duplicates Z: 18 29.624 2.248 0.917 0.461 1.000 0.529 CA 1.735 24 residues pruned to eliminate duplicates Z: 31 15.506 1.946 0.537 0.447 0.833 0.533 CB 1.198 31 residues pruned to eliminate duplicates Z: 6 3.393 1.445 0.469 0.590 0.600 0.600 O 1.093 Z: 10 6.025 1.847 0.696 0.431 0.778 0.667 CB 0.885 Z: 17 31.751 2.242 0.981 0.546 1.000 0.562 CB 1.710 16 residues pruned to eliminate duplicates Z: 21 20.104 2.097 0.636 0.516 0.900 0.700 CB 1.433 21 residues pruned to eliminate duplicates Z: 11 15.203 1.867 0.569 0.767 1.000 0.900 CA 1.295 11 residues pruned to eliminate duplicates Z: 82 38.238 2.095 0.695 0.375 0.877 0.568 CB 1.560 82 residues pruned to eliminate duplicates Z: 10 11.044 1.960 0.656 0.456 0.778 0.556 CB 1.526 7 residues pruned to eliminate duplicates Z: 22 12.110 1.835 0.465 0.360 0.810 0.524 CB 1.413 22 residues pruned to eliminate duplicates Z: 48 36.439 2.265 0.782 0.424 0.872 0.638 CB 1.633 48 residues pruned to eliminate duplicates Z: 34 28.088 2.072 0.868 0.417 0.970 0.606 CB 1.421 34 residues pruned to eliminate duplicates 6 0.759 1.614 -0.292 0.474 1.000 0.800 CB 0.305 ? Z: 74 42.614 2.235 0.692 0.404 0.904 0.521 CA 1.615 74 residues pruned to eliminate duplicates Z: 16 13.407 1.981 1.161 0.343 0.667 0.467 CA 1.439 16 residues pruned to eliminate duplicates Z: 7 4.813 1.781 0.774 0.486 0.667 0.500 CB 0.946 Z: 10 13.711 1.953 0.879 0.766 0.889 0.444 CB 1.107 10 residues pruned to eliminate duplicates Z: 10 10.456 2.016 0.849 0.503 0.778 0.556 CB 1.199 10 residues pruned to eliminate duplicates Z: 7 4.648 1.727 0.716 0.256 0.667 0.500 O 1.270 7 residues pruned to eliminate duplicates Z: 8 10.164 1.672 0.561 0.810 1.000 0.857 CA 1.123 8 residues pruned to eliminate duplicates 6 1.018 1.421 0.357 0.335 0.800 0.400 CB 0.353 ? Z: 11 18.875 2.014 0.771 0.665 1.000 0.700 CB 1.435 11 residues pruned to eliminate duplicates Z: 28 18.718 1.892 0.688 0.473 0.889 0.519 CB 1.304 28 residues pruned to eliminate duplicates Z: 65 39.487 2.137 0.750 0.405 0.891 0.562 CA 1.637 65 residues pruned to eliminate duplicates Z: 52 32.731 2.045 0.706 0.462 0.922 0.529 CB 1.482 52 residues pruned to eliminate duplicates Z: 14 7.174 1.709 0.694 0.343 0.846 0.308 CB 0.963 7 residues pruned to eliminate duplicates Z: 75 44.520 2.107 0.754 0.523 0.905 0.622 CB 1.511 75 residues pruned to eliminate duplicates Z: 16 12.813 2.014 0.736 0.423 0.733 0.667 CB 1.398 16 residues pruned to eliminate duplicates Z: 8 5.547 2.037 -0.049 0.334 1.000 0.571 CB 1.298 8 residues pruned to eliminate duplicates Z: 12 7.043 1.806 0.587 0.401 0.636 0.636 N 1.293 Z: 90 47.553 2.210 0.741 0.434 0.876 0.539 CB 1.601 90 residues pruned to eliminate duplicates Z: 59 40.977 2.126 0.830 0.433 0.948 0.500 CA 1.562 59 residues pruned to eliminate duplicates Z: 14 8.400 1.641 0.585 0.313 0.846 0.385 CA 1.302 14 residues pruned to eliminate duplicates Z: 27 17.825 1.994 0.330 0.497 0.885 0.577 CA 1.494 27 residues pruned to eliminate duplicates Z: 7 5.261 1.790 0.485 0.558 0.667 0.333 CA 1.146 7 1.691 1.609 -0.029 0.273 0.833 0.500 CB 0.686 ? Z: 10 8.116 1.749 0.131 0.598 1.000 0.889 CB 1.245 10 residues pruned to eliminate duplicates Z: 8 6.890 1.663 0.762 0.606 0.714 0.429 CA 1.125 8 residues pruned to eliminate duplicates Z: 39 36.172 2.074 0.766 0.562 0.947 0.605 CA 1.593 39 residues pruned to eliminate duplicates Z: 107 46.079 2.097 0.721 0.411 0.896 0.566 CB 1.519 107 residues pruned to eliminate duplicates Z: 7 2.352 1.679 0.948 0.270 0.500 0.333 CB 0.762 Z: 76 33.811 2.088 0.650 0.354 0.840 0.547 CA 1.580 76 residues pruned to eliminate duplicates Z: 18 9.981 1.806 0.636 0.371 0.765 0.353 CB 1.229 Z: 7 13.209 1.789 0.797 0.683 1.000 0.500 N 1.418 7 residues pruned to eliminate duplicates Z: 19 13.320 1.851 0.488 0.437 0.833 0.500 CB 1.460 19 residues pruned to eliminate duplicates Z: 38 23.272 1.967 0.736 0.412 0.865 0.378 CB 1.420 38 residues pruned to eliminate duplicates Z: 15 7.633 1.962 0.320 0.249 0.929 0.500 CB 1.132 15 residues pruned to eliminate duplicates Z: 39 34.086 2.231 0.912 0.442 0.842 0.526 CA 1.634 39 residues pruned to eliminate duplicates Z: 11 5.996 1.714 0.144 0.500 0.900 0.600 CB 1.075 11 residues pruned to eliminate duplicates Z: 16 6.878 1.671 0.799 0.282 0.667 0.467 CB 1.134 Z: 15 5.741 1.752 0.240 0.342 0.786 0.571 CB 1.067 Z: 63 38.464 2.192 0.766 0.399 0.887 0.500 CB 1.582 63 residues pruned to eliminate duplicates Z: 28 23.312 2.036 1.009 0.451 0.852 0.630 CB 1.353 37 residues pruned to eliminate duplicates Z: 10 4.264 1.754 0.550 0.222 0.667 0.333 CB 1.087 Z: 7 5.538 1.570 0.661 0.274 0.833 0.500 N 1.343 Z: 9 3.492 1.721 0.196 0.235 0.625 0.375 CA 1.306 Z: 22 16.606 1.816 0.872 0.431 0.857 0.476 CB 1.335 35 residues pruned to eliminate duplicates Z: 11 19.815 1.797 1.050 0.785 1.000 0.800 CB 1.323 11 residues pruned to eliminate duplicates Z: 7 5.207 1.722 0.335 0.499 0.833 0.667 CB 1.110 6 residues pruned to eliminate duplicates Z: 18 28.085 2.285 1.137 0.464 0.941 0.706 CA 1.537 18 residues pruned to eliminate duplicates Z: 59 40.524 2.166 0.740 0.446 0.931 0.586 CA 1.603 59 residues pruned to eliminate duplicates Z: 11 13.502 1.834 0.813 0.593 0.900 0.600 CB 1.305 Z: 18 18.759 2.001 0.667 0.407 0.941 0.765 CB 1.599 18 residues pruned to eliminate duplicates Z: 21 17.614 1.664 0.986 0.495 0.900 0.500 N 1.331 21 residues pruned to eliminate duplicates Z: 91 49.528 2.230 0.685 0.430 0.911 0.556 CA 1.641 91 residues pruned to eliminate duplicates Z: 17 8.667 1.734 0.531 0.287 0.812 0.375 CB 1.275 17 residues pruned to eliminate duplicates Z: 17 19.808 2.035 0.845 0.383 1.000 0.688 CB 1.494 17 residues pruned to eliminate duplicates Z: 18 23.885 2.054 1.008 0.550 0.882 0.529 CB 1.515 18 residues pruned to eliminate duplicates Z: 9 9.310 1.879 0.553 0.486 0.875 0.500 CB 1.307 Z: 50 35.412 2.142 0.654 0.486 0.878 0.612 CB 1.650 50 residues pruned to eliminate duplicates Z: 26 32.995 2.261 0.818 0.525 0.920 0.640 CB 1.704 26 residues pruned to eliminate duplicates Z: 64 35.994 2.163 0.733 0.416 0.857 0.508 CB 1.541 64 residues pruned to eliminate duplicates Z: 46 32.962 2.161 0.596 0.463 0.889 0.578 CA 1.664 46 residues pruned to eliminate duplicates Z: 46 29.869 2.097 0.705 0.434 0.867 0.533 CB 1.539 46 residues pruned to eliminate duplicates 6 1.918 1.500 0.295 0.215 1.000 0.400 CB 0.618 ? Z: 10 6.945 1.520 0.484 0.490 0.889 0.667 N 1.166 Z: 9 15.449 1.959 0.599 0.887 0.875 0.875 CB 1.437 9 residues pruned to eliminate duplicates Z: 28 17.502 1.930 0.558 0.463 0.852 0.556 CB 1.366 28 residues pruned to eliminate duplicates Z: 18 29.004 2.042 0.867 0.661 1.000 0.706 CA 1.589 18 residues pruned to eliminate duplicates Z: 9 6.961 1.545 0.316 0.691 0.875 0.500 CB 1.161 9 residues pruned to eliminate duplicates Z: 6 7.629 1.678 0.582 0.596 1.000 0.600 O 1.173 6 residues pruned to eliminate duplicates Z: 29 18.257 2.180 0.663 0.315 0.821 0.536 CB 1.421 29 residues pruned to eliminate duplicates Z: 97 49.653 2.203 0.745 0.438 0.896 0.552 CB 1.568 97 residues pruned to eliminate duplicates Z: 6 3.739 1.294 0.273 0.857 0.800 0.800 CB 0.935 Z: 14 7.850 1.814 0.405 0.360 0.846 0.385 CB 1.175 14 residues pruned to eliminate duplicates Z: 59 43.210 2.196 0.904 0.435 0.879 0.655 CB 1.650 59 residues pruned to eliminate duplicates Z: 10 7.726 1.852 0.265 0.628 0.889 0.667 CB 1.096 31 residues pruned to eliminate duplicates Z: 26 16.706 2.058 0.175 0.519 0.880 0.440 CB 1.542 26 residues pruned to eliminate duplicates Z: 17 18.224 2.046 0.632 0.423 0.938 0.750 CB 1.576 17 residues pruned to eliminate duplicates Z: 43 19.056 1.962 0.533 0.418 0.857 0.571 CB 1.242 46 residues pruned to eliminate duplicates Z: 83 43.992 2.109 0.814 0.385 0.890 0.573 CB 1.611 83 residues pruned to eliminate duplicates Z: 6 9.581 1.756 0.438 0.823 1.000 1.000 CA 1.282 6 residues pruned to eliminate duplicates Z: 14 4.940 1.723 0.466 0.358 0.769 0.308 CB 0.821 6 1.569 1.415 -0.001 0.514 0.600 0.200 CB 0.816 ? Z: 7 6.921 1.619 0.400 0.569 1.000 0.500 CB 1.166 7 residues pruned to eliminate duplicates Z: 14 14.769 1.968 0.801 0.405 0.846 0.769 CA 1.509 14 residues pruned to eliminate duplicates Z: 35 33.796 2.102 1.001 0.499 0.912 0.647 CB 1.513 35 residues pruned to eliminate duplicates Z: 10 3.688 1.661 0.368 0.366 0.667 0.444 CB 0.937 Z: 90 47.440 2.178 0.712 0.410 0.876 0.573 CB 1.691 90 residues pruned to eliminate duplicates Z: 31 28.294 2.069 0.924 0.484 0.800 0.533 CB 1.649 31 residues pruned to eliminate duplicates Z: 73 39.516 2.153 0.783 0.416 0.861 0.514 CB 1.538 73 residues pruned to eliminate duplicates Z: 25 18.133 2.224 0.612 0.347 0.750 0.500 CA 1.625 25 residues pruned to eliminate duplicates Z: 60 33.723 2.127 0.943 0.352 0.814 0.492 CB 1.533 60 residues pruned to eliminate duplicates Z: 7 2.944 1.447 0.309 0.249 0.667 0.333 N 1.270 Z: 7 6.048 1.838 0.294 0.382 1.000 0.667 CB 1.177 10 residues pruned to eliminate duplicates Z: 6 2.365 1.772 0.512 0.189 0.800 0.400 CB 0.716 Z: 8 5.578 1.747 0.561 0.331 0.857 0.714 CB 1.085 8 residues pruned to eliminate duplicates Z: 7 2.322 1.510 -0.103 0.518 0.833 0.667 CB 0.825 Z: 6 5.105 1.677 0.244 0.530 0.800 0.600 O 1.328 Z: 8 5.321 1.568 0.484 0.361 0.857 0.571 CB 1.172 8 residues pruned to eliminate duplicates Z: 11 22.170 1.796 1.121 0.814 1.000 0.900 CB 1.400 11 residues pruned to eliminate duplicates Z: 90 49.686 2.247 0.661 0.427 0.899 0.607 CB 1.694 90 residues pruned to eliminate duplicates Z: 66 33.641 2.019 0.767 0.372 0.846 0.538 CB 1.585 66 residues pruned to eliminate duplicates Z: 12 4.775 1.543 0.350 0.341 0.727 0.455 CA 1.131 Z: 29 26.932 2.094 0.798 0.402 0.893 0.643 CB 1.680 29 residues pruned to eliminate duplicates Z: 16 10.463 1.747 0.631 0.449 0.733 0.533 CB 1.362 8 residues pruned to eliminate duplicates Z: 45 30.083 2.116 0.766 0.402 0.932 0.705 CB 1.443 54 residues pruned to eliminate duplicates Z: 7 4.644 1.839 0.167 0.558 0.833 0.833 CB 1.002 7 residues pruned to eliminate duplicates Z: 7 6.097 1.519 0.772 0.562 0.833 0.667 CA 1.046 Z: 59 42.047 2.286 0.782 0.365 0.914 0.534 CA 1.715 59 residues pruned to eliminate duplicates Z: 35 31.386 2.129 0.909 0.445 0.971 0.500 CB 1.444 35 residues pruned to eliminate duplicates Z: 6 3.315 1.864 0.600 0.786 0.800 0.400 CB 0.483 6 residues pruned to eliminate duplicates Z: 19 5.743 1.560 0.537 0.295 0.722 0.222 CB 0.983 19 residues pruned to eliminate duplicates Z: 56 37.162 2.044 0.749 0.460 0.927 0.527 CB 1.574 56 residues pruned to eliminate duplicates Z: 9 7.474 1.468 0.650 0.807 0.875 0.625 CA 0.954 9 residues pruned to eliminate duplicates Z: 12 15.991 2.108 0.908 0.395 0.909 0.636 CB 1.473 12 residues pruned to eliminate duplicates Z: 7 7.980 1.788 0.842 0.568 0.833 0.500 CA 1.112 7 residues pruned to eliminate duplicates Z: 11 9.362 1.669 0.420 0.530 1.000 0.600 CB 1.213 11 residues pruned to eliminate duplicates Z: 6 4.327 1.666 0.648 0.306 0.800 0.400 CB 1.094 Z: 9 8.374 1.630 0.787 0.545 0.875 0.750 CB 1.112 10 residues pruned to eliminate duplicates Z: 19 12.478 1.956 0.552 0.367 0.889 0.556 CB 1.257 19 residues pruned to eliminate duplicates Z: 28 20.786 2.120 0.720 0.345 0.852 0.407 CA 1.525 38 residues pruned to eliminate duplicates Z: 34 24.670 2.064 0.593 0.490 0.939 0.606 CB 1.405 34 residues pruned to eliminate duplicates Z: 7 8.293 1.659 0.582 0.769 1.000 0.500 CA 1.017 7 residues pruned to eliminate duplicates Z: 105 56.885 2.214 0.811 0.454 0.894 0.529 CB 1.630 104 residues pruned to eliminate duplicates Z: 6 2.773 1.298 0.798 0.654 0.600 0.400 CB 0.768 Z: 27 14.844 1.910 0.686 0.339 0.846 0.423 CB 1.273 45 residues pruned to eliminate duplicates Z: 10 6.093 1.694 0.314 0.357 0.889 0.667 CB 1.198 Z: 25 27.603 2.198 0.839 0.445 0.875 0.708 CA 1.686 25 residues pruned to eliminate duplicates Z: 8 2.816 1.546 0.815 0.208 0.571 0.429 CB 0.938 6 0.953 0.926 -0.025 0.636 0.800 0.800 C 0.519 ? Z: 10 3.419 1.516 0.257 0.236 0.778 0.333 CB 1.045 Z: 11 4.392 1.740 0.295 0.264 0.600 0.300 O 1.345 12 residues pruned to eliminate duplicates Z: 17 14.904 1.969 0.594 0.443 0.812 0.500 CB 1.549 23 residues pruned to eliminate duplicates Z: 8 9.316 1.818 0.523 0.473 1.000 0.429 CB 1.307 Z: 6 14.064 1.889 1.064 0.709 1.000 0.800 CB 1.334 6 residues pruned to eliminate duplicates 6 1.682 1.770 0.040 0.105 0.800 0.400 CB 0.845 ? Z: 13 21.141 1.897 1.011 0.700 1.000 0.667 CB 1.334 Z: 14 13.248 2.017 0.588 0.366 0.923 0.538 CB 1.434 14 residues pruned to eliminate duplicates Z: 6 5.498 1.665 0.054 0.572 1.000 0.600 N 1.307 Z: 6 4.912 1.543 0.402 0.696 1.000 0.600 CB 0.849 Z: 11 17.533 1.813 0.857 0.754 1.000 0.800 CA 1.312 11 residues pruned to eliminate duplicates Z: 19 7.334 1.760 0.166 0.475 0.889 0.667 CB 0.972 19 residues pruned to eliminate duplicates Z: 84 42.222 2.178 0.674 0.394 0.880 0.542 CA 1.618 84 residues pruned to eliminate duplicates Z: 6 6.161 1.740 0.329 0.488 0.800 0.800 CB 1.507 6 residues pruned to eliminate duplicates Z: 11 7.558 1.727 0.739 0.440 0.700 0.500 CB 1.210 Z: 6 3.551 1.557 0.504 0.492 0.800 0.600 N 0.855 Z: 10 17.264 1.982 0.662 0.713 1.000 0.667 CA 1.440 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 16 11.168 1.880 0.601 0.312 0.933 0.733 CB 1.264 16 residues pruned to eliminate duplicates Z: 46 28.174 2.101 0.818 0.388 0.867 0.644 CB 1.429 45 residues pruned to eliminate duplicates Z: 8 4.282 1.640 0.592 0.204 0.714 0.286 CA 1.234 8 residues pruned to eliminate duplicates Z: 45 24.963 2.104 0.684 0.332 0.909 0.523 CB 1.405 45 residues pruned to eliminate duplicates Z: 45 22.273 2.083 0.606 0.359 0.818 0.455 CB 1.429 45 residues pruned to eliminate duplicates Z: 25 20.142 2.028 0.337 0.566 0.958 0.417 CB 1.485 25 residues pruned to eliminate duplicates Z: 26 21.885 2.035 0.422 0.540 0.960 0.680 CA 1.515 26 residues pruned to eliminate duplicates Z: 94 44.513 2.149 0.703 0.412 0.925 0.548 CB 1.495 94 residues pruned to eliminate duplicates Z: 57 27.486 2.048 0.686 0.391 0.804 0.536 CB 1.485 57 residues pruned to eliminate duplicates Z: 27 17.973 2.003 0.391 0.480 0.885 0.577 CB 1.460 25 residues pruned to eliminate duplicates Z: 7 2.154 1.603 0.003 0.507 1.000 0.667 CA 0.543 7 residues pruned to eliminate duplicates Z: 26 16.194 2.029 0.273 0.497 0.840 0.560 CA 1.497 28 residues pruned to eliminate duplicates Z: 7 4.598 1.941 0.470 0.359 0.667 0.333 CB 1.150 7 residues pruned to eliminate duplicates Z: 28 20.192 1.986 0.491 0.495 0.889 0.556 CA 1.484 28 residues pruned to eliminate duplicates Z: 103 41.886 2.070 0.679 0.396 0.863 0.598 CB 1.544 103 residues pruned to eliminate duplicates Z: 29 14.136 1.955 0.461 0.415 0.821 0.464 CB 1.245 29 residues pruned to eliminate duplicates Z: 34 13.993 1.971 0.368 0.398 0.818 0.515 CB 1.229 34 residues pruned to eliminate duplicates Z: 28 18.900 2.032 0.515 0.492 0.852 0.593 CB 1.399 28 residues pruned to eliminate duplicates Z: 27 15.720 1.941 0.650 0.393 0.885 0.538 CB 1.218 27 residues pruned to eliminate duplicates Z: 31 21.537 1.902 0.787 0.414 0.867 0.633 CA 1.460 31 residues pruned to eliminate duplicates Z: 27 22.314 2.056 0.653 0.480 0.923 0.731 CB 1.423 27 residues pruned to eliminate duplicates Z: 27 24.021 2.024 0.541 0.518 0.962 0.654 CB 1.543 27 residues pruned to eliminate duplicates Z: 98 47.322 2.134 0.827 0.398 0.887 0.536 CB 1.549 98 residues pruned to eliminate duplicates Z: 26 20.036 2.026 0.414 0.524 0.920 0.640 CA 1.485 26 residues pruned to eliminate duplicates Z: 28 20.548 1.913 0.552 0.489 0.926 0.481 CB 1.455 28 residues pruned to eliminate duplicates Z: 56 45.313 2.240 0.808 0.454 0.945 0.582 CA 1.673 56 residues pruned to eliminate duplicates Z: 53 46.777 2.280 0.861 0.452 0.942 0.635 CB 1.705 53 residues pruned to eliminate duplicates Z: 56 41.229 2.242 0.878 0.430 0.891 0.582 CB 1.595 56 residues pruned to eliminate duplicates Z: 73 48.997 2.179 0.897 0.408 0.917 0.569 CB 1.677 73 residues pruned to eliminate duplicates Z: 23 23.379 2.311 0.958 0.320 0.818 0.545 CA 1.642 23 residues pruned to eliminate duplicates Z: 26 19.848 2.205 0.870 0.312 0.840 0.520 CB 1.411 26 residues pruned to eliminate duplicates Z: 103 52.740 2.141 0.814 0.446 0.912 0.637 CB 1.559 103 residues pruned to eliminate duplicates Z: 59 41.660 2.273 0.799 0.418 0.862 0.500 CA 1.690 59 residues pruned to eliminate duplicates Z: 57 40.495 2.232 0.844 0.400 0.911 0.536 CB 1.604 57 residues pruned to eliminate duplicates Z: 73 47.774 2.202 0.793 0.434 0.903 0.639 CB 1.691 73 residues pruned to eliminate duplicates Z: 57 45.858 2.265 0.915 0.419 0.911 0.607 CA 1.688 57 residues pruned to eliminate duplicates Z: 80 42.048 2.187 0.734 0.415 0.873 0.633 CB 1.562 80 residues pruned to eliminate duplicates Z: 41 26.320 2.109 0.902 0.314 0.875 0.575 CB 1.458 41 residues pruned to eliminate duplicates Z: 81 51.371 2.202 0.922 0.427 0.887 0.538 