++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:39:30 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2opk-2.1-parrot-hancs/2opk-2.1-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2opk-2.1-parrot-hancs/2opk-2.1-parrot-hancs.ins Phases from ./2opk-2.1-parrot-hancs/2opk-2.1-parrot-hancs.phi Native data from ./2opk-2.1-parrot-hancs/2opk-2.1-parrot-hancs.hkl Listing output to ./2opk-2.1-parrot-hancs/2opk-2.1-parrot-hancs.lst Phases output to ./2opk-2.1-parrot-hancs/2opk-2.1-parrot-hancs.phs Poly-Ala trace output to ./2opk-2.1-parrot-hancs/2opk-2.1-parrot-hancs.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 43 21 2 Allowed origin shift code: 9 34445 Reflections read from file ./2opk-2.1-parrot-hancs/2opk-2.1-parrot-hancs.phi 34445 Reflections read from file ./2opk-2.1-parrot-hancs/2opk-2.1-parrot-hancs.hkl 34445 Unique data, highest resolution = 2.101 Angstroms Anisotropic scaling: intensities multiplied by 0.000089h^2 +0.000089k^2 -0.000021l^2 +0.000000kl +0.000000hl +0.000000hk 93 Reflections with d > 2.301 and 0 in range 2.301 > d > 2.101 added Density sharpening factor set to 0.60 Fourier grid = 128 x 128 x 36 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.511 ** -f missing ?? ** = 0.300, Contrast = 0.427, Connect. = 0.700 for dens.mod. cycle 1 = 0.300, Contrast = 0.517, Connect. = 0.709 for dens.mod. cycle 2 = 0.300, Contrast = 0.637, Connect. = 0.738 for dens.mod. cycle 3 = 0.300, Contrast = 0.675, Connect. = 0.750 for dens.mod. cycle 4 = 0.300, Contrast = 0.691, Connect. = 0.757 for dens.mod. cycle 5 = 0.300, Contrast = 0.703, Connect. = 0.761 for dens.mod. cycle 6 = 0.300, Contrast = 0.710, Connect. = 0.765 for dens.mod. cycle 7 = 0.300, Contrast = 0.716, Connect. = 0.767 for dens.mod. cycle 8 = 0.300, Contrast = 0.719, Connect. = 0.769 for dens.mod. cycle 9 = 0.300, Contrast = 0.722, Connect. = 0.771 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2022 peaks > 0.5 sigma used to seed fragment search Space for about 624 unique residues taking solvent into account 466 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 14.059 2.010 0.703 0.398 0.917 0.583 CB 1.441 B: 19 18.505 1.936 0.911 0.465 0.889 0.444 CB 1.375 C: 40 19.742 1.827 0.730 0.457 0.897 0.641 CB 1.165 D: 13 11.234 1.930 0.431 0.429 0.917 0.667 CB 1.378 13 residues pruned to eliminate duplicates E: 42 21.200 1.871 0.671 0.484 0.854 0.610 CB 1.261 F: 6 9.919 1.705 0.790 0.825 1.000 1.000 CA 1.097 G: 25 11.742 1.852 0.529 0.370 0.833 0.542 CB 1.168 H: 15 12.340 1.884 0.829 0.357 0.929 0.357 CB 1.203 I: 33 16.817 1.773 0.693 0.387 0.875 0.469 CB 1.276 J: 14 11.771 1.936 0.602 0.385 0.846 0.692 CB 1.406 12 residues pruned to eliminate duplicates K: 23 11.716 1.873 0.371 0.332 0.864 0.591 CB 1.355 13 residues pruned to eliminate duplicates L: 20 9.862 1.786 0.327 0.437 0.789 0.526 CA 1.290 16 residues pruned to eliminate duplicates M: 23 13.966 1.831 0.701 0.374 0.864 0.591 CB 1.266 15 residues pruned to eliminate duplicates N: 43 17.873 1.865 0.704 0.402 0.810 0.524 CB 1.188 44 residues pruned to eliminate duplicates O: 9 11.563 1.858 0.666 0.598 1.000 0.750 CB 1.203 9 residues pruned to eliminate duplicates P: 13 10.357 1.831 0.642 0.334 0.917 0.667 CB 1.301 Q: 16 11.420 1.846 0.429 0.535 0.800 0.600 CA 1.350 8 residues pruned to eliminate duplicates R: 23 17.292 1.951 0.876 0.286 0.909 0.636 CB 1.409 16 residues pruned to eliminate duplicates S: 9 7.953 1.685 1.120 0.558 0.750 0.500 CB 0.992 T: 32 16.832 1.846 0.556 0.376 0.935 0.452 CA 1.284 17 residues pruned to eliminate duplicates U: 37 17.734 1.865 0.573 0.442 0.889 0.500 CB 1.203 37 residues pruned to eliminate duplicates V: 8 11.604 1.848 0.601 0.699 1.000 0.714 CB 1.237 W: 15 13.437 1.889 0.606 0.438 0.929 0.571 CA 1.359 7 0.740 1.552 0.483 0.520 0.833 0.667 CB 0.154 ? X: 6 7.359 1.564 1.142 0.517 0.800 0.600 N 1.208 Y: 7 10.282 1.778 0.680 0.589 1.000 0.667 CA 1.291 Z: 19 8.402 1.722 0.463 0.305 0.889 0.611 CB 1.099 19 residues pruned to eliminate duplicates Z: 11 14.973 1.996 0.963 0.449 0.900 0.600 CA 1.415 11 residues pruned to eliminate duplicates Z: 10 5.177 1.737 0.569 0.569 0.889 0.556 CA 0.666 Z: 10 3.272 1.467 0.350 0.290 0.667 0.333 CB 1.046 8 residues pruned to eliminate duplicates Z: 6 9.623 1.955 0.511 0.775 1.000 0.800 CA 1.142 6 residues pruned to eliminate duplicates Z: 7 4.643 1.461 0.507 0.508 0.833 0.833 CB 1.025 Z: 10 18.718 1.881 1.209 0.665 0.889 0.556 CA 1.450 11 residues pruned to eliminate duplicates Z: 8 7.413 1.711 0.767 0.537 0.714 0.571 CB 1.251 8 residues pruned to eliminate duplicates Z: 22 18.338 1.987 0.777 0.355 0.905 0.524 CA 1.465 22 residues pruned to eliminate duplicates Z: 6 6.323 1.923 0.419 0.491 0.800 0.400 CA 1.307 6 residues pruned to eliminate duplicates Z: 16 10.060 1.790 0.771 0.453 0.933 0.667 CA 0.921 16 residues pruned to eliminate duplicates Z: 6 8.426 1.862 0.672 0.630 0.800 0.800 CB 1.339 7 residues pruned to eliminate duplicates Z: 12 14.492 2.030 0.572 0.424 0.909 0.636 N 1.630 12 residues pruned to eliminate duplicates Z: 11 10.759 1.873 0.910 0.468 0.900 0.500 CA 1.092 11 residues pruned to eliminate duplicates Z: 51 22.459 1.835 0.699 0.351 0.920 0.520 CB 1.301 54 residues pruned to eliminate duplicates Z: 24 14.842 1.851 0.599 0.471 0.957 0.522 CB 1.126 24 residues pruned to eliminate duplicates Z: 13 5.507 1.669 0.459 0.282 0.833 0.667 CB 1.002 Z: 19 9.415 1.696 0.435 0.367 0.889 0.556 CB 1.183 17 residues pruned to eliminate duplicates Z: 25 16.494 1.862 0.795 0.367 0.917 0.625 CA 1.267 16 residues pruned to eliminate duplicates Z: 8 6.588 1.609 0.379 0.787 0.857 0.714 N 1.018 8 residues pruned to eliminate duplicates Z: 31 15.089 1.819 0.630 0.400 0.833 0.567 CB 1.239 25 residues pruned to eliminate duplicates Z: 12 10.865 1.713 0.743 0.433 0.909 0.545 CB 1.293 Z: 14 12.292 1.962 0.537 0.360 0.923 0.692 CB 1.424 14 residues pruned to eliminate duplicates Z: 26 13.225 1.773 0.507 0.365 0.920 0.440 CB 1.244 10 residues pruned to eliminate duplicates Z: 25 14.920 1.849 0.715 0.455 0.917 0.583 CB 1.097 25 residues pruned to eliminate duplicates Z: 11 8.003 1.719 0.504 0.412 0.900 0.600 CB 1.193 11 residues pruned to eliminate duplicates Z: 10 7.648 1.826 0.462 0.285 0.889 0.556 CA 1.368 10 residues pruned to eliminate duplicates Z: 32 14.571 1.778 0.605 0.357 0.871 0.548 CA 1.228 14 residues pruned to eliminate duplicates Z: 15 10.328 1.765 1.006 0.370 0.786 0.643 CA 1.141 13 residues pruned to eliminate duplicates Z: 21 17.625 1.952 0.919 0.444 0.900 0.500 CB 1.239 21 residues pruned to eliminate duplicates Z: 18 9.445 1.796 0.391 0.330 0.941 0.529 CB 1.174 18 residues pruned to eliminate duplicates Z: 7 7.494 1.635 0.476 0.826 0.833 0.833 N 1.148 9 residues pruned to eliminate duplicates Z: 10 6.223 1.620 0.579 0.438 0.667 0.556 C 1.297 Z: 28 21.734 1.898 0.805 0.450 0.963 0.667 CB 1.334 28 residues pruned to eliminate duplicates Z: 43 20.843 1.807 0.735 0.428 0.881 0.476 CA 1.255 43 residues pruned to eliminate duplicates Z: 24 11.318 1.887 0.453 0.287 0.870 0.435 CB 1.258 24 residues pruned to eliminate duplicates Z: 37 19.768 1.859 0.730 0.398 0.944 0.500 CA 1.208 25 residues pruned to eliminate duplicates Z: 24 17.121 1.835 0.753 0.457 0.957 0.609 CA 1.213 27 residues pruned to eliminate duplicates Z: 13 9.873 1.653 0.487 0.508 0.917 0.500 CA 1.255 13 residues pruned to eliminate duplicates Z: 11 12.187 1.673 0.690 0.573 1.000 0.800 CB 1.270 11 residues pruned to eliminate duplicates Z: 24 9.668 1.707 0.376 0.325 0.826 0.478 CB 1.259 24 residues pruned to eliminate duplicates Z: 13 11.945 1.896 0.464 0.458 0.917 0.583 CA 1.415 13 residues pruned to eliminate duplicates Z: 6 2.533 1.631 0.230 0.300 0.800 0.400 CA 0.883 6 residues pruned to eliminate duplicates Z: 12 10.150 1.857 1.144 0.344 0.909 0.636 CB 1.002 12 residues pruned to eliminate duplicates Z: 14 11.788 1.848 0.785 0.416 0.923 0.692 CA 1.171 14 residues pruned to eliminate duplicates Z: 6 8.630 1.549 0.555 0.838 1.000 0.600 N 1.197 6 residues pruned to eliminate duplicates Z: 20 15.515 1.884 0.721 0.422 0.947 0.789 CB 1.258 23 residues pruned to eliminate duplicates Z: 11 5.751 1.691 0.538 0.324 0.800 0.600 CA 1.061 11 residues pruned to eliminate duplicates Z: 35 14.991 1.893 0.391 0.375 0.853 0.471 CA 1.308 35 residues pruned to eliminate duplicates Z: 43 19.450 1.876 0.679 0.378 0.905 0.619 CB 1.200 43 residues pruned to eliminate duplicates Z: 14 7.555 1.701 0.402 0.312 0.846 0.385 CB 1.279 14 residues pruned to eliminate duplicates Z: 21 14.859 1.845 0.814 0.379 1.000 0.550 CA 1.129 18 residues pruned to eliminate duplicates Z: 23 13.728 1.788 0.772 0.403 0.864 0.682 CA 1.185 23 residues pruned to eliminate duplicates Z: 7 10.571 1.782 0.320 0.836 1.000 0.833 CA 1.374 8 residues pruned to eliminate duplicates Z: 18 14.876 1.859 0.995 0.467 0.824 0.706 CA 1.222 18 residues pruned to eliminate duplicates Z: 36 12.670 1.794 0.545 0.328 0.829 0.286 CB 1.126 36 residues pruned to eliminate duplicates Z: 16 7.768 1.686 0.500 0.222 0.800 0.533 CA 1.373 16 residues pruned to eliminate duplicates Z: 10 4.463 1.517 0.519 0.315 0.778 0.333 CB 1.019 10 residues pruned to eliminate duplicates Z: 6 5.869 1.530 0.944 0.593 0.800 0.600 O 1.009 Z: 10 5.710 1.489 0.848 0.558 0.778 0.667 N 0.841 Z: 12 7.992 1.737 0.632 0.519 0.727 0.455 CA 1.146 12 residues pruned to eliminate duplicates Z: 7 6.628 1.452 0.656 0.763 0.833 0.667 CA 1.069 5 residues pruned to eliminate duplicates Z: 9 6.101 1.516 0.461 0.405 1.000 0.625 CB 1.076 Z: 17 9.876 1.786 0.474 0.338 0.875 0.500 CA 1.279 9 residues pruned to eliminate duplicates Z: 9 7.066 1.652 0.329 0.569 0.875 0.375 CA 1.216 9 residues pruned to eliminate duplicates Z: 11 6.464 1.736 0.471 0.284 0.800 0.500 CA 1.276 11 residues pruned to eliminate duplicates Z: 25 19.018 1.944 0.801 0.464 0.917 0.625 CB 1.254 19 residues pruned to eliminate duplicates Z: 13 11.064 1.948 0.612 0.459 0.833 0.583 CA 1.272 13 residues pruned to eliminate duplicates Z: 9 8.703 1.854 0.574 0.442 0.875 0.625 CB 1.279 9 residues pruned to eliminate duplicates Z: 7 5.059 1.620 0.364 0.750 0.833 0.667 CB 0.897 Z: 26 13.840 1.810 0.666 0.349 0.920 0.440 CB 1.176 25 residues pruned to eliminate duplicates Z: 19 11.077 1.638 0.706 0.294 0.889 0.500 CB 1.324 24 residues pruned to eliminate duplicates Z: 24 6.979 1.657 0.466 0.328 0.696 0.348 CB 1.040 7 residues pruned to eliminate duplicates Z: 33 17.289 1.813 0.810 0.408 0.844 0.594 CB 1.216 33 residues pruned to eliminate duplicates Z: 13 6.187 1.730 0.164 0.357 0.833 0.333 CB 1.241 13 residues pruned to eliminate duplicates Z: 24 18.785 1.894 0.822 0.500 0.870 0.565 CB 1.306 24 residues pruned to eliminate duplicates Z: 9 7.622 1.589 0.554 0.694 1.000 0.375 CB 0.914 Z: 46 16.915 1.807 0.531 0.406 0.867 0.556 CB 1.160 43 residues pruned to eliminate duplicates Z: 8 6.017 1.732 0.297 0.578 0.714 0.714 CB 1.315 Z: 7 8.433 1.781 1.050 0.509 0.833 0.833 CB 1.121 Z: 8 7.418 1.805 0.731 0.569 0.857 0.571 CB 0.979 8 residues pruned to eliminate duplicates Z: 46 20.401 1.836 0.774 0.416 0.867 0.556 CA 1.176 46 residues pruned to eliminate duplicates Z: 13 8.148 1.791 0.307 0.394 0.833 0.333 CA 1.349 13 residues pruned to eliminate duplicates Z: 9 13.901 1.861 0.614 0.640 1.000 0.500 CB 1.435 9 residues pruned to eliminate duplicates Z: 10 8.014 1.843 0.561 0.437 0.889 0.444 CB 1.115 10 residues pruned to eliminate duplicates Z: 14 12.589 1.916 0.777 0.474 0.846 0.615 CA 1.244 14 residues pruned to eliminate duplicates Z: 7 9.142 1.778 1.027 0.749 1.000 0.667 CA 0.829 7 residues pruned to eliminate duplicates Z: 74 25.624 1.877 0.573 0.374 0.904 0.562 CB 1.285 106 residues pruned to eliminate duplicates Z: 17 9.342 1.643 0.397 0.357 0.938 0.688 CB 1.266 Z: 6 3.301 1.662 0.463 0.471 0.600 0.600 CA 1.042 6 residues pruned to eliminate duplicates Z: 6 6.240 1.740 0.647 0.536 0.800 0.800 CB 1.175 6 residues pruned to eliminate duplicates Z: 10 2.545 1.571 -0.076 0.209 0.667 0.444 CA 1.235 10 residues pruned to eliminate duplicates Z: 15 9.876 1.666 0.387 0.543 0.929 0.571 CA 1.179 22 residues pruned to eliminate