CB 1.650 81 residues pruned to eliminate duplicates Z: 75 50.407 2.220 0.859 0.433 0.919 0.541 CB 1.656 75 residues pruned to eliminate duplicates Z: 77 39.959 2.173 0.673 0.393 0.882 0.500 CB 1.602 77 residues pruned to eliminate duplicates Z: 29 25.019 2.281 0.881 0.328 0.821 0.500 CB 1.621 29 residues pruned to eliminate duplicates Z: 25 24.458 2.274 0.975 0.310 0.875 0.583 CA 1.569 25 residues pruned to eliminate duplicates Z: 76 47.235 2.207 0.804 0.416 0.933 0.547 CB 1.603 76 residues pruned to eliminate duplicates Z: 77 40.396 2.141 0.769 0.384 0.921 0.592 CB 1.503 77 residues pruned to eliminate duplicates Z: 97 45.529 2.113 0.781 0.381 0.875 0.479 CB 1.602 97 residues pruned to eliminate duplicates Z: 50 41.600 2.287 0.916 0.414 0.898 0.592 CA 1.652 50 residues pruned to eliminate duplicates Z: 61 45.535 2.207 0.853 0.452 0.900 0.617 CB 1.678 61 residues pruned to eliminate duplicates Z: 76 44.990 2.181 0.829 0.403 0.920 0.573 CB 1.568 76 residues pruned to eliminate duplicates Z: 54 43.476 2.293 0.864 0.423 0.906 0.623 CB 1.671 54 residues pruned to eliminate duplicates Z: 76 38.915 2.125 0.888 0.343 0.853 0.533 CB 1.557 76 residues pruned to eliminate duplicates Z: 75 47.283 2.187 0.882 0.414 0.892 0.486 CB 1.638 75 residues pruned to eliminate duplicates Z: 69 39.382 2.144 0.848 0.389 0.882 0.588 CB 1.536 69 residues pruned to eliminate duplicates Z: 74 52.342 2.204 0.911 0.450 0.932 0.671 CA 1.643 74 residues pruned to eliminate duplicates Z: 59 45.391 2.228 0.837 0.462 0.914 0.603 CB 1.657 59 residues pruned to eliminate duplicates Z: 50 43.642 2.234 0.928 0.423 0.959 0.633 CA 1.635 50 residues pruned to eliminate duplicates Z: 78 44.097 2.170 0.796 0.414 0.883 0.623 CB 1.598 78 residues pruned to eliminate duplicates Z: 60 46.704 2.176 0.920 0.463 0.898 0.627 CB 1.682 60 residues pruned to eliminate duplicates Z: 57 48.325 2.264 0.863 0.469 0.929 0.643 CA 1.701 57 residues pruned to eliminate duplicates Z: 36 27.169 2.255 0.561 0.408 0.857 0.543 CA 1.676 36 residues pruned to eliminate duplicates Z: 88 47.099 2.183 0.790 0.416 0.885 0.529 CB 1.593 88 residues pruned to eliminate duplicates Z: 61 44.401 2.163 0.807 0.460 0.917 0.533 CB 1.667 61 residues pruned to eliminate duplicates Z: 75 47.928 2.189 0.822 0.423 0.905 0.595 CB 1.671 75 residues pruned to eliminate duplicates Z: 76 50.566 2.167 0.943 0.433 0.907 0.587 CB 1.639 76 residues pruned to eliminate duplicates Z: 83 46.971 2.134 0.910 0.414 0.890 0.549 CB 1.563 83 residues pruned to eliminate duplicates Z: 75 43.746 2.152 0.821 0.435 0.878 0.473 CB 1.580 75 residues pruned to eliminate duplicates Z: 74 48.815 2.211 0.861 0.429 0.918 0.575 CB 1.629 74 residues pruned to eliminate duplicates Z: 77 41.292 2.171 0.768 0.388 0.855 0.526 CB 1.625 77 residues pruned to eliminate duplicates Z: 47 41.689 2.209 0.822 0.466 0.935 0.543 CA 1.691 47 residues pruned to eliminate duplicates Z: 93 49.382 2.134 0.833 0.413 0.913 0.598 CB 1.580 93 residues pruned to eliminate duplicates Z: 57 42.252 2.264 0.826 0.415 0.911 0.571 CB 1.639 57 residues pruned to eliminate duplicates Z: 104 48.968 2.133 0.794 0.417 0.883 0.573 CB 1.557 104 residues pruned to eliminate duplicates Z: 73 43.230 2.181 0.733 0.407 0.903 0.514 CB 1.646 73 residues pruned to eliminate duplicates Z: 100 53.613 2.176 0.843 0.431 0.899 0.566 CB 1.605 100 residues pruned to eliminate duplicates Z: 60 44.672 2.190 0.787 0.454 0.915 0.610 CB 1.701 60 residues pruned to eliminate duplicates Z: 59 42.398 2.232 0.881 0.426 0.897 0.534 CB 1.597 59 residues pruned to eliminate duplicates Z: 77 48.864 2.185 0.916 0.426 0.908 0.566 CB 1.593 77 residues pruned to eliminate duplicates Z: 60 41.286 2.199 0.801 0.387 0.932 0.492 CA 1.642 60 residues pruned to eliminate duplicates Z: 44 43.145 2.239 0.746 0.520 0.977 0.581 CA 1.689 44 residues pruned to eliminate duplicates Z: 52 38.018 2.125 0.677 0.478 0.922 0.608 CB 1.657 52 residues pruned to eliminate duplicates Z: 39 34.521 2.042 0.791 0.548 0.921 0.553 CB 1.587 39 residues pruned to eliminate duplicates Z: 77 38.187 2.149 0.637 0.391 0.882 0.513 CB 1.585 77 residues pruned to eliminate duplicates Z: 91 51.444 2.209 0.753 0.454 0.900 0.511 CB 1.632 96 residues pruned to eliminate duplicates Z: 12 11.937 1.663 0.874 0.512 0.818 0.273 CA 1.394 12 residues pruned to eliminate duplicates Z: 104 56.804 2.237 0.789 0.461 0.893 0.602 CA 1.629 106 residues pruned to eliminate duplicates Z: 11 21.246 2.022 0.885 0.646 1.000 0.700 CB 1.538 11 residues pruned to eliminate duplicates Z: 34 32.075 2.087 0.692 0.557 0.939 0.576 CB 1.592 34 residues pruned to eliminate duplicates Z: 47 32.780 2.175 0.600 0.472 0.891 0.435 CA 1.604 47 residues pruned to eliminate duplicates Z: 20 25.184 2.119 0.700 0.602 0.947 0.789 CB 1.536 20 residues pruned to eliminate duplicates Z: 48 37.970 2.223 0.778 0.464 0.915 0.468 CA 1.589 48 residues pruned to eliminate duplicates Z: 20 22.081 2.083 0.640 0.610 0.895 0.474 CA 1.493 20 residues pruned to eliminate duplicates Z: 91 52.468 2.223 0.808 0.446 0.900 0.522 CA 1.617 91 residues pruned to eliminate duplicates Z: 45 39.167 2.236 0.760 0.512 0.909 0.682 CA 1.631 45 residues pruned to eliminate duplicates Z: 20 21.497 2.013 0.665 0.618 0.947 0.684 CB 1.390 20 residues pruned to eliminate duplicates Z: 14 26.658 2.171 0.993 0.583 0.923 0.692 CB 1.708 14 residues pruned to eliminate duplicates Z: 15 16.180 2.110 0.832 0.515 0.714 0.643 CB 1.543 15 residues pruned to eliminate duplicates Z: 16 17.677 2.135 0.697 0.419 0.800 0.467 CB 1.714 16 residues pruned to eliminate duplicates Z: 42 33.465 2.136 0.772 0.497 0.902 0.659 CB 1.535 42 residues pruned to eliminate duplicates Z: 15 20.393 2.123 0.800 0.518 0.857 0.643 CB 1.634 15 residues pruned to eliminate duplicates Z: 14 21.239 2.209 0.861 0.552 0.846 0.769 CB 1.610 14 residues pruned to eliminate duplicates Z: 14 26.081 2.226 1.088 0.565 0.846 0.615 CB 1.726 14 residues pruned to eliminate duplicates Z: 14 24.645 2.184 1.011 0.567 0.846 0.692 CB 1.724 14 residues pruned to eliminate duplicates Z: 14 23.564 2.180 1.225 0.548 0.769 0.615 CB 1.671 14 residues pruned to eliminate duplicates Z: 24 18.139 1.982 0.639 0.410 0.870 0.652 CB 1.471 24 residues pruned to eliminate duplicates Z: 43 33.138 2.137 0.820 0.475 0.881 0.667 CB 1.530 43 residues pruned to eliminate duplicates Z: 15 19.378 2.053 0.802 0.566 0.857 0.714 CB 1.532 15 residues pruned to eliminate duplicates Z: 19 24.111 2.201 0.682 0.427 1.000 0.556 CB 1.655 19 residues pruned to eliminate duplicates Z: 41 29.128 2.136 0.656 0.432 0.950 0.600 CB 1.472 41 residues pruned to eliminate duplicates Z: 30 29.593 2.190 0.786 0.470 0.897 0.483 CB 1.616 30 residues pruned to eliminate duplicates Z: 30 27.170 2.195 0.658 0.443 0.966 0.517 CB 1.524 30 residues pruned to eliminate duplicates Z: 27 22.651 2.196 0.649 0.473 0.846 0.462 CB 1.490 27 residues pruned to eliminate duplicates Z: 33 27.052 2.109 0.699 0.461 0.938 0.531 CB 1.482 33 residues pruned to eliminate duplicates Z: 32 27.680 2.101 0.863 0.421 0.935 0.516 CB 1.474 32 residues pruned to eliminate duplicates Z: 46 33.265 2.095 0.919 0.419 0.933 0.511 CB 1.438 46 residues pruned to eliminate duplicates Z: 30 34.372 2.208 0.983 0.473 0.966 0.517 CB 1.552 30 residues pruned to eliminate duplicates Z: 32 27.525 2.100 0.890 0.444 0.935 0.484 CB 1.410 32 residues pruned to eliminate duplicates Z: 31 27.027 2.166 1.068 0.436 0.767 0.500 CB 1.535 31 residues pruned to eliminate duplicates Z: 32 26.252 2.131 0.773 0.367 0.935 0.484 CB 1.539 32 residues pruned to eliminate duplicates Z: 31 29.200 2.200 0.790 0.409 0.933 0.467 CB 1.597 31 residues pruned to eliminate duplicates Z: 30 31.542 2.213 0.885 0.435 0.931 0.552 CB 1.614 30 residues pruned to eliminate duplicates Z: 29 29.872 2.211 0.783 0.396 1.000 0.500 CA 1.598 29 residues pruned to eliminate duplicates Z: 32 31.637 2.170 0.919 0.415 0.968 0.677 CB 1.541 32 residues pruned to eliminate duplicates Z: 30 28.254 2.151 0.776 0.458 0.966 0.621 CA 1.484 30 residues pruned to eliminate duplicates Z: 30 32.860 2.179 0.846 0.474 1.000 0.483 CB 1.559 30 residues pruned to eliminate duplicates Z: 33 24.600 2.108 0.636 0.405 0.938 0.438 CB 1.487 33 residues pruned to eliminate duplicates Z: 32 25.403 2.100 0.745 0.436 0.968 0.581 CB 1.375 32 residues pruned to eliminate duplicates Z: 32 24.526 2.134 0.678 0.388 0.935 0.516 CB 1.480 32 residues pruned to eliminate duplicates Z: 32 25.999 2.134 0.763 0.391 0.903 0.452 CB 1.543 32 residues pruned to eliminate duplicates Z: 32 26.205 2.067 0.896 0.429 0.871 0.581 CB 1.484 32 residues pruned to eliminate duplicates Z: 30 30.862 2.192 0.828 0.413 0.966 0.552 CB 1.622 30 residues pruned to eliminate duplicates Z: 33 26.114 2.077 0.822 0.400 0.938 0.594 CB 1.446 33 residues pruned to eliminate duplicates Z: 32 27.931 2.129 0.744 0.408 0.935 0.452 CA 1.590 32 residues pruned to eliminate duplicates Z: 31 32.303 2.193 0.890 0.448 1.000 0.733 CB 1.500 31 residues pruned to eliminate duplicates Z: 30 29.580 2.207 0.722 0.463 0.966 0.690 CB 1.555 30 residues pruned to eliminate duplicates Z: 58 39.428 2.148 0.812 0.454 0.895 0.561 CB 1.573 58 residues pruned to eliminate duplicates Z: 15 22.207 2.063 0.939 0.515 0.929 0.643 CB 1.574 15 residues pruned to eliminate duplicates Z: 16 17.983 2.043 0.712 0.448 0.867 0.600 CB 1.616 16 residues pruned to eliminate duplicates Z: 15 28.345 2.114 1.094 0.617 0.929 0.714 CA 1.650 15 residues pruned to eliminate duplicates Z: 78 50.732 2.187 0.956 0.432 0.883 0.584 CB 1.643 78 residues pruned to eliminate duplicates Z: 15 21.916 2.091 0.804 0.528 0.929 0.571 CA 1.627 15 residues pruned to eliminate duplicates Z: 58 51.532 2.239 0.810 0.518 0.965 0.632 CB 1.715 58 residues pruned to eliminate duplicates Z: 75 51.426 2.223 0.919 0.450 0.892 0.541 CB 1.654 75 residues pruned to eliminate duplicates Z: 104 53.867 2.160 0.743 0.460 0.922 0.612 CB 1.592 104 residues pruned to eliminate duplicates Z: 15 18.329 1.979 0.754 0.601 0.857 0.714 CA 1.495 15 residues pruned to eliminate duplicates Z: 15 21.934 2.077 0.929 0.569 0.857 0.500 CA 1.597 15 residues pruned to eliminate duplicates Z: 17 16.688 1.898 0.707 0.521 0.875 0.625 CB 1.442 17 residues pruned to eliminate duplicates Z: 33 25.856 2.034 0.985 0.455 0.812 0.656 CB 1.459 33 residues pruned to eliminate duplicates Z: 77 52.413 2.201 0.932 0.467 0.908 0.632 CB 1.610 77 residues pruned to eliminate duplicates Z: 90 48.270 2.171 0.857 0.409 0.876 0.573 CB 1.594 90 residues pruned to eliminate duplicates Z: 32 28.158 2.110 0.976 0.481 0.839 0.581 CB 1.474 32 residues pruned to eliminate duplicates Z: 34 29.892 2.046 0.912 0.460 0.939 0.636 CB 1.475 34 residues pruned to eliminate duplicates Z: 18 24.099 2.179 1.018 0.477 0.882 0.529 CB 1.542 18 residues pruned to eliminate duplicates Z: 18 22.593 2.163 0.820 0.458 0.941 0.412 CB 1.544 18 residues pruned to eliminate duplicates Z: 17 27.761 2.227 0.952 0.531 0.938 0.562 CB 1.652 17 residues pruned to eliminate duplicates Z: 18 31.075 2.193 0.989 0.542 1.000 0.588 CB 1.658 18 residues pruned to eliminate duplicates Z: 19 22.166 2.125 0.992 0.443 0.889 0.667 CB 1.473 26 residues pruned to eliminate duplicates Z: 19 24.671 2.125 1.136 0.497 0.833 0.444 CB 1.541 19 residues pruned to eliminate duplicates Z: 18 26.262 2.160 1.145 0.469 0.941 0.412 CB 1.507 18 residues pruned to eliminate duplicates Z: 17 26.105 2.260 1.065 0.497 0.812 0.500 CB 1.726 17 residues pruned to eliminate duplicates Z: 20 19.897 2.091 0.983 0.426 0.789 0.474 CB 1.505 20 residues pruned to eliminate duplicates Z: 19 23.679 2.084 1.060 0.458 0.833 0.556 CB 1.628 19 residues pruned to eliminate duplicates Z: 18 31.169 2.214 1.071 0.544 0.941 0.647 CA 1.678 18 residues pruned to eliminate duplicates Z: 18 26.108 2.232 1.081 0.482 0.882 0.588 CB 1.574 18 residues pruned to eliminate duplicates Z: 19 24.283 2.111 1.139 0.450 0.889 0.500 CB 1.501 19 residues pruned to eliminate duplicates Z: 50 37.986 2.230 0.864 0.425 0.857 0.551 CB 1.647 47 residues pruned to eliminate duplicates Z: 6 6.036 1.528 0.900 0.414 0.800 0.600 O 1.272 6 residues pruned to eliminate duplicates Z: 38 29.859 2.214 0.773 0.409 0.892 0.541 CB 1.542 38 residues pruned to eliminate duplicates Z: 45 38.541 2.290 0.818 0.453 0.864 0.682 CB 1.696 45 residues pruned to eliminate duplicates Z: 76 40.227 2.194 0.696 0.396 0.827 0.560 CB 1.684 76 residues pruned to eliminate duplicates Z: 37 25.994 2.206 0.664 0.410 0.833 0.583 CB 1.558 37 residues pruned to eliminate duplicates Z: 71 49.683 2.288 0.741 0.420 0.929 0.543 CB 1.746 71 residues pruned to eliminate duplicates Z: 106 52.894 2.179 0.711 0.435 0.895 0.552 CB 1.653 106 residues pruned to eliminate duplicates Z: 38 30.666 2.234 0.836 0.421 0.838 0.595 CB 1.594 40 residues pruned to eliminate duplicates Z: 8 10.427 1.892 0.783 0.550 0.857 0.714 CA 1.297 8 residues pruned to eliminate duplicates Z: 71 47.592 2.271 0.773 0.418 0.914 0.571 CB 1.682 77 residues pruned to eliminate duplicates Z: 73 48.623 2.302 0.813 0.408 0.889 0.583 CB 1.701 73 residues pruned to eliminate duplicates Z: 104 61.692 2.253 0.844 0.459 0.903 0.563 CB 1.689 104 residues pruned to eliminate duplicates Z: 89 57.246 2.261 0.752 0.445 0.943 0.659 CA 1.728 89 residues pruned to eliminate duplicates Z: 91 49.664 2.223 0.748 0.416 0.889 0.589 CB 1.655 91 residues pruned to eliminate duplicates Z: 47 28.721 2.198 0.697 0.384 0.826 0.587 CB 1.555 47 residues pruned to eliminate duplicates Z: 91 49.365 2.209 0.663 0.412 0.922 0.556 CA 1.684 91 residues pruned to eliminate duplicates Z: 39 23.435 2.197 0.721 0.376 0.816 0.500 CB 1.406 39 residues pruned to eliminate duplicates Z: 46 31.425 2.217 0.748 0.384 0.867 0.622 CB 1.578 46 residues pruned to eliminate duplicates Z: 105 56.644 2.225 0.725 0.452 0.894 0.587 CB 1.701 105 residues pruned to eliminate duplicates Z: 106 56.183 2.226 0.758 0.434 0.914 0.600 CB 1.640 106 residues pruned to eliminate duplicates Z: 38 28.344 2.244 0.722 0.408 0.838 0.622 CB 1.585 38 residues pruned to eliminate duplicates Z: 68 40.129 2.232 0.676 0.385 0.881 0.627 CB 1.681 68 residues pruned to eliminate duplicates Z: 91 48.268 2.234 0.661 0.430 0.889 0.556 CA 1.658 91 residues pruned to eliminate duplicates Z: 90 55.231 2.239 0.756 0.435 0.955 0.640 CB 1.667 90 residues pruned to eliminate duplicates Z: 6 6.082 1.878 0.637 0.469 1.000 0.400 CA 0.913 6 residues pruned to eliminate duplicates Z: 66 41.088 2.228 0.672 0.421 0.908 0.523 CA 1.636 66 residues pruned to eliminate duplicates Z: 59 36.942 2.238 0.710 0.389 0.897 0.552 CA 1.590 59 residues pruned to eliminate duplicates Z: 59 39.300 2.230 0.722 0.412 0.879 0.586 CA 1.676 59 residues pruned to eliminate duplicates Z: 77 46.446 2.184 0.760 0.448 0.882 0.605 CA 1.658 77 residues pruned to eliminate duplicates Z: 75 43.079 2.230 0.668 0.422 0.865 0.500 CA 1.687 75 residues pruned to eliminate duplicates Z: 92 51.245 2.228 0.793 0.422 0.879 0.626 CB 1.659 92 residues pruned to eliminate duplicates Z: 47 33.623 2.196 0.798 0.403 0.913 0.609 CB 1.523 47 residues pruned to eliminate duplicates Z: 45 29.736 2.275 0.613 0.359 0.886 0.500 CA 1.605 45 residues pruned to eliminate duplicates Z: 55 42.320 2.244 0.816 0.427 0.907 0.556 CA 1.680 55 residues pruned to eliminate duplicates Z: 78 43.409 2.185 0.671 0.431 0.883 0.532 CB 1.647 78 residues pruned to eliminate duplicates Z: 45 34.710 2.224 0.677 0.433 0.886 0.591 CA 1.697 45 residues pruned to eliminate duplicates Z: 92 51.999 2.236 0.753 0.428 0.912 0.615 CB 1.642 92 residues pruned to eliminate duplicates Z: 26 27.054 2.289 0.610 0.432 0.960 0.520 CA 1.640 26 residues pruned to eliminate duplicates Z: 92 46.856 2.155 0.692 0.447 0.901 0.538 CB 1.579 92 residues pruned to eliminate duplicates Z: 106 53.941 2.191 0.737 0.427 0.905 0.581 CB 1.649 106 residues pruned to eliminate duplicates Z: 46 41.644 2.259 0.815 0.465 0.933 0.556 CA 1.681 46 residues pruned to eliminate duplicates Z: 47 35.630 2.232 0.655 0.424 0.913 0.522 CA 1.686 47 residues pruned to eliminate duplicates Z: 91 49.842 2.235 0.761 0.433 0.867 0.556 CB 1.651 91 residues pruned to eliminate duplicates Z: 91 48.097 2.230 0.800 0.392 0.856 0.556 CA 1.657 91 residues pruned to eliminate duplicates Z: 23 22.570 2.279 0.624 0.330 0.955 0.500 CA 1.641 23 residues pruned to eliminate duplicates Z: 72 42.541 2.263 0.880 0.368 0.845 0.549 CA 1.617 72 residues pruned to eliminate duplicates Z: 73 46.017 2.264 0.760 0.400 0.917 0.583 CA 1.650 73 residues pruned to eliminate duplicates Z: 63 37.558 2.204 0.865 0.362 0.839 0.435 CA 1.605 63 residues pruned to eliminate duplicates Z: 92 54.483 2.217 0.817 0.431 0.934 0.538 CA 1.630 92 residues pruned to eliminate duplicates Z: 57 30.964 2.143 0.572 0.407 0.857 