duplicates Z: 11 11.993 1.807 0.778 0.606 1.000 0.900 CA 1.068 7 residues pruned to eliminate duplicates Z: 14 11.840 1.834 0.798 0.490 0.846 0.615 CB 1.188 14 residues pruned to eliminate duplicates Z: 16 4.411 1.676 0.241 0.311 0.667 0.333 CB 1.012 16 residues pruned to eliminate duplicates Z: 32 14.765 1.820 0.587 0.371 0.871 0.548 CA 1.210 32 residues pruned to eliminate duplicates Z: 22 11.505 1.769 0.683 0.378 0.857 0.476 CA 1.121 22 residues pruned to eliminate duplicates Z: 26 14.253 1.835 0.685 0.312 0.960 0.640 CB 1.182 26 residues pruned to eliminate duplicates Z: 6 2.843 1.548 0.347 0.365 0.600 0.600 CB 1.175 Z: 13 5.962 1.594 0.520 0.351 0.833 0.500 CB 1.003 13 residues pruned to eliminate duplicates Z: 23 15.789 1.820 0.768 0.441 0.864 0.682 CA 1.287 23 residues pruned to eliminate duplicates Z: 7 5.451 1.540 0.969 0.362 1.000 0.667 CA 0.851 7 residues pruned to eliminate duplicates Z: 6 4.530 1.538 0.343 0.603 0.800 0.600 CA 1.112 Z: 9 8.494 1.769 0.503 0.525 1.000 0.625 N 1.102 9 residues pruned to eliminate duplicates Z: 9 5.466 1.622 0.540 0.353 0.750 0.500 N 1.209 9 residues pruned to eliminate duplicates Z: 32 19.232 1.900 0.849 0.532 0.839 0.613 CA 1.135 32 residues pruned to eliminate duplicates Z: 8 5.370 1.486 0.782 0.565 0.857 0.714 N 0.839 Z: 14 10.597 1.700 0.907 0.499 0.769 0.538 CA 1.180 14 residues pruned to eliminate duplicates Z: 8 12.881 1.921 0.981 0.618 1.000 0.714 CA 1.145 8 residues pruned to eliminate duplicates Z: 26 15.537 1.776 0.606 0.409 0.920 0.640 CB 1.303 32 residues pruned to eliminate duplicates Z: 12 5.376 1.642 0.272 0.350 1.000 0.727 CA 0.913 12 residues pruned to eliminate duplicates Z: 15 6.549 1.621 0.553 0.334 0.786 0.429 CB 1.061 8 residues pruned to eliminate duplicates Z: 20 9.680 1.715 0.652 0.495 0.947 0.579 CB 0.832 20 residues pruned to eliminate duplicates Z: 13 8.640 1.674 0.410 0.413 0.917 0.750 CB 1.263 13 residues pruned to eliminate duplicates Z: 24 15.190 1.760 0.941 0.369 0.913 0.522 CA 1.169 24 residues pruned to eliminate duplicates Z: 39 13.406 1.788 0.566 0.343 0.816 0.447 CB 1.129 39 residues pruned to eliminate duplicates Z: 11 5.498 1.647 0.352 0.407 0.800 0.600 CB 1.076 Z: 8 5.516 1.754 0.650 0.418 0.714 0.571 CA 1.098 8 residues pruned to eliminate duplicates Z: 8 11.391 2.048 0.774 0.502 0.857 0.857 CB 1.380 8 residues pruned to eliminate duplicates Z: 28 13.738 1.754 0.586 0.431 0.889 0.519 CB 1.148 29 residues pruned to eliminate duplicates Z: 13 6.901 1.774 0.806 0.276 0.833 0.583 CB 0.961 13 residues pruned to eliminate duplicates Z: 30 16.722 1.817 0.649 0.413 0.862 0.483 CB 1.317 30 residues pruned to eliminate duplicates Z: 6 3.771 1.510 0.439 0.504 0.800 0.600 N 0.966 6 residues pruned to eliminate duplicates Z: 14 13.289 1.922 0.707 0.449 0.846 0.692 CA 1.399 14 residues pruned to eliminate duplicates Z: 11 8.610 1.755 0.492 0.583 0.800 0.700 CA 1.201 11 residues pruned to eliminate duplicates Z: 6 3.714 1.389 0.480 0.565 0.800 0.800 CA 0.949 Z: 6 3.862 1.828 0.285 0.698 1.000 1.000 CA 0.613 6 residues pruned to eliminate duplicates Z: 7 6.805 1.706 0.634 0.604 0.667 0.500 CA 1.355 Z: 8 2.628 1.301 0.164 0.575 0.857 0.571 CA 0.711 Z: 38 13.975 1.816 0.701 0.350 0.757 0.514 CB 1.156 55 residues pruned to eliminate duplicates Z: 8 10.742 1.725 0.746 0.680 0.857 0.714 CB 1.332 8 residues pruned to eliminate duplicates Z: 36 20.572 1.894 0.685 0.478 0.857 0.486 CB 1.300 36 residues pruned to eliminate duplicates Z: 12 8.465 1.690 0.436 0.328 0.909 0.636 CA 1.397 Z: 14 6.287 1.685 0.598 0.309 0.846 0.385 CB 0.945 14 residues pruned to eliminate duplicates Z: 13 8.792 1.728 0.461 0.425 0.917 0.583 CB 1.186 13 residues pruned to eliminate duplicates Z: 15 10.633 1.827 0.335 0.467 0.857 0.643 CA 1.406 15 residues pruned to eliminate duplicates Z: 33 18.140 1.894 0.558 0.384 0.969 0.594 CA 1.268 63 residues pruned to eliminate duplicates Z: 10 5.596 1.748 0.200 0.441 0.889 0.667 CA 1.063 Z: 30 14.211 1.837 0.793 0.357 0.862 0.517 CB 1.084 30 residues pruned to eliminate duplicates Z: 8 4.875 1.598 0.226 0.616 0.857 0.714 N 0.983 Z: 6 12.816 1.946 1.016 0.717 1.000 0.800 CA 1.200 6 residues pruned to eliminate duplicates Z: 9 9.764 1.805 0.336 0.642 1.000 0.375 CA 1.254 9 residues pruned to eliminate duplicates Z: 8 5.955 1.816 0.484 0.565 0.571 0.429 CB 1.372 8 residues pruned to eliminate duplicates Z: 10 4.341 1.453 0.054 0.614 0.889 0.444 CA 0.954 Z: 8 12.048 2.000 0.398 0.526 1.000 0.714 CB 1.587 8 residues pruned to eliminate duplicates Z: 16 9.616 1.837 0.702 0.356 0.867 0.533 CB 1.071 16 residues pruned to eliminate duplicates Z: 9 8.542 1.909 0.240 0.507 0.875 0.750 CA 1.447 9 residues pruned to eliminate duplicates Z: 16 5.778 1.443 0.258 0.494 0.933 0.533 CB 0.887 Z: 6 5.119 1.539 0.888 0.575 0.800 0.600 CB 0.916 Z: 23 17.905 1.885 0.630 0.459 0.955 0.727 CA 1.358 23 residues pruned to eliminate duplicates Z: 7 3.166 1.298 0.317 0.531 0.833 0.833 O 0.880 Z: 11 12.353 1.708 0.747 0.693 0.900 0.800 CB 1.219 Z: 6 7.025 1.670 0.714 0.470 1.000 0.800 CA 1.132 6 residues pruned to eliminate duplicates Z: 25 14.624 1.868 0.567 0.311 0.917 0.458 CA 1.372 25 residues pruned to eliminate duplicates Z: 17 8.136 1.723 0.429 0.372 0.812 0.562 CB 1.165 17 residues pruned to eliminate duplicates Z: 13 10.949 1.808 0.593 0.481 0.917 0.833 CA 1.221 13 residues pruned to eliminate duplicates Z: 41 18.688 1.818 0.581 0.361 0.900 0.600 CB 1.327 41 residues pruned to eliminate duplicates Z: 6 5.285 1.536 1.071 0.460 0.800 0.400 CB 0.967 6 residues pruned to eliminate duplicates Z: 7 7.242 1.482 0.867 0.795 1.000 0.500 CA 0.825 Z: 15 13.493 1.876 0.526 0.438 0.929 0.714 CB 1.446 15 residues pruned to eliminate duplicates Z: 11 6.508 1.744 0.203 0.370 0.800 0.600 CB 1.410 11 residues pruned to eliminate duplicates Z: 11 9.840 1.741 0.618 0.482 0.900 0.500 CA 1.249 9 residues pruned to eliminate duplicates Z: 14 12.475 1.881 0.728 0.455 1.000 0.692 CA 1.114 14 residues pruned to eliminate duplicates Z: 9 3.391 1.705 -0.123 0.508 0.875 0.625 CB 0.909 9 residues pruned to eliminate duplicates Z: 7 3.893 1.577 0.324 0.441 0.833 0.667 N 0.970 7 residues pruned to eliminate duplicates Z: 7 6.558 1.631 0.536 0.611 1.000 0.833 CB 0.962 7 residues pruned to eliminate duplicates Z: 30 12.866 1.892 0.496 0.350 0.862 0.552 CA 1.152 30 residues pruned to eliminate duplicates Z: 19 13.732 1.764 0.629 0.426 1.000 0.556 CB 1.216 Z: 8 3.593 1.451 0.514 0.351 0.714 0.714 C 1.017 Z: 6 5.872 1.654 0.294 0.490 1.000 0.800 O 1.240 6 residues pruned to eliminate duplicates Z: 6 6.277 1.856 0.016 0.814 1.000 0.600 CA 1.132 6 residues pruned to eliminate duplicates Z: 6 7.020 1.582 0.993 0.661 0.800 0.800 CB 1.072 Z: 7 5.531 1.623 0.692 0.626 0.833 0.833 CA 0.877 7 residues pruned to eliminate duplicates Z: 15 7.392 1.471 0.738 0.440 0.929 0.643 CA 0.885 15 residues pruned to eliminate duplicates Z: 15 6.654 1.677 0.671 0.216 0.857 0.357 CA 1.035 15 residues pruned to eliminate duplicates Z: 39 17.905 1.811 0.607 0.372 0.868 0.632 CA 1.318 39 residues pruned to eliminate duplicates Z: 19 6.515 1.621 0.418 0.296 0.722 0.611 CA 1.162 19 residues pruned to eliminate duplicates Z: 8 3.061 1.401 -0.007 0.545 0.857 0.571 CB 0.928 Z: 29 12.939 1.781 0.703 0.404 0.786 0.571 CA 1.135 29 residues pruned to eliminate duplicates Z: 6 3.016 1.690 0.026 0.515 1.000 0.800 CB 0.766 Z: 12 10.142 1.881 0.501 0.447 0.818 0.182 CA 1.397 12 residues pruned to eliminate duplicates Z: 37 14.370 1.858 0.376 0.286 0.861 0.444 CB 1.384 37 residues pruned to eliminate duplicates Z: 19 15.362 1.712 1.013 0.455 0.944 0.500 CB 1.165 19 residues pruned to eliminate duplicates Z: 20 10.971 1.756 0.719 0.369 0.895 0.579 CA 1.072 20 residues pruned to eliminate duplicates Z: 19 12.774 1.762 0.640 0.436 0.833 0.722 CB 1.336 19 residues pruned to eliminate duplicates Z: 6 2.071 1.549 0.171 0.294 0.600 0.600 CB 1.072 Z: 35 22.230 1.895 0.782 0.429 0.912 0.529 CB 1.332 35 residues pruned to eliminate duplicates Z: 6 8.363 1.742 0.437 0.843 1.000 1.000 CA 1.113 6 residues pruned to eliminate duplicates Z: 18 9.537 1.730 0.405 0.535 0.765 0.294 CA 1.202 18 residues pruned to eliminate duplicates Z: 8 6.917 1.971 0.263 0.527 1.000 0.571 CA 1.022 8 residues pruned to eliminate duplicates Z: 25 16.045 1.824 0.625 0.459 0.917 0.667 CB 1.258 25 residues pruned to eliminate duplicates Z: 35 21.338 1.888 0.656 0.467 0.912 0.529 CB 1.328 35 residues pruned to eliminate duplicates Z: 10 2.590 1.565 0.156 0.339 0.667 0.333 CB 0.853 Z: 12 7.531 1.887 0.501 0.479 0.818 0.545 CA 1.000 12 residues pruned to eliminate duplicates Z: 9 13.527 1.870 0.821 0.482 1.000 0.750 CA 1.430 10 residues pruned to eliminate duplicates Z: 25 20.273 1.951 0.727 0.411 0.958 0.667 CA 1.407 25 residues pruned to eliminate duplicates Z: 11 8.271 1.689 0.732 0.371 0.800 0.600 N 1.283 8 residues pruned to eliminate duplicates 6 1.714 1.418 -0.029 0.146 0.800 0.400 CB 1.077 ? Z: 17 13.799 1.761 0.868 0.538 0.938 0.688 CA 1.078 Z: 7 4.760 1.716 0.655 0.318 0.833 0.667 CB 1.004 7 residues pruned to eliminate duplicates Z: 12 9.126 1.908 0.705 0.340 0.909 0.727 CA 1.108 12 residues pruned to eliminate duplicates 7 1.802 1.461 0.617 0.285 0.667 0.667 CB 0.595 ? Z: 23 12.692 1.861 0.593 0.321 0.864 0.636 CB 1.288 22 residues pruned to eliminate duplicates Z: 6 2.588 1.483 0.607 0.298 1.000 0.400 N 0.609 6 residues pruned to eliminate duplicates Z: 9 4.499 1.615 0.530 0.512 0.750 0.625 CA 0.848 Z: 6 4.219 1.745 -0.145 0.720 0.800 0.600 CA 1.295 6 residues pruned to eliminate duplicates Z: 6 4.579 1.664 0.453 0.509 1.000 0.600 CB 0.840 Z: 10 10.878 1.798 0.733 0.555 0.889 0.667 CA 1.241 11 residues pruned to eliminate duplicates Z: 83 25.262 1.865 0.657 0.360 0.829 0.561 CB 1.266 83 residues pruned to eliminate duplicates Z: 13 11.994 1.916 0.488 0.462 0.917 0.833 CB 1.376 13 residues pruned to eliminate duplicates Z: 24 11.672 1.695 0.446 0.452 0.870 0.565 CB 1.200 24 residues pruned to eliminate duplicates Z: 6 2.144 1.435 0.397 0.489 0.800 0.600 CB 0.604 Z: 20 17.723 1.878 0.868 0.432 0.947 0.632 CB 1.313 20 residues pruned to eliminate duplicates Z: 7 7.557 1.789 0.257 0.617 0.833 0.833 N 1.473 7 residues pruned to eliminate duplicates Z: 19 10.320 1.750 0.483 0.401 0.944 0.444 CA 1.102 19 residues pruned to eliminate duplicates Z: 16 7.744 1.629 0.556 0.369 0.800 0.467 CB 1.135 16 residues pruned to eliminate duplicates Z: 24 10.481 1.854 0.236 0.333 0.826 0.522 CA 1.385 24 residues pruned to eliminate duplicates 6 1.311 1.665 0.060 0.609 1.000 0.800 CB 0.299 ? Z: 13 5.492 1.434 0.483 0.351 0.833 0.417 CB 1.052 13 residues pruned to eliminate duplicates Z: 16 6.730 1.575 0.419 0.449 0.733 0.600 CB 1.117 16 residues pruned to eliminate duplicates Z: 7 3.000 1.642 -0.092 0.467 0.833 0.500 CB 1.020 7 residues pruned to eliminate duplicates Z: 6 4.475 1.507 0.686 0.287 1.000 0.600 CB 1.000 Z: 11 9.018 1.625 0.484 0.539 1.000 0.700 CA 1.139 11 residues pruned to eliminate duplicates Z: 8 5.931 1.712 1.059 0.389 0.714 0.429 N 1.002 Z: 16 10.721 1.770 0.878 0.370 0.933 0.467 CB 1.025 16 residues pruned to eliminate duplicates 400 residues left after pruning, divided into chains as follows: A: 6 B: 78 C: 42 D: 29 E: 54 F: 40 G: 11 H: 22 I: 107 J: 11 CC for partial structure against native data = 33.68 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.512, Connect. = 0.709 for dens.mod. cycle 1 = 0.300, Contrast = 0.588, Connect. = 0.730 for dens.mod. cycle 2 = 0.300, Contrast = 0.717, Connect. = 0.763 for dens.mod. cycle 3 = 0.300, Contrast = 0.728, Connect. = 0.765 for dens.mod. cycle 4 = 0.300, Contrast = 0.739, Connect. = 0.768 for dens.mod. cycle 5 = 0.300, Contrast = 0.742, Connect. = 0.769 for dens.mod. cycle 6 = 0.300, Contrast = 0.746, Connect. = 0.770 for dens.mod. cycle 7 = 0.300, Contrast = 0.747, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.749, Connect. = 0.772 for dens.mod. cycle 9 = 0.300, Contrast = 0.749, Connect. = 0.773 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2116 peaks > 0.5 sigma used to seed fragment search Space for about 624 unique residues taking solvent into account 458 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 10.574 1.825 0.291 0.359 0.889 0.556 CB 1.385 B: 11 10.192 1.989 0.458 0.346 0.900 0.600 CA 1.459 11 residues pruned to eliminate duplicates C: 15 11.370 2.050 0.598 0.468 0.714 0.500 CA 1.341 D: 27 15.030 1.996 0.562 0.326 0.846 0.577 CB 1.352 E: 20 12.493 1.973 0.675 0.428 0.842 0.526 CB 1.110 20 residues pruned to eliminate duplicates F: 19 11.039 1.898 0.603 0.428 0.889 0.500 CB 1.037 19 residues pruned to eliminate duplicates G: 7 4.116 1.699 0.298 0.409 0.833 0.667 CB 1.006 H: 25 20.289 2.106 0.597 0.393 0.917 0.500 CA 1.504 I: 10 7.921 1.617 0.973 0.507 0.778 0.667 CA 1.056 J: 10 7.905 1.754 0.749 0.330 0.889 0.444 CA 1.163 10 residues pruned to eliminate duplicates K: 26 21.578 2.068 0.814 0.481 0.920 0.560 CA 1.275 L: 8 7.395 1.876 0.512 0.443 0.857 0.714 CB 1.219 M: 25 23.751 1.952 1.019 0.438 0.917 0.750 CA 1.430 8 residues pruned to eliminate duplicates N: 53 24.054 2.025 0.522 0.419 0.885 0.654 CB 1.332 27 residues pruned to eliminate duplicates O: 59 29.904 2.018 0.640 0.391 0.931 0.586 CA 1.430 26 residues pruned to eliminate duplicates P: 14 11.349 2.071 0.542 0.496 0.846 0.769 CA 1.169 6 residues pruned to eliminate duplicates Q: 12 9.959 1.986 0.248 0.379 1.000 0.636 CB 1.378 12 residues pruned to eliminate duplicates R: 7 4.379 1.783 -0.146 0.543 0.833 0.667 CB 1.351 S: 22 18.692 1.898 1.024 0.427 0.857 0.476 CA 1.336 12 residues pruned to eliminate duplicates T: 14 7.950 1.809 0.283 0.364 0.846 0.615 CB 1.300 3 residues pruned to eliminate duplicates U: 18 12.487 1.783 0.690 0.465 0.882 0.588 CA 1.180 V: 11 9.502 1.959 0.546 0.467 0.800 0.600 CA 1.282 W: 6 7.608 1.774 0.380 0.817 0.800 0.800 CB 1.320 X: 28 16.586 1.873 0.701 0.375 0.889 0.630 CA 1.289 46 residues pruned to eliminate duplicates Y: 15 13.214 1.989 0.448 0.516 0.929 0.500 CA 1.300 18 residues pruned to eliminate duplicates Z: 7 8.301 1.908 0.440 0.712 0.833 0.833 CA 1.221 Z: 59 19.344 1.931 0.528 0.240 0.862 0.483 CA 1.350 39 residues pruned to eliminate duplicates Z: 11 12.496 1.944 0.495 0.486 1.000 0.800 CB 1.378 11 residues pruned to eliminate duplicates Z: 13 9.892 1.941 0.592 0.376 0.917 0.750 CB 1.152 13 residues pruned to eliminate duplicates Z: 41 17.241 2.014 0.399 0.373 0.850 0.525 CA 1.304 41 residues pruned to eliminate duplicates Z: 32 15.366 1.949 0.641 0.395 0.871 0.516 CA 1.107 32 residues pruned to eliminate duplicates Z: 19 17.956 1.900 0.487 0.518 1.000 0.500 CA 1.472 13 residues pruned to eliminate duplicates Z: 29 20.094 1.944 0.561 0.476 0.964 0.571 CA 1.329 15 residues pruned to eliminate duplicates Z: 33 16.563 1.986 0.646 0.460 0.875 0.438 CA 1.067 33 residues pruned to eliminate duplicates Z: 12 7.165 1.725 0.356 0.322 0.909 0.545 CA 1.235 12 residues pruned to eliminate duplicates Z: 12 9.875 1.935 0.573 0.352 1.000 0.818 CB 1.148 Z: 11 4.964 1.824 0.284 0.332 0.900 0.600 CA 0.895 11 residues pruned to eliminate duplicates Z: 14 9.062 1.978 0.594 0.376 0.769 0.538 CB 1.184 14 residues pruned to eliminate duplicates Z: 20 11.165 1.868 0.352 0.252 0.947 0.526 CB 1.423 20 residues pruned to eliminate duplicates Z: 27 16.136 2.074 0.395 0.389 0.846 0.577 CB 1.454 27 residues pruned to eliminate duplicates Z: 14 10.028 1.908 0.389 0.360 0.923 0.462 CA 1.322 6 residues pruned to eliminate duplicates Z: 42 16.501 1.860 0.538 0.473 0.878 0.610 CA 1.055 57 residues pruned to eliminate duplicates Z: 64 26.547 1.982 0.520 0.406 0.889 0.492 CA 1.379 64 residues pruned to eliminate duplicates Z: 40 21.929 1.958 0.681 0.401 0.974 0.538 CA 1.215 33 residues pruned to eliminate duplicates Z: 34 17.134 1.936 0.491 0.385 0.818 0.515 CA 1.427 17 residues pruned to eliminate duplicates Z: 9 3.704 1.507 -0.111 0.628 0.750 0.750 C 1.155 Z: 6 10.659 1.830 0.578 0.826 1.000 0.800 CB 1.245 6 residues pruned to eliminate duplicates Z: 19 13.414 1.883 0.735 0.497 0.833 0.556 CB 1.165 19 residues pruned to eliminate duplicates Z: 6 3.690 1.690 0.010 0.709 0.800 0.600 CB 0.999 Z: 17 12.999 1.985 0.563 0.355 0.875 0.500 CA 1.400 Z: 52 23.897 1.999 0.458 0.475 0.882 0.569 CA 1.335 52 residues pruned to eliminate duplicates Z: 22 13.310 1.759 0.442 0.524 0.952 0.619 CA 1.174 22 residues pruned to eliminate duplicates Z: 6 11.606 1.857 0.645 0.803 1.000 0.800 CA 1.303 6 residues pruned to eliminate duplicates Z: 39 16.218 1.922 0.446 0.385 0.789 0.474 CA 1.356 39 residues pruned to eliminate duplicates Z: 59 29.017 2.052 0.622 0.432 0.862 0.621 CA 1.425 59 residues pruned to eliminate duplicates Z: 32 13.193 1.913 0.282 0.247 0.903 0.516 CB 1.433 32 residues pruned to eliminate duplicates Z: 9 6.208 1.779 0.770 0.536 0.750 0.500 CB 0.897 9 residues pruned to eliminate duplicates Z: 41 23.674 2.055 0.542 0.422 0.825 0.525 CA 1.552 41 residues pruned to eliminate duplicates Z: 19 9.675 1.889 0.580 0.313 0.778 0.444 CB 1.208 19 residues pruned to eliminate duplicates Z: 26 7.533 1.729 0.496 0.192 0.760 0.360 CB 1.108 26 residues pruned to eliminate duplicates Z: 75 29.245 1.973 0.645 0.338 0.919 0.541 CA 1.360 74 residues pruned to eliminate duplicates Z: 6 3.377 1.792 0.244 0.355 0.800 0.600 CB 0.991 6 residues pruned to eliminate duplicates Z: 10 10.234 1.958 0.825 0.636 0.889 0.778 CA 0.945 10 residues pruned to eliminate duplicates Z: 69 29.924 2.034 0.638 0.409 0.868 0.529 CB 1.381 69 residues pruned to eliminate duplicates Z: 38 16.007 1.895 0.593 0.357 0.838 0.568 CA 1.214 38 residues pruned to eliminate duplicates Z: 13 8.560 1.808 0.184 0.624 0.917 0.667 CB 1.120 13 residues pruned to eliminate duplicates Z: 10 19.809 1.999 0.962 0.618 1.000 0.667 CA 1.506 10 residues pruned to eliminate duplicates Z: 8 11.339 1.794 0.480 0.672 1.000 0.857 CB 1.378 8 residues pruned to eliminate duplicates Z: 8 9.184 1.934 0.271 0.507 1.000 0.714 CA 1.401 8 residues pruned to eliminate duplicates Z: 18 13.557 1.980 0.772 0.410 0.824 0.529 CA 1.250 18 residues pruned to eliminate duplicates Z: 6 4.442 1.617 0.717 0.288 1.000 0.800 C 0.908 Z: 8 7.413 1.793 0.112 0.848 1.000 0.857 CA 1.042 8 residues pruned to eliminate duplicates Z: 7 5.591 1.677 0.469 0.528 0.833 0.667 CB 1.082 Z: 31 19.126 1.938 0.746 0.398 0.933 0.667 CB 1.231 33 residues pruned to eliminate duplicates Z: 8 6.278 1.735 0.410 0.306 0.857 0.429 CA 1.404 Z: 10 12.382 2.062 0.481 0.419 1.000 0.778 CB 1.471 10 residues pruned to eliminate duplicates Z: 6 7.939 1.764 0.859 0.595 0.800 0.600 CB 1.235 4 residues pruned to eliminate duplicates Z: 17 13.749 1.925 0.721 0.417 1.000 0.500 CA 1.132 17 residues pruned to eliminate duplicates Z: 66 22.731 1.946 0.481 0.320 0.846 0.477 CA 1.410 58 residues pruned to eliminate duplicates Z: 53 21.787 2.016 0.488 0.355 0.865 0.519 CA 1.361 53 residues pruned to eliminate duplicates Z: 26 12.722 1.878 0.555 0.406 0.840 0.560 CB 1.145 26 residues pruned to eliminate duplicates Z: 28 15.277 1.943 0.513 0.467 0.926 0.630 CA 1.116 28 residues pruned to eliminate duplicates Z: 10 3.690 1.653 -0.020 0.240 0.889 0.778 CB 1.154 6 residues pruned to eliminate duplicates Z: 7 5.326 1.508 0.434 0.612 0.833 0.667 N 1.084 Z: 6 3.625 1.750 0.248 0.659 0.800 0.800 CB 0.800 Z: 20 11.297 1.967 0.365 0.409 0.842 0.421 CA 1.261 20 residues pruned to eliminate duplicates Z: 20 6.952 1.707 0.560 0.259 0.684 0.526 CB 1.153 20 residues pruned to eliminate duplicates Z: 34 15.703 2.029 0.666 0.326 0.818 0.485 CB 1.196 30 residues pruned to eliminate duplicates Z: 28 21.238 2.051 0.688 0.492 0.852 0.593 CA 1.398 27 residues pruned to eliminate duplicates Z: 6 5.459 1.797 0.154 0.509 1.000 0.800 CB 1.166 6 residues pruned to eliminate duplicates Z: 9 7.118 1.807 0.521 0.428 1.000 0.500 CB 0.987 Z: 12 10.459 1.972 0.776 0.302 0.909 0.455 CA 1.235 Z: 7 8.171 1.961 0.429 0.645 0.833 0.667 CB 1.247 7 residues pruned to eliminate duplicates Z: 28 15.587 1.900 0.461 0.394 0.926 0.556 CA 1.305 34 residues pruned to eliminate duplicates Z: 13 7.665 1.797 0.551 0.337 0.833 0.583 CA 1.139 13 residues pruned to eliminate duplicates Z: 6 2.790 1.630 0.226 0.656 1.000 0.600 CA 0.540 7 1.871 1.331 0.415 0.273 0.667 0.333 CA 0.787 ? Z: 40 24.948 1.904 0.851 0.438 0.949 0.513 CA 1.273 22 residues pruned to eliminate duplicates Z: 26 19.667 2.108 0.607 0.503 0.880 0.600 CA 1.315 26 residues pruned to eliminate duplicates Z: 14 11.464 1.857 0.841 0.482 0.769 0.385 CA 1.231 14 residues pruned to eliminate duplicates Z: 26 17.688 2.050 0.750 0.408 0.960 0.520 CA 1.131 26 residues pruned to eliminate duplicates Z: 8 7.508 1.628 1.170 0.600 1.000 0.571 N 0.730 Z: 7 5.380 1.595 0.503 0.528 0.667 0.667 N 1.337 Z: 12 6.165 1.505 0.427 0.599 0.909 0.455 CB 0.866 7 residues pruned to eliminate duplicates Z: 32 17.900 1.953 0.644 0.441 0.935 0.548 CA 1.138 23 residues pruned to eliminate duplicates Z: 8 14.994 2.055 0.692 0.655 0.857 0.857 CA 1.646 Z: 7 2.741 1.562 0.335 0.246 0.667 0.500 CA 1.079 7 residues pruned to eliminate duplicates Z: 14 7.709 1.747 0.554 0.318 0.769 0.538 CA 1.252 14 residues pruned to eliminate duplicates Z: 12 12.926 1.923 0.610 0.513 1.000 0.818 CA 1.242 12 residues pruned to eliminate duplicates Z: 13 11.463 1.940 0.434 0.421 0.917 0.667 CB 1.408 13 residues pruned to eliminate duplicates Z: 64 25.961 1.921 0.717 0.376 0.889 0.524 CA 1.273 64 residues pruned to eliminate duplicates Z: 12 9.432 1.959 0.449 0.327 0.909 0.636 CA 1.333 12 residues pruned to eliminate duplicates Z: 16 9.439 1.967 0.553 0.417 0.667 0.400 CA 1.305 16 residues pruned to eliminate duplicates Z: 10 9.640 1.732 0.916 0.552 0.889 0.444 CB 1.036 10 residues pruned to eliminate duplicates Z: 16 11.856 1.697 0.709 0.384 0.933 0.467 CA 1.280 16 residues pruned to eliminate duplicates Z: 21 10.077 1.959 0.315 0.303 0.900 0.300 CA 1.211 21 residues pruned to eliminate duplicates Z: 10 14.007 1.881 1.071 0.681 0.889 0.667 CA 1.142 10 residues pruned to eliminate duplicates Z: 36 22.118 2.013 0.525 0.470 0.886 0.543 CA 1.418 36 residues pruned to eliminate duplicates Z: 12 5.305 1.601 0.461 0.421 0.909 0.636 CB 0.817 Z: 12 10.179 2.053 0.503 0.472 0.818 0.545 CA 1.251 12 residues pruned to eliminate duplicates 6 1.562 1.342 0.351 0.435 0.800 0.800 CB 0.515 ? Z: 23 11.597 1.795 0.489 0.427 0.818 0.409 CA 1.219 23 residues pruned to eliminate duplicates Z: 24 11.615 1.919 0.359 0.465 0.826 0.609 CA 1.165 24 residues pruned to eliminate duplicates Z: 14 10.695 1.723 0.676 0.497 0.923 0.692 CA 1.117 13 residues pruned to eliminate duplicates Z: 29 16.926 1.914 0.648 0.404 0.893 0.607 CA 1.257 29 residues pruned to eliminate duplicates Z: 18 11.139 1.973 0.260 0.342 0.941 0.647 CA 1.371 18 residues pruned to eliminate duplicates Z: 15 11.926 1.917 0.823 0.313 0.857 0.571 CB 1.308 15 residues pruned to eliminate duplicates Z: 23 17.749 1.938 0.755 0.433 0.955 0.727 CA 1.249 23 residues pruned to eliminate duplicates Z: 6 2.304 1.317 0.903 0.418 1.000 0.600 CB 0.448 Z: 15 9.777 1.869 0.492 0.428 0.786 0.500 CA 1.285 15 residues pruned to eliminate duplicates Z: 17 12.442 1.961 0.514 0.483 0.812 0.500 CA 1.312 17 residues pruned to eliminate duplicates Z: 9 22.097 1.987 1.260 0.742 1.000 0.750 CA 1.401 9 residues pruned to eliminate duplicates Z: 8 6.275 1.676 0.635 0.599 0.714 0.714 CA 1.102 8 residues pruned to eliminate duplicates Z: 7 8.608 1.818 0.233 0.609 1.000 0.667 CA 1.413 7 residues pruned to eliminate duplicates Z: 6 3.789 1.586 0.441 0.483 0.800 0.600 CA 0.942 Z: 32 17.193 2.003 0.535 0.479 0.903 0.452 CA 1.136 20 residues pruned to eliminate duplicates Z: 45 17.367 1.912 0.642 0.347 0.795 0.523 CB 1.238 45 residues pruned to eliminate duplicates Z: 35 15.319 1.782 0.525 0.343 0.882 0.618 CA 1.300 35 residues pruned to eliminate duplicates Z: 24 19.534 1.979 0.593 0.463 1.000 0.609 CA 1.341 26 residues pruned to eliminate duplicates Z: 11 6.676 1.967 0.458 0.344 0.800 0.500 CB 1.090 11 residues pruned to eliminate duplicates Z: 23 13.018 1.730 0.724 0.452 0.818 0.545 CA 1.194 23 residues pruned to eliminate duplicates Z: 16 14.921 1.927 0.665 0.506 0.933 0.533 CA 1.280 16 residues pruned to eliminate duplicates Z: 6 3.217 1.786 