0.482 CB 1.581 57 residues pruned to eliminate duplicates Z: 90 59.610 2.260 0.889 0.453 0.933 0.551 CB 1.665 90 residues pruned to eliminate duplicates Z: 68 44.436 2.203 0.875 0.403 0.866 0.627 CB 1.681 68 residues pruned to eliminate duplicates Z: 62 39.263 2.130 0.715 0.463 0.869 0.525 CA 1.644 62 residues pruned to eliminate duplicates Z: 79 44.428 2.246 0.791 0.422 0.859 0.513 CA 1.580 79 residues pruned to eliminate duplicates Z: 47 40.715 2.226 0.825 0.467 0.935 0.543 CA 1.635 47 residues pruned to eliminate duplicates Z: 64 43.502 2.232 0.696 0.444 0.937 0.540 CA 1.638 64 residues pruned to eliminate duplicates Z: 90 54.899 2.258 0.871 0.427 0.899 0.517 CA 1.653 91 residues pruned to eliminate duplicates Z: 8 10.447 1.893 0.663 0.708 0.857 0.429 CA 1.211 8 residues pruned to eliminate duplicates Z: 76 43.978 2.241 0.731 0.403 0.893 0.507 CB 1.623 76 residues pruned to eliminate duplicates Z: 18 19.164 2.067 0.705 0.403 0.941 0.706 CB 1.552 Z: 6 7.279 2.184 0.872 0.351 0.600 0.600 CB 1.560 6 residues pruned to eliminate duplicates Z: 18 19.281 2.015 0.793 0.401 0.941 0.647 CB 1.526 18 residues pruned to eliminate duplicates Z: 6 6.240 1.796 0.427 0.378 1.000 0.200 CB 1.240 6 residues pruned to eliminate duplicates Z: 19 18.160 2.001 0.780 0.393 0.889 0.667 CB 1.513 19 residues pruned to eliminate duplicates Z: 19 16.690 2.027 0.762 0.317 0.889 0.611 CB 1.517 19 residues pruned to eliminate duplicates Z: 25 15.305 1.857 0.692 0.295 0.875 0.375 CB 1.429 42 residues pruned to eliminate duplicates Z: 6 9.259 1.753 0.886 0.621 0.800 0.600 N 1.397 Z: 6 4.742 1.627 0.265 0.571 0.800 0.400 CB 1.203 279 residues left after pruning, divided into chains as follows: A: 4 B: 129 C: 146 CC for partial structure against native data = 40.31 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.665, Connect. = 0.770 for dens.mod. cycle 1 = 0.300, Contrast = 0.763, Connect. = 0.792 for dens.mod. cycle 2 = 0.300, Contrast = 0.927, Connect. = 0.811 for dens.mod. cycle 3 = 0.300, Contrast = 0.952, Connect. = 0.812 for dens.mod. cycle 4 = 0.300, Contrast = 0.972, Connect. = 0.812 for dens.mod. cycle 5 = 0.300, Contrast = 0.978, Connect. = 0.813 for dens.mod. cycle 6 = 0.300, Contrast = 0.984, Connect. = 0.815 for dens.mod. cycle 7 = 0.300, Contrast = 0.984, Connect. = 0.815 for dens.mod. cycle 8 = 0.300, Contrast = 0.986, Connect. = 0.816 for dens.mod. cycle 9 = 0.300, Contrast = 0.984, Connect. = 0.816 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1830 peaks > 0.5 sigma used to seed fragment search Space for about 622 unique residues taking solvent into account 415 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 11.537 2.151 0.208 0.695 0.833 0.500 N 1.820 B: 83 49.156 2.207 0.873 0.421 0.890 0.561 CB 1.601 7 residues pruned to eliminate duplicates C: 7 6.965 1.670 0.842 0.709 0.833 0.667 N 0.917 D: 8 11.598 1.854 0.876 0.534 1.000 0.714 O 1.219 E: 19 26.706 2.149 1.105 0.502 0.889 0.556 CB 1.563 F: 6 15.513 2.080 0.942 0.791 1.000 0.800 CA 1.331 G: 103 55.726 2.180 0.847 0.431 0.922 0.588 CB 1.596 83 residues pruned to eliminate duplicates H: 56 37.402 2.110 0.865 0.462 0.891 0.600 CB 1.495 I: 44 33.905 2.179 0.719 0.422 0.977 0.535 CB 1.534 44 residues pruned to eliminate duplicates J: 148 64.084 2.227 0.763 0.415 0.891 0.571 CB 1.652 69 residues pruned to eliminate duplicates K: 34 21.361 2.120 0.784 0.386 0.788 0.545 CB 1.409 34 residues pruned to eliminate duplicates L: 55 40.322 2.141 0.883 0.426 0.926 0.574 CB 1.588 55 residues pruned to eliminate duplicates M: 145 65.165 2.220 0.746 0.425 0.917 0.542 CB 1.653 148 residues pruned to eliminate duplicates N: 106 56.580 2.244 0.806 0.418 0.886 0.514 CB 1.676 106 residues pruned to eliminate duplicates O: 104 52.288 2.178 0.762 0.435 0.893 0.583 CB 1.607 104 residues pruned to eliminate duplicates P: 8 11.991 2.060 0.202 0.824 0.857 0.857 N 1.613 8 residues pruned to eliminate duplicates Q: 69 31.920 2.123 0.672 0.377 0.794 0.485 CB 1.567 69 residues pruned to eliminate duplicates R: 47 32.309 2.229 0.559 0.457 0.870 0.478 CA 1.647 47 residues pruned to eliminate duplicates S: 91 47.498 2.237 0.682 0.397 0.878 0.556 CA 1.691 91 residues pruned to eliminate duplicates T: 8 13.795 1.878 0.516 0.875 1.000 0.857 N 1.332 8 residues pruned to eliminate duplicates U: 46 33.399 2.141 0.760 0.424 0.933 0.511 CB 1.532 45 residues pruned to eliminate duplicates V: 10 8.715 2.092 0.485 0.378 0.889 0.222 CB 1.198 10 residues pruned to eliminate duplicates W: 92 52.509 2.251 0.742 0.430 0.901 0.560 CA 1.675 92 residues pruned to eliminate duplicates X: 106 60.290 2.265 0.768 0.438 0.933 0.600 CB 1.678 104 residues pruned to eliminate duplicates Y: 105 53.726 2.189 0.792 0.449 0.894 0.538 CB 1.582 106 residues pruned to eliminate duplicates Z: 127 62.156 2.224 0.778 0.429 0.913 0.540 CB 1.652 127 residues pruned to eliminate duplicates Z: 44 37.997 2.188 0.811 0.478 0.930 0.512 CA 1.608 44 residues pruned to eliminate duplicates Z: 13 15.590 1.900 1.138 0.437 0.917 0.500 CB 1.290 Z: 60 44.598 2.232 0.759 0.453 0.898 0.542 CA 1.728 60 residues pruned to eliminate duplicates Z: 105 48.533 2.156 0.704 0.416 0.885 0.567 CB 1.599 105 residues pruned to eliminate duplicates Z: 7 8.474 1.805 0.264 0.658 1.000 0.667 CA 1.309 Z: 34 23.543 2.113 0.721 0.397 0.818 0.485 CB 1.535 34 residues pruned to eliminate duplicates Z: 6 13.375 2.004 0.851 0.737 1.000 0.800 CA 1.304 6 residues pruned to eliminate duplicates Z: 90 48.889 2.197 0.763 0.447 0.865 0.539 CB 1.633 90 residues pruned to eliminate duplicates Z: 46 36.313 2.155 0.892 0.433 0.956 0.511 CB 1.489 46 residues pruned to eliminate duplicates Z: 6 6.493 1.506 0.627 0.802 1.000 0.800 N 0.910 6 residues pruned to eliminate duplicates Z: 30 23.126 2.031 0.809 0.400 0.897 0.414 CB 1.450 19 residues pruned to eliminate duplicates Z: 37 24.536 2.080 0.673 0.438 0.861 0.583 CB 1.455 37 residues pruned to eliminate duplicates Z: 98 49.435 2.187 0.710 0.434 0.876 0.546 CA 1.640 98 residues pruned to eliminate duplicates Z: 11 24.752 2.001 0.770 0.807 1.000 0.800 CB 1.691 8 residues pruned to eliminate duplicates Z: 106 50.999 2.138 0.704 0.428 0.895 0.543 CB 1.643 106 residues pruned to eliminate duplicates Z: 7 15.371 2.034 0.870 0.733 1.000 0.667 CA 1.339 7 residues pruned to eliminate duplicates Z: 19 27.848 2.171 1.080 0.465 0.944 0.667 CB 1.595 30 residues pruned to eliminate duplicates Z: 55 49.209 2.261 0.813 0.482 0.963 0.556 CB 1.729 55 residues pruned to eliminate duplicates Z: 67 32.436 2.160 0.599 0.376 0.864 0.576 CB 1.528 67 residues pruned to eliminate duplicates Z: 44 37.637 2.184 0.840 0.458 0.977 0.651 CB 1.527 44 residues pruned to eliminate duplicates Z: 6 10.724 1.921 0.670 0.848 1.000 0.800 CA 1.109 6 residues pruned to eliminate duplicates Z: 50 26.591 2.075 0.613 0.405 0.878 0.571 CB 1.429 50 residues pruned to eliminate duplicates Z: 34 32.616 2.306 0.737 0.459 0.848 0.606 CB 1.742 36 residues pruned to eliminate duplicates Z: 15 20.782 2.044 0.940 0.472 0.857 0.643 CA 1.682 15 residues pruned to eliminate duplicates Z: 11 16.416 2.027 1.164 0.485 0.800 0.600 O 1.502 Z: 8 6.294 1.490 0.697 0.821 0.714 0.571 CA 0.997 8 residues pruned to eliminate duplicates Z: 18 28.785 2.222 1.028 0.524 1.000 0.647 CB 1.514 18 residues pruned to eliminate duplicates Z: 108 56.663 2.226 0.786 0.431 0.888 0.542 CA 1.668 108 residues pruned to eliminate duplicates Z: 58 35.184 2.216 0.709 0.381 0.842 0.596 CA 1.658 58 residues pruned to eliminate duplicates Z: 58 42.593 2.262 0.761 0.408 0.930 0.596 CA 1.678 58 residues pruned to eliminate duplicates Z: 77 41.176 2.114 0.746 0.451 0.882 0.513 CB 1.527 77 residues pruned to eliminate duplicates Z: 6 6.030 1.715 0.429 0.586 0.800 0.400 CB 1.266 6 residues pruned to eliminate duplicates Z: 9 14.330 2.103 0.425 0.770 1.000 0.875 CA 1.332 9 residues pruned to eliminate duplicates Z: 81 39.368 2.221 0.653 0.376 0.863 0.500 CA 1.587 81 residues pruned to eliminate duplicates Z: 81 49.418 2.246 0.795 0.441 0.887 0.600 CB 1.641 80 residues pruned to eliminate duplicates Z: 57 35.687 2.233 0.777 0.406 0.804 0.536 CA 1.651 57 residues pruned to eliminate duplicates Z: 101 53.043 2.198 0.780 0.428 0.880 0.520 CB 1.661 101 residues pruned to eliminate duplicates Z: 10 15.723 1.893 0.797 0.711 1.000 0.778 CB 1.273 10 residues pruned to eliminate duplicates Z: 22 9.593 1.926 0.436 0.213 0.762 0.381 CB 1.394 22 residues pruned to eliminate duplicates Z: 6 5.622 1.860 0.969 0.299 0.600 0.400 O 1.431 Z: 80 49.328 2.244 0.754 0.445 0.924 0.582 CB 1.614 80 residues pruned to eliminate duplicates Z: 18 16.143 1.910 0.710 0.353 1.000 0.765 CB 1.406 Z: 93 48.197 2.235 0.632 0.429 0.891 0.543 CA 1.664 93 residues pruned to eliminate duplicates Z: 6 6.787 1.556 0.508 0.782 1.000 0.600 CA 1.009 6 residues pruned to eliminate duplicates Z: 9 16.863 1.949 0.740 0.832 1.000 0.875 CA 1.319 9 residues pruned to eliminate duplicates Z: 57 39.341 2.180 0.805 0.448 0.911 0.589 CB 1.548 57 residues pruned to eliminate duplicates Z: 11 6.114 1.808 0.568 0.385 0.800 0.700 CB 0.963 Z: 22 20.090 2.179 0.559 0.452 0.857 0.619 CB 1.583 22 residues pruned to eliminate duplicates Z: 57 38.031 2.132 0.817 0.447 0.893 0.607 CB 1.552 57 residues pruned to eliminate duplicates Z: 22 22.622 2.289 0.725 0.309 0.905 0.476 CA 1.707 22 residues pruned to eliminate duplicates Z: 39 28.750 2.253 0.788 0.314 0.895 0.447 CA 1.589 39 residues pruned to eliminate duplicates Z: 48 36.294 2.275 0.666 0.429 0.894 0.596 CA 1.683 48 residues pruned to eliminate duplicates Z: 100 54.028 2.129 0.823 0.450 0.929 0.606 CB 1.584 105 residues pruned to eliminate duplicates Z: 11 18.482 1.836 1.025 0.727 1.000 0.600 CA 1.281 11 residues pruned to eliminate duplicates Z: 8 3.965 1.985 0.549 0.212 0.571 0.286 N 1.198 8 residues pruned to eliminate duplicates Z: 54 42.926 2.173 0.785 0.484 0.925 0.528 CA 1.671 54 residues pruned to eliminate duplicates Z: 58 41.368 2.136 0.862 0.446 0.965 0.719 CB 1.509 58 residues pruned to eliminate duplicates Z: 31 22.348 2.074 0.696 0.444 0.833 0.567 CB 1.475 31 residues pruned to eliminate duplicates Z: 92 55.023 2.270 0.811 0.437 0.912 0.527 CA 1.642 92 residues pruned to eliminate duplicates Z: 29 23.238 2.105 0.687 0.470 0.893 0.643 CB 1.428 29 residues pruned to eliminate duplicates Z: 13 17.686 2.131 0.952 0.580 1.000 0.833 CB 1.137 13 residues pruned to eliminate duplicates Z: 47 35.765 2.272 0.812 0.417 0.870 0.587 CA 1.606 47 residues pruned to eliminate duplicates Z: 102 51.180 2.197 0.635 0.420 0.911 0.515 CB 1.692 102 residues pruned to eliminate duplicates Z: 32 25.446 2.046 0.893 0.410 0.968 0.548 CB 1.340 32 residues pruned to eliminate duplicates Z: 10 8.741 1.751 0.371 0.630 0.778 0.667 CB 1.381 10 residues pruned to eliminate duplicates Z: 15 13.033 1.814 0.671 0.468 0.857 0.571 CB 1.385 Z: 9 19.967 2.100 0.858 0.817 1.000 0.750 CA 1.373 9 residues pruned to eliminate duplicates Z: 7 15.754 2.114 0.594 0.838 0.833 0.667 CA 1.712 7 residues pruned to eliminate duplicates Z: 18 20.034 2.204 0.494 0.509 0.882 0.529 CA 1.657 18 residues pruned to eliminate duplicates Z: 103 44.808 2.148 0.635 0.416 0.902 0.549 CB 1.529 103 residues pruned to eliminate duplicates Z: 13 7.034 1.711 0.979 0.503 0.750 0.500 CB 0.797 Z: 45 38.347 2.175 0.915 0.433 0.977 0.614 CB 1.523 57 residues pruned to eliminate duplicates Z: 69 39.242 2.186 0.643 0.401 0.941 0.485 CA 1.564 69 residues pruned to eliminate duplicates Z: 148 62.747 2.196 0.733 0.420 0.905 0.612 CB 1.634 148 residues pruned to eliminate duplicates Z: 61 44.004 2.211 0.800 0.459 0.883 0.567 CA 1.685 61 residues pruned to eliminate duplicates Z: 20 14.904 1.818 0.818 0.326 0.947 0.579 CB 1.322 18 residues pruned to eliminate duplicates Z: 68 42.708 2.219 0.684 0.412 0.910 0.493 CA 1.683 68 residues pruned to eliminate duplicates Z: 132 64.932 2.235 0.778 0.463 0.901 0.550 CA 1.647 132 residues pruned to eliminate duplicates Z: 6 6.090 1.809 0.806 0.317 0.800 0.600 CA 1.275 Z: 45 34.597 2.160 0.808 0.423 0.955 0.591 CB 1.516 45 residues pruned to eliminate duplicates Z: 30 18.613 1.914 0.625 0.373 0.793 0.552 N 1.606 30 residues pruned to eliminate duplicates Z: 56 30.435 1.975 0.725 0.438 0.945 0.582 CB 1.358 50 residues pruned to eliminate duplicates Z: 75 46.437 2.140 0.831 0.430 0.892 0.649 CA 1.662 75 residues pruned to eliminate duplicates Z: 13 9.438 1.840 0.426 0.416 0.833 0.750 CB 1.361 13 residues pruned to eliminate duplicates Z: 6 8.812 1.443 0.865 0.748 1.000 0.600 O 1.173 6 residues pruned to eliminate duplicates Z: 36 28.111 2.067 0.918 0.410 0.886 0.543 CB 1.486 36 residues pruned to eliminate duplicates Z: 59 38.910 2.100 0.802 0.470 0.897 0.672 CB 1.553 59 residues pruned to eliminate duplicates Z: 42 30.848 2.195 0.691 0.377 0.927 0.585 CA 1.597 42 residues pruned to eliminate duplicates Z: 11 14.973 1.973 0.424 0.571 0.900 0.600 N 1.748 10 residues pruned to eliminate duplicates Z: 20 17.359 2.172 0.486 0.345 0.947 0.632 CB 1.542 20 residues pruned to eliminate duplicates Z: 12 17.373 1.913 0.843 0.547 0.909 0.727 N 1.561 12 residues pruned to eliminate duplicates Z: 35 25.126 2.052 0.967 0.428 0.882 0.471 CB 1.304 35 residues pruned to eliminate duplicates Z: 43 28.089 2.135 0.755 0.423 0.786 0.571 CB 1.596 43 residues pruned to eliminate duplicates Z: 45 34.966 2.249 0.804 0.422 0.841 0.636 CA 1.675 45 residues pruned to eliminate duplicates Z: 105 50.189 2.148 0.750 0.393 0.894 0.558 CB 1.639 105 residues pruned to eliminate duplicates Z: 55 30.314 2.133 0.710 0.345 0.870 0.519 CB 1.537 55 residues pruned to eliminate duplicates Z: 10 11.742 1.837 0.249 0.825 1.000 1.000 CA 1.288 10 residues pruned to eliminate duplicates Z: 21 21.861 1.988 0.673 0.570 0.900 0.450 CB 1.526 21 residues pruned to eliminate duplicates Z: 10 14.140 1.849 0.882 0.706 1.000 0.889 CB 1.123 10 residues pruned to eliminate duplicates Z: 103 48.705 2.158 0.726 0.407 0.892 0.637 CB 1.600 103 residues pruned to eliminate duplicates 6 1.512 1.731 0.181 0.319 0.600 0.600 CB 0.673 ? Z: 57 42.446 2.236 0.740 0.460 0.929 0.554 CA 1.635 57 residues pruned to eliminate duplicates Z: 10 10.996 1.866 0.753 0.480 0.778 0.444 CB 1.471 Z: 11 7.600 1.544 0.602 0.414 1.000 0.400 CB 1.063 Z: 10 13.652 1.907 0.555 0.749 1.000 0.889 CA 1.229 10 residues pruned to eliminate duplicates Z: 24 19.877 2.210 0.723 0.326 0.783 0.391 CA 1.683 24 residues pruned to eliminate duplicates Z: 17 12.856 1.969 0.618 0.327 0.938 0.812 CB 1.302 17 residues pruned to eliminate duplicates Z: 6 15.396 2.074 0.892 0.832 1.000 0.800 CA 1.317 6 residues pruned to eliminate duplicates Z: 101 56.283 2.224 0.762 0.463 0.890 0.600 CB 1.675 101 residues pruned to eliminate duplicates Z: 14 13.581 2.164 0.736 0.355 0.769 0.538 CA 1.524 14 residues pruned to eliminate duplicates Z: 67 45.057 2.174 0.824 0.489 0.879 0.576 CB 1.609 67 residues pruned to eliminate duplicates Z: 77 44.249 2.140 0.771 0.453 0.921 0.513 CB 1.526 77 residues pruned to eliminate duplicates Z: 14 7.176 1.798 0.450 0.342 0.769 0.385 CB 1.179 14 residues pruned to eliminate duplicates Z: 18 25.281 2.201 0.927 0.513 0.882 0.588 CB 1.617 18 residues pruned to eliminate duplicates Z: 46 34.445 2.128 0.700 0.469 0.911 0.533 CB 1.608 46 residues pruned to eliminate duplicates Z: 25 19.269 2.077 0.532 0.498 0.792 0.667 CB 1.565 25 residues pruned to eliminate duplicates Z: 54 42.292 2.206 0.759 0.474 0.925 0.660 CA 1.662 54 residues pruned to eliminate duplicates Z: 7 4.606 1.661 -0.131 0.700 0.833 0.833 N 1.304 Z: 45 37.455 2.109 0.881 0.506 0.886 0.545 CA 1.596 45 residues pruned to eliminate duplicates Z: 75 46.395 2.186 0.768 0.431 0.878 0.527 CB 1.707 75 residues pruned to eliminate duplicates Z: 9 7.766 1.878 0.521 0.563 0.750 0.500 CB 1.205 Z: 57 38.915 2.162 0.730 0.466 0.875 0.536 CA 1.645 57 residues pruned to eliminate duplicates Z: 7 6.300 1.529 1.222 0.580 0.667 0.500 CB 1.052 Z: 8 5.660 1.620 0.059 0.557 0.857 0.571 CB 1.376 Z: 8 3.085 1.940 0.009 0.272 0.714 0.429 CB 1.080 Z: 10 5.438 1.919 -0.047 0.548 0.889 0.667 CB 1.064 17 residues pruned to eliminate duplicates Z: 6 6.010 1.618 0.559 0.679 0.800 0.200 CA 1.130 6 residues pruned to eliminate duplicates Z: 47 31.891 2.076 0.631 0.490 0.891 0.565 CB 1.574 47 residues pruned to eliminate duplicates Z: 7 8.885 1.588 0.628 0.616 1.000 0.667 CA 1.257 Z: 9 5.867 1.619 0.267 0.334 1.000 0.500 CB 1.212 Z: 15 22.229 2.079 1.010 0.586 0.857 0.714 CB 1.528 15 residues pruned to eliminate duplicates Z: 18 8.431 1.896 0.458 0.327 0.706 0.412 CB 1.267 Z: 25 19.846 2.057 0.424 0.499 0.958 0.542 CB 1.444 25 residues pruned to eliminate duplicates Z: 43 27.226 2.139 0.550 0.442 0.857 0.571 CB 1.568 43 residues pruned to eliminate duplicates Z: 68 34.407 2.097 0.615 0.414 0.866 