0.344 0.559 0.800 0.600 N 0.708 Z: 46 26.165 1.994 0.783 0.419 0.889 0.533 CA 1.343 46 residues pruned to eliminate duplicates Z: 18 10.602 1.928 0.270 0.519 0.765 0.412 CA 1.347 17 residues pruned to eliminate duplicates Z: 7 8.797 1.852 0.406 0.734 1.000 0.500 CB 1.118 7 residues pruned to eliminate duplicates Z: 18 17.690 2.130 0.684 0.481 0.882 0.765 CA 1.383 18 residues pruned to eliminate duplicates Z: 23 20.851 1.948 0.617 0.554 0.909 0.636 CB 1.473 23 residues pruned to eliminate duplicates Z: 18 10.900 1.801 0.585 0.359 0.882 0.471 CA 1.221 16 residues pruned to eliminate duplicates Z: 6 4.114 1.411 0.424 0.435 1.000 0.400 O 0.979 Z: 9 13.989 1.978 0.461 0.671 1.000 0.750 CB 1.462 9 residues pruned to eliminate duplicates Z: 36 14.722 1.842 0.449 0.321 0.886 0.543 CA 1.282 36 residues pruned to eliminate duplicates Z: 11 4.118 1.750 0.590 0.382 0.700 0.400 CA 0.758 11 residues pruned to eliminate duplicates Z: 7 4.820 1.717 -0.163 0.630 0.833 0.500 CB 1.454 Z: 12 3.786 1.485 0.133 0.360 0.818 0.364 CB 0.964 12 residues pruned to eliminate duplicates Z: 7 5.076 1.809 0.260 0.566 0.833 0.667 CA 1.024 7 residues pruned to eliminate duplicates 6 0.677 1.020 0.850 0.549 0.800 0.600 CB 0.191 ? Z: 58 18.979 1.945 0.544 0.297 0.807 0.474 CB 1.301 58 residues pruned to eliminate duplicates Z: 15 10.299 1.771 0.564 0.426 1.000 0.500 CA 1.073 15 residues pruned to eliminate duplicates Z: 6 7.133 1.628 1.103 0.476 0.800 0.600 CA 1.194 Z: 6 3.684 1.600 0.779 0.410 0.800 0.400 CA 0.795 5 residues pruned to eliminate duplicates Z: 6 5.803 2.030 0.212 0.633 0.800 0.800 CA 1.164 6 residues pruned to eliminate duplicates Z: 6 3.364 1.769 -0.173 0.662 1.000 0.800 CB 0.886 Z: 44 22.607 1.972 0.720 0.430 0.860 0.674 CB 1.269 44 residues pruned to eliminate duplicates Z: 10 5.215 1.656 0.836 0.376 0.778 0.444 CB 0.839 Z: 8 4.577 1.461 0.285 0.625 0.857 0.714 CA 0.956 Z: 12 13.710 1.947 0.899 0.488 0.909 0.545 CA 1.244 11 residues pruned to eliminate duplicates Z: 22 9.575 1.826 0.365 0.362 0.762 0.619 CA 1.277 22 residues pruned to eliminate duplicates Z: 28 13.591 1.888 0.445 0.310 0.852 0.556 CB 1.389 28 residues pruned to eliminate duplicates Z: 51 23.717 2.016 0.656 0.305 0.940 0.520 CA 1.328 51 residues pruned to eliminate duplicates Z: 15 9.380 1.734 0.477 0.309 0.929 0.571 CA 1.303 15 residues pruned to eliminate duplicates Z: 24 9.600 1.785 0.652 0.326 0.870 0.522 CA 0.945 24 residues pruned to eliminate duplicates Z: 46 21.316 1.964 0.585 0.416 0.889 0.600 CB 1.253 46 residues pruned to eliminate duplicates 7 1.697 1.538 -0.021 0.465 0.833 0.500 CB 0.572 ? Z: 24 14.635 1.876 0.601 0.496 0.870 0.478 CA 1.173 25 residues pruned to eliminate duplicates Z: 7 3.759 1.721 0.042 0.323 0.833 0.500 CB 1.247 Z: 9 3.209 1.547 0.507 0.391 0.875 0.625 CB 0.624 Z: 12 10.236 1.871 0.656 0.521 0.818 0.455 CA 1.193 12 residues pruned to eliminate duplicates Z: 12 7.254 1.730 0.643 0.428 0.727 0.727 N 1.140 7 residues pruned to eliminate duplicates Z: 26 18.831 1.913 0.584 0.480 0.920 0.640 CA 1.378 26 residues pruned to eliminate duplicates Z: 12 12.681 1.741 0.751 0.507 0.909 0.636 CB 1.370 12 residues pruned to eliminate duplicates Z: 36 13.891 1.731 0.450 0.388 0.971 0.600 CA 1.085 28 residues pruned to eliminate duplicates Z: 6 7.634 1.735 0.180 0.800 1.000 0.800 C 1.283 5 residues pruned to eliminate duplicates Z: 7 4.447 1.565 0.140 0.612 0.833 0.333 N 1.099 Z: 56 24.201 1.995 0.534 0.422 0.891 0.691 CA 1.299 56 residues pruned to eliminate duplicates Z: 25 15.120 1.831 0.628 0.494 0.958 0.625 CA 1.087 25 residues pruned to eliminate duplicates Z: 41 20.416 2.051 0.440 0.374 0.850 0.575 CB 1.470 41 residues pruned to eliminate duplicates Z: 8 3.775 1.730 0.440 0.475 0.571 0.571 CB 1.028 Z: 8 4.963 1.761 0.370 0.346 0.714 0.571 CB 1.286 Z: 6 4.075 1.855 0.184 0.279 0.800 0.400 CA 1.331 6 residues pruned to eliminate duplicates Z: 26 13.811 1.844 0.541 0.366 0.960 0.480 CB 1.169 26 residues pruned to eliminate duplicates Z: 32 17.828 1.901 0.571 0.402 0.935 0.581 CA 1.270 32 residues pruned to eliminate duplicates Z: 13 10.574 1.867 0.357 0.387 1.000 0.583 CA 1.358 8 residues pruned to eliminate duplicates Z: 6 8.019 1.810 0.812 0.478 0.800 0.800 O 1.398 7 residues pruned to eliminate duplicates Z: 17 13.217 1.884 0.911 0.446 0.812 0.562 CA 1.193 17 residues pruned to eliminate duplicates Z: 30 17.536 2.044 0.525 0.447 0.862 0.552 CA 1.279 30 residues pruned to eliminate duplicates Z: 10 9.518 1.855 0.763 0.488 0.889 0.778 CA 1.105 10 residues pruned to eliminate duplicates Z: 25 17.809 1.960 0.818 0.458 0.875 0.625 CB 1.217 25 residues pruned to eliminate duplicates Z: 20 14.689 1.876 0.754 0.408 0.895 0.632 CB 1.260 20 residues pruned to eliminate duplicates Z: 63 24.130 1.974 0.490 0.361 0.855 0.500 CB 1.417 76 residues pruned to eliminate duplicates Z: 15 9.862 1.862 0.492 0.327 0.857 0.571 CA 1.338 15 residues pruned to eliminate duplicates Z: 9 11.265 1.992 0.547 0.364 1.000 0.625 CA 1.497 9 residues pruned to eliminate duplicates Z: 26 16.002 1.825 0.632 0.393 1.000 0.680 CB 1.203 26 residues pruned to eliminate duplicates Z: 11 11.404 1.959 0.646 0.469 1.000 0.800 CA 1.155 11 residues pruned to eliminate duplicates Z: 42 19.771 1.969 0.502 0.382 0.902 0.561 CA 1.312 42 residues pruned to eliminate duplicates Z: 30 17.227 1.885 0.505 0.428 0.931 0.448 CA 1.304 30 residues pruned to eliminate duplicates Z: 35 18.882 1.946 0.738 0.358 0.853 0.735 CB 1.308 35 residues pruned to eliminate duplicates Z: 20 10.464 1.886 0.286 0.339 0.842 0.368 CA 1.401 20 residues pruned to eliminate duplicates Z: 6 4.648 1.744 0.491 0.666 1.000 0.800 CB 0.686 Z: 6 2.277 1.455 0.892 0.300 0.600 0.400 O 0.771 Z: 8 4.652 1.762 0.452 0.315 0.714 0.429 CB 1.181 Z: 42 22.711 1.983 0.755 0.404 0.878 0.585 CA 1.283 42 residues pruned to eliminate duplicates Z: 14 12.739 1.921 0.757 0.429 0.923 0.462 CA 1.220 14 residues pruned to eliminate duplicates Z: 29 17.989 1.990 0.483 0.386 0.893 0.607 CB 1.456 29 residues pruned to eliminate duplicates Z: 28 17.645 1.995 0.662 0.482 0.889 0.556 CA 1.173 22 residues pruned to eliminate duplicates Z: 12 8.752 1.650 0.585 0.328 1.000 0.636 CA 1.219 12 residues pruned to eliminate duplicates Z: 29 17.799 1.974 0.490 0.441 0.893 0.536 CA 1.361 29 residues pruned to eliminate duplicates Z: 7 4.712 1.661 0.049 0.456 1.000 0.833 CB 1.155 7 residues pruned to eliminate duplicates Z: 11 4.901 1.552 0.192 0.429 0.900 0.400 CB 1.002 7 residues pruned to eliminate duplicates Z: 10 10.071 1.877 0.547 0.533 0.889 0.667 CB 1.260 Z: 6 2.834 1.482 0.257 0.647 1.000 0.600 CB 0.593 6 residues pruned to eliminate duplicates Z: 8 2.320 1.442 0.654 0.213 0.571 0.429 CB 0.902 Z: 10 4.922 1.584 0.750 0.316 0.778 0.333 CB 0.933 18 residues pruned to eliminate duplicates Z: 29 12.099 1.853 0.494 0.469 0.857 0.607 CA 0.994 29 residues pruned to eliminate duplicates Z: 7 6.741 1.531 0.651 0.743 0.833 0.833 CA 1.051 7 residues pruned to eliminate duplicates Z: 24 11.117 1.891 0.415 0.268 0.870 0.522 CB 1.297 24 residues pruned to eliminate duplicates Z: 19 9.624 1.745 0.408 0.369 0.944 0.667 CA 1.125 19 residues pruned to eliminate duplicates Z: 16 7.699 1.609 0.407 0.431 0.867 0.600 CA 1.088 16 residues pruned to eliminate duplicates Z: 10 5.152 1.754 0.983 0.402 0.667 0.444 CA 0.821 10 residues pruned to eliminate duplicates Z: 6 12.223 1.937 0.645 0.773 1.000 0.800 CA 1.348 6 residues pruned to eliminate duplicates Z: 10 3.569 1.640 0.137 0.411 0.778 0.444 CA 0.900 10 residues pruned to eliminate duplicates Z: 29 18.625 1.919 0.598 0.475 0.929 0.536 CA 1.268 29 residues pruned to eliminate duplicates Z: 12 10.584 2.060 0.419 0.492 0.818 0.545 CA 1.345 12 residues pruned to eliminate duplicates Z: 7 2.696 1.383 0.281 0.448 0.833 0.500 CA 0.786 7 residues pruned to eliminate duplicates Z: 35 16.420 2.086 0.445 0.410 0.765 0.500 CB 1.342 35 residues pruned to eliminate duplicates Z: 6 2.845 1.477 0.542 0.462 0.600 0.400 CA 0.968 Z: 18 8.869 1.838 0.356 0.281 0.824 0.471 CA 1.342 Z: 35 15.709 1.826 0.655 0.375 0.853 0.529 CA 1.195 35 residues pruned to eliminate duplicates Z: 23 11.960 1.896 0.361 0.354 0.864 0.455 CA 1.339 41 residues pruned to eliminate duplicates Z: 6 6.833 1.748 0.491 0.651 0.800 0.800 CA 1.273 6 residues pruned to eliminate duplicates Z: 41 22.349 1.997 0.640 0.402 0.925 0.575 CA 1.294 41 residues pruned to eliminate duplicates Z: 27 14.926 1.954 0.631 0.361 0.846 0.423 CA 1.260 27 residues pruned to eliminate duplicates 7 1.741 1.346 0.472 0.324 0.833 0.500 CB 0.523 ? Z: 10 9.645 1.945 0.849 0.288 0.778 0.444 CA 1.459 10 residues pruned to eliminate duplicates Z: 11 6.891 1.578 0.252 0.534 0.900 0.800 CB 1.186 Z: 6 8.965 1.845 0.819 0.667 1.000 0.800 CB 1.024 7 residues pruned to eliminate duplicates Z: 6 5.637 1.645 0.381 0.721 1.000 0.800 CB 0.909 6 residues pruned to eliminate duplicates Z: 9 3.807 1.395 0.487 0.310 0.875 0.500 CA 0.916 6 residues pruned to eliminate duplicates Z: 20 10.277 1.800 0.377 0.412 0.842 0.474 CA 1.239 20 residues pruned to eliminate duplicates Z: 9 4.964 1.514 0.303 0.461 0.875 0.625 CB 1.058 Using tripeptides from previous cycle as seeds Z: 6 3.156 1.650 0.318 0.161 1.000 0.200 CA 0.982 Z: 6 6.472 1.560 0.626 0.637 1.000 0.800 CB 1.003 6 residues pruned to eliminate duplicates Z: 70 30.512 2.001 0.647 0.435 0.870 0.594 CA 1.371 76 residues pruned to eliminate duplicates Z: 30 16.053 1.957 0.545 0.374 0.931 0.517 CA 1.212 30 residues pruned to eliminate duplicates Z: 39 16.785 1.926 0.501 0.396 0.921 0.395 CA 1.141 38 residues pruned to eliminate duplicates Z: 6 6.397 2.182 0.758 0.352 0.800 0.400 CA 1.094 6 residues pruned to eliminate duplicates Z: 28 17.634 2.050 0.801 0.409 0.889 0.593 CA 1.137 28 residues pruned to eliminate duplicates Z: 79 24.684 1.958 0.577 0.369 0.833 0.551 CA 1.249 79 residues pruned to eliminate duplicates Z: 60 28.412 2.018 0.539 0.425 0.898 0.610 CA 1.433 60 residues pruned to eliminate duplicates Z: 29 17.518 2.006 0.621 0.387 0.893 0.536 CA 1.285 29 residues pruned to eliminate duplicates Z: 32 23.167 1.992 0.852 0.448 0.903 0.548 CA 1.317 32 residues pruned to eliminate duplicates Z: 23 17.278 2.006 0.786 0.382 0.909 0.636 CA 1.282 23 residues pruned to eliminate duplicates Z: 35 16.177 1.937 0.558 0.365 0.853 0.618 CA 1.246 35 residues pruned to eliminate duplicates Z: 38 18.225 2.015 0.618 0.373 0.892 0.541 CA 1.181 38 residues pruned to eliminate duplicates Z: 16 12.502 1.912 0.467 0.429 1.000 0.600 CA 1.238 16 residues pruned to eliminate duplicates Z: 30 16.936 1.973 0.566 0.480 0.897 0.552 CA 1.159 30 residues pruned to eliminate duplicates Z: 22 15.812 1.967 0.783 0.373 0.952 0.524 CA 1.184 22 residues pruned to eliminate duplicates Z: 33 17.976 1.936 0.712 0.410 0.875 0.500 CA 1.203 33 residues pruned to eliminate duplicates Z: 28 14.995 1.994 0.450 0.340 0.963 0.481 CA 1.234 28 residues pruned to eliminate duplicates Z: 32 20.012 1.988 0.670 0.374 0.935 0.419 CA 1.325 32 residues pruned to eliminate duplicates Z: 24 14.315 1.959 0.623 0.320 0.870 0.478 CA 1.317 24 residues pruned to eliminate duplicates Z: 38 20.704 1.944 0.679 0.444 0.919 0.541 CA 1.202 38 residues pruned to eliminate duplicates Z: 33 20.758 1.987 0.728 0.392 0.906 0.469 CA 1.321 33 residues pruned to eliminate duplicates Z: 40 20.654 1.954 0.652 0.373 0.949 0.538 CA 1.237 40 residues pruned to eliminate duplicates Z: 32 21.277 1.993 0.849 0.389 0.935 0.452 CA 1.247 32 residues pruned to eliminate duplicates Z: 13 8.262 1.833 0.435 0.345 0.917 0.417 CA 1.171 13 residues pruned to eliminate duplicates Z: 44 19.458 1.951 0.522 0.370 0.884 0.419 CA 1.299 44 residues pruned to eliminate duplicates Z: 33 19.002 1.922 0.721 0.358 0.969 0.562 CA 1.221 33 residues pruned to eliminate duplicates Z: 32 17.997 1.960 0.717 0.336 0.935 0.484 CA 1.228 32 residues pruned to eliminate duplicates Z: 23 14.770 1.961 0.677 0.359 0.955 0.409 CA 1.167 23 residues pruned to eliminate duplicates Z: 12 9.979 1.907 0.633 0.396 0.909 0.545 CA 1.186 12 residues pruned to eliminate duplicates Z: 24 11.691 1.869 0.673 0.309 0.913 