0.522 CB 1.568 68 residues pruned to eliminate duplicates Z: 27 34.388 2.176 0.862 0.577 0.962 0.731 CB 1.608 27 residues pruned to eliminate duplicates Z: 11 2.472 1.612 0.412 0.218 0.600 0.400 CB 0.797 11 residues pruned to eliminate duplicates Z: 11 7.354 1.688 0.427 0.413 0.900 0.500 CB 1.176 Z: 34 17.204 1.981 0.631 0.390 0.758 0.394 CB 1.374 34 residues pruned to eliminate duplicates Z: 10 9.587 1.828 0.393 0.588 0.889 0.667 CB 1.298 Z: 7 6.955 1.910 0.460 0.210 1.000 0.333 CB 1.435 5 residues pruned to eliminate duplicates Z: 147 67.478 2.235 0.812 0.437 0.890 0.507 CB 1.653 146 residues pruned to eliminate duplicates Z: 71 40.986 2.256 0.655 0.393 0.871 0.571 CB 1.686 71 residues pruned to eliminate duplicates Z: 87 44.430 2.229 0.687 0.420 0.837 0.558 CB 1.654 87 residues pruned to eliminate duplicates Z: 12 24.118 1.987 0.744 0.864 1.000 1.000 CA 1.539 12 residues pruned to eliminate duplicates Z: 31 25.971 2.188 0.619 0.378 0.933 0.467 CA 1.635 31 residues pruned to eliminate duplicates Z: 10 12.134 1.827 0.815 0.806 0.889 0.556 CB 1.051 10 residues pruned to eliminate duplicates Z: 27 10.686 1.777 0.506 0.305 0.885 0.577 CB 1.099 24 residues pruned to eliminate duplicates Z: 12 6.553 1.704 0.355 0.329 0.818 0.364 CB 1.262 Z: 132 64.398 2.220 0.775 0.451 0.916 0.557 CA 1.639 132 residues pruned to eliminate duplicates Z: 49 39.552 2.153 0.778 0.479 0.938 0.604 CB 1.624 49 residues pruned to eliminate duplicates Z: 17 7.389 1.773 0.609 0.301 0.750 0.562 CB 1.077 15 residues pruned to eliminate duplicates Z: 9 13.616 1.935 0.889 0.850 0.875 0.625 CB 1.115 9 residues pruned to eliminate duplicates Z: 6 8.274 1.699 0.645 0.682 1.000 0.600 CB 1.120 Z: 147 66.171 2.219 0.792 0.428 0.897 0.596 CB 1.655 147 residues pruned to eliminate duplicates Z: 100 57.987 2.204 0.799 0.449 0.929 0.556 CB 1.667 100 residues pruned to eliminate duplicates Z: 71 50.527 2.233 0.865 0.453 0.914 0.543 CB 1.664 71 residues pruned to eliminate duplicates Z: 6 2.949 1.845 0.569 0.455 0.800 0.600 CB 0.596 Z: 46 28.013 2.119 0.667 0.378 0.844 0.556 CA 1.595 46 residues pruned to eliminate duplicates Z: 57 43.885 2.129 0.889 0.495 0.946 0.643 CB 1.549 57 residues pruned to eliminate duplicates Z: 62 31.494 2.144 0.641 0.379 0.820 0.541 CA 1.590 62 residues pruned to eliminate duplicates Z: 9 8.144 1.574 0.945 0.419 0.875 0.375 C 1.169 Z: 9 3.831 1.450 0.215 0.497 0.750 0.500 CB 1.028 Z: 16 19.233 1.961 0.810 0.534 0.867 0.667 CB 1.561 16 residues pruned to eliminate duplicates Z: 13 13.198 2.088 0.569 0.354 0.917 0.750 CB 1.485 13 residues pruned to eliminate duplicates Z: 18 22.654 1.943 0.848 0.513 0.941 0.824 CB 1.605 18 residues pruned to eliminate duplicates Z: 7 7.479 1.808 0.430 0.469 0.833 0.500 CB 1.462 Z: 38 19.822 1.921 0.615 0.398 0.892 0.622 CB 1.311 38 residues pruned to eliminate duplicates Z: 104 57.359 2.253 0.705 0.447 0.913 0.592 CA 1.703 104 residues pruned to eliminate duplicates Z: 46 27.378 2.005 0.713 0.456 0.844 0.489 CA 1.473 46 residues pruned to eliminate duplicates Z: 10 12.057 1.932 0.645 0.524 0.889 0.667 CA 1.389 Z: 7 4.424 1.588 0.586 0.708 0.667 0.500 CB 0.890 7 residues pruned to eliminate duplicates Z: 10 14.480 1.894 0.421 0.884 1.000 0.778 CB 1.296 10 residues pruned to eliminate duplicates Z: 83 40.838 2.181 0.634 0.431 0.866 0.549 CB 1.569 83 residues pruned to eliminate duplicates Z: 25 19.640 2.132 0.880 0.320 0.792 0.500 CA 1.542 25 residues pruned to eliminate duplicates Z: 105 45.687 2.100 0.721 0.408 0.865 0.577 CB 1.577 105 residues pruned to eliminate duplicates Z: 91 55.156 2.263 0.729 0.448 0.922 0.544 CA 1.700 91 residues pruned to eliminate duplicates Z: 9 2.863 1.627 0.417 0.265 0.750 0.375 CB 0.766 Z: 74 39.954 2.233 0.689 0.356 0.877 0.562 CB 1.653 74 residues pruned to eliminate duplicates Z: 13 5.783 1.650 0.288 0.383 0.667 0.583 CB 1.335 9 residues pruned to eliminate duplicates Z: 16 17.062 1.949 0.998 0.484 0.867 0.600 CB 1.327 16 residues pruned to eliminate duplicates Z: 8 12.308 1.746 0.587 0.833 1.000 0.857 CA 1.259 8 residues pruned to eliminate duplicates Z: 146 70.293 2.209 0.798 0.444 0.938 0.600 CB 1.660 169 residues pruned to eliminate duplicates Z: 22 19.016 2.084 0.519 0.507 0.810 0.619 CB 1.608 22 residues pruned to eliminate duplicates Z: 81 44.067 2.217 0.710 0.400 0.900 0.538 CB 1.605 81 residues pruned to eliminate duplicates Z: 16 6.041 1.662 0.515 0.255 0.667 0.467 CB 1.230 Z: 14 15.289 1.905 0.579 0.502 0.846 0.692 CB 1.662 14 residues pruned to eliminate duplicates Z: 49 31.001 2.183 0.607 0.454 0.812 0.542 CB 1.646 49 residues pruned to eliminate duplicates Z: 8 2.420 1.416 0.604 0.081 0.714 0.429 CB 0.969 8 residues pruned to eliminate duplicates Z: 30 11.156 1.778 0.506 0.313 0.759 0.483 CB 1.255 35 residues pruned to eliminate duplicates Z: 7 6.539 1.807 0.115 0.696 0.833 0.833 N 1.330 7 residues pruned to eliminate duplicates Z: 30 27.721 2.079 0.914 0.482 0.931 0.552 CB 1.415 30 residues pruned to eliminate duplicates Z: 146 63.921 2.232 0.779 0.435 0.883 0.607 CB 1.619 146 residues pruned to eliminate duplicates Z: 15 11.805 1.957 0.286 0.471 0.857 0.643 CB 1.506 15 residues pruned to eliminate duplicates 6 1.898 1.613 0.425 0.295 0.600 0.400 CB 0.774 ? Z: 10 4.064 1.527 0.221 0.469 0.778 0.444 CB 0.964 Z: 72 41.140 2.182 0.680 0.394 0.930 0.521 CB 1.603 72 residues pruned to eliminate duplicates Z: 7 11.334 1.888 0.755 0.428 1.000 0.667 CB 1.504 Z: 94 53.363 2.196 0.749 0.442 0.925 0.581 CA 1.652 94 residues pruned to eliminate duplicates Z: 24 20.534 1.963 0.855 0.485 0.870 0.478 CB 1.374 24 residues pruned to eliminate duplicates Z: 90 52.608 2.250 0.754 0.458 0.921 0.596 CA 1.601 90 residues pruned to eliminate duplicates Z: 28 21.919 1.984 0.774 0.464 0.926 0.593 CB 1.343 28 residues pruned to eliminate duplicates Z: 104 45.356 2.150 0.600 0.415 0.864 0.563 CB 1.643 104 residues pruned to eliminate duplicates 9 1.872 1.735 0.020 0.392 0.750 0.625 CB 0.559 ? Z: 19 27.939 2.100 0.778 0.659 0.944 0.778 CA 1.611 19 residues pruned to eliminate duplicates Z: 19 15.141 2.005 0.485 0.428 0.889 0.611 CA 1.453 19 residues pruned to eliminate duplicates Z: 6 2.570 1.967 0.115 0.406 1.000 0.600 CB 0.578 Z: 9 3.463 1.681 0.309 0.254 0.625 0.375 CB 1.180 9 residues pruned to eliminate duplicates Z: 8 4.478 1.684 -0.132 0.622 1.000 0.714 CB 1.032 Z: 19 26.726 2.137 0.925 0.508 0.944 0.611 CA 1.609 19 residues pruned to eliminate duplicates Z: 12 13.284 2.031 0.701 0.400 0.727 0.455 CA 1.771 12 residues pruned to eliminate duplicates Z: 83 42.095 2.237 0.707 0.368 0.866 0.537 CA 1.620 83 residues pruned to eliminate duplicates Z: 16 5.021 1.608 0.308 0.332 0.800 0.467 CB 0.927 Z: 14 19.233 2.083 0.786 0.438 1.000 0.769 CB 1.528 14 residues pruned to eliminate duplicates Z: 57 34.466 2.227 0.638 0.377 0.875 0.607 CB 1.645 57 residues pruned to eliminate duplicates Z: 27 20.906 2.020 0.447 0.518 0.923 0.654 CB 1.493 27 residues pruned to eliminate duplicates Z: 6 8.254 1.815 0.481 0.694 0.800 0.600 CB 1.437 Z: 11 4.836 1.583 0.088 0.356 0.900 0.500 CB 1.153 Z: 8 3.024 1.626 0.266 0.218 0.714 0.429 N 1.083 8 residues pruned to eliminate duplicates Z: 9 8.255 1.700 0.289 0.508 1.000 0.500 CB 1.322 9 residues pruned to eliminate duplicates Z: 11 9.729 1.803 0.665 0.430 0.800 0.500 CB 1.377 Z: 32 21.009 2.201 0.646 0.333 0.806 0.677 CA 1.550 32 residues pruned to eliminate duplicates Z: 9 2.952 1.826 0.095 0.363 0.875 0.500 CB 0.692 6 residues pruned to eliminate duplicates Z: 9 2.631 1.591 0.092 0.376 0.875 0.500 CB 0.698 Z: 16 15.958 1.965 0.667 0.502 0.800 0.600 CB 1.569 16 residues pruned to eliminate duplicates Z: 9 9.990 1.820 0.487 0.422 1.000 0.625 CB 1.414 9 residues pruned to eliminate duplicates Z: 22 17.451 1.909 0.721 0.394 0.952 0.571 CB 1.361 22 residues pruned to eliminate duplicates Z: 7 17.040 2.114 0.544 0.767 1.000 0.500 N 1.682 7 residues pruned to eliminate duplicates Z: 13 18.709 2.105 0.718 0.538 0.917 0.750 CB 1.569 18 residues pruned to eliminate duplicates Z: 79 45.797 2.285 0.650 0.432 0.897 0.538 CA 1.644 79 residues pruned to eliminate duplicates Z: 7 9.151 1.655 0.222 0.780 1.000 0.833 CB 1.444 Z: 33 20.413 1.953 0.666 0.457 0.875 0.406 CB 1.324 33 residues pruned to eliminate duplicates Z: 9 6.124 1.709 0.059 0.583 0.875 0.750 C 1.263 Z: 73 49.389 2.225 0.784 0.464 0.889 0.542 CA 1.711 73 residues pruned to eliminate duplicates Z: 11 11.745 2.049 0.958 0.392 0.700 0.400 N 1.482 Z: 6 4.312 1.723 0.287 0.685 0.800 0.800 CB 0.917 6 residues pruned to eliminate duplicates Z: 44 28.483 2.114 0.749 0.435 0.837 0.488 CA 1.501 44 residues pruned to eliminate duplicates Z: 7 4.337 1.524 0.525 0.271 0.833 0.500 N 1.186 Z: 11 6.722 1.560 0.473 0.278 0.900 0.600 CB 1.322 Z: 7 5.502 1.527 0.797 0.473 0.833 0.667 CB 1.009 Z: 9 4.515 1.556 0.442 0.516 0.750 0.500 CB 0.934 Z: 20 28.035 2.110 1.178 0.500 0.947 0.684 CB 1.477 20 residues pruned to eliminate duplicates Z: 18 18.732 1.910 1.202 0.459 0.882 0.588 CB 1.276 29 residues pruned to eliminate duplicates Z: 86 44.511 2.199 0.667 0.390 0.906 0.553 CB 1.634 86 residues pruned to eliminate duplicates Z: 6 6.075 1.750 0.047 0.706 1.000 0.800 CA 1.230 6 residues pruned to eliminate duplicates Z: 13 5.170 1.656 0.710 0.271 0.750 0.417 CB 0.912 13 residues pruned to eliminate duplicates Z: 7 5.774 1.419 0.271 0.872 1.000 0.833 CB 0.952 Z: 13 7.853 1.796 0.550 0.481 0.750 0.583 CA 1.106 24 residues pruned to eliminate duplicates Z: 10 2.406 1.614 0.423 0.166 0.667 0.333 CB 0.787 10 residues pruned to eliminate duplicates Z: 20 15.810 1.857 0.687 0.469 0.842 0.632 CB 1.420 20 residues pruned to eliminate duplicates Z: 23 24.454 2.050 1.177 0.492 0.818 0.455 CB 1.439 23 residues pruned to eliminate duplicates Z: 8 7.049 1.738 0.678 0.513 0.857 0.571 CB 1.052 Using tripeptides from previous cycle as seeds Z: 6 9.168 1.740 0.286 0.778 1.000 1.000 CB 1.434 6 residues pruned to eliminate duplicates Z: 6 2.451 1.498 0.039 0.432 1.000 0.600 CA 0.756 6 residues pruned to eliminate duplicates Z: 54 36.585 2.109 0.678 0.466 0.906 0.509 CB 1.624 54 residues pruned to eliminate duplicates Z: 25 19.962 2.093 0.415 0.514 0.875 0.542 CB 1.551 25 residues pruned to eliminate duplicates Z: 27 17.712 2.013 0.427 0.482 0.846 0.500 CB 1.455 27 residues pruned to eliminate duplicates Z: 26 17.405 2.046 0.359 0.477 0.840 0.600 CB 1.526 26 residues pruned to eliminate duplicates Z: 44 27.876 2.155 0.611 0.431 0.814 0.488 CB 1.615 44 residues pruned to eliminate duplicates Z: 26 20.340 2.095 0.465 0.497 0.840 0.600 CB 1.583 26 residues pruned to eliminate duplicates Z: 23 13.867 1.910 0.328 0.433 0.864 0.636 CB 1.446 23 residues pruned to eliminate duplicates Z: 8 5.063 2.029 0.356 0.487 0.714 0.714 CB 0.987 8 residues pruned to eliminate duplicates Z: 93 48.210 2.201 0.705 0.413 0.891 0.522 CB 1.645 93 residues pruned to eliminate duplicates Z: 27 21.706 2.053 0.542 0.493 0.923 0.538 CB 1.466 27 residues pruned to eliminate duplicates Z: 102 48.776 2.219 0.721 0.414 0.842 0.545 CB 1.652 102 residues pruned to eliminate duplicates Z: 47 28.615 2.159 0.803 0.331 0.848 0.587 CA 1.539 47 residues pruned to eliminate duplicates Z: 106 50.208 2.157 0.710 0.410 0.876 0.505 CB 1.667 106 residues pruned to eliminate duplicates Z: 49 29.664 2.168 0.845 0.293 0.854 0.521 CB 1.579 49 residues pruned to eliminate duplicates Z: 72 49.090 2.268 0.838 0.417 0.915 0.592 CA 1.665 72 residues pruned to eliminate duplicates Z: 58 35.704 2.176 0.662 0.396 0.895 0.614 CA 1.632 58 residues pruned to eliminate duplicates Z: 44 29.109 2.163 0.669 0.405 0.837 0.581 CB 1.624 44 residues pruned to eliminate duplicates Z: 80 42.381 2.231 0.627 0.414 0.873 0.595 CB 1.645 80 residues pruned to eliminate duplicates Z: 30 18.562 2.081 0.514 0.443 0.828 0.586 CB 1.402 30 residues pruned to eliminate duplicates Z: 56 29.971 2.148 0.703 0.367 0.836 0.473 CA 1.523 56 residues pruned to eliminate duplicates Z: 45 31.230 2.147 0.755 0.397 0.886 0.568 CB 1.571 45 residues pruned to eliminate duplicates Z: 106 49.177 2.165 0.727 0.408 0.876 0.486 CB 1.612 106 residues pruned to eliminate duplicates Z: 55 33.504 2.186 0.679 0.385 0.889 0.537 CA 1.579 55 residues pruned to eliminate duplicates Z: 77 53.627 2.256 0.879 0.411 0.921 0.618 CA 1.730 77 residues pruned to eliminate duplicates Z: 41 22.441 2.094 0.685 0.319 0.825 0.525 CB 1.488 41 residues pruned to eliminate duplicates Z: 58 30.367 2.138 0.627 0.370 0.842 0.632 CB 1.579 58 residues pruned to eliminate duplicates Z: 82 43.757 2.224 0.695 0.407 0.877 0.556 CB 1.623 82 residues pruned to eliminate duplicates Z: 82 45.665 2.240 0.719 0.405 0.877 0.568 CB 1.661 82 residues pruned to eliminate duplicates Z: 59 34.161 2.129 0.674 0.392 0.897 0.586 CA 1.574 59 residues pruned to eliminate duplicates Z: 44 29.783 2.178 0.630 0.433 0.860 0.605 CA 1.593 44 residues pruned to eliminate duplicates Z: 34 26.382 2.203 0.781 0.389 0.818 0.515 CB 1.610 34 residues pruned to eliminate duplicates Z: 78 43.203 2.136 0.765 0.410 0.922 0.545 CB 1.556 78 residues pruned to eliminate duplicates Z: 111 50.414 2.152 0.708 0.409 0.882 0.527 CB 1.632 111 residues pruned to eliminate duplicates Z: 55 31.873 2.202 0.727 0.346 0.833 0.593 CA 1.618 55 residues pruned to eliminate duplicates Z: 81 48.552 2.251 0.686 0.421 0.913 0.625 CA 1.701 81 residues pruned to eliminate duplicates Z: 73 49.295 2.267 0.789 0.424 0.903 0.639 CA 1.718 73 residues pruned to eliminate duplicates Z: 59 41.215 2.263 0.758 0.400 0.897 0.569 CB 1.687 59 residues pruned to eliminate duplicates Z: 56 35.419 2.199 0.696 0.402 0.891 0.709 CA 1.593 56 residues pruned to eliminate duplicates Z: 102 56.235 2.222 0.703 0.433 0.941 0.554 CA 1.685 102 residues pruned to eliminate duplicates Z: 13 19.057 2.323 0.734 0.418 1.000 0.833 CA 1.487 13 residues pruned to eliminate duplicates Z: 57 31.063 2.149 0.725 0.340 0.857 0.446 CB 1.556 57 residues pruned to eliminate duplicates Z: 52 40.993 2.323 0.747 0.401 0.902 0.549 CA 1.739 52 residues pruned to eliminate duplicates Z: 103 53.548 2.201 0.800 0.420 0.882 0.578 CB 1.648 103 residues pruned to eliminate duplicates Z: 59 35.812 2.189 0.793 0.377 0.897 0.603 CB 1.524 59 residues pruned to eliminate duplicates Z: 79 48.703 2.178 0.847 0.406 0.910 0.564 CB 1.663 79 residues pruned to eliminate duplicates Z: 85 51.605 2.171 0.785 0.453 0.940 0.560 CB 1.621 85 residues pruned to eliminate duplicates Z: 59 44.280 2.214 0.701 0.442 0.948 0.603 CB 1.729 59 residues pruned to eliminate duplicates Z: 101 50.992 2.198 0.761 0.418 0.880 0.560 CB 1.630 101 residues pruned to eliminate duplicates Z: 57 43.861 2.234 0.761 0.434 0.946 0.571 CB 1.685 57 residues pruned to eliminate duplicates Z: 75 43.826 2.191 0.767 0.396 0.919 0.554 CB 1.598 75 residues pruned to eliminate duplicates Z: 79 43.339 2.187 0.763 0.391 0.859 0.474 CB 1.664 79 residues pruned to eliminate duplicates Z: 105 51.173 2.171 0.777 0.413 0.865 0.596 CA 1.647 105 residues pruned to eliminate duplicates Z: 102 53.280 2.209 0.687 0.437 0.911 0.574 CA 1.667 102 residues pruned to eliminate duplicates Z: 47 42.602 2.280 0.818 0.439 0.935 0.587 CA 1.727 47 residues pruned to eliminate duplicates Z: 103 58.022 2.204 0.818 0.441 0.922 0.588 CB 1.653 103 residues pruned to eliminate duplicates Z: 39 36.376 2.314 0.707 0.481 0.895 0.605 CB 1.703 39 residues pruned to eliminate duplicates Z: 73 45.406 2.252 0.707 0.412 0.917 0.472 CB 1.665 73 residues pruned to eliminate duplicates Z: 57 46.188 2.285 0.808 0.450 0.929 0.589 CA 1.694 57 residues pruned to eliminate duplicates Z: 85 47.077 2.152 0.806 0.428 0.893 0.536 CB 1.595 85 residues pruned to eliminate duplicates Z: 75 52.024 2.258 0.849 0.441 0.919 0.608 CA 1.676 75 residues pruned to eliminate duplicates Z: 91 54.490 2.208 0.842 0.445 0.911 0.589 CA 1.640 91 residues pruned to eliminate duplicates Z: 70 43.541 2.166 0.825 0.446 0.855 0.551 CB 1.639 70 residues pruned to eliminate duplicates Z: 103 51.862 2.180 0.786 0.422 0.882 0.578 CB 1.620 103 residues pruned to eliminate duplicates Z: 80 51.865 2.189 0.859 0.424 0.924 0.582 CB 1.680 80 residues pruned to eliminate duplicates Z: 103 51.978 2.179 0.729 0.428 0.902 0.588 CB 1.631 103 residues pruned to eliminate duplicates Z: 59 48.470 2.229 0.857 0.461 0.931 0.655 CA 1.718 59 residues pruned to eliminate duplicates Z: 79 50.544 2.223 0.865 0.439 0.859 0.538 CA 1.712 79 residues pruned to eliminate duplicates Z: 36 29.689 2.098 0.727 0.451 0.886 0.629 CB 1.644 36 residues pruned to eliminate duplicates Z: 105 49.540 2.170 0.686 0.416 0.913 0.635 CB 1.587 105 residues pruned to eliminate duplicates Z: 83 51.793 2.182 0.768 0.481 0.902 0.585 CB 1.675 83 residues pruned to eliminate duplicates Z: 59 47.320 2.241 0.794 0.475 0.931 0.603 CA 1.702 59 residues pruned to eliminate duplicates Z: 101 57.439 2.189 0.855 0.453 0.920 0.600 CB 1.613 101 residues pruned to eliminate duplicates Z: 36 31.701 2.055 0.793 0.478 0.914 0.600 CB 1.626 36 residues pruned to eliminate duplicates Z: 82 49.609 2.205 0.833 0.419 0.901 0.568 CB 1.646 82 residues pruned to eliminate duplicates Z: 61 43.244 2.208 0.743 0.466 0.900 0.550 CA 1.668 61 residues pruned to eliminate duplicates Z: 54 43.111 2.228 0.809 0.480 0.887 0.528 CA 1.690 54 residues pruned to eliminate duplicates Z: 93 49.803 2.203 0.781 0.440 0.880 0.522 CB 1.599 93 residues pruned to eliminate duplicates Z: 61 40.239 2.210 0.797 0.436 0.833 0.567 CA 1.676 61 residues pruned to eliminate duplicates Z: 35 28.706 2.093 0.747 0.440 0.882 0.559 CB 1.623 35 residues pruned to eliminate duplicates Z: 58 47.827 2.227 0.833 0.498 0.912 0.632 CB 1.704 58 residues pruned to eliminate duplicates Z: 87 55.098 2.148 0.841 0.474 0.942 0.558 CB 1.637 87 residues pruned to eliminate duplicates Z: 53 50.951 2.233 0.882 0.520 0.962 0.635 CA 1.714 53 residues pruned to eliminate duplicates Z: 81 50.690 2.236 0.893 0.416 0.900 0.538 CB 1.624 81 residues pruned to eliminate duplicates Z: 60 42.846 2.224 0.770 0.455 0.881 0.610 CA 1.684 60 residues pruned to eliminate duplicates Z: 132 52.830 2.154 0.775 0.409 0.840 0.565 CB 1.581 132 residues pruned to eliminate duplicates Z: 79 53.422 2.203 0.942 0.424 0.910 0.577 CB 1.682 79 residues pruned to eliminate duplicates Z: 101 54.546 2.216 0.726 0.457 0.910 0.590 CB 1.638 101 residues pruned to eliminate duplicates Z: 106 52.486 2.210 0.726 0.436 0.867 0.562 CB 1.656 106 residues pruned to eliminate duplicates Z: 100 53.180 2.199 0.792 0.439 0.899 0.646 CB 1.607 100 residues pruned to eliminate duplicates Z: 76 47.514 2.188 0.820 0.454 0.893 0.587 CB 1.617 76 residues pruned to eliminate duplicates Z: 126 59.460 2.173 0.802 0.445 0.904 0.592 CB 1.591 126 residues pruned to eliminate duplicates Z: 59 49.003 2.234 0.869 0.467 0.914 0.534 CA 1.745 59 residues pruned to eliminate duplicates Z: 104 54.954 2.168 0.901 0.402 0.903 0.544 CB 1.614 104 residues pruned to eliminate duplicates Z: 60 45.702 2.188 0.772 0.455 0.932 0.525 CB 1.724 60 residues pruned to eliminate duplicates Z: 118 60.393 2.218 0.887 0.431 0.863 0.598 CB 1.659 118 residues pruned to eliminate duplicates Z: 106 56.293 2.202 0.846 0.437 0.886 0.571 CB 1.627 106 residues pruned to eliminate duplicates Z: 17 22.391 2.204 1.138 0.429 0.875 0.625 CB 1.462 17 residues pruned to eliminate duplicates Z: 19 27.999 2.185 1.023 0.522 0.944 0.500 CB 1.546 19 residues pruned to eliminate duplicates Z: 26 22.186 2.045 0.784 0.446 0.800 0.520 CA 1.607 26 residues pruned to eliminate duplicates Z: 20 21.998 2.113 1.016 0.411 0.842 0.579 CB 1.544 20 residues pruned to eliminate duplicates Z: 16 13.178 1.984 0.869 0.305 0.733 0.267 CA 1.554 16 residues pruned to eliminate duplicates Z: 29 27.760 2.150 0.969 0.471 0.857 0.393 CB 1.489 29 residues pruned to eliminate duplicates Z: 19 24.184 2.181 0.847 0.452 0.944 0.556 CB 1.575 19 residues pruned to eliminate duplicates Z: 21 17.104 2.072 0.732 0.404 0.800 0.600 CB 1.474 21 residues pruned to eliminate duplicates Z: 30 24.169 2.143 0.760 0.422 0.897 0.448 CB 1.439 30 residues pruned to eliminate duplicates Z: 30 28.459 2.146 0.907 0.452 0.966 0.483 CB 1.406 30 residues pruned to eliminate duplicates Z: 30 29.996 2.110 1.002 0.425 0.966 0.552 CB 1.476 30 residues pruned to eliminate duplicates Z: 29 28.968 2.140 0.946 0.488 0.893 0.607 CB 1.491 29 residues pruned to eliminate duplicates Z: 30 28.824 2.141 0.872 0.447 0.931 0.517 CB 1.514 30 residues pruned to eliminate duplicates Z: 30 28.697 2.118 1.001 0.450 0.931 0.621 CB 1.422 30 residues pruned to eliminate duplicates Z: 30 28.235 2.120 0.879 0.427 0.966 0.655 CB 1.470 30 residues pruned to eliminate duplicates Z: 30 26.710 2.123 0.778 0.489 0.931 0.690 CB 1.428 30 residues pruned to eliminate duplicates Z: 48 29.613 1.996 0.738 0.412 0.957 0.638 CB 1.425 48 residues pruned to eliminate duplicates Z: 30 28.658 2.110 0.906 0.468 0.966 0.517 CB 1.416 30 residues pruned to eliminate duplicates Z: 30 28.587 2.132 0.808 0.449 1.000 0.690 CB 1.451 30 residues pruned to eliminate duplicates Z: 48 30.230 2.030 0.740 0.395 0.936 0.574 CB 1.489 48 residues pruned to eliminate duplicates Z: 12 11.238 1.711 0.834 0.492 0.909 0.545 CB 1.198 20 residues pruned to eliminate duplicates Z: 132 58.764 2.169 0.818 0.454 0.878 0.550 CB 1.555 132 residues pruned to eliminate duplicates Z: 30 29.202 2.138 0.889 0.446 0.966 0.483 CB 1.470 30 residues pruned to eliminate duplicates Z: 31 24.745 2.075 0.850 0.422 0.900 0.567 CB 1.418 31 residues pruned to eliminate duplicates Z: 30 26.091 2.139 0.834 0.455 0.897 0.586 CB 1.442 30 residues pruned to eliminate duplicates Z: 48 30.060 1.990 0.789 0.413 0.957 0.766 CB 1.409 48 residues pruned to eliminate duplicates Z: 35 34.223 2.282 0.832 0.449 0.882 0.588 CB 1.676 43 residues pruned to eliminate duplicates Z: 6 3.404 1.732 0.526 0.258 0.800 0.600 CA 0.950 Z: 6 4.042 1.546 1.303 0.405 0.800 0.400 CA 0.701 Z: 6 3.499 1.409 0.799 0.424 1.000 0.800 CA 0.668 Z: 6 7.981 1.911 0.528 0.446 1.000 1.000 CA 1.293 6 residues pruned to eliminate duplicates Z: 91 50.708 2.260 0.680 0.409 0.911 0.544 CA 1.700 97 residues pruned to eliminate duplicates Z: 105 51.168 2.234 0.647 0.423 0.865 0.577 CB 1.707 105 residues pruned to eliminate duplicates Z: 36 31.609 2.240 0.882 0.400 0.857 0.600 CA 1.644 36 residues pruned to eliminate duplicates Z: 30 30.196 2.278 0.762 0.412 0.862 0.655 CA 1.778 30 residues pruned to eliminate duplicates Z: 90 53.791 2.289 0.714 0.431 0.933 0.629 CA 1.674 90 residues pruned to eliminate duplicates Z: 146 62.230 2.228 0.738 0.407 0.883 0.552 CB 1.667 146 residues pruned to eliminate duplicates Z: 93 51.593 2.247 0.694 0.420 0.902 0.576 CB 1.702 93 residues pruned to eliminate duplicates Z: 45 33.799 2.265 0.723 0.396 0.864 0.500 CB 1.688 45 residues pruned to eliminate duplicates Z: 145 66.175 2.200 0.780 0.426 0.931 0.556 CB 1.634 145 residues pruned to eliminate duplicates Z: 45 34.522 2.282 0.795 0.420 0.841 0.545 CB 1.642 45 residues pruned to eliminate duplicates Z: 7 11.991 1.802 1.172 0.726 0.833 0.167 CA 1.224 7 residues pruned to eliminate duplicates Z: 146 64.126 2.247 0.678 0.422 0.924 0.572 CB 1.658 146 residues pruned to eliminate duplicates Z: 90 54.695 2.281 0.708 0.440 0.933 0.517 CA 1.697 90 residues pruned to eliminate duplicates Z: 91 53.726 2.263 0.768 0.415 0.922 0.578 CA 1.678 91 residues pruned to eliminate duplicates Z: 95 53.441 2.215 0.759 0.433 0.915 0.585 CA 1.658 95 residues pruned to eliminate duplicates Z: 106 57.172 2.229 0.757 0.441 0.905 0.571 CB 1.673 106 residues pruned to eliminate duplicates Z: 39 28.027 2.175 0.821 0.359 0.895 0.579 CB 1.494 39 residues pruned to eliminate duplicates Z: 58 39.794 2.298 0.767 0.390 0.895 0.667 CA 1.630 58 residues pruned to eliminate duplicates Z: 102 62.015 2.273 0.781 0.460 0.931 0.653 CA 1.707 102 residues pruned to eliminate duplicates Z: 60 39.763 2.232 0.773 0.360 0.898 0.593 CA 1.693 60 residues pruned to eliminate duplicates Z: 103 53.357 2.261 0.657 0.427 0.902 0.608 CA 1.687 103 residues pruned to eliminate duplicates Z: 89 53.620 2.301 0.693 0.446 0.909 0.568 CB 1.707 89 residues pruned to eliminate duplicates Z: 78 43.934 2.270 0.696 0.401 0.870 0.558 CA 1.659 78 residues pruned to eliminate duplicates Z: 122 67.042 2.254 0.872 0.459 0.893 0.603 CA 1.688 131 residues pruned to eliminate duplicates Z: 6 6.507 1.646 0.541 0.665 0.800 0.400 CB 1.231 6 residues pruned to eliminate duplicates Z: 91 52.563 2.274 0.750 0.438 0.900 0.600 CA 1.649 91 residues pruned to eliminate duplicates Z: 101 55.629 2.238 0.789 0.447 0.900 0.620 CA 1.630 101 residues pruned to eliminate duplicates Z: 107 58.311 2.244 0.812 0.423 0.906 0.547 CB 1.667 107 residues pruned to eliminate duplicates Z: 120 62.527 2.240 0.785 0.441 0.908 0.597 CA 1.678 120 residues pruned to eliminate duplicates Z: 103 59.314 2.283 0.806 0.448 0.882 0.637 CA 1.703 103 residues pruned to eliminate duplicates Z: 45 38.835 2.283 0.926 0.407 0.909 0.705 CA 1.615 45 residues pruned to eliminate duplicates Z: 105 50.785 2.228 0.673 0.394 0.875 0.548 CA 1.708 105 residues pruned to eliminate duplicates Z: 7 3.958 1.761 0.493 0.369 0.833 0.500 CA 0.848 7 residues pruned to eliminate duplicates Z: 104 57.325 2.258 0.802 0.440 0.883 0.515 CA 1.671 104 residues pruned to eliminate duplicates Z: 137 61.732 2.230 0.775 0.427 0.890 0.500 CB 1.622 137 residues pruned to eliminate duplicates Z: 105 60.140 2.271 0.792 0.436 0.913 0.548 CA 1.695 105 residues pruned to eliminate duplicates Z: 91 54.109 2.271 0.749 0.434 0.922 0.567 CA 1.666 91 residues pruned to eliminate duplicates Z: 92 50.226 2.278 0.712 0.409 0.923 0.538 CA 1.610 92 residues pruned to eliminate duplicates Z: 135 62.014 2.211 0.723 0.420 0.918 0.545 CA 1.666 135 residues pruned to eliminate duplicates Z: 146 68.047 2.236 0.789 0.423 0.924 0.545 CB 1.656 146 residues pruned to eliminate duplicates Z: 46 39.976 2.272 0.785 0.447 0.933 0.511 CA 1.663 46 residues pruned to eliminate duplicates Z: 76 44.562 2.291 0.694 0.397 0.893 0.600 CA 1.655 76 residues pruned to eliminate duplicates Z: 65 41.833 2.250 0.693 0.414 0.906 0.516 CA 1.658 65 residues pruned to eliminate duplicates Z: 78 49.676 2.317 0.703 0.434 0.935 0.597 CA 1.643 78 residues pruned to eliminate duplicates Z: 104 55.629 2.271 0.736 0.443 0.893 0.544 CA 1.650 104 residues pruned to eliminate duplicates Z: 60 41.229 2.286 0.696 0.443 0.898 0.508 CA 1.633 60 residues pruned to eliminate duplicates Z: 105 56.773 2.245 0.820 0.434 0.875 0.587 CA 1.668 105 residues pruned to eliminate duplicates Z: 105 52.691 2.242 0.684 0.431 0.875 0.567 CA 1.679 105 residues pruned to eliminate duplicates Z: 109 59.146 2.202 0.784 0.452 0.935 0.528 CB 1.627 117 residues pruned to eliminate duplicates Z: 7 16.251 1.863 1.039 0.754 1.000 0.500 CA 1.393 7 residues pruned to eliminate duplicates Z: 103 61.205 2.209 0.811 0.451 0.961 0.539 CA 1.659 103 residues pruned to eliminate duplicates Z: 7 16.343 2.099 1.028 0.710 0.833 0.333 CA 1.554 7 residues pruned to eliminate duplicates Z: 87 52.602 2.174 0.832 0.488 0.930 0.512 CA 1.549 87 residues pruned to eliminate duplicates Z: 91 46.229 2.119 0.646 0.457 0.933 0.522 CB 1.563 91 residues pruned to eliminate duplicates Z: 129 68.497 2.263 0.853 0.467 0.906 0.594 CA 1.648 129 residues pruned to eliminate duplicates Z: 90 53.086 2.271 0.744 0.448 0.933 0.517 CA 1.607 90 residues pruned to eliminate duplicates Z: 134 65.424 2.228 0.819 0.441 0.902 0.534 CA 1.649 134 residues pruned to eliminate duplicates Z: 22 24.093 2.106 0.714 0.526 0.952 0.619 CB 1.490 22 residues pruned to eliminate duplicates Z: 117 57.512 2.189 0.709 0.437 0.931 0.474 CB 1.635 117 residues pruned to eliminate duplicates Z: 91 51.814 2.278 0.814 0.410 0.900 0.489 CA 1.614 91 residues pruned to eliminate duplicates Z: 49 29.553 2.064 0.638 0.472 0.854 0.521 CA 1.520 49 residues pruned to eliminate duplicates Z: 105 54.387 2.235 0.749 0.457 0.885 0.529 CA 1.612 105 residues pruned to eliminate duplicates Z: 72 39.740 2.163 0.714 0.438 0.901 0.493 CA 1.505 72 residues pruned to eliminate duplicates Z: 23 28.506 2.196 0.730 0.601 0.909 0.500 CA 1.598 23 residues pruned to eliminate duplicates Z: 74 49.832 2.161 0.788 0.479 0.973 0.630 CB 1.585 74 residues pruned to eliminate duplicates Z: 20 22.131 2.116 0.643 0.575 0.895 0.526 CB 1.518 20 residues pruned to eliminate duplicates Z: 92 48.056 2.162 0.748 0.448 0.890 0.549 CA 1.581 92 residues pruned to eliminate duplicates Z: 61 38.853 2.210 0.731 0.438 0.867 0.483 CB 1.613 61 residues pruned to eliminate duplicates Z: 93 51.554 2.248 0.789 0.420 0.880 0.511 CA 1.649 93 residues pruned to eliminate duplicates Z: 35 32.775 2.118 0.803 0.510 0.882 0.588 CA 1.652 35 residues pruned to eliminate duplicates Z: 146 69.418 2.233 0.798 0.443 0.938 0.607 CA 1.623 146 residues pruned to eliminate duplicates Z: 90 50.970 2.187 0.744 0.455 0.921 0.539 CA 1.610 90 residues pruned to eliminate duplicates Z: 75 49.020 2.121 0.844 0.474 0.932 0.649 CB 1.605 75 residues pruned to eliminate duplicates Z: 103 61.576 2.252 0.859 0.468 0.912 0.539 CA 1.650 103 residues pruned to eliminate duplicates Z: 18 24.751 2.106 1.091 0.524 0.824 0.471 CA 1.616 18 residues pruned to eliminate duplicates Z: 33 24.256 2.126 0.654 0.439 0.812 0.500 CA 1.598 33 residues pruned to eliminate duplicates Z: 56 44.248 2.147 0.870 0.483 0.945 0.691 CB 1.600 56 residues pruned to eliminate duplicates Z: 56 42.021 2.172 0.925 0.445 0.909 0.545 CB 1.578 56 residues pruned to eliminate duplicates Z: 100 55.356 2.184 0.848 0.436 0.899 0.485 CA 1.638 100 residues pruned to eliminate duplicates Z: 57 40.919 2.142 0.837 0.446 0.929 0.536 CB 1.581 57 residues pruned to eliminate duplicates Z: 55 40.774 2.162 0.890 0.457 0.907 0.556 CB 1.564 56 residues pruned to eliminate duplicates Z: 7 3.131 1.845 0.477 0.216 0.667 0.167 CA 0.982 7 residues pruned to eliminate duplicates Z: 58 40.977 2.126 0.969 0.433 0.912 0.544 CB 1.524 57 residues pruned to eliminate duplicates Z: 6 3.179 1.505 0.782 0.361 0.800 0.200 C 0.770 Z: 8 12.755 1.859 1.084 0.483 1.000 0.429 CA 1.267 9 residues pruned to eliminate duplicates Z: 6 7.091 1.650 0.817 0.485 1.000 0.600 CA 1.075 6 residues pruned to eliminate duplicates Z: 45 34.950 2.170 0.876 0.422 0.932 0.659 CB 1.506 45 residues pruned to eliminate duplicates Z: 29 39.835 2.216 1.061 0.545 1.000 0.643 CB 1.577 29 residues pruned to eliminate duplicates Z: 47 36.267 2.130 0.893 0.406 0.957 0.609 CB 1.530 47 residues pruned to eliminate duplicates Z: 45 34.754 2.139 0.827 0.437 0.955 0.591 CB 1.500 45 residues pruned to eliminate duplicates Z: 46 38.038 2.152 0.833 0.436 1.000 0.489 CB 1.536 46 residues pruned to eliminate duplicates Z: 37 25.501 2.064 0.863 0.390 0.917 0.417 CB 1.355 37 residues pruned to eliminate duplicates Z: 46 39.786 2.157 0.972 0.443 0.956 0.644 CB 1.548 46 residues pruned to eliminate duplicates Z: 47 38.325 2.135 0.958 0.424 0.957 0.543 CB 1.530 47 residues pruned to eliminate duplicates Z: 31 32.225 2.173 0.991 0.494 0.900 0.633 CB 1.520 31 residues pruned to eliminate duplicates Z: 32 31.778 2.105 1.079 0.470 0.871 0.581 CA 1.544 32 residues pruned to eliminate duplicates Z: 45 39.793 2.181 0.950 0.429 0.977 0.523 CB 1.554 45 residues pruned to eliminate duplicates Z: 29 32.633 2.192 1.059 0.503 0.893 0.643 CB 1.526 29 residues pruned to eliminate duplicates Z: 44 33.506 2.188 0.837 0.424 0.930 0.651 CB 1.479 44 residues pruned to eliminate duplicates Z: 50 32.412 2.065 0.782 0.395 0.959 0.612 CB 1.467 50 residues pruned to eliminate duplicates Z: 29 25.883 2.198 0.686 0.407 0.964 0.536 CB 1.509 29 residues pruned to eliminate duplicates Z: 45 34.544 2.183 0.872 0.420 0.932 0.614 CB 1.486 45 residues pruned to eliminate duplicates Z: 59 43.025 2.121 0.941 0.427 0.966 0.586 CB 1.533 59 residues pruned to eliminate duplicates Z: 47 31.053 2.106 0.769 0.373 0.978 0.543 CB 1.439 47 residues pruned to eliminate duplicates Z: 46 29.363 2.135 0.713 0.367 0.933 0.511 CB 1.478 46 residues pruned to eliminate duplicates Z: 33 33.056 2.107 1.007 0.479 0.969 0.594 CB 1.457 33 residues pruned to eliminate duplicates Z: 45 39.195 2.178 0.895 0.431 0.977 0.682 CB 1.573 45 residues pruned to eliminate duplicates Z: 45 35.640 2.172 0.888 0.407 0.955 0.591 CB 1.514 45 residues pruned to eliminate duplicates Z: 46 32.393 2.133 0.776 0.401 0.911 0.556 CB 1.552 46 residues pruned to eliminate duplicates Z: 49 33.791 2.079 0.866 0.404 0.958 0.562 CB 1.452 49 residues pruned to eliminate duplicates Z: 45 37.354 2.169 0.895 0.438 0.977 0.568 CB 1.495 45 residues pruned to eliminate duplicates Z: 32 23.485 2.063 0.761 0.386 0.935 0.613 CB 1.401 32 residues pruned to eliminate duplicates Z: 46 37.723 2.153 0.897 0.417 1.000 0.533 CB 1.502 46 residues pruned to eliminate duplicates Z: 46 36.489 2.162 0.847 0.417 0.978 0.578 CB 1.520 46 residues pruned to eliminate duplicates Z: 46 34.650 2.137 0.917 0.387 0.956 0.600 CB 1.487 46 residues pruned to eliminate duplicates Z: 45 32.020 2.173 0.764 0.363 0.932 0.500 CB 1.565 45 residues pruned to eliminate duplicates Z: 16 12.094 1.949 0.461 0.361 0.867 0.467 CA 1.469 16 residues pruned to eliminate duplicates Z: 45 36.156 2.181 0.870 0.384 0.977 0.500 CB 1.548 45 residues pruned to eliminate duplicates Z: 33 26.376 2.081 0.792 0.407 0.938 0.594 CB 1.472 33 residues pruned to eliminate duplicates Z: 46 37.393 2.152 0.916 0.394 0.956 0.600 CB 1.582 46 residues pruned to eliminate duplicates Z: 15 7.116 1.665 0.594 0.259 0.714 0.286 CA 1.322 9 residues pruned to eliminate