0.478 CA 1.056 24 residues pruned to eliminate duplicates Z: 45 17.966 1.918 0.418 0.321 0.909 0.341 CA 1.334 45 residues pruned to eliminate duplicates Z: 47 25.026 2.037 0.546 0.420 0.870 0.478 CA 1.464 47 residues pruned to eliminate duplicates Z: 37 18.934 1.969 0.436 0.398 0.889 0.528 CB 1.398 37 residues pruned to eliminate duplicates Z: 10 14.388 2.014 0.672 0.483 1.000 0.556 CA 1.448 10 residues pruned to eliminate duplicates Z: 14 13.105 2.061 0.487 0.466 0.923 0.385 CA 1.330 14 residues pruned to eliminate duplicates Z: 22 14.063 2.016 0.546 0.445 0.810 0.571 CB 1.288 22 residues pruned to eliminate duplicates Z: 14 14.229 2.142 0.581 0.518 0.846 0.538 CA 1.352 14 residues pruned to eliminate duplicates Z: 28 16.399 2.042 0.470 0.392 0.889 0.481 CB 1.326 28 residues pruned to eliminate duplicates Z: 42 20.993 2.024 0.492 0.420 0.829 0.512 CB 1.423 42 residues pruned to eliminate duplicates Z: 42 21.797 2.027 0.556 0.370 0.878 0.537 CA 1.413 42 residues pruned to eliminate duplicates Z: 15 14.236 2.029 0.473 0.498 0.929 0.714 CA 1.374 15 residues pruned to eliminate duplicates Z: 37 13.664 1.907 0.295 0.341 0.806 0.528 CA 1.360 37 residues pruned to eliminate duplicates Z: 27 20.955 2.044 0.625 0.437 0.885 0.654 CB 1.493 27 residues pruned to eliminate duplicates Z: 24 14.574 1.953 0.390 0.443 0.870 0.522 CB 1.366 24 residues pruned to eliminate duplicates Z: 20 17.641 2.075 0.576 0.455 0.842 0.474 CB 1.539 20 residues pruned to eliminate duplicates Z: 10 6.650 1.956 0.011 0.484 0.778 0.444 CB 1.465 10 residues pruned to eliminate duplicates Z: 36 19.900 2.046 0.480 0.373 0.886 0.514 CA 1.436 36 residues pruned to eliminate duplicates Z: 38 27.755 2.088 0.654 0.468 0.892 0.568 CA 1.530 38 residues pruned to eliminate duplicates Z: 41 25.143 2.021 0.552 0.445 0.925 0.525 CB 1.450 41 residues pruned to eliminate duplicates Z: 24 20.132 2.134 0.452 0.436 0.913 0.565 CA 1.584 24 residues pruned to eliminate duplicates Z: 25 19.720 2.130 0.589 0.413 0.833 0.583 CA 1.563 25 residues pruned to eliminate duplicates Z: 41 21.283 2.069 0.378 0.413 0.850 0.450 CA 1.521 41 residues pruned to eliminate duplicates Z: 38 28.295 2.102 0.643 0.446 0.919 0.595 CA 1.550 38 residues pruned to eliminate duplicates Z: 40 24.469 2.036 0.572 0.480 0.872 0.590 CB 1.432 40 residues pruned to eliminate duplicates Z: 24 22.811 2.124 0.626 0.438 0.913 0.609 CA 1.608 24 residues pruned to eliminate duplicates Z: 44 25.883 2.006 0.599 0.439 0.907 0.651 CA 1.445 44 residues pruned to eliminate duplicates Z: 25 19.239 2.096 0.444 0.391 0.917 0.583 CA 1.588 25 residues pruned to eliminate duplicates Z: 41 27.801 2.055 0.581 0.455 0.925 0.600 CB 1.532 41 residues pruned to eliminate duplicates Z: 31 20.648 2.045 0.447 0.445 0.900 0.567 CB 1.498 31 residues pruned to eliminate duplicates Z: 41 26.651 2.022 0.579 0.424 0.925 0.500 CB 1.544 41 residues pruned to eliminate duplicates Z: 25 20.887 2.087 0.534 0.474 0.875 0.542 CB 1.563 25 residues pruned to eliminate duplicates Z: 19 17.107 2.136 0.485 0.405 0.944 0.667 CA 1.487 19 residues pruned to eliminate duplicates Z: 32 20.111 2.010 0.505 0.441 0.935 0.484 CB 1.356 32 residues pruned to eliminate duplicates Z: 41 28.915 2.037 0.695 0.502 0.900 0.625 CA 1.468 41 residues pruned to eliminate duplicates Z: 25 20.909 2.101 0.598 0.464 0.875 0.667 CA 1.507 25 residues pruned to eliminate duplicates Z: 10 10.532 2.022 0.816 0.548 0.667 0.444 CB 1.369 10 residues pruned to eliminate duplicates Z: 8 8.854 2.011 1.008 0.564 0.714 0.571 CB 1.091 8 residues pruned to eliminate duplicates Z: 49 25.908 2.043 0.619 0.420 0.854 0.500 CA 1.439 49 residues pruned to eliminate duplicates Z: 53 30.212 2.016 0.723 0.449 0.885 0.615 CA 1.436 53 residues pruned to eliminate duplicates Z: 40 29.412 2.042 0.588 0.516 0.949 0.590 CA 1.508 40 residues pruned to eliminate duplicates Z: 24 24.477 2.111 0.684 0.462 0.957 0.565 CB 1.561 24 residues pruned to eliminate duplicates Z: 62 28.869 1.992 0.595 0.415 0.918 0.590 CA 1.385 65 residues pruned to eliminate duplicates Z: 8 6.483 1.438 0.909 0.512 1.000 0.857 CA 0.882 8 residues pruned to eliminate duplicates Z: 26 16.777 2.005 0.571 0.404 0.880 0.760 CA 1.339 26 residues pruned to eliminate duplicates Z: 15 14.820 2.028 0.746 0.466 0.929 0.571 CA 1.246 15 residues pruned to eliminate duplicates Z: 17 14.257 1.963 0.934 0.429 0.875 0.562 CA 1.155 17 residues pruned to eliminate duplicates Z: 21 11.516 1.933 0.717 0.387 0.800 0.650 CA 1.094 21 residues pruned to eliminate duplicates Z: 16 15.774 2.010 0.896 0.507 0.867 0.667 CA 1.224 16 residues pruned to eliminate duplicates Z: 9 8.852 1.792 0.600 0.569 0.750 0.500 CA 1.361 9 residues pruned to eliminate duplicates Z: 9 8.323 1.862 0.283 0.530 0.875 0.625 CA 1.366 9 residues pruned to eliminate duplicates Z: 24 9.874 1.865 0.393 0.285 0.783 0.609 CA 1.291 24 residues pruned to eliminate duplicates Z: 9 10.250 1.802 0.706 0.637 0.875 0.625 CB 1.185 9 residues pruned to eliminate duplicates Z: 32 16.619 1.843 0.625 0.409 0.871 0.613 CA 1.258 32 residues pruned to eliminate duplicates Z: 65 26.343 1.978 0.591 0.413 0.844 0.594 CA 1.358 65 residues pruned to eliminate duplicates Z: 35 15.552 1.904 0.404 0.406 0.882 0.529 CA 1.249 35 residues pruned to eliminate duplicates Z: 26 13.234 1.889 0.442 0.396 0.800 0.560 CA 1.356 26 residues pruned to eliminate duplicates Z: 54 24.267 2.024 0.491 0.431 0.906 0.547 CA 1.311 54 residues pruned to eliminate duplicates Z: 52 27.287 2.026 0.729 0.441 0.882 0.569 CA 1.314 52 residues pruned to eliminate duplicates Z: 44 24.212 2.009 0.589 0.408 0.884 0.558 CA 1.442 44 residues pruned to eliminate duplicates Z: 26 14.638 1.928 0.535 0.374 0.920 0.560 CA 1.232 26 residues pruned to eliminate duplicates Z: 67 24.853 1.932 0.541 0.391 0.864 0.591 CA 1.335 71 residues pruned to eliminate duplicates Z: 6 2.578 1.546 0.706 0.266 0.800 0.200 CA 0.714 6 residues pruned to eliminate duplicates Z: 27 16.703 2.040 0.499 0.432 0.885 0.500 CA 1.300 27 residues pruned to eliminate duplicates Z: 46 21.731 1.994 0.421 0.415 0.889 0.444 CA 1.407 46 residues pruned to eliminate duplicates Z: 28 19.028 2.044 0.566 0.440 0.926 0.593 CA 1.314 28 residues pruned to eliminate duplicates Z: 28 18.373 2.091 0.507 0.463 0.889 0.556 CA 1.312 28 residues pruned to eliminate duplicates Z: 64 23.041 1.948 0.462 0.359 0.889 0.476 CA 1.335 64 residues pruned to eliminate duplicates Z: 32 19.131 2.034 0.616 0.420 0.903 0.452 CA 1.258 32 residues pruned to eliminate duplicates Z: 37 23.097 2.003 0.545 0.453 0.972 0.528 CA 1.343 37 residues pruned to eliminate duplicates Z: 23 14.196 2.015 0.409 0.343 0.955 0.318 CA 1.326 23 residues pruned to eliminate duplicates Z: 22 15.736 2.117 0.601 0.433 0.857 0.619 CA 1.267 22 residues pruned to eliminate duplicates Z: 68 25.947 1.906 0.533 0.408 0.896 0.567 CA 1.335 68 residues pruned to eliminate duplicates Z: 19 14.906 2.122 0.572 0.427 0.889 0.500 CA 1.279 19 residues pruned to eliminate duplicates Z: 29 14.787 2.017 0.569 0.421 0.857 0.536 CA 1.118 29 residues pruned to eliminate duplicates Z: 17 13.607 2.137 0.464 0.319 0.938 0.438 CA 1.417 17 residues pruned to eliminate duplicates Z: 28 18.429 2.085 0.610 0.465 0.852 0.630 CA 1.286 28 residues pruned to eliminate duplicates Z: 28 18.725 2.051 0.490 0.457 0.926 0.519 CA 1.331 28 residues pruned to eliminate duplicates Z: 36 21.077 2.049 0.498 0.450 0.914 0.657 CA 1.337 36 residues pruned to eliminate duplicates Z: 18 14.134 2.137 0.457 0.421 0.941 0.588 CA 1.270 18 residues pruned to eliminate duplicates Z: 37 20.365 1.936 0.607 0.420 0.861 0.694 CA 1.378 37 residues pruned to eliminate duplicates Z: 29 17.984 1.999 0.640 0.407 0.893 0.607 CA 1.279 29 residues pruned to eliminate duplicates Z: 27 22.219 2.069 0.779 0.520 0.885 0.615 CA 1.311 32 residues pruned to eliminate duplicates Z: 7 10.181 2.084 0.728 0.594 1.000 0.667 CA 1.056 7 residues pruned to eliminate duplicates Z: 15 12.403 2.041 0.786 0.392 0.786 0.500 CA 1.298 17 residues pruned to eliminate duplicates Z: 6 5.580 1.970 0.592 0.731 1.000 1.000 CA 0.646 6 residues pruned to eliminate duplicates Z: 8 6.275 2.070 0.654 0.166 0.714 0.286 CA 1.456 8 residues pruned to eliminate duplicates Z: 11 12.137 2.154 0.550 0.327 1.000 0.400 CA 1.389 11 residues pruned to eliminate duplicates Z: 13 11.323 1.991 0.815 0.288 0.833 0.500 CA 1.378 13 residues pruned to eliminate duplicates Z: 23 15.720 2.015 0.725 0.333 0.818 0.591 CA 1.416 23 residues pruned to eliminate duplicates Z: 13 10.084 2.005 0.751 0.332 0.833 0.583 CA 1.196 13 residues pruned to eliminate duplicates Z: 23 16.730 2.061 0.612 0.318 0.864 0.636 CA 1.520 23 residues pruned to eliminate duplicates Z: 30 16.554 1.988 0.645 0.337 0.862 0.690 CA 1.303 30 residues pruned to eliminate duplicates Z: 25 18.375 1.978 0.737 0.429 0.917 0.625 CB 1.283 25 residues pruned to eliminate duplicates Z: 17 11.426 1.930 0.624 0.334 0.938 0.688 CB 1.165 17 residues pruned to eliminate duplicates Z: 25 16.934 1.995 0.711 0.339 0.917 0.750 CA 1.317 25 residues pruned to eliminate duplicates Z: 27 18.319 1.984 0.651 0.394 0.885 0.692 CA 1.387 27 residues pruned to eliminate duplicates Z: 27 16.542 1.997 0.605 0.325 0.923 0.615 CA 1.330 27 residues pruned to eliminate duplicates Z: 33 17.911 1.930 0.614 0.389 0.969 0.625 CB 1.180 33 residues pruned to eliminate duplicates Z: 28 18.958 1.904 0.660 0.414 0.889 0.519 CB 1.420 28 residues pruned to eliminate duplicates Z: 82 30.878 1.961 0.606 0.396 0.926 0.617 CB 1.313 126 residues pruned to eliminate duplicates Z: 7 2.345 1.305 0.981 0.440 0.667 0.667 CA 0.590 7 residues pruned to eliminate duplicates Z: 7 3.762 1.506 0.531 0.385 0.667 0.667 CA 1.129 7 residues pruned to eliminate duplicates Z: 11 9.531 1.743 0.547 0.447 0.900 0.600 CB 1.311 11 residues pruned to eliminate duplicates Z: 15 8.410 1.843 0.394 0.426 0.786 0.429 CA 1.203 15 residues pruned to eliminate duplicates Z: 30 18.132 1.927 0.712 0.423 0.931 0.586 CB 1.188 30 residues pruned to eliminate duplicates Z: 30 18.659 1.935 0.765 0.353 0.931 0.448 CB 1.278 30 residues pruned to eliminate duplicates Z: 17 11.441 1.912 0.615 0.486 1.000 0.562 CB 0.939 17 residues pruned to eliminate duplicates Z: 43 18.660 1.946 0.682 0.348 0.857 0.548 CB 1.210 43 residues pruned to eliminate duplicates Z: 15 13.118 1.892 0.677 0.447 0.929 0.429 CA 1.257 15 residues pruned to eliminate duplicates Z: 27 16.527 1.881 0.681 0.406 0.923 0.423 CB 1.225 27 residues pruned to eliminate duplicates Z: 39 24.556 1.951 0.758 0.462 0.921 0.553 CB 1.311 39 residues pruned to eliminate duplicates Z: 46 22.830 1.908 0.710 0.424 0.911 0.622 CB 1.239 46 residues pruned to eliminate duplicates Z: 63 29.312 1.950 0.723 0.434 0.903 0.548 CB 1.313 63 residues pruned to eliminate duplicates Z: 12 10.475 1.724 0.696 0.398 0.909 0.455 CA 1.323 12 residues pruned to eliminate duplicates Z: 25 15.928 1.828 0.605 0.435 0.958 0.583 CA 1.238 25 residues pruned to eliminate duplicates Z: 26 16.989 1.917 0.707 0.427 0.920 0.400 CB 1.218 26 residues pruned to eliminate duplicates Z: 20 7.118 1.759 0.373 0.277 0.789 0.421 CB 1.102 20 residues pruned to eliminate duplicates Z: 10 9.379 1.864 0.236 0.438 1.000 0.556 CA 1.446 10 residues pruned to eliminate duplicates Z: 53 23.052 1.938 0.620 0.430 0.885 0.558 CB 1.238 53 residues pruned to eliminate duplicates Z: 18 11.105 1.773 0.681 0.365 0.824 0.353 CA 1.269 18 residues pruned to eliminate duplicates Z: 55 23.693 1.866 0.715 0.385 0.907 0.537 CB 1.256 55 residues pruned to eliminate duplicates Z: 40 21.996 1.926 0.744 0.413 0.949 0.615 CB 1.211 40 residues pruned to eliminate duplicates Z: 17 11.305 1.986 0.410 0.476 0.750 0.500 CA 1.378 16 residues pruned to eliminate duplicates Z: 7 2.938 1.542 0.066 0.468 0.833 0.500 CA 0.905 6 1.535 1.453 0.035 0.224 0.600 0.200 CA 1.050 ? Z: 6 2.852 1.190 0.659 0.445 1.000 0.800 CA 0.684 6 residues pruned to eliminate duplicates Z: 25 17.014 1.976 0.689 0.472 0.917 0.625 CA 1.169 25 residues pruned to eliminate duplicates Z: 35 17.473 1.914 0.670 0.381 0.882 0.559 CA 1.206 35 residues pruned to