duplicates 292 residues left after pruning, divided into chains as follows: A: 147 B: 145 CC for partial structure against native data = 41.15 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.667, Connect. = 0.775 for dens.mod. cycle 1 = 0.300, Contrast = 0.762, Connect. = 0.794 for dens.mod. cycle 2 = 0.300, Contrast = 0.925, Connect. = 0.811 for dens.mod. cycle 3 = 0.300, Contrast = 0.951, Connect. = 0.812 for dens.mod. cycle 4 = 0.300, Contrast = 0.971, Connect. = 0.813 for dens.mod. cycle 5 = 0.300, Contrast = 0.977, Connect. = 0.814 for dens.mod. cycle 6 = 0.300, Contrast = 0.982, Connect. = 0.815 for dens.mod. cycle 7 = 0.300, Contrast = 0.983, Connect. = 0.816 for dens.mod. cycle 8 = 0.300, Contrast = 0.982, Connect. = 0.816 for dens.mod. cycle 9 = 0.300, Contrast = 0.982, Connect. = 0.817 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1819 peaks > 0.5 sigma used to seed fragment search Space for about 622 unique residues taking solvent into account 408 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 14.214 2.230 0.391 0.807 0.833 0.500 CA 1.718 B: 30 23.527 2.104 0.699 0.439 0.931 0.552 CB 1.398 C: 14 25.031 2.219 1.177 0.530 0.846 0.538 CA 1.649 D: 8 6.730 1.473 0.889 0.643 0.714 0.429 CA 1.119 E: 64 34.350 2.165 0.699 0.393 0.841 0.476 CA 1.567 F: 105 51.684 2.177 0.722 0.430 0.894 0.577 CB 1.626 73 residues pruned to eliminate duplicates G: 13 30.363 2.190 1.226 0.627 1.000 0.750 CA 1.596 14 residues pruned to eliminate duplicates H: 8 12.722 1.896 0.287 0.838 1.000 0.571 CB 1.473 8 residues pruned to eliminate duplicates I: 101 51.535 2.192 0.732 0.431 0.900 0.570 CB 1.620 101 residues pruned to eliminate duplicates J: 57 37.916 2.170 0.738 0.433 0.911 0.518 CB 1.581 14 residues pruned to eliminate duplicates K: 31 31.175 2.163 0.885 0.423 0.967 0.633 CB 1.563 31 residues pruned to eliminate duplicates L: 59 45.234 2.196 0.909 0.475 0.879 0.586 CB 1.654 59 residues pruned to eliminate duplicates M: 91 48.070 2.256 0.706 0.412 0.856 0.544 CA 1.687 8 residues pruned to eliminate duplicates N: 47 43.204 2.253 0.811 0.447 0.978 0.609 CB 1.686 47 residues pruned to eliminate duplicates O: 104 53.663 2.244 0.726 0.402 0.893 0.563 CB 1.694 104 residues pruned to eliminate duplicates P: 8 6.212 1.343 0.570 0.741 1.000 0.571 CB 0.897 Q: 8 8.457 1.901 0.082 0.775 0.857 0.714 N 1.422 8 residues pruned to eliminate duplicates R: 148 68.898 2.216 0.825 0.441 0.925 0.551 CB 1.614 147 residues pruned to eliminate duplicates S: 19 19.755 2.104 0.834 0.367 0.889 0.444 CB 1.566 28 residues pruned to eliminate duplicates T: 10 19.020 2.032 0.706 0.731 1.000 0.556 CA 1.485 10 residues pruned to eliminate duplicates U: 25 14.661 1.963 0.685 0.363 0.708 0.583 CB 1.480 25 residues pruned to eliminate duplicates V: 15 15.399 2.069 0.714 0.317 0.929 0.571 CA 1.529 15 residues pruned to eliminate duplicates W: 7 14.491 1.971 0.919 0.819 1.000 1.000 CA 1.186 7 residues pruned to eliminate duplicates X: 61 49.744 2.179 0.896 0.512 0.933 0.567 CA 1.645 61 residues pruned to eliminate duplicates Y: 46 37.851 2.157 0.923 0.437 0.933 0.600 CB 1.556 46 residues pruned to eliminate duplicates Z: 103 56.380 2.202 0.742 0.446 0.931 0.529 CA 1.652 102 residues pruned to eliminate duplicates Z: 111 57.670 2.240 0.769 0.432 0.909 0.582 CA 1.639 111 residues pruned to eliminate duplicates Z: 71 44.731 2.259 0.841 0.402 0.900 0.586 CB 1.583 71 residues pruned to eliminate duplicates Z: 46 34.714 2.152 0.763 0.441 0.978 0.644 CB 1.483 46 residues pruned to eliminate duplicates Z: 13 17.209 1.794 1.017 0.544 0.917 0.500 CB 1.435 Z: 24 27.267 2.215 0.690 0.506 0.913 0.522 CA 1.654 24 residues pruned to eliminate duplicates Z: 58 41.454 2.254 0.734 0.431 0.895 0.579 CA 1.687 58 residues pruned to eliminate duplicates Z: 58 44.921 2.201 0.858 0.476 0.877 0.632 CB 1.700 58 residues pruned to eliminate duplicates Z: 14 19.568 2.040 0.977 0.488 0.846 0.538 CA 1.609 14 residues pruned to eliminate duplicates Z: 7 7.800 1.463 0.583 0.635 1.000 0.667 C 1.212 7 residues pruned to eliminate duplicates Z: 108 53.966 2.202 0.717 0.433 0.888 0.570 CA 1.665 109 residues pruned to eliminate duplicates Z: 7 9.847 1.900 0.651 0.513 0.833 0.833 CA 1.517 Z: 48 27.638 2.101 0.659 0.380 0.894 0.447 CB 1.470 48 residues pruned to eliminate duplicates Z: 7 8.766 1.787 0.877 0.754 0.833 0.333 CA 1.021 7 residues pruned to eliminate duplicates Z: 93 55.449 2.260 0.797 0.432 0.913 0.587 CA 1.673 93 residues pruned to eliminate duplicates Z: 13 20.490 2.206 0.728 0.553 0.917 0.583 CB 1.607 13 residues pruned to eliminate duplicates Z: 21 19.530 2.038 1.017 0.312 0.850 0.450 CA 1.540 21 residues pruned to eliminate duplicates Z: 56 37.142 2.225 0.898 0.361 0.891 0.636 CA 1.547 56 residues pruned to eliminate duplicates Z: 47 37.696 2.131 0.911 0.421 0.957 0.630 CB 1.550 46 residues pruned to eliminate duplicates Z: 18 27.305 2.211 0.850 0.535 1.000 0.647 CB 1.564 18 residues pruned to eliminate duplicates Z: 36 32.654 2.143 0.819 0.483 0.886 0.686 CA 1.626 36 residues pruned to eliminate duplicates Z: 54 36.187 2.247 0.746 0.370 0.887 0.528 CB 1.642 54 residues pruned to eliminate duplicates Z: 28 21.107 2.042 0.677 0.466 0.852 0.481 CB 1.442 28 residues pruned to eliminate duplicates Z: 47 27.495 2.081 0.704 0.388 0.870 0.609 CB 1.481 31 residues pruned to eliminate duplicates Z: 105 57.093 2.205 0.797 0.429 0.923 0.548 CB 1.647 102 residues pruned to eliminate duplicates Z: 93 45.903 2.199 0.683 0.423 0.891 0.576 CA 1.572 93 residues pruned to eliminate duplicates Z: 81 44.705 2.229 0.722 0.424 0.887 0.525 CA 1.588 81 residues pruned to eliminate duplicates Z: 7 10.606 1.759 1.351 0.628 0.833 0.500 CA 1.114 7 residues pruned to eliminate duplicates Z: 58 44.653 2.256 0.666 0.472 0.965 0.614 CA 1.678 61 residues pruned to eliminate duplicates Z: 39 33.369 2.247 0.735 0.402 0.921 0.526 CB 1.671 39 residues pruned to eliminate duplicates Z: 11 20.065 1.871 0.950 0.715 1.000 0.600 CA 1.431 11 residues pruned to eliminate duplicates Z: 64 39.088 2.230 0.769 0.425 0.857 0.524 CA 1.575 64 residues pruned to eliminate duplicates Z: 43 28.917 2.161 0.670 0.370 0.905 0.500 CB 1.570 43 residues pruned to eliminate duplicates Z: 10 15.268 1.981 0.531 0.760 1.000 0.889 CA 1.331 10 residues pruned to eliminate duplicates Z: 33 29.849 2.087 0.889 0.495 0.906 0.594 CB 1.485 33 residues pruned to eliminate duplicates Z: 59 44.712 2.217 0.766 0.464 0.914 0.638 CB 1.703 59 residues pruned to eliminate duplicates Z: 79 40.538 2.161 0.664 0.432 0.897 0.564 CA 1.526 147 residues pruned to eliminate duplicates Z: 47 32.503 2.077 0.839 0.424 0.957 0.587 CB 1.419 Z: 28 38.541 2.245 1.055 0.545 0.963 0.593 CB 1.598 28 residues pruned to eliminate duplicates Z: 19 25.034 2.169 0.572 0.588 1.000 0.611 CA 1.590 19 residues pruned to eliminate duplicates 6 1.292 1.753 0.626 0.412 0.600 0.600 CB 0.370 ? Z: 9 16.919 2.033 0.643 0.874 1.000 0.500 CB 1.303 Z: 59 38.971 2.226 0.576 0.437 0.931 0.621 CB 1.671 59 residues pruned to eliminate duplicates Z: 30 23.555 2.115 0.758 0.433 0.966 0.690 CB 1.306 30 residues pruned to eliminate duplicates Z: 6 11.478 1.727 0.718 0.750 1.000 0.800 CA 1.383 6 residues pruned to eliminate duplicates Z: 22 23.530 2.287 0.758 0.357 0.952 0.524 CA 1.564 22 residues pruned to eliminate duplicates Z: 41 33.986 2.145 0.771 0.501 0.875 0.550 CB 1.614 41 residues pruned to eliminate duplicates Z: 61 46.423 2.231 0.785 0.499 0.917 0.600 CA 1.643 61 residues pruned to eliminate duplicates Z: 14 20.332 2.099 0.966 0.597 0.846 0.692 CB 1.472 Z: 146 63.994 2.208 0.763 0.437 0.890 0.586 CA 1.638 146 residues pruned to eliminate duplicates Z: 9 8.957 1.978 0.149 0.815 1.000 0.750 CB 1.060 9 residues pruned to eliminate duplicates Z: 7 8.413 1.476 0.923 0.716 1.000 0.833 CA 0.995 7 residues pruned to eliminate duplicates Z: 21 19.131 2.126 0.632 0.457 0.850 0.650 CB 1.516 21 residues pruned to eliminate duplicates Z: 11 12.532 1.857 0.752 0.478 0.900 0.700 CB 1.383 11 residues pruned to eliminate duplicates Z: 62 44.858 2.240 0.779 0.449 0.902 0.590 CB 1.684 62 residues pruned to eliminate duplicates Z: 84 39.714 2.193 0.686 0.399 0.831 0.530 CB 1.578 84 residues pruned to eliminate duplicates Z: 28 16.802 1.956 0.617 0.420 0.815 0.593 CB 1.365 28 residues pruned to eliminate duplicates Z: 105 56.561 2.236 0.752 0.429 0.913 0.596 CA 1.668 105 residues pruned to eliminate duplicates Z: 20 17.062 2.038 0.882 0.420 0.842 0.632 CB 1.318 20 residues pruned to eliminate duplicates Z: 105 49.984 2.147 0.718 0.447 0.885 0.567 CB 1.587 105 residues pruned to eliminate duplicates Z: 56 42.135 2.203 0.779 0.463 0.891 0.545 CB 1.689 56 residues pruned to eliminate duplicates Z: 44 30.850 2.189 0.744 0.403 0.837 0.512 CB 1.629 44 residues pruned to eliminate duplicates Z: 55 33.407 2.105 0.775 0.392 0.870 0.519 CA 1.568 55 residues pruned to eliminate duplicates Z: 25 19.537 2.140 0.931 0.427 0.708 0.375 CB 1.471 25 residues pruned to eliminate duplicates Z: 43 33.225 2.153 0.812 0.418 0.905 0.595 CA 1.582 43 residues pruned to eliminate duplicates Z: 10 10.733 1.803 0.430 0.568 0.889 0.889 CB 1.462 10 residues pruned to eliminate duplicates Z: 8 5.670 1.780 0.299 0.339 0.857 0.429 N 1.289 Z: 45 28.645 2.215 0.742 0.342 0.795 0.591 CB 1.671 45 residues pruned to eliminate duplicates Z: 60 47.811 2.214 0.837 0.482 0.949 0.593 CB 1.642 60 residues pruned to eliminate duplicates Z: 90 50.274 2.249 0.706 0.426 0.888 0.607 CA 1.690 90 residues pruned to eliminate duplicates Z: 83 46.544 2.212 0.721 0.436 0.890 0.622 CB 1.621 83 residues pruned to eliminate duplicates Z: 77 49.925 2.174 0.794 0.480 0.921 0.618 CB 1.626 133 residues pruned to eliminate duplicates Z: 8 2.490 1.895 0.688 0.338 0.714 0.429 CB 0.492 Z: 57 40.369 2.127 0.811 0.413 0.964 0.589 CB 1.592 14 residues pruned to eliminate duplicates Z: 56 41.657 2.163 0.803 0.479 0.891 0.618 CB 1.651 56 residues pruned to eliminate duplicates Z: 27 31.780 2.179 1.057 0.443 0.923 0.577 CA 1.598 27 residues pruned to eliminate duplicates Z: 10 10.973 1.787 0.501 0.768 1.000 0.889 CB 1.075 10 residues pruned to eliminate duplicates Z: 18 5.021 1.696 0.416 0.194 0.588 0.412 N 1.242 Z: 7 15.727 1.951 0.636 0.861 1.000 0.833 CA 1.478 7 residues pruned to eliminate duplicates Z: 72 44.271 2.204 0.632 0.451 0.915 0.563 CA 1.678 129 residues pruned to eliminate duplicates Z: 54 48.089 2.232 0.774 0.511 0.981 0.604 CA 1.681 54 residues pruned to eliminate duplicates Z: 20 14.081 1.989 0.321 0.515 0.895 0.684 CB 1.354 20 residues pruned to eliminate duplicates Z: 56 43.286 2.293 0.801 0.417 0.909 0.527 CB 1.696 56 residues pruned to eliminate duplicates Z: 7 12.669 2.140 0.318 0.758 0.833 0.833 CA 1.749 7 residues pruned to eliminate duplicates Z: 13 13.601 1.875 0.545 0.477 1.000 0.583 N 1.387 13 residues pruned to eliminate duplicates Z: 10 9.865 1.794 0.553 0.555 1.000 0.556 CB 1.119 Z: 14 4.439 1.670 0.656 0.231 0.615 0.308 CB 0.990 Z: 46 38.242 2.219 0.886 0.448 0.889 0.733 CB 1.617 46 residues pruned to eliminate duplicates Z: 12 15.295 2.035 0.980 0.473 0.818 0.636 CB 1.438 12 residues pruned to eliminate duplicates Z: 31 24.528 2.084 0.711 0.465 0.867 0.567 CB 1.502 31 residues pruned to eliminate duplicates Z: 9 7.565 1.968 0.680 0.510 0.875 0.750 CB 0.915 9 residues pruned to eliminate duplicates Z: 58 46.757 2.248 0.802 0.454 0.930 0.649 CB 1.722 58 residues pruned to eliminate duplicates Z: 60 43.933 2.194 0.722 0.467 0.932 0.508 CB 1.679 60 residues pruned to eliminate duplicates Z: 59 45.351 2.229 0.751 0.463 0.914 0.569 CB 1.734 59 residues pruned to eliminate duplicates Z: 18 19.508 2.163 0.626 0.450 0.882 0.647 CB 1.605 18 residues pruned to eliminate duplicates Z: 10 11.188 1.907 0.962 0.471 0.889 0.556 N 1.154 Z: 45 35.790 2.220 0.863 0.443 0.886 0.523 CB 1.561 45 residues pruned to eliminate duplicates Z: 24 18.357 1.994 0.615 0.383 0.913 0.609 CB 1.475 25 residues pruned to eliminate duplicates Z: 105 57.906 2.203 0.770 0.461 0.923 0.538 CB 1.642 105 residues pruned to eliminate duplicates Z: 19 23.654 2.137 0.936 0.467 0.889 0.667 CB 1.568 Z: 6 5.031 1.733 0.793 0.471 0.800 0.800 CB 0.932 Z: 46 37.701 2.141 0.704 0.527 0.911 0.689 CB 1.647 46 residues pruned to eliminate duplicates Z: 7 14.742 1.958 0.610 0.831 1.000 0.667 CA 1.433 7 residues pruned to eliminate duplicates Z: 67 33.002 2.084 0.752 0.387 0.864 0.561 CB 1.453 67 residues pruned to eliminate duplicates Z: 6 4.077 1.579 0.631 0.554 0.600 0.400 N 1.119 Z: 12 5.861 1.610 0.162 0.460 0.909 0.273 CB 1.082 Z: 16 16.806 1.949 0.643 0.496 0.933 0.600 CB 1.457 16 residues pruned to eliminate duplicates Z: 32 31.674 2.286 0.893 0.391 0.871 0.613 CA 1.694 32 residues pruned to eliminate duplicates Z: 91 48.497 2.257 0.645 0.424 0.878 0.556 CA 1.698 91 residues pruned to eliminate duplicates Z: 42 36.594 2.220 0.773 0.487 0.902 0.488 CA 1.630 42 residues pruned to eliminate duplicates Z: 14 21.124 2.219 1.153 0.365 0.923 0.538 CA 1.536 14 residues pruned to eliminate duplicates Z: 7 2.732 1.460 0.905 0.248 0.833 0.500 N 0.643 Z: 14 9.285 1.635 0.605 0.527 0.692 0.385 CA 1.380 14 residues pruned to eliminate duplicates Z: 105 52.822 2.235 0.782 0.435 0.846 0.567 CA 1.644 105 residues pruned to eliminate duplicates Z: 9 3.361 1.640 0.351 0.291 0.750 0.625 CB 0.904 9 residues pruned to eliminate duplicates Z: 16 20.292 2.187 0.653 0.582 0.933 0.533 CA 1.434 16 residues pruned to eliminate duplicates Z: 102 53.196 2.218 0.726 0.423 0.881 0.485 CB 1.700 102 residues pruned to eliminate duplicates Z: 8 9.802 1.927 0.794 0.480 0.714 0.571 CB 1.531 Z: 105 51.488 2.185 0.749 0.430 0.865 0.606 CB 1.641 105 residues pruned to eliminate duplicates Z: 13 9.568 2.113 0.277 0.327 0.833 0.500 CA 1.485 13 residues pruned to eliminate duplicates Z: 16 10.162 1.904 0.526 0.306 0.867 0.600 CB 1.293 6 residues pruned to eliminate duplicates Z: 46 25.240 2.054 0.764 0.397 0.844 0.578 CB 1.372 46 residues pruned to eliminate duplicates Z: 6 3.395 1.713 0.164 0.478 0.600 0.400 C 1.298 Z: 9 2.871 1.708 0.059 0.202 0.750 0.375 CB 1.065 Z: 64 36.260 2.160 0.532 0.411 0.905 0.540 CB 1.675 64 residues pruned to eliminate duplicates Z: 13 4.989 1.696 0.256 0.221 0.833 0.250 CB 1.125 Z: 93 52.447 2.205 0.871 0.434 0.880 0.620 CB 1.612 93 residues pruned to eliminate duplicates Z: 6 7.081 1.625 0.927 0.689 1.000 0.600 N 0.850 6 residues pruned to eliminate duplicates Z: 46 36.630 2.155 0.831 0.432 0.956 0.667 CB 1.555 34 residues pruned to eliminate duplicates Z: 52 31.255 2.003 0.668 0.438 0.922 0.549 CA 1.515 52 residues pruned to eliminate duplicates Z: 108 50.736 2.228 0.769 0.382 0.860 0.505 CA 1.640 108 residues pruned to eliminate duplicates Z: 6 8.082 1.750 0.339 0.640 1.000 0.400 CB 1.353 Z: 7 6.565 1.587 0.894 0.859 1.000 0.667 CA 0.656 Z: 32 19.393 2.048 0.482 0.431 0.839 0.613 CB 1.470 32 residues pruned to eliminate duplicates Z: 6 3.446 1.339 0.239 0.817 1.000 1.000 CA 0.706 6 residues pruned to eliminate duplicates Z: 44 30.858 2.147 0.645 0.440 0.907 0.581 CB 1.562 44 residues pruned to eliminate duplicates Z: 10 13.498 1.887 0.879 0.729 0.889 0.667 CA 1.161 10 residues pruned to eliminate duplicates Z: 15 3.580 1.632 0.402 0.320 0.643 0.357 CB 0.794 Z: 6 2.926 1.416 0.151 0.488 0.800 0.800 CB 1.016 Z: 9 15.739 1.990 0.995 0.855 0.750 0.625 CA 1.380 Z: 56 36.215 2.132 0.729 0.457 0.927 0.582 CB 1.493 54 residues pruned to eliminate duplicates Z: 8 2.549 1.512 0.704 0.422 0.571 0.429 CB 0.710 Z: 16 11.102 1.855 0.720 0.412 0.867 0.600 CB 1.136 16 residues pruned to eliminate duplicates Z: 7 8.563 1.937 0.702 0.629 0.667 0.500 CB 1.410 11 residues pruned to eliminate duplicates Z: 7 3.660 1.518 0.671 0.311 0.833 0.500 N 0.872 Z: 7 3.564 1.544 0.723 0.345 0.667 0.500 CA 0.971 Z: 9 7.508 1.556 0.530 0.381 1.000 0.375 CB 1.266 Z: 6 3.969 1.130 0.666 0.759 1.000 0.600 CA 0.748 Z: 102 54.591 2.212 0.789 0.413 0.891 0.594 CB 1.687 102 residues pruned to eliminate duplicates Z: 22 16.713 2.063 0.721 0.400 0.762 0.429 CB 1.498 22 residues pruned to eliminate duplicates Z: 10 11.431 1.889 0.458 0.760 0.889 0.667 CA 1.235 10 residues pruned to eliminate duplicates Z: 11 12.396 1.891 0.578 0.647 0.900 0.900 CB 1.273 11 residues pruned to eliminate duplicates Z: 58 39.081 2.257 0.790 0.409 0.895 0.614 CA 1.576 58 residues pruned to eliminate duplicates Z: 45 36.205 2.161 0.819 0.429 1.000 0.591 CB 1.495 45 residues pruned to eliminate duplicates Z: 36 28.832 2.121 0.708 0.431 1.000 0.571 CB 1.446 36 residues pruned to eliminate duplicates Z: 14 21.255 1.861 1.036 0.690 0.846 0.769 CB 1.545 16 residues pruned to eliminate duplicates Z: 130 56.521 2.170 0.776 0.437 0.884 0.550 CB 1.560 133 residues pruned to eliminate duplicates Z: 46 41.931 2.233 0.833 0.474 0.933 0.467 CA 1.681 46 residues