eliminate duplicates Z: 26 17.433 1.913 0.856 0.370 1.000 0.400 CA 1.130 25 residues pruned to eliminate duplicates Z: 6 4.287 1.868 0.294 0.429 1.000 0.200 CA 0.853 6 residues pruned to eliminate duplicates Z: 30 12.869 1.887 0.637 0.376 0.862 0.448 CA 1.024 30 residues pruned to eliminate duplicates Z: 25 17.791 2.013 0.749 0.469 0.917 0.458 CA 1.162 26 residues pruned to eliminate duplicates Z: 7 5.014 1.756 0.304 0.412 1.000 0.667 CA 0.980 7 residues pruned to eliminate duplicates Z: 19 15.179 1.962 0.800 0.524 0.833 0.611 CA 1.188 19 residues pruned to eliminate duplicates Z: 6 3.698 1.614 0.566 0.356 0.800 0.600 CA 0.956 6 residues pruned to eliminate duplicates Z: 24 15.892 1.960 0.662 0.509 0.957 0.652 CA 1.053 24 residues pruned to eliminate duplicates Z: 32 17.634 2.032 0.580 0.490 0.903 0.419 CA 1.103 32 residues pruned to eliminate duplicates Z: 23 18.641 2.042 0.783 0.488 1.000 0.636 CA 1.105 24 residues pruned to eliminate duplicates Z: 6 4.546 1.312 1.027 0.450 1.000 0.400 CA 0.804 6 residues pruned to eliminate duplicates Z: 11 11.649 1.811 0.796 0.427 1.000 0.600 CA 1.222 11 residues pruned to eliminate duplicates Z: 13 8.456 1.760 0.663 0.365 0.833 0.500 CA 1.157 13 residues pruned to eliminate duplicates Z: 11 9.185 1.903 0.543 0.357 1.000 0.800 CA 1.154 11 residues pruned to eliminate duplicates Z: 11 5.905 1.779 0.767 0.200 0.700 0.500 CA 1.212 11 residues pruned to eliminate duplicates Z: 24 13.716 1.891 0.508 0.362 0.870 0.565 CA 1.339 Z: 6 4.814 1.732 0.676 0.403 0.800 0.400 CA 1.027 8 residues pruned to eliminate duplicates Z: 8 7.550 1.792 0.521 0.431 0.857 0.429 CB 1.311 7 residues pruned to eliminate duplicates Z: 6 2.464 1.591 0.007 0.344 0.800 0.400 CA 1.019 6 residues pruned to eliminate duplicates Z: 24 11.878 1.818 0.455 0.322 0.913 0.565 CA 1.247 24 residues pruned to eliminate duplicates Z: 28 15.613 1.889 0.617 0.334 0.852 0.556 CA 1.385 29 residues pruned to eliminate duplicates 6 1.928 1.298 0.596 0.354 0.800 0.600 CA 0.610 ? Z: 7 5.765 1.884 0.592 0.476 0.667 0.500 CB 1.206 7 residues pruned to eliminate duplicates Z: 14 9.413 1.890 0.369 0.328 0.923 0.385 CB 1.319 14 residues pruned to eliminate duplicates Z: 8 10.863 1.926 0.710 0.412 1.000 0.714 CA 1.367 8 residues pruned to eliminate duplicates Z: 11 11.310 1.988 0.672 0.260 1.000 0.500 CA 1.417 11 residues pruned to eliminate duplicates Z: 16 7.988 1.768 0.588 0.313 0.867 0.333 CA 1.042 16 residues pruned to eliminate duplicates Z: 77 25.417 1.972 0.449 0.307 0.908 0.421 CA 1.393 77 residues pruned to eliminate duplicates Z: 9 8.723 2.065 0.718 0.218 0.875 0.375 CA 1.384 9 residues pruned to eliminate duplicates Z: 23 16.653 1.999 0.555 0.367 0.909 0.455 CA 1.450 23 residues pruned to eliminate duplicates Z: 77 27.860 1.992 0.554 0.344 0.868 0.500 CA 1.407 77 residues pruned to eliminate duplicates Z: 44 14.126 1.930 0.367 0.326 0.791 0.512 CA 1.250 44 residues pruned to eliminate duplicates Z: 24 15.540 1.967 0.538 0.348 0.870 0.435 CB 1.453 24 residues pruned to eliminate duplicates Z: 14 14.049 1.939 0.424 0.478 0.923 0.692 CB 1.564 14 residues pruned to eliminate duplicates Z: 59 20.530 1.929 0.511 0.282 0.845 0.448 CA 1.401 59 residues pruned to eliminate duplicates Z: 38 15.657 1.888 0.565 0.329 0.919 0.486 CA 1.144 38 residues pruned to eliminate duplicates Z: 30 12.394 1.781 0.419 0.396 0.897 0.448 CB 1.133 30 residues pruned to eliminate duplicates Z: 112 34.884 1.992 0.616 0.365 0.883 0.568 CA 1.347 112 residues pruned to eliminate duplicates Z: 6 5.851 1.381 1.348 0.424 1.000 0.600 CA 0.874 6 residues pruned to eliminate duplicates Z: 13 14.118 1.983 0.484 0.494 1.000 0.917 CA 1.393 13 residues pruned to eliminate duplicates Z: 18 9.430 1.817 0.421 0.343 0.824 0.529 CA 1.276 18 residues pruned to eliminate duplicates Z: 43 19.269 1.932 0.604 0.362 0.905 0.476 CA 1.230 43 residues pruned to eliminate duplicates Z: 55 20.262 1.985 0.455 0.296 0.889 0.481 CA 1.350 55 residues pruned to eliminate duplicates Z: 35 16.499 2.009 0.447 0.313 0.882 0.588 CA 1.356 35 residues pruned to eliminate duplicates Z: 71 25.066 1.922 0.558 0.346 0.871 0.543 CA 1.356 71 residues pruned to eliminate duplicates Z: 30 18.780 1.929 0.579 0.442 0.966 0.517 CA 1.259 30 residues pruned to eliminate duplicates Z: 15 10.486 1.914 0.760 0.357 0.786 0.357 CA 1.236 15 residues pruned to eliminate duplicates Z: 18 13.494 1.956 0.738 0.376 0.941 0.353 CA 1.168 18 residues pruned to eliminate duplicates Z: 64 27.712 2.027 0.494 0.358 0.921 0.492 CA 1.459 64 residues pruned to eliminate duplicates Z: 16 12.879 2.086 0.721 0.384 0.933 0.333 CA 1.122 16 residues pruned to eliminate duplicates Z: 16 15.002 2.058 0.906 0.405 1.000 0.400 CA 1.092 16 residues pruned to eliminate duplicates Z: 82 30.253 1.997 0.630 0.392 0.889 0.543 CB 1.303 82 residues pruned to eliminate duplicates Z: 86 32.050 2.023 0.661 0.408 0.882 0.588 CA 1.291 86 residues pruned to eliminate duplicates Z: 27 17.214 2.012 0.657 0.364 0.885 0.500 CA 1.325 27 residues pruned to eliminate duplicates Z: 81 31.328 2.016 0.610 0.363 0.925 0.562 CB 1.351 81 residues pruned to eliminate duplicates Z: 28 19.410 1.993 0.768 0.371 0.926 0.444 CA 1.315 28 residues pruned to eliminate duplicates Z: 30 11.433 1.945 0.363 0.233 0.897 0.483 CA 1.219 30 residues pruned to eliminate duplicates Z: 35 18.814 1.993 0.530 0.350 0.912 0.529 CA 1.366 35 residues pruned to eliminate duplicates Z: 68 24.116 2.009 0.577 0.347 0.821 0.537 CA 1.338 68 residues pruned to eliminate duplicates Z: 36 16.988 1.975 0.526 0.281 0.914 0.543 CA 1.334 36 residues pruned to eliminate duplicates Z: 32 15.509 1.991 0.712 0.300 0.871 0.452 CA 1.173 32 residues pruned to eliminate duplicates Z: 36 17.926 1.951 0.586 0.359 0.886 0.514 CA 1.286 36 residues pruned to eliminate duplicates Z: 42 21.074 2.032 0.599 0.293 0.927 0.561 CA 1.379 42 residues pruned to eliminate duplicates Z: 82 32.184 2.034 0.646 0.377 0.914 0.519 CA 1.333 82 residues pruned to eliminate duplicates Z: 39 19.833 2.002 0.636 0.298 0.921 0.526 CA 1.337 39 residues pruned to eliminate duplicates Z: 32 12.867 1.922 0.387 0.283 0.839 0.452 CB 1.320 32 residues pruned to eliminate duplicates Z: 60 25.648 2.026 0.601 0.368 0.898 0.508 CB 1.319 60 residues pruned to eliminate duplicates Z: 27 23.749 2.025 0.848 0.463 1.000 0.615 CA 1.293 27 residues pruned to eliminate duplicates Z: 16 12.430 1.922 0.713 0.485 0.800 0.533 CB 1.237 16 residues pruned to eliminate duplicates Z: 39 13.289 1.893 0.562 0.340 0.737 0.526 CB 1.177 39 residues pruned to eliminate duplicates Z: 45 21.433 2.072 0.619 0.395 0.818 0.591 CB 1.315 45 residues pruned to eliminate duplicates Z: 27 15.325 1.928 0.647 0.349 0.885 0.692 CA 1.260 27 residues pruned to eliminate duplicates Z: 14 5.900 1.879 0.308 0.247 0.769 0.462 CA 1.158 14 residues pruned to eliminate duplicates Z: 40 25.969 2.022 0.703 0.473 0.949 0.641 CA 1.308 40 residues pruned to eliminate duplicates Z: 28 16.164 1.942 0.607 0.403 0.889 0.630 CA 1.242 28 residues pruned to eliminate duplicates Z: 80 31.039 2.052 0.634 0.416 0.848 0.595 CA 1.341 80 residues pruned to eliminate duplicates Z: 42 19.980 1.999 0.605 0.387 0.878 0.561 CB 1.248 42 residues pruned to eliminate duplicates Z: 43 19.842 2.006 0.530 0.378 0.857 0.548 CA 1.325 43 residues pruned to eliminate duplicates Z: 25 17.027 2.046 0.666 0.400 0.833 0.583 CB 1.360 25 residues pruned to eliminate duplicates Z: 8 5.978 1.765 0.541 0.505 0.714 0.429 CB 1.156 8 residues pruned to eliminate duplicates Z: 83 35.904 2.022 0.780 0.438 0.878 0.598 CA 1.337 83 residues pruned to eliminate duplicates Z: 6 6.028 1.862 0.412 0.568 0.800 0.600 CA 1.200 6 residues pruned to eliminate duplicates Z: 25 16.544 1.968 0.610 0.521 0.875 0.667 CB 1.193 25 residues pruned to eliminate duplicates Z: 10 8.769 2.051 0.493 0.388 0.889 0.556 CB 1.209 10 residues pruned to eliminate duplicates Z: 21 10.941 2.078 0.637 0.380 0.700 0.600 CB 1.168 21 residues pruned to eliminate duplicates Z: 24 16.991 2.039 0.561 0.470 0.913 0.652 CB 1.256 24 residues pruned to eliminate duplicates Z: 13 6.823 1.885 0.469 0.290 1.000 0.667 CB 0.900 13 residues pruned to eliminate duplicates Z: 42 25.759 2.061 0.648 0.448 0.878 0.634 CB 1.423 42 residues pruned to eliminate duplicates Z: 11 8.486 1.952 0.508 0.337 0.800 0.500 CB 1.361 11 residues pruned to eliminate duplicates Z: 26 12.613 1.968 0.370 0.383 0.800 0.720 CB 1.325 26 residues pruned to eliminate duplicates Z: 40 28.234 2.085 0.789 0.478 0.897 0.667 CB 1.382 40 residues pruned to eliminate duplicates Z: 43 25.448 2.050 0.732 0.403 0.929 0.643 CA 1.320 43 residues pruned to eliminate duplicates Z: 38 20.874 2.043 0.616 0.471 0.784 0.486 CB 1.365 38 residues pruned to eliminate duplicates Z: 22 16.414 2.081 0.856 0.382 0.810 0.571 CB 1.299 22 residues pruned to eliminate duplicates Z: 32 21.069 2.080 0.711 0.453 0.839 0.613 CB 1.330 32 residues pruned to eliminate duplicates Z: 25 11.245 1.970 0.505 0.388 0.833 0.500 CB 1.047 Z: 8 3.312 1.487 0.448 0.130 0.857 0.286 CB 1.076 8 residues pruned to eliminate duplicates Z: 26 16.557 1.909 0.550 0.385 0.960 0.520 CA 1.317 17 residues pruned to eliminate duplicates Z: 6 5.527 1.807 0.391 0.371 1.000 0.800 CB 1.130 6 residues pruned to eliminate duplicates Z: 58 25.789 2.028 0.553 0.391 0.912 0.579 CB 1.336 58 residues pruned to eliminate duplicates Z: 20 15.847 1.981 0.600 0.405 0.947 0.526 CB 1.338 20 residues pruned to eliminate duplicates Z: 44 23.696 2.055 0.691 0.391 0.907 0.465 CB 1.287 44 residues pruned to eliminate duplicates Z: 32 19.622 1.959 0.680 0.431 0.968 0.677 CA 1.188 33 residues pruned to eliminate duplicates Z: 7 4.087 1.638 0.923 0.366 1.000 0.500 CB 0.611 7 residues pruned to eliminate duplicates Z: 95 35.804 1.997 0.611 0.439 0.894 0.617 CA 1.368 95 residues pruned to eliminate duplicates Z: 52 26.089 2.041 0.670 0.422 0.843 0.627 CB 1.378 52 residues pruned to eliminate duplicates Z: 12 11.283 1.916 0.759 0.514 0.818 0.636 CA 1.216 11 residues pruned to eliminate duplicates Z: 6 5.478 1.515 0.657 0.440 1.000 0.800 CA 1.038 6 residues pruned to eliminate duplicates Z: 25 15.920 1.913 0.578 0.435 0.875 0.583 CB 1.316 25 residues pruned to eliminate duplicates Z: 26 14.259 1.901 0.539 0.406 0.880 0.560 CA 1.223 26 residues pruned to eliminate duplicates Z: 21 13.585 1.977 0.496 0.405 0.950 0.550 CA 1.195 21 residues pruned to eliminate duplicates Z: 6 2.316 1.616 0.639 0.172 0.800 0.400 CA 0.728 Z: 6 8.482 1.649 1.363 0.443 1.000 0.400 CA 1.032 6 residues pruned to eliminate duplicates Z: 9 11.225 1.792 0.917 0.593 0.750 0.500 CB 1.408 9 residues pruned to eliminate duplicates Z: 14 13.038 1.981 0.739 0.509 0.769 0.692 CA 1.353 20 residues pruned to eliminate duplicates Z: 14 11.736 2.003 0.704 0.473 0.846 0.615 CA 1.158 14 residues pruned to eliminate duplicates 403 residues left after pruning, divided into chains as follows: A: 78 B: 29 C: 8 D: 21 E: 129 F: 34 G: 104 CC for partial structure against native data = 35.47 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.515, Connect. = 0.707 for dens.mod. cycle 1 = 0.300, Contrast = 0.583, Connect. = 0.727 for dens.mod. cycle 2 = 0.300, Contrast = 0.720, Connect. = 0.763 for dens.mod. cycle 3 = 0.300, Contrast = 0.732, Connect. = 0.766 for dens.mod. cycle 4 = 0.300, Contrast = 0.744, Connect. = 0.768 for dens.mod. cycle 5 = 0.300, Contrast = 0.746, Connect. = 0.770 for dens.mod. cycle 6 = 0.300, Contrast = 0.751, Connect. = 0.772 for dens.mod. cycle 7 = 0.300, Contrast = 0.751, Connect. = 0.773 for dens.mod. cycle 8 = 0.300, Contrast = 0.754, Connect. = 0.774 for dens.mod. cycle 9 = 0.300, Contrast = 0.753, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2136 peaks > 0.5 sigma used to seed fragment search Space for about 624 unique residues taking solvent into account 465 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 27 21.461 1.967 0.798 0.420 0.846 0.500 CA 1.529 B: 59 23.616 2.002 0.443 0.308 0.914 0.534 CA 1.454 27 residues pruned to eliminate duplicates C: 14 10.157 1.872 0.456 0.312 0.923 0.462 CA 1.378 14 residues pruned to eliminate