pruned to eliminate duplicates Z: 75 56.259 2.151 0.912 0.507 0.973 0.635 CB 1.623 131 residues pruned to eliminate duplicates Z: 18 21.292 2.150 0.713 0.485 0.882 0.647 CB 1.614 18 residues pruned to eliminate duplicates Z: 10 6.982 1.682 0.617 0.330 1.000 0.444 CB 1.032 Z: 12 8.302 1.885 0.479 0.411 0.727 0.636 CB 1.355 12 residues pruned to eliminate duplicates Z: 13 5.264 1.747 0.183 0.324 0.750 0.250 N 1.189 Z: 35 19.326 1.954 0.611 0.390 0.824 0.471 CB 1.436 35 residues pruned to eliminate duplicates 6 1.853 1.617 0.087 0.297 1.000 0.400 CB 0.591 ? Z: 13 27.807 1.961 1.287 0.753 0.917 0.833 CB 1.559 30 residues pruned to eliminate duplicates Z: 9 11.134 1.734 0.538 0.747 0.875 0.750 CA 1.353 Z: 11 5.075 1.670 0.429 0.282 0.900 0.500 CB 0.956 Z: 7 10.158 2.039 0.470 0.408 1.000 0.667 CB 1.525 7 residues pruned to eliminate duplicates Z: 133 64.844 2.216 0.779 0.424 0.932 0.591 CA 1.662 133 residues pruned to eliminate duplicates Z: 8 4.438 1.860 0.081 0.613 1.000 0.714 CB 0.750 Z: 52 33.724 2.198 0.657 0.400 0.863 0.529 CB 1.670 52 residues pruned to eliminate duplicates Z: 68 43.951 2.282 0.738 0.422 0.896 0.567 CA 1.640 68 residues pruned to eliminate duplicates Z: 8 2.560 1.946 0.256 0.226 0.714 0.286 CB 0.763 8 residues pruned to eliminate duplicates Z: 8 4.018 1.777 0.120 0.386 0.857 0.286 CB 1.005 Z: 9 5.233 1.835 0.291 0.383 0.625 0.375 CB 1.414 Z: 22 19.463 2.003 0.777 0.463 0.905 0.571 CB 1.368 11 residues pruned to eliminate duplicates Z: 11 10.517 1.734 0.594 0.789 1.000 0.700 CB 0.934 11 residues pruned to eliminate duplicates Z: 13 14.412 1.787 0.743 0.497 0.917 0.583 CB 1.462 13 residues pruned to eliminate duplicates Z: 10 22.963 1.987 1.003 0.785 1.000 0.667 CB 1.498 Z: 7 3.260 1.185 0.473 0.656 0.833 0.167 CB 0.791 Z: 28 36.195 2.213 1.089 0.472 1.000 0.593 CB 1.550 17 residues pruned to eliminate duplicates Z: 9 12.562 1.859 0.914 0.483 1.000 0.750 CB 1.269 Z: 25 17.161 2.067 0.301 0.446 0.875 0.500 CB 1.575 25 residues pruned to eliminate duplicates Z: 9 10.535 1.902 0.799 0.771 0.750 0.625 CB 1.142 9 residues pruned to eliminate duplicates Z: 6 3.079 1.864 -0.089 0.486 0.600 0.600 CB 1.370 Z: 12 12.984 2.029 0.912 0.385 0.727 0.636 CB 1.568 12 residues pruned to eliminate duplicates Z: 7 9.223 1.847 1.027 0.410 0.833 0.500 CA 1.326 7 residues pruned to eliminate duplicates Z: 12 5.286 1.641 0.299 0.396 1.000 0.545 CB 0.834 Z: 46 32.620 2.116 0.771 0.408 0.933 0.533 CB 1.531 36 residues pruned to eliminate duplicates Z: 14 7.369 1.801 0.481 0.341 0.769 0.385 CB 1.185 6 1.680 1.548 0.157 0.521 0.800 0.600 CB 0.514 ? Z: 22 17.295 1.945 0.619 0.386 0.952 0.762 CB 1.420 17 residues pruned to eliminate duplicates Z: 25 24.733 2.162 0.750 0.560 0.833 0.542 CA 1.510 34 residues pruned to eliminate duplicates Z: 6 3.344 1.700 -0.114 0.637 0.800 0.600 CB 1.091 Z: 10 5.563 1.771 0.236 0.424 0.889 0.778 CB 1.032 9 residues pruned to eliminate duplicates Z: 14 7.247 1.893 0.586 0.361 0.615 0.385 CB 1.263 2 residues pruned to eliminate duplicates Z: 91 49.112 2.215 0.711 0.412 0.933 0.522 CB 1.604 92 residues pruned to eliminate duplicates Z: 60 38.011 2.188 0.666 0.410 0.898 0.559 CB 1.661 60 residues pruned to eliminate duplicates Z: 121 61.217 2.201 0.792 0.430 0.925 0.600 CA 1.647 121 residues pruned to eliminate duplicates Z: 12 12.697 1.994 0.420 0.374 1.000 0.636 CB 1.548 12 residues pruned to eliminate duplicates Z: 11 8.992 1.837 0.587 0.484 0.800 0.700 CB 1.240 Z: 83 52.387 2.160 0.841 0.474 0.939 0.573 CB 1.591 83 residues pruned to eliminate duplicates Z: 6 5.486 1.904 0.869 0.325 0.600 0.400 CB 1.393 6 residues pruned to eliminate duplicates Z: 78 48.212 2.217 0.795 0.406 0.922 0.597 CB 1.652 78 residues pruned to eliminate duplicates Z: 78 47.093 2.216 0.845 0.406 0.870 0.558 CA 1.664 78 residues pruned to eliminate duplicates Z: 32 22.768 1.977 0.927 0.435 0.871 0.452 CB 1.318 32 residues pruned to eliminate duplicates Z: 11 14.200 1.818 0.711 0.745 1.000 0.800 CA 1.160 11 residues pruned to eliminate duplicates Z: 8 4.824 1.817 0.398 0.219 0.714 0.571 CB 1.399 8 residues pruned to eliminate duplicates Z: 146 65.838 2.207 0.825 0.434 0.890 0.552 CB 1.632 146 residues pruned to eliminate duplicates Z: 19 12.687 1.989 0.522 0.417 0.833 0.611 CB 1.293 19 residues pruned to eliminate duplicates Z: 23 14.664 1.911 0.941 0.329 0.909 0.636 CB 1.119 23 residues pruned to eliminate duplicates Z: 11 5.366 1.501 0.421 0.427 0.800 0.500 N 1.072 Z: 29 21.206 1.994 0.793 0.429 0.893 0.357 CB 1.351 40 residues pruned to eliminate duplicates Z: 6 3.577 1.214 1.233 0.547 0.800 0.200 N 0.705 Z: 83 38.171 2.096 0.654 0.433 0.841 0.463 CB 1.549 83 residues pruned to eliminate duplicates Z: 146 69.072 2.226 0.722 0.440 0.938 0.586 CB 1.697 146 residues pruned to eliminate duplicates 7 1.336 1.495 0.742 0.263 0.500 0.333 N 0.549 ? Z: 36 28.464 2.049 0.739 0.488 0.914 0.657 CB 1.495 36 residues pruned to eliminate duplicates Z: 53 50.930 2.259 0.875 0.525 0.942 0.558 CA 1.728 53 residues pruned to eliminate duplicates Z: 6 2.773 1.469 0.183 0.480 0.800 0.600 O 0.911 Z: 28 28.585 2.179 0.769 0.469 0.926 0.556 CB 1.590 28 residues pruned to eliminate duplicates Z: 33 17.084 2.017 0.530 0.384 0.781 0.406 CB 1.416 33 residues pruned to eliminate duplicates Z: 19 18.753 2.071 0.678 0.417 0.833 0.667 CA 1.664 19 residues pruned to eliminate duplicates Z: 75 43.588 2.196 0.726 0.395 0.905 0.514 CB 1.650 75 residues pruned to eliminate duplicates Z: 7 12.717 1.969 0.848 0.530 1.000 1.000 CB 1.386 7 residues pruned to eliminate duplicates Z: 10 2.400 1.395 0.676 0.378 0.667 0.444 CB 0.585 Z: 59 28.384 2.048 0.543 0.424 0.879 0.483 CB 1.451 59 residues pruned to eliminate duplicates Z: 12 5.544 1.643 0.309 0.298 0.818 0.545 O 1.192 12 residues pruned to eliminate duplicates Z: 6 4.823 1.511 0.425 0.770 0.800 0.600 CA 0.986 6 residues pruned to eliminate duplicates Z: 25 19.374 1.973 0.726 0.467 0.833 0.625 CB 1.441 10 residues pruned to eliminate duplicates Z: 6 2.643 1.592 -0.212 0.567 0.800 0.400 N 1.104 Z: 17 5.711 1.527 0.362 0.254 0.750 0.312 N 1.213 15 residues pruned to eliminate duplicates Z: 50 29.465 2.158 0.700 0.377 0.837 0.510 CB 1.564 50 residues pruned to eliminate duplicates Z: 29 29.418 2.154 0.995 0.463 0.821 0.607 CA 1.636 29 residues pruned to eliminate duplicates Z: 7 5.933 1.401 0.910 0.366 0.833 0.500 N 1.254 Z: 7 6.864 1.788 0.542 0.491 1.000 0.667 CB 1.025 Z: 9 10.238 1.987 0.802 0.465 0.750 0.500 CB 1.396 Z: 103 53.636 2.215 0.761 0.437 0.892 0.559 CB 1.629 103 residues pruned to eliminate duplicates Z: 39 31.028 2.111 0.870 0.440 0.868 0.684 CB 1.561 39 residues pruned to eliminate duplicates Z: 47 34.475 2.083 0.811 0.419 0.957 0.609 CB 1.533 48 residues pruned to eliminate duplicates Z: 9 5.911 1.604 0.703 0.369 0.625 0.375 N 1.407 8 residues pruned to eliminate duplicates Z: 19 18.407 2.004 0.654 0.446 0.889 0.556 CA 1.557 19 residues pruned to eliminate duplicates Z: 6 6.238 1.444 0.287 0.794 1.000 1.000 CB 1.160 Z: 28 22.740 2.069 0.830 0.443 0.889 0.593 CB 1.379 28 residues pruned to eliminate duplicates Z: 27 32.357 2.140 0.933 0.568 0.923 0.577 CA 1.556 27 residues pruned to eliminate duplicates Z: 7 9.237 1.564 0.720 0.800 1.000 0.333 CA 1.078 7 residues pruned to eliminate duplicates Z: 6 4.295 1.757 0.120 0.462 0.800 0.600 CB 1.268 Using tripeptides from previous cycle as seeds Z: 6 4.694 1.484 0.696 0.414 1.000 0.800 CA 0.913 5 residues pruned to eliminate duplicates Z: 6 4.326 1.625 0.895 0.392 0.800 0.600 CA 0.880 6 residues pruned to eliminate duplicates Z: 106 54.556 2.221 0.725 0.444 0.895 0.590 CA 1.644 105 residues pruned to eliminate duplicates Z: 6 5.722 1.722 1.068 0.306 0.800 0.600 CA 1.115 6 residues pruned to eliminate duplicates Z: 103 55.596 2.271 0.715 0.442 0.882 0.559 CB 1.700 104 residues pruned to eliminate duplicates Z: 6 8.980 1.979 0.341 0.447 1.000 0.800 CA 1.598 6 residues pruned to eliminate duplicates Z: 146 73.202 2.243 0.795 0.458 0.938 0.579 CB 1.682 147 residues pruned to eliminate duplicates Z: 6 5.897 1.836 0.115 0.639 1.000 0.400 CB 1.131 6 residues pruned to eliminate duplicates Z: 146 68.252 2.242 0.749 0.439 0.910 0.572 CB 1.690 146 residues pruned to eliminate duplicates Z: 107 53.495 2.235 0.675 0.424 0.906 0.594 CA 1.660 107 residues pruned to eliminate duplicates Z: 75 44.371 2.298 0.690 0.368 0.905 0.554 CB 1.691 75 residues pruned to eliminate duplicates Z: 93 52.639 2.260 0.718 0.427 0.902 0.576 CA 1.690 154 residues pruned to eliminate duplicates Z: 92 51.663 2.272 0.754 0.412 0.890 0.582 CA 1.674 92 residues pruned to eliminate duplicates Z: 104 58.731 2.274 0.760 0.449 0.922 0.592 CA 1.651 104 residues pruned to eliminate duplicates Z: 92 51.726 2.258 0.738 0.422 0.879 0.560 CA 1.704 92 residues pruned to eliminate duplicates Z: 147 59.181 2.181 0.783 0.382 0.884 0.562 CB 1.616 147 residues pruned to eliminate duplicates Z: 102 61.369 2.283 0.787 0.453 0.921 0.614 CA 1.705 102 residues pruned to eliminate duplicates Z: 8 11.739 2.107 1.035 0.564 1.000 0.571 CA 0.973 8 residues pruned to eliminate duplicates Z: 117 60.485 2.255 0.808 0.433 0.871 0.474 CA 1.696 117 residues pruned to eliminate duplicates Z: 145 69.960 2.249 0.774 0.432 0.938 0.569 CA 1.672 145 residues pruned to eliminate duplicates Z: 57 41.551 2.272 0.827 0.369 0.911 0.625 CA 1.689 57 residues pruned to eliminate duplicates Z: 77 39.044 2.144 0.761 0.381 0.868 0.539 CB 1.551 43 residues pruned to eliminate duplicates Z: 6 4.829 1.733 0.473 0.404 0.800 0.600 N 1.169 6 residues pruned to eliminate duplicates Z: 91 52.478 2.288 0.693 0.436 0.900 0.556 CA 1.695 91 residues pruned to eliminate duplicates Z: 138 65.762 2.214 0.805 0.434 0.912 0.577 CA 1.649 138 residues pruned to eliminate duplicates Z: 88 50.563 2.282 0.763 0.410 0.885 0.598 CA 1.673 88 residues pruned to eliminate duplicates Z: 135 62.477 2.236 0.698 0.428 0.910 0.612 CA 1.683 135 residues pruned to eliminate duplicates Z: 103 58.911 2.278 0.759 0.448 0.912 0.578 CA 1.684 103 residues pruned to eliminate duplicates Z: 45 33.871 2.257 0.721 0.406 0.886 0.659 CA 1.637 45 residues pruned to eliminate duplicates Z: 92 49.782 2.249 0.692 0.416 0.901 0.582 CA 1.662 92 residues pruned to eliminate duplicates Z: 57 40.314 2.271 0.861 0.377 0.893 0.589 CA 1.629 57 residues pruned to eliminate duplicates Z: 77 43.559 2.218 0.725 0.404 0.855 0.447 CB 1.690 77 residues pruned to eliminate duplicates Z: 33 30.781 2.228 0.880 0.395 0.906 0.625 CA 1.601 33 residues pruned to eliminate duplicates Z: 131 67.327 2.261 0.820 0.466 0.900 0.577 CA 1.650 131 residues pruned to eliminate duplicates Z: 135 69.021 2.231 0.854 0.430 0.940 0.552 CB 1.647 135 residues pruned to eliminate duplicates Z: 65 40.644 2.214 0.756 0.410 0.875 0.562 CB 1.641 65 residues pruned to eliminate duplicates Z: 72 41.491 2.163 0.685 0.434 0.873 0.577 CB 1.657 72 residues pruned to eliminate duplicates Z: 149 66.164 2.224 0.796 0.410 0.905 0.534 CB 1.652 149 residues pruned to eliminate duplicates Z: 73 49.834 2.265 0.764 0.472 0.931 0.639 CA 1.625 73 residues pruned to eliminate duplicates Z: 150 62.382 2.216 0.775 0.394 0.886 0.584 CB 1.640 150 residues pruned to eliminate duplicates Z: 91 45.586 2.184 0.662 0.428 0.878 0.533 CA 1.627 91 residues pruned to eliminate duplicates Z: 91 51.312 2.232 0.740 0.433 0.922 0.567 CA 1.618 91 residues pruned to eliminate duplicates Z: 131 67.562 2.247 0.831 0.455 0.915 0.592 CA 1.647 131 residues pruned to eliminate duplicates Z: 92 46.599 2.232 0.681 0.389 0.901 0.527 CA 1.625 92 residues pruned to eliminate duplicates Z: 103 57.671 2.210 0.769 0.447 0.931 0.559 CA 1.655 103 residues pruned to eliminate duplicates Z: 107 50.949 2.216 0.786 0.420 0.868 0.528 CA 1.565 107 residues pruned to eliminate duplicates Z: 64 43.973 2.271 0.854 0.401 0.873 0.587 CA 1.673 64 residues pruned to eliminate duplicates Z: 147 66.146 2.226 0.778 0.430 0.904 0.541 CA 1.645 147 residues pruned to eliminate duplicates Z: 103 58.946 2.238 0.791 0.453 0.941 0.578 CA 1.623 103 residues pruned to eliminate duplicates Z: 106 58.878 2.257 0.867 0.431 0.895 0.495 CA 1.635 106 residues pruned to eliminate duplicates Z: 70 47.404 2.229 0.729 0.470 0.942 0.594 CA 1.620 70 residues pruned to eliminate duplicates Z: 17 18.659 2.206 0.805 0.368 0.875 0.562 CA 1.543 17 residues pruned to eliminate duplicates Z: 91 52.723 2.261 0.797 0.419 0.900 0.567 CA 1.654 91 residues pruned to eliminate duplicates Z: 24 25.336 2.302 0.672 0.324 1.000 0.565 CA 1.666 24 residues pruned to eliminate duplicates Z: 63 37.222 2.200 0.611 0.409 0.887 0.565 CA 1.654 63 residues pruned to eliminate duplicates Z: 86 50.303 2.212 0.684 0.495 0.906 0.541 CA 1.625 86 residues pruned to eliminate duplicates Z: 128 67.124 2.276 0.784 0.463 0.913 0.528 CA 1.667 128 residues pruned to eliminate duplicates Z: 146 62.106 2.200 0.697 0.441 0.903 0.614 CA 1.624 146 residues pruned to eliminate duplicates Z: 91 52.534 2.271 0.708 0.448 0.911 0.556 CA 1.653 91 residues pruned to eliminate duplicates Z: 105 56.612 2.254 0.723 0.438 0.923 0.587 CA 1.652 105 residues pruned to eliminate duplicates Z: 47 32.693 2.224 0.619 0.463 0.848 0.500 CA 1.640 47 residues pruned to eliminate duplicates Z: 147 66.615 2.212 0.817 0.431 0.897 0.589 CB 1.641 147 residues pruned to eliminate duplicates Z: 119 66.153 2.259 0.847 0.462 0.915 0.627 CA 1.657 119 residues pruned to eliminate duplicates Z: 91 51.058 2.259 0.702 0.438 0.911 0.522 CA 1.638 91 residues pruned to eliminate duplicates Z: 148 64.872 2.215 0.742 0.435 0.912 0.558 CB 1.627 148 residues pruned to eliminate duplicates Z: 132 64.844 2.241 0.810 0.452 0.893 0.588 CA 1.642 132 residues pruned to eliminate duplicates Z: 77 50.746 2.224 0.767 0.477 0.947 0.566 CA 1.599 77 residues pruned to eliminate duplicates Z: 118 65.058 2.280 0.797 0.458 0.915 0.573 CA 1.675 118 residues pruned to eliminate duplicates Z: 104 61.340 2.267 0.818 0.459 0.922 0.553 CA 1.658 104 residues pruned to eliminate duplicates Z: 90 55.907 2.269 0.798 0.449 0.921 0.539 CA 1.662 90 residues pruned to eliminate duplicates Z: 60 39.582 2.260 0.697 0.469 0.898 0.576 CA 1.544 60 residues pruned to eliminate duplicates Z: 147 70.229 2.220 0.790 0.458 0.938 0.575 CA 1.627 147 residues pruned to eliminate duplicates Z: 102 59.932 2.228 0.797 0.458 0.931 0.545 CA 1.671 102 residues pruned to eliminate duplicates Z: 106 52.435 2.234 0.787 0.416 0.857 0.533 CA 1.632 106 residues pruned to eliminate duplicates Z: 105 57.977 2.243 0.848 0.460 0.875 0.558 CA 1.632 105 residues pruned to eliminate duplicates Z: 137 62.165 2.197 0.762 0.454 0.890 0.566 CA 1.623 137 residues pruned to eliminate duplicates Z: 147 70.358 2.236 0.840 0.448 0.904 0.568 CA 1.651 147 residues pruned to eliminate duplicates Z: 98 54.457 2.186 0.835 0.470 0.907 0.536 CB 1.567 98 residues pruned to eliminate duplicates Z: 80 49.689 2.231 0.824 0.460 0.899 0.582 CA 1.593 80 residues pruned to eliminate duplicates Z: 103 53.944 2.207 0.687 0.449 0.922 0.500 CA 1.641 103 residues pruned to eliminate duplicates Z: 78 49.431 2.150 0.740 0.466 0.961 0.636 CA 1.623 78 residues pruned to eliminate duplicates Z: 103 56.637 2.215 0.731 0.460 0.922 0.588 CB 1.653 103 residues pruned to eliminate duplicates Z: 87 56.342 2.219 0.800 0.474 0.942 0.535 CA 1.657 87 residues pruned to eliminate duplicates Z: 60 47.835 2.229 0.759 0.507 0.966 0.610 CA 1.633 60 residues pruned to eliminate duplicates Z: 104 62.321 2.228 0.859 0.474 0.932 0.573 CA 1.633 104 residues pruned to eliminate duplicates Z: 61 50.489 2.208 0.817 0.518 0.967 0.567 CB 1.651 61 residues pruned to eliminate duplicates Z: 78 50.567 2.163 0.836 0.464 0.935 0.584 CB 1.610 78 residues pruned to eliminate duplicates Z: 121 59.950 2.202 0.779 0.448 0.908 0.567 CA 1.623 121 residues pruned to eliminate duplicates Z: 134 63.453 2.227 0.790 0.445 0.895 0.549 CA 1.633 134 residues pruned to eliminate duplicates Z: 56 44.316 2.154 0.847 0.465 0.964 0.509 CA 1.616 Z: 8 4.733 1.616 0.932 0.371 0.714 0.571 CB 0.920 8 residues pruned to eliminate duplicates Z: 134 64.323 2.229 0.819 0.445 0.887 0.564 CA 1.642 190 residues pruned to eliminate duplicates Z: 13 30.873 2.271 1.084 0.572 1.000 0.667 CA 1.757 Z: 6 3.116 1.739 0.427 0.246 0.800 0.400 CA 0.941 6 residues pruned to eliminate duplicates Z: 16 23.098 2.119 0.998 0.482 0.867 0.600 CB 1.656 16 residues pruned to eliminate duplicates Z: 6 5.271 1.669 0.372 0.239 1.000 0.400 CA 1.394 Z: 7 2.957 1.445 0.755 0.247 0.833 0.500 CA 0.764 7 residues pruned to eliminate duplicates Z: 6 6.616 1.809 1.285 0.481 0.800 0.400 CA 0.912 Z: 6 7.849 1.924 0.783 0.369 1.000 1.000 CA 1.177 Z: 6 6.876 1.962 0.953 0.440 0.800 0.400 CB 1.066 6 residues pruned to eliminate duplicates Z: 6 5.485 1.755 0.525 0.685 0.800 