duplicates D: 17 14.015 1.933 0.561 0.489 0.938 0.625 CB 1.252 E: 11 13.696 1.905 0.671 0.529 0.900 0.800 CB 1.469 F: 57 26.801 2.021 0.599 0.403 0.911 0.500 CA 1.348 25 residues pruned to eliminate duplicates G: 25 16.555 1.882 0.668 0.416 0.875 0.625 CB 1.343 H: 7 6.173 2.026 0.505 0.519 0.667 0.500 CA 1.217 7 residues pruned to eliminate duplicates I: 26 20.687 1.998 0.708 0.439 1.000 0.600 CB 1.292 J: 8 14.625 1.870 0.952 0.587 1.000 0.857 CA 1.393 K: 24 12.857 1.903 0.478 0.326 0.826 0.609 CA 1.396 24 residues pruned to eliminate duplicates L: 62 24.658 1.920 0.610 0.382 0.885 0.475 CA 1.309 92 residues pruned to eliminate duplicates M: 17 18.116 2.117 0.702 0.494 0.875 0.625 CA 1.445 N: 62 28.646 1.977 0.585 0.415 0.902 0.623 CA 1.419 25 residues pruned to eliminate duplicates O: 46 18.961 2.064 0.409 0.323 0.844 0.489 CA 1.398 46 residues pruned to eliminate duplicates P: 37 22.717 2.091 0.563 0.422 0.889 0.639 CA 1.413 38 residues pruned to eliminate duplicates Q: 19 15.083 1.863 0.678 0.369 0.944 0.444 CA 1.386 R: 9 2.745 1.698 0.087 0.392 0.625 0.625 CB 0.943 S: 42 21.566 2.015 0.608 0.384 0.878 0.537 CA 1.340 61 residues pruned to eliminate duplicates T: 7 12.874 2.093 0.543 0.759 1.000 0.500 CA 1.293 7 residues pruned to eliminate duplicates U: 50 22.315 1.964 0.512 0.398 0.918 0.612 CA 1.302 50 residues pruned to eliminate duplicates V: 61 23.347 2.013 0.469 0.398 0.833 0.600 CA 1.363 61 residues pruned to eliminate duplicates W: 15 11.643 2.047 0.620 0.371 0.857 0.643 CA 1.257 15 residues pruned to eliminate duplicates X: 7 10.669 1.953 0.510 0.647 1.000 0.833 CA 1.288 7 residues pruned to eliminate duplicates Y: 9 4.204 1.794 0.208 0.399 0.875 0.500 CB 0.872 Z: 6 6.385 1.415 0.726 0.700 1.000 1.000 CA 0.974 6 residues pruned to eliminate duplicates Z: 79 27.949 1.989 0.569 0.375 0.872 0.526 CA 1.329 Z: 60 25.521 1.987 0.530 0.387 0.915 0.559 CA 1.347 34 residues pruned to eliminate duplicates Z: 7 7.175 1.433 0.426 0.818 1.000 1.000 CB 1.087 Z: 14 9.646 1.688 0.679 0.528 0.769 0.538 CB 1.194 14 residues pruned to eliminate duplicates Z: 8 6.875 1.824 0.248 0.508 0.857 0.571 CA 1.321 8 residues pruned to eliminate duplicates Z: 6 5.471 1.670 0.753 0.474 0.800 0.800 CA 1.073 Z: 6 7.207 1.697 0.591 0.820 1.000 0.800 CA 0.904 6 residues pruned to eliminate duplicates Z: 20 10.857 1.818 0.297 0.409 0.895 0.526 CB 1.298 20 residues pruned to eliminate duplicates Z: 24 14.775 1.817 0.605 0.411 0.913 0.652 CB 1.270 Z: 9 7.165 1.599 0.763 0.498 0.750 0.750 CA 1.200 9 residues pruned to eliminate duplicates Z: 55 25.455 1.921 0.569 0.456 0.907 0.574 CB 1.325 55 residues pruned to eliminate duplicates Z: 7 6.676 1.513 0.528 0.789 1.000 0.833 N 0.915 7 residues pruned to eliminate duplicates Z: 55 22.167 2.022 0.482 0.384 0.870 0.593 CA 1.308 55 residues pruned to eliminate duplicates Z: 8 9.498 2.051 0.302 0.486 1.000 0.714 CB 1.363 8 residues pruned to eliminate duplicates Z: 80 32.798 2.037 0.642 0.439 0.899 0.620 CA 1.307 80 residues pruned to eliminate duplicates Z: 13 6.555 1.468 1.091 0.309 0.833 0.583 N 0.915 Z: 30 21.949 2.011 0.656 0.436 1.000 0.655 CA 1.308 30 residues pruned to eliminate duplicates Z: 6 8.439 1.787 0.463 0.774 1.000 0.400 N 1.133 6 residues pruned to eliminate duplicates Z: 53 25.090 1.931 0.609 0.417 0.923 0.615 CA 1.323 23 residues pruned to eliminate duplicates Z: 13 7.578 1.728 0.585 0.377 0.917 0.667 CA 0.994 13 residues pruned to eliminate duplicates Z: 48 20.729 1.895 0.438 0.442 0.894 0.660 CA 1.318 48 residues pruned to eliminate duplicates Z: 73 24.206 1.963 0.513 0.337 0.875 0.597 CA 1.311 73 residues pruned to eliminate duplicates Z: 56 22.755 1.885 0.629 0.342 0.927 0.545 CA 1.281 50 residues pruned to eliminate duplicates Z: 26 20.477 2.114 0.654 0.512 0.920 0.560 CA 1.258 26 residues pruned to eliminate duplicates Z: 23 13.786 1.855 0.585 0.338 0.909 0.682 CA 1.312 19 residues pruned to eliminate duplicates Z: 25 12.018 1.825 0.627 0.360 0.833 0.417 CA 1.153 53 residues pruned to eliminate duplicates Z: 6 2.581 1.713 -0.232 0.652 0.800 0.600 CB 0.952 Z: 9 8.383 1.970 0.685 0.672 0.875 0.750 CA 0.870 9 residues pruned to eliminate duplicates Z: 62 25.753 2.008 0.504 0.392 0.869 0.639 CA 1.409 62 residues pruned to eliminate duplicates Z: 53 23.350 2.019 0.475 0.391 0.885 0.500 CA 1.380 53 residues pruned to eliminate duplicates Z: 17 6.421 1.575 0.587 0.367 0.688 0.312 CA 1.078 17 residues pruned to eliminate duplicates Z: 68 25.796 2.006 0.502 0.391 0.896 0.507 CA 1.311 68 residues pruned to eliminate duplicates Z: 11 5.662 2.025 0.435 0.300 0.700 0.500 CA 1.100 Z: 24 11.243 1.879 0.586 0.357 0.826 0.696 CB 1.112 24 residues pruned to eliminate duplicates Z: 11 7.977 1.582 0.462 0.642 0.900 0.800 CB 1.062 Z: 17 7.855 1.733 0.483 0.350 0.812 0.375 CB 1.106 17 residues pruned to eliminate duplicates Z: 23 17.438 1.976 0.618 0.435 0.909 0.636 CA 1.368 23 residues pruned to eliminate duplicates Z: 39 18.134 1.967 0.355 0.424 0.895 0.526 CA 1.334 26 residues pruned to eliminate duplicates Z: 22 11.019 1.823 0.449 0.355 0.857 0.429 CA 1.242 22 residues pruned to eliminate duplicates Z: 58 26.864 2.025 0.599 0.397 0.912 0.614 CB 1.342 69 residues pruned to eliminate duplicates Z: 15 16.731 1.958 0.694 0.531 0.929 0.500 CA 1.408 15 residues pruned to eliminate duplicates Z: 77 27.327 1.978 0.544 0.423 0.908 0.579 CA 1.225 46 residues pruned to eliminate duplicates Z: 67 25.597 2.028 0.482 0.410 0.939 0.561 CA 1.227 67 residues pruned to eliminate duplicates Z: 53 23.371 2.027 0.462 0.405 0.923 0.596 CA 1.308 53 residues pruned to eliminate duplicates Z: 6 4.711 1.538 0.308 0.702 0.800 0.600 CB 1.088 Z: 39 21.818 1.983 0.612 0.384 0.947 0.632 CA 1.322 39 residues pruned to eliminate duplicates Z: 73 27.250 2.019 0.615 0.344 0.861 0.597 CA 1.355 73 residues pruned to eliminate duplicates Z: 13 12.739 1.910 0.597 0.531 0.917 0.750 CA 1.276 13 residues pruned to eliminate duplicates Z: 12 14.915 2.135 0.281 0.568 1.000 0.727 CA 1.539 12 residues pruned to eliminate duplicates Z: 7 4.845 1.766 0.476 0.552 0.667 0.667 CB 1.081 Z: 49 22.082 1.985 0.575 0.305 0.896 0.500 CB 1.414 49 residues pruned to eliminate duplicates Z: 10 5.648 1.627 0.109 0.373 0.889 0.556 CB 1.345 10 residues pruned to eliminate duplicates Z: 19 10.661 1.798 0.450 0.385 0.833 0.389 CA 1.307 19 residues pruned to eliminate duplicates Z: 30 14.256 1.898 0.349 0.464 0.966 0.655 CA 1.111 10 residues pruned to eliminate duplicates Z: 25 14.589 1.908 0.786 0.392 0.958 0.458 CA 1.022 23 residues pruned to eliminate duplicates Z: 16 5.549 1.806 0.082 0.339 0.867 0.667 CA 1.008 16 residues pruned to eliminate duplicates Z: 11 8.481 1.816 0.444 0.388 0.900 0.400 CA 1.280 11 residues pruned to eliminate duplicates Z: 7 5.576 1.876 0.391 0.406 0.833 0.333 CA 1.155 7 residues pruned to eliminate duplicates Z: 59 25.824 2.029 0.510 0.429 0.897 0.672 CA 1.329 59 residues pruned to eliminate duplicates Z: 15 12.634 1.881 0.784 0.463 0.714 0.571 CA 1.463 10 residues pruned to eliminate duplicates Z: 9 7.993 1.759 0.641 0.592 0.875 0.625 CA 1.025 9 residues pruned to eliminate duplicates Z: 58 21.649 1.985 0.512 0.352 0.860 0.509 CA 1.305 58 residues pruned to eliminate duplicates Z: 47 19.597 1.893 0.665 0.446 0.870 0.543 CA 1.115 47 residues pruned to eliminate duplicates Z: 44 22.705 2.037 0.565 0.353 0.907 0.581 CA 1.403 44 residues pruned to eliminate duplicates Z: 7 4.598 1.429 0.350 0.423 1.000 0.667 CA 1.055 Z: 23 15.277 1.911 0.779 0.431 0.864 0.455 CA 1.191 23 residues pruned to eliminate duplicates Z: 95 31.433 2.056 0.492 0.375 0.904 0.500 CA 1.336 95 residues pruned to eliminate duplicates Z: 26 17.753 1.895 0.628 0.431 0.960 0.560 CA 1.288 26 residues pruned to eliminate duplicates Z: 10 6.079 1.779 0.834 0.422 0.889 0.444 CB 0.758 15 residues pruned to eliminate duplicates Z: 16 8.870 1.906 0.247 0.366 0.867 0.533 CB 1.284 16 residues pruned to eliminate duplicates Z: 6 2.449 1.352 0.182 0.505 0.800 0.600 CB 0.853 6 residues pruned to eliminate duplicates Z: 6 4.163 1.741 0.210 0.296 1.000 0.600 CB 1.110 Z: 33 21.097 2.040 0.543 0.458 0.938 0.656 CA 1.320 Z: 25 17.932 1.948 0.751 0.476 0.958 0.667 CA 1.148 26 residues pruned to eliminate duplicates Z: 10 3.093 1.468 0.294 0.385 0.778 0.556 CB 0.788 Z: 19 16.264 1.990 0.762 0.413 0.889 0.556 CA 1.348 19 residues pruned to eliminate duplicates Z: 11 7.902 1.920 0.508 0.394 0.900 0.400 CA 1.073 11 residues pruned to eliminate duplicates Z: 8 5.557 1.832 0.054 0.517 0.857 0.714 CB 1.247 8 residues pruned to eliminate duplicates Z: 43 22.418 1.963 0.492 0.437 0.929 0.571 CA 1.357 76 residues pruned to eliminate duplicates Z: 21 12.697 1.887 0.434 0.315 0.900 0.550 CA 1.431 21 residues pruned to eliminate duplicates Z: 34 17.769 1.919 0.533 0.456 0.879 0.576 CA 1.253 34 residues pruned to eliminate duplicates Z: 25 12.089 1.897 0.680 0.430 0.958 0.500 CA 0.869 25 residues pruned to eliminate duplicates Z: 33 16.092 2.037 0.487 0.332 0.875 0.531 CA 1.289 33 residues pruned to eliminate duplicates Z: 7 2.684 1.494 0.664 0.374 0.667 0.500 N 0.756 7 residues pruned to eliminate duplicates Z: 34 16.377 2.040 0.566 0.331 0.909 0.455 CA 1.181 34 residues pruned to eliminate duplicates Z: 13 7.039 1.705 0.712 0.321 0.667 0.333 CA 1.273 12 residues pruned to eliminate duplicates Z: 7 4.838 1.679 0.383 0.477 0.667 0.500 CB 1.306 7 residues pruned to eliminate duplicates Z: 7 3.970 1.411 0.473 0.490 0.667 0.500 CB 1.183 7 residues pruned to eliminate duplicates 7 1.993 1.691 -0.183 0.220 0.833 0.333 CA 0.982 ? Z: 7 6.036 1.641 0.443 0.636 0.833 0.833 N 1.100 Z: 24 12.708 1.915 0.754 0.423 0.913 0.522 CA 0.936 24 residues pruned to eliminate duplicates Z: 20 13.091 2.079 0.500 0.394 0.789 0.579 CB 1.364 20 residues pruned to eliminate duplicates Z: 33 19.582 1.947 0.527 0.413 0.969 0.656 CA 1.317 33 residues pruned to eliminate duplicates Z: 57 24.931 2.062 0.648 0.385 0.821 0.571 CA 1.349 57 residues pruned to eliminate duplicates Z: 32 13.529 1.920 0.456 0.412 0.903 0.484 CA 1.055 32 residues pruned to eliminate duplicates Z: 28 14.914 2.010 0.721 0.397 0.815 0.333 CA 1.135 28 residues pruned to eliminate duplicates Z: 17 14.012 1.898 0.491 0.443 1.000 0.688 CA 1.314 16 residues pruned to eliminate duplicates Z: 25 15.805 1.965 0.569 0.406 0.833 0.667 CA 1.385 Z: 33 16.764 1.989 0.660 0.445 0.781 0.438 CA 1.216 32 residues pruned to eliminate duplicates Z: 6 3.504 1.462 0.792 0.535 0.600 0.600 CB 0.963 Z: 7 6.848 1.662 0.422 0.548 0.833 0.500 CA 1.354 Z: 20 14.229 1.966 0.601 0.348 1.000 0.579 CA 1.223 20 residues pruned to eliminate duplicates Z: 18 9.876 1.939 0.190 0.387 0.941 0.647 CA 1.244 18 residues pruned to eliminate duplicates Z: 47 18.737 1.904 0.509 0.371 0.848 0.587 CA 1.301 47 residues pruned to eliminate duplicates Z: 6 5.722 1.868 -0.041 0.552 1.000 0.800 CB 1.358 Z: 50 22.431 1.920 0.454 0.410 0.939 0.653 CB 1.345 50 residues pruned to eliminate duplicates Z: 6 4.654 1.840 0.028 0.827 1.000 0.800 CB 0.829 Z: 70 22.005 1.985 0.489 0.324 0.826 0.536 CA 1.316 70 residues pruned to eliminate duplicates Z: 35 15.077 1.944 0.467 0.369 0.824 0.529 CA 1.266 35 residues pruned to eliminate duplicates Z: 53 23.405 1.957 0.532 0.404 0.904 0.596 CA 1.324 53 residues pruned to eliminate duplicates Z: 37 17.682 1.833 0.695 0.374 0.861 0.556 CA 1.260 37 residues pruned to eliminate duplicates Z: 10 5.319 1.786 0.165 0.377 0.778 0.556 CB 1.249 Z: 7 9.261 1.656 0.660 0.716 0.833 0.833 CB 1.357 7 residues pruned to eliminate duplicates Z: 30 19.107 2.014 0.619 0.487 0.828 0.517 CA 1.332 30 residues pruned to eliminate duplicates Z: 11 5.755 1.666 0.091 0.358 0.800 0.300 O 1.458 14 residues pruned to eliminate duplicates Z: 20 14.496 2.012 0.574 0.385 0.947 0.474 CA 1.252 20 residues pruned to eliminate duplicates Z: 26 15.798 1.914 0.655 0.400 0.960 0.640 CA 1.154 26 residues pruned to eliminate duplicates Z: 7 12.344 1.882 0.511 0.818 1.000 0.500 CA 1.345 7 residues pruned to eliminate duplicates Z: 30 14.649 1.854 0.368 0.361 0.862 0.414 CA 1.446 30 residues pruned to eliminate duplicates Z: 41 