0.200 CA 0.967 5 residues pruned to eliminate duplicates Z: 6 7.614 2.038 0.450 0.394 1.000 0.600 CA 1.289 5 residues pruned to eliminate duplicates Z: 9 7.859 1.828 0.621 0.486 0.875 0.625 CB 1.086 7 residues pruned to eliminate duplicates Z: 8 12.005 1.982 1.249 0.400 0.857 0.429 CA 1.320 Z: 8 9.994 1.797 1.223 0.523 1.000 0.429 CB 0.924 8 residues pruned to eliminate duplicates Z: 6 7.376 1.917 0.550 0.672 0.800 0.400 CA 1.184 6 residues pruned to eliminate duplicates Z: 28 36.819 2.247 1.060 0.557 0.963 0.593 CB 1.504 24 residues pruned to eliminate duplicates Z: 6 6.259 2.117 0.726 0.634 0.600 0.400 CA 1.126 6 residues pruned to eliminate duplicates Z: 46 40.640 2.168 0.961 0.431 0.978 0.622 CB 1.566 28 residues pruned to eliminate duplicates Z: 6 4.250 1.456 1.615 0.443 0.600 0.600 O 0.883 6 residues pruned to eliminate duplicates Z: 29 30.107 2.188 0.960 0.444 0.893 0.571 CB 1.574 29 residues pruned to eliminate duplicates Z: 45 36.385 2.167 0.821 0.406 0.955 0.614 CB 1.608 45 residues pruned to eliminate duplicates Z: 32 28.508 2.085 0.790 0.381 1.000 0.613 CB 1.558 32 residues pruned to eliminate duplicates Z: 46 39.355 2.170 0.810 0.431 1.000 0.667 CB 1.605 46 residues pruned to eliminate duplicates Z: 46 39.817 2.165 0.896 0.424 0.978 0.644 CB 1.601 46 residues pruned to eliminate duplicates Z: 10 7.069 1.401 0.766 0.534 1.000 0.667 CA 0.921 10 residues pruned to eliminate duplicates Z: 149 69.569 2.223 0.863 0.429 0.905 0.541 CB 1.642 149 residues pruned to eliminate duplicates Z: 46 39.515 2.159 0.772 0.460 1.000 0.667 CB 1.603 46 residues pruned to eliminate duplicates Z: 7 5.046 1.595 0.497 0.398 1.000 0.500 CA 0.961 7 residues pruned to eliminate duplicates Z: 46 36.100 2.160 0.828 0.396 0.956 0.578 CA 1.591 46 residues pruned to eliminate duplicates Z: 9 7.690 1.802 0.668 0.430 0.750 0.500 CA 1.296 9 residues pruned to eliminate duplicates Z: 46 36.941 2.173 0.860 0.394 0.978 0.556 CB 1.559 46 residues pruned to eliminate duplicates Z: 44 38.209 2.203 0.818 0.431 0.977 0.605 CB 1.600 44 residues pruned to eliminate duplicates Z: 46 33.798 2.155 0.763 0.390 0.933 0.578 CB 1.597 46 residues pruned to eliminate duplicates Z: 16 12.478 1.875 0.709 0.368 0.867 0.600 CA 1.338 16 residues pruned to eliminate duplicates Z: 47 38.927 2.140 0.970 0.423 0.978 0.696 CB 1.508 47 residues pruned to eliminate duplicates Z: 46 35.222 2.162 0.860 0.370 1.000 0.533 CB 1.500 46 residues pruned to eliminate duplicates Z: 44 36.512 2.171 0.903 0.383 0.977 0.581 CB 1.563 44 residues pruned to eliminate duplicates Z: 47 29.400 2.105 0.679 0.334 0.957 0.652 CB 1.537 47 residues pruned to eliminate duplicates Z: 46 36.902 2.129 0.893 0.408 0.956 0.489 CB 1.573 47 residues pruned to eliminate duplicates Z: 7 5.431 1.482 0.419 0.483 0.833 0.667 O 1.286 7 residues pruned to eliminate duplicates Z: 95 46.003 2.181 0.676 0.399 0.862 0.553 CB 1.675 95 residues pruned to eliminate duplicates Z: 105 48.657 2.193 0.712 0.410 0.856 0.548 CB 1.632 105 residues pruned to eliminate duplicates Z: 44 23.973 2.124 0.585 0.375 0.814 0.488 CB 1.524 44 residues pruned to eliminate duplicates Z: 86 41.592 2.116 0.670 0.417 0.882 0.588 CB 1.577 86 residues pruned to eliminate duplicates Z: 44 30.707 2.181 0.734 0.406 0.837 0.535 CB 1.633 44 residues pruned to eliminate duplicates Z: 103 51.380 2.203 0.723 0.410 0.882 0.588 CB 1.669 103 residues pruned to eliminate duplicates Z: 84 45.440 2.201 0.728 0.417 0.904 0.566 CB 1.582 84 residues pruned to eliminate duplicates Z: 60 31.143 2.072 0.720 0.384 0.881 0.407 CB 1.461 60 residues pruned to eliminate duplicates Z: 103 54.645 2.213 0.795 0.422 0.902 0.559 CB 1.638 103 residues pruned to eliminate duplicates Z: 134 52.856 2.149 0.706 0.395 0.880 0.549 CB 1.588 134 residues pruned to eliminate duplicates Z: 25 21.015 2.110 0.510 0.481 0.875 0.708 CB 1.569 25 residues pruned to eliminate duplicates Z: 104 51.863 2.192 0.721 0.447 0.893 0.592 CB 1.601 104 residues pruned to eliminate duplicates Z: 102 43.485 2.149 0.708 0.393 0.851 0.525 CB 1.550 102 residues pruned to eliminate duplicates Z: 102 53.230 2.238 0.696 0.428 0.891 0.574 CB 1.687 102 residues pruned to eliminate duplicates Z: 6 6.992 1.733 0.713 0.677 0.800 0.400 CA 1.118 6 residues pruned to eliminate duplicates Z: 23 17.483 2.094 0.873 0.385 0.818 0.500 CB 1.313 23 residues pruned to eliminate duplicates Z: 34 21.907 2.063 0.791 0.403 0.788 0.485 CB 1.450 34 residues pruned to eliminate duplicates Z: 103 50.507 2.207 0.719 0.412 0.873 0.559 CB 1.656 103 residues pruned to eliminate duplicates Z: 43 30.242 2.190 0.706 0.418 0.833 0.548 CA 1.632 43 residues pruned to eliminate duplicates Z: 9 10.103 1.640 1.150 0.585 1.000 0.375 CA 0.934 9 residues pruned to eliminate duplicates Z: 26 20.892 2.085 0.520 0.509 0.880 0.520 CA 1.485 26 residues pruned to eliminate duplicates Z: 9 5.444 1.605 0.766 0.467 0.625 0.375 CB 1.124 9 residues pruned to eliminate duplicates Z: 23 14.244 2.134 0.635 0.369 0.818 0.409 CB 1.224 23 residues pruned to eliminate duplicates Z: 25 26.285 2.289 0.918 0.376 0.875 0.500 CA 1.594 25 residues pruned to eliminate duplicates Z: 94 52.570 2.199 0.841 0.413 0.925 0.538 CB 1.594 94 residues pruned to eliminate duplicates Z: 49 33.479 2.236 0.783 0.344 0.875 0.542 CB 1.642 49 residues pruned to eliminate duplicates Z: 94 53.103 2.229 0.819 0.409 0.925 0.602 CB 1.616 94 residues pruned to eliminate duplicates Z: 93 48.742 2.224 0.712 0.416 0.891 0.554 CB 1.634 93 residues pruned to eliminate duplicates Z: 7 5.319 1.772 0.606 0.440 0.833 0.333 CA 0.974 7 residues pruned to eliminate duplicates Z: 25 22.371 2.189 0.851 0.341 0.917 0.500 CA 1.461 25 residues pruned to eliminate duplicates Z: 30 25.986 2.242 0.799 0.311 0.931 0.517 CA 1.585 30 residues pruned to eliminate duplicates Z: 93 55.049 2.234 0.855 0.436 0.902 0.587 CB 1.641 93 residues pruned to eliminate duplicates Z: 19 24.157 2.218 0.991 0.399 0.833 0.444 CA 1.722 19 residues pruned to eliminate duplicates Z: 33 28.364 2.212 0.804 0.352 0.906 0.469 CA 1.627 33 residues pruned to eliminate duplicates Z: 103 56.007 2.232 0.782 0.435 0.892 0.647 CB 1.671 103 residues pruned to eliminate duplicates Z: 90 50.267 2.227 0.758 0.418 0.888 0.539 CB 1.670 90 residues pruned to eliminate duplicates Z: 91 45.522 2.199 0.645 0.406 0.911 0.567 CB 1.607 91 residues pruned to eliminate duplicates Z: 6 3.104 2.060 0.451 0.319 0.600 0.400 CB 0.946 6 residues pruned to eliminate duplicates Z: 106 48.173 2.173 0.675 0.416 0.886 0.619 CB 1.593 106 residues pruned to eliminate duplicates Z: 60 49.665 2.240 0.781 0.476 0.949 0.644 CA 1.749 60 residues pruned to eliminate duplicates Z: 46 38.491 2.253 0.692 0.445 0.933 0.622 CA 1.708 46 residues pruned to eliminate duplicates Z: 82 46.213 2.227 0.684 0.418 0.914 0.556 CB 1.633 82 residues pruned to eliminate duplicates Z: 59 43.451 2.240 0.692 0.450 0.931 0.621 CA 1.702 59 residues pruned to eliminate duplicates Z: 95 46.212 2.190 0.717 0.387 0.894 0.532 CB 1.599 95 residues pruned to eliminate duplicates Z: 59 41.942 2.242 0.723 0.414 0.914 0.517 CB 1.708 59 residues pruned to eliminate duplicates Z: 57 43.911 2.255 0.726 0.458 0.911 0.625 CA 1.727 57 residues pruned to eliminate duplicates Z: 44 39.300 2.291 0.674 0.492 0.930 0.558 CA 1.693 44 residues pruned to eliminate duplicates Z: 83 43.820 2.160 0.781 0.400 0.866 0.512 CB 1.613 83 residues pruned to eliminate duplicates Z: 90 49.516 2.224 0.734 0.422 0.910 0.562 CB 1.621 90 residues pruned to eliminate duplicates Z: 59 45.219 2.213 0.819 0.437 0.931 0.603 CB 1.692 59 residues pruned to eliminate duplicates Z: 59 41.810 2.238 0.731 0.437 0.879 0.569 CA 1.720 59 residues pruned to eliminate duplicates Z: 60 42.887 2.227 0.743 0.473 0.881 0.610 CB 1.676 60 residues pruned to eliminate duplicates Z: 121 56.196 2.166 0.787 0.442 0.867 0.608 CB 1.624 121 residues pruned to eliminate duplicates Z: 103 48.068 2.192 0.700 0.421 0.873 0.539 CB 1.590 103 residues pruned to eliminate duplicates Z: 36 38.634 2.313 0.807 0.481 0.943 0.657 CB 1.689 36 residues pruned to eliminate duplicates Z: 104 55.233 2.190 0.745 0.428 0.951 0.485 CB 1.612 104 residues pruned to eliminate duplicates Z: 92 48.488 2.203 0.737 0.430 0.868 0.582 CA 1.645 92 residues pruned to eliminate duplicates Z: 58 47.755 2.245 0.829 0.495 0.895 0.632 CB 1.730 58 residues pruned to eliminate duplicates Z: 77 50.621 2.208 0.887 0.456 0.895 0.539 CB 1.630 77 residues pruned to eliminate duplicates Z: 62 42.337 2.178 0.740 0.442 0.934 0.557 CB 1.624 62 residues pruned to eliminate duplicates Z: 57 50.199 2.265 0.846 0.509 0.929 0.643 CA 1.713 57 residues pruned to eliminate duplicates Z: 55 41.588 2.226 0.682 0.474 0.907 0.593 CB 1.710 55 residues pruned to eliminate duplicates Z: 105 49.403 2.174 0.731 0.416 0.865 0.538 CB 1.624 105 residues pruned to eliminate duplicates Z: 103 49.379 2.172 0.757 0.407 0.892 0.578 CB 1.584 103 residues pruned to eliminate duplicates Z: 104 51.337 2.187 0.757 0.427 0.883 0.573 CB 1.608 104 residues pruned to eliminate duplicates Z: 73 52.164 2.236 0.846 0.456 0.931 0.639 CA 1.674 73 residues pruned to eliminate duplicates Z: 57 48.117 2.267 0.736 0.497 0.946 0.643 CA 1.732 57 residues pruned to eliminate duplicates Z: 58 46.351 2.274 0.726 0.473 0.930 0.614 CA 1.729 58 residues pruned to eliminate duplicates Z: 69 52.265 2.263 0.823 0.468 0.941 0.574 CA 1.687 69 residues pruned to eliminate duplicates Z: 58 48.116 2.273 0.788 0.478 0.912 0.614 CA 1.757 58 residues pruned to eliminate duplicates Z: 94 46.170 2.178 0.739 0.419 0.860 0.495 CA 1.600 94 residues pruned to eliminate duplicates Z: 58 44.426 2.210 0.874 0.464 0.877 0.579 CA 1.680 58 residues pruned to eliminate duplicates Z: 78 50.376 2.227 0.889 0.428 0.870 0.662 CB 1.690 78 residues pruned to eliminate duplicates Z: 59 43.382 2.241 0.713 0.454 0.914 0.603 CA 1.702 59 residues pruned to eliminate duplicates Z: 83 51.840 2.273 0.855 0.415 0.890 0.598 CA 1.668 83 residues pruned to eliminate duplicates Z: 58 41.315 2.231 0.746 0.470 0.842 0.561 CB 1.719 58 residues pruned to eliminate duplicates Z: 91 50.321 2.229 0.758 0.404 0.900 0.589 CB 1.665 91 residues pruned to eliminate duplicates Z: 60 50.756 2.207 0.983 0.463 0.932 0.644 CB 1.681 60 residues pruned to eliminate duplicates Z: 58 49.868 2.245 0.832 0.477 0.965 0.561 CA 1.703 58 residues pruned to eliminate duplicates Z: 62 46.641 2.222 0.806 0.451 0.934 0.607 CB 1.674 62 residues pruned to eliminate duplicates Z: 78 51.525 2.237 0.788 0.433 0.935 0.519 CA 1.683 78 residues pruned to eliminate duplicates Z: 93 59.047 2.223 0.854 0.457 0.946 0.609 CB 1.651 93 residues pruned to eliminate duplicates Z: 104 48.046 2.174 0.729 0.406 0.874 0.524 CB 1.591 104 residues pruned to eliminate duplicates Z: 60 44.771 2.235 0.702 0.456 0.949 0.525 CB 1.689 60 residues pruned to eliminate duplicates Z: 120 59.326 2.181 0.791 0.447 0.916 0.555 CB 1.605 120 residues pruned to eliminate duplicates Z: 85 55.326 2.245 0.869 0.434 0.917 0.548 CB 1.679 85 residues pruned to eliminate duplicates Z: 59 44.096 2.240 0.739 0.481 0.897 0.638 CB 1.689 59 residues pruned to eliminate duplicates Z: 59 44.181 2.222 0.796 0.459 0.897 0.638 CB 1.691 59 residues pruned to eliminate duplicates Z: 61 43.315 2.195 0.781 0.461 0.917 0.533 CB 1.624 61 residues pruned to eliminate duplicates Z: 59 47.424 2.237 0.819 0.475 0.931 0.534 CB 1.686 59 residues pruned to eliminate duplicates Z: 71 52.799 2.258 0.855 0.451 0.943 0.614 CB 1.681 71 residues pruned to eliminate duplicates Z: 51 42.393 2.203 0.829 0.472 0.920 0.540 CB 1.664 51 residues pruned to eliminate duplicates Z: 58 49.699 2.271 0.846 0.485 0.930 0.614 CA 1.715 58 residues pruned to eliminate duplicates Z: 84 48.422 2.197 0.772 0.449 0.904 0.578 CB 1.592 84 residues pruned to eliminate duplicates Z: 86 49.964 2.177 0.824 0.463 0.882 0.565 CB 1.607 86 residues pruned to eliminate duplicates Z: 84 48.225 2.191 0.787 0.452 0.892 0.554 CB 1.592 84 residues pruned to eliminate duplicates Z: 118 62.410 2.216 0.858 0.440 0.932 0.590 CB 1.600 118 residues pruned to eliminate duplicates Z: 29 22.805 1.984 0.846 0.471 0.964 0.536 CB 1.256 29 residues pruned to eliminate duplicates Z: 31 25.869 2.074 0.951 0.441 0.933 0.533 CB 1.329 31 residues pruned to eliminate duplicates Z: 18 23.646 2.222 0.815 0.470 0.941 0.647 CB 1.558 18 residues pruned to eliminate duplicates Z: 19 23.661 2.204 0.899 0.441 0.889 0.722 CB 1.593 19 residues pruned to eliminate duplicates Z: 19 22.355 2.171 0.822 0.451 0.944 0.611 CB 1.484 19 residues pruned to eliminate duplicates Z: 29 27.035 2.096 0.857 0.452 0.964 0.536 CB 1.429 29 residues pruned to eliminate duplicates Z: 18 25.526 2.224 0.796 0.469 1.000 0.647 CB 1.599 18 residues pruned to eliminate duplicates Z: 30 27.210 2.092 0.900 0.490 0.966 0.586 CB 1.330 30 residues pruned to eliminate duplicates Z: 30 26.713 2.118 0.892 0.461 0.897 0.483 CB 1.437 30 residues pruned to eliminate duplicates Z: 20 22.915 2.153 0.889 0.478 0.842 0.526 CB 1.569 20 residues pruned to eliminate duplicates Z: 33 26.925 2.068 0.815 0.464 0.938 0.531 CB 1.403 33 residues pruned to eliminate duplicates Z: 31 26.252 2.072 0.876 0.453 0.933 0.567 CB 1.387 31 residues pruned to eliminate duplicates Z: 29 26.879 2.109 0.923 0.500 0.929 0.500 CB 1.348 29 residues pruned to eliminate duplicates Z: 30 26.975 2.120 0.886 0.448 0.966 0.552 CB 1.368 30 residues pruned to eliminate duplicates Z: 31 22.821 2.099 0.690 0.434 0.900 0.600 CB 1.398 31 residues pruned to eliminate duplicates Z: 30 27.911 2.125 0.901 0.481 0.931 0.655 CB 1.404 30 residues pruned to eliminate duplicates Z: 31 25.003 2.079 0.928 0.449 0.933 0.533 CB 1.285 31 residues pruned to eliminate duplicates Z: 12 10.493 1.973 0.719 0.489 0.909 0.364 CB 1.038 12 residues pruned to eliminate duplicates Z: 31 26.038 2.063 0.871 0.449 0.967 0.633 CB 1.342 31 residues pruned to eliminate duplicates Z: 10 8.240 1.930 0.882 0.445 0.889 0.667 CB 0.900 10 residues pruned to eliminate duplicates Z: 7 9.374 1.794 1.269 0.682 1.000 1.000 CB 0.795 7 residues pruned to eliminate duplicates Z: 33 19.602 1.992 0.628 0.359 0.938 0.625 CB 1.326 33 residues pruned to eliminate duplicates Z: 33 22.822 2.029 0.662 0.378 0.938 0.594 CB 1.454 33 residues pruned to eliminate duplicates Z: 47 30.181 2.097 0.765 0.413 0.891 0.609 CB 1.477 47 residues pruned to eliminate duplicates Z: 23 18.293 2.043 0.662 0.358 0.909 0.636 CB 1.472 23 residues pruned to eliminate duplicates Z: 49 27.733 2.022 0.775 0.395 0.896 0.583 CB 1.391 49 residues pruned to eliminate duplicates Z: 29 14.067 1.972 0.809 0.295 0.714 0.536 CB 1.313 29 residues pruned to eliminate duplicates Z: 18 13.347 2.029 0.538 0.303 0.824 0.588 CB 1.569 18 residues pruned to eliminate duplicates Z: 47 29.414 2.077 0.758 0.380 0.913 0.478 CB 1.479 47 residues pruned to eliminate duplicates Z: 26 17.675 1.923 0.707 0.381 0.880 0.680 CB 1.390 26 residues pruned to eliminate duplicates Z: 46 29.189 2.116 0.729 0.423 0.911 0.711 CB 1.414 46 residues pruned to eliminate duplicates Z: 23 19.705 2.063 0.653 0.388 0.955 0.682 CB 1.453 23 residues pruned to eliminate duplicates Z: 23 19.158 2.040 0.718 0.392 0.864 0.773 CB 1.513 23 residues pruned to eliminate duplicates Z: 30 20.259 1.939 0.773 0.389 0.966 0.552 CB 1.275 30 residues pruned to eliminate duplicates Z: 25 19.664 2.021 0.722 0.366 0.958 0.542 CB 1.389 25 residues pruned to eliminate duplicates Z: 23 20.422 2.045 0.738 0.362 0.909 0.545 CB 1.563 23 residues pruned to eliminate duplicates Z: 46 31.588 2.129 0.701 0.407 0.956 0.533 CB 1.501 46 residues pruned to eliminate duplicates Z: 50 30.238 2.065 0.665 0.426 0.918 0.612 CB 1.479 50 residues pruned to eliminate duplicates Z: 46 30.653 2.102 0.693 0.429 0.933 0.644 CB 1.481 46 residues pruned to eliminate duplicates Z: 32 21.671 1.961 0.754 0.407 0.871 0.548 CB 1.433 32 residues pruned to eliminate duplicates 272 residues left after pruning, divided into chains as follows: A: 11 B: 45 C: 216 CC for partial structure against native data = 38.75 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.684, Connect. = 0.770 for dens.mod. cycle 1 = 0.300, Contrast = 0.784, Connect. = 0.791 for dens.mod. cycle 2 = 0.300, Contrast = 0.938, Connect. = 0.809 for dens.mod. cycle 3 = 0.300, Contrast = 0.963, Connect. = 0.810 for dens.mod. cycle 4 = 0.300, Contrast = 0.980, Connect. = 0.812 for dens.mod. cycle 5 = 0.300, Contrast = 0.986, Connect. = 0.813 for dens.mod. cycle 6 = 0.300, Contrast = 0.990, Connect. = 0.814 for dens.mod. cycle 7 = 0.300, Contrast = 0.991, Connect. = 0.815 for dens.mod. cycle 8 = 0.300, Contrast = 0.990, Connect. = 0.816 for dens.mod. cycle 9 = 0.300, Contrast = 0.988, Connect. = 0.816 for dens.mod. cycle 10 TimeTaking 189.87