24.901 2.003 0.641 0.401 0.900 0.600 CB 1.476 41 residues pruned to eliminate duplicates Z: 6 2.208 1.655 0.003 0.418 1.000 0.600 CB 0.648 Z: 13 9.967 1.609 0.728 0.389 1.000 0.417 CA 1.163 Z: 52 19.870 1.970 0.492 0.394 0.902 0.588 CA 1.173 52 residues pruned to eliminate duplicates Z: 11 14.792 2.057 0.933 0.506 0.900 0.500 CA 1.300 11 residues pruned to eliminate duplicates Z: 36 19.896 1.974 0.667 0.386 0.914 0.514 CA 1.262 28 residues pruned to eliminate duplicates Z: 68 24.721 1.994 0.550 0.332 0.866 0.478 CA 1.357 68 residues pruned to eliminate duplicates Z: 14 11.586 2.003 0.433 0.454 0.923 0.615 CB 1.272 14 residues pruned to eliminate duplicates Z: 10 11.888 1.864 0.754 0.561 0.889 0.778 CA 1.286 10 residues pruned to eliminate duplicates Z: 8 6.733 1.873 0.268 0.455 0.857 0.286 CA 1.309 8 residues pruned to eliminate duplicates Z: 19 9.818 1.788 0.499 0.429 0.889 0.500 CB 1.045 19 residues pruned to eliminate duplicates Z: 8 3.041 1.717 0.208 0.283 0.714 0.429 CB 0.990 8 residues pruned to eliminate duplicates Z: 69 26.426 1.998 0.541 0.370 0.912 0.544 CA 1.313 69 residues pruned to eliminate duplicates Z: 27 19.859 1.942 0.641 0.437 0.923 0.538 CA 1.412 25 residues pruned to eliminate duplicates Z: 48 30.124 2.044 0.764 0.439 0.936 0.660 CB 1.386 75 residues pruned to eliminate duplicates Z: 71 25.875 1.992 0.485 0.424 0.929 0.543 CA 1.219 71 residues pruned to eliminate duplicates Z: 22 13.584 1.868 0.594 0.368 0.905 0.524 CB 1.268 13 residues pruned to eliminate duplicates Z: 13 15.855 1.937 0.830 0.552 1.000 0.750 CA 1.227 Z: 37 23.011 2.079 0.437 0.455 0.944 0.444 CA 1.424 37 residues pruned to eliminate duplicates Z: 54 25.138 1.983 0.578 0.406 0.925 0.642 CA 1.317 54 residues pruned to eliminate duplicates Z: 43 18.288 1.896 0.409 0.406 0.905 0.690 CA 1.289 43 residues pruned to eliminate duplicates Z: 13 9.694 1.983 0.671 0.499 0.833 0.500 CA 1.014 13 residues pruned to eliminate duplicates Z: 22 10.184 1.651 0.544 0.463 0.857 0.571 CA 1.056 22 residues pruned to eliminate duplicates Z: 25 11.666 1.912 0.449 0.343 0.833 0.417 CA 1.224 25 residues pruned to eliminate duplicates Z: 18 13.274 1.874 0.347 0.459 0.941 0.588 CA 1.414 18 residues pruned to eliminate duplicates Z: 10 8.940 1.924 0.588 0.406 0.889 0.667 CA 1.211 10 residues pruned to eliminate duplicates Z: 55 26.479 1.996 0.654 0.358 0.889 0.463 CA 1.430 55 residues pruned to eliminate duplicates Z: 11 13.333 1.909 0.647 0.483 1.000 0.700 CA 1.364 11 residues pruned to eliminate duplicates Z: 24 18.497 1.962 0.642 0.503 0.913 0.739 CA 1.307 24 residues pruned to eliminate duplicates Z: 92 28.508 1.931 0.567 0.381 0.901 0.582 CA 1.244 91 residues pruned to eliminate duplicates Z: 14 10.561 1.992 0.423 0.429 0.846 0.692 CB 1.314 14 residues pruned to eliminate duplicates Z: 9 12.128 1.865 1.042 0.565 0.875 0.625 N 1.208 9 residues pruned to eliminate duplicates Z: 18 12.189 1.804 0.578 0.361 0.941 0.412 CA 1.282 18 residues pruned to eliminate duplicates Z: 25 11.362 1.890 0.463 0.465 0.917 0.625 CA 0.948 25 residues pruned to eliminate duplicates Z: 35 17.031 1.992 0.311 0.360 0.912 0.529 CA 1.427 35 residues pruned to eliminate duplicates Z: 12 5.426 1.401 0.412 0.520 0.909 0.636 CA 0.893 Z: 9 8.901 1.781 0.496 0.586 0.875 0.875 CA 1.243 9 residues pruned to eliminate duplicates Z: 14 11.240 1.874 0.697 0.492 0.846 0.769 CA 1.168 14 residues pruned to eliminate duplicates Z: 6 2.353 1.640 -0.179 0.642 0.800 0.600 CB 0.855 Z: 38 21.391 1.986 0.583 0.462 0.919 0.568 CA 1.266 39 residues pruned to eliminate duplicates Z: 19 10.957 1.860 0.382 0.329 0.944 0.611 CB 1.284 19 residues pruned to eliminate duplicates Z: 19 12.180 1.934 0.548 0.498 0.833 0.556 CA 1.153 19 residues pruned to eliminate duplicates Z: 7 5.078 1.843 0.181 0.474 0.833 0.667 CB 1.174 7 residues pruned to eliminate duplicates Z: 6 2.616 1.476 0.767 0.323 0.600 0.400 CB 0.908 Z: 33 17.300 1.873 0.683 0.513 0.844 0.688 CA 1.135 36 residues pruned to eliminate duplicates Z: 46 19.600 1.914 0.535 0.403 0.889 0.556 CB 1.240 46 residues pruned to eliminate duplicates Z: 10 5.398 1.543 0.350 0.424 0.889 0.556 CA 1.051 Z: 28 15.079 2.012 0.423 0.419 0.889 0.481 CA 1.241 28 residues pruned to eliminate duplicates Z: 9 7.794 1.576 0.949 0.592 0.750 0.500 CB 1.096 6 residues pruned to eliminate duplicates Z: 7 2.409 1.400 0.627 0.239 1.000 0.500 CB 0.585 Z: 13 12.855 2.057 0.415 0.484 0.917 0.667 CA 1.414 13 residues pruned to eliminate duplicates Z: 61 26.579 2.001 0.700 0.392 0.850 0.517 CA 1.331 61 residues pruned to eliminate duplicates Z: 33 16.763 1.929 0.414 0.369 0.938 0.594 CA 1.333 33 residues pruned to eliminate duplicates Z: 36 15.692 1.922 0.312 0.397 0.886 0.600 CA 1.324 36 residues pruned to eliminate duplicates Z: 24 16.375 1.913 0.557 0.442 0.957 0.522 CA 1.272 24 residues pruned to eliminate duplicates Z: 32 20.233 1.974 0.630 0.385 0.968 0.645 CA 1.318 33 residues pruned to eliminate duplicates Z: 35 18.710 1.953 0.480 0.391 0.912 0.647 CA 1.366 35 residues pruned to eliminate duplicates Z: 6 4.274 1.622 0.671 0.433 0.800 0.600 CB 0.945 Z: 35 16.655 1.994 0.464 0.417 0.853 0.441 CA 1.251 13 residues pruned to eliminate duplicates Z: 6 3.020 1.570 -0.130 0.413 1.000 0.800 CA 1.082 Z: 10 4.487 1.543 0.420 0.223 0.778 0.444 CA 1.212 10 residues pruned to eliminate duplicates Z: 35 16.161 1.824 0.440 0.425 0.941 0.588 CB 1.212 35 residues pruned to eliminate duplicates Z: 80 25.794 1.959 0.506 0.401 0.886 0.506 CA 1.233 80 residues pruned to eliminate duplicates Z: 9 2.906 1.602 0.238 0.376 0.500 0.375 CB 1.183 6 residues pruned to eliminate duplicates Z: 39 22.049 1.959 0.488 0.453 1.000 0.711 CB 1.288 39 residues pruned to eliminate duplicates Z: 23 10.388 1.708 0.291 0.455 0.818 0.500 CB 1.285 23 residues pruned to eliminate duplicates Z: 39 19.721 1.919 0.649 0.396 0.921 0.579 CA 1.225 42 residues pruned to eliminate duplicates Z: 33 20.442 2.003 0.408 0.457 0.906 0.625 CA 1.477 33 residues pruned to eliminate duplicates Z: 8 6.558 1.628 0.320 0.505 1.000 0.714 CB 1.149 8 residues pruned to eliminate duplicates Z: 6 8.041 1.562 0.658 0.720 1.000 0.800 CA 1.138 Z: 30 15.855 1.867 0.574 0.395 0.897 0.517 CA 1.248 30 residues pruned to eliminate duplicates Z: 32 12.784 1.886 0.405 0.341 0.871 0.516 CA 1.183 31 residues pruned to eliminate duplicates Z: 48 23.467 2.029 0.524 0.378 0.915 0.574 CA 1.378 48 residues pruned to eliminate duplicates Z: 22 14.514 1.936 0.454 0.491 0.952 0.571 CB 1.192 22 residues pruned to eliminate duplicates Z: 10 14.016 1.927 0.505 0.575 1.000 0.556 CB 1.499 10 residues pruned to eliminate duplicates Z: 8 4.113 1.574 0.197 0.468 0.857 0.429 CB 0.994 8 residues pruned to eliminate duplicates Z: 27 18.967 1.999 0.471 0.530 1.000 0.615 CA 1.228 27 residues pruned to eliminate duplicates Z: 98 30.762 1.951 0.561 0.419 0.876 0.557 CA 1.273 98 residues pruned to eliminate duplicates Z: 61 25.263 1.968 0.551 0.414 0.883 0.583 CA 1.324 61 residues pruned to eliminate duplicates Z: 40 22.595 2.049 0.656 0.429 0.872 0.590 CA 1.317 40 residues pruned to eliminate duplicates Z: 16 15.765 1.952 0.720 0.518 0.867 0.667 CA 1.374 16 residues pruned to eliminate duplicates Z: 59 27.407 2.011 0.609 0.427 0.897 0.603 CA 1.338 91 residues pruned to eliminate duplicates Z: 50 23.444 1.938 0.535 0.395 0.959 0.592 CA 1.312 50 residues pruned to eliminate duplicates Z: 52 25.656 1.990 0.633 0.413 0.902 0.569 CB 1.342 52 residues pruned to eliminate duplicates Z: 7 4.398 1.599 0.291 0.242 1.000 0.500 CB 1.172 Z: 23 12.202 1.861 0.561 0.368 0.864 0.545 CA 1.195 Z: 7 3.507 1.876 -0.199 0.696 1.000 0.667 CB 0.797 6 residues pruned to eliminate duplicates Z: 17 15.230 1.958 0.542 0.598 0.875 0.688 CA 1.313 17 residues pruned to eliminate duplicates Z: 22 11.915 1.856 0.557 0.374 0.857 0.476 CB 1.201 22 residues pruned to eliminate duplicates Z: 16 13.031 1.818 0.648 0.545 0.867 0.600 CA 1.239 16 residues pruned to eliminate duplicates Z: 27 9.702 1.903 0.334 0.210 0.808 0.462 CA 1.307 27 residues pruned to eliminate duplicates Z: 9 4.719 1.831 0.189 0.423 0.875 0.750 CB 0.949 9 residues pruned to eliminate duplicates Z: 14 7.128 1.758 0.400 0.402 0.846 0.615 CA 1.052 14 residues pruned to eliminate duplicates Z: 38 18.392 1.944 0.625 0.421 0.892 0.514 CA 1.165 38 residues pruned to eliminate duplicates Z: 24 14.783 1.914 0.480 0.399 0.913 0.609 CB 1.326 28 residues pruned to eliminate duplicates 6 1.995 1.520 -0.005 0.556 0.600 0.600 CB 0.931 ? Z: 8 4.381 1.661 0.120 0.558 1.000 0.429 CB 0.841 10 residues pruned to eliminate duplicates Z: 29 16.098 1.959 0.513 0.424 0.821 0.500 CA 1.352 29 residues pruned to eliminate duplicates Z: 11 2.277 1.417 0.062 0.343 0.700 0.500 CB 0.810 Z: 32 19.581 1.968 0.581 0.400 0.935 0.677 CA 1.342 32 residues pruned to eliminate duplicates Z: 35 22.604 2.036 0.753 0.449 0.912 0.647 CA 1.255 23 residues pruned to eliminate duplicates Z: 23 8.927 1.775 0.264 0.323 0.818 0.318 CB 1.261 23 residues pruned to eliminate duplicates Z: 6 2.222 1.297 -0.012 0.482 0.800 0.600 CA 0.988 Z: 38 17.180 1.976 0.501 0.340 0.865 0.541 CA 1.310 38 residues pruned to eliminate duplicates Z: 6 2.168 1.456 -0.021 0.521 1.000 0.800 CB 0.666 Z: 8 2.030 1.480 -0.087 0.451 0.714 0.571 CB 0.836 Z: 22 16.286 1.878 0.639 0.442 1.000 0.619 CA 1.226 22 residues pruned to eliminate duplicates Z: 26 14.655 2.004 0.500 0.315 0.920 0.560 CA 1.300 25 residues pruned to eliminate duplicates Z: 33 15.490 1.913 0.398 0.384 0.844 0.500 CA 1.373 33 residues pruned to eliminate duplicates Z: 20 14.862 1.784 0.842 0.491 0.789 0.579 CB 1.326 20 residues pruned to eliminate duplicates Z: 35 18.127 2.036 0.494 0.352 0.912 0.588 CA 1.316 35 residues pruned to eliminate duplicates Z: 6 4.080 1.577 0.203 0.637 1.000 0.600 CB 0.846 Z: 13 7.404 1.938 0.234 0.389 0.917 0.583 CA 1.097 13 residues pruned to eliminate duplicates Z: 8 4.243 1.787 0.259 0.435 0.857 0.714 CB 0.889 8 residues pruned to eliminate duplicates Z: 8 5.968 1.568 0.437 0.511 1.000 0.714 CA 0.990 Z: 6 3.381 1.683 0.450 0.355 0.600 0.600 CA 1.207 Z: 9 10.254 1.946 0.695 0.547 1.000 0.625 CB 1.050 9 residues pruned to eliminate duplicates Z: 7 4.645 1.589 0.180 0.553 1.000 0.667 CB 0.961 Z: 10 3.475 1.523 0.554 0.304 0.667 0.222 CA 0.913 Z: 30 16.213 1.951 0.545 0.354 0.862 0.517 CB 1.357 30 residues pruned to eliminate duplicates Z: 6 5.071 1.725 -0.058 0.736 1.000 0.600 CB 1.129 6 residues pruned to eliminate duplicates Z: 16 14.165 1.942 0.427 0.457 0.933 0.533 CB 1.478 16 residues pruned to eliminate duplicates Z: 14 13.690 2.100 0.634 0.412 0.923 0.615 CA 1.315 14 residues pruned to eliminate duplicates Z: 6 3.812 1.383 0.525 0.505 1.000 0.400 CA 0.804 Z: 11 8.209 1.807 0.529 0.507 0.900 0.600 CA 1.037 10 residues pruned to eliminate duplicates Z: 17 5.389 1.461 0.437 0.258 0.750 0.312 CA 1.129 Z: 32 16.791 1.946 0.497 0.343 0.935 0.548 CA 1.313 32 residues pruned to eliminate duplicates Z: 35 13.235 1.822 0.521 0.433 0.853 0.441 CB 1.029 35 residues pruned to eliminate duplicates Z: 16 10.432 1.912 0.595 0.380 0.933 0.600 CA 1.076 16 residues pruned to eliminate duplicates Z: 18 15.459 1.968 0.623 0.523 0.824 0.647 CA 1.394 18 residues pruned to eliminate duplicates Z: 6 2.665 1.668 -0.051 0.419 0.800 0.400 CB 1.024 Z: 16 15.080 1.886 0.743 0.547 0.933 0.600 CA 1.212 16 residues pruned to eliminate duplicates 7 1.982 1.425 0.343 0.235 0.667 0.333 CB 0.863 ? Z: 33 15.350 1.877 0.422 0.369 0.969 0.594 CA 1.207 33 residues pruned to eliminate duplicates Z: 36 18.537 2.045 0.499 0.441 0.857 0.514 CA 1.268 36 residues pruned to eliminate duplicates Z: 6 6.267 1.491 0.236 0.710 1.000 0.800 O 1.257 Z: 12 8.245 1.860 0.528 0.383 1.000 0.636 CA 0.991 12 residues pruned to eliminate duplicates Z: 25 14.259 1.876 0.420 0.408 0.917 0.792 CB 1.312 25 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.517 1.836 0.262 0.314 1.000 0.800 CB 0.834 6 1.626 1.603 0.300 0.457 1.000 1.000 CB 0.365 ? Z: 8 3.119 1.687 0.337 0.351 0.857 0.429 CB 0.717 Z: 6 3.232 1.641 0.359 0.370 0.800 0.400 CA 0.931 23 residues pruned to eliminate duplicates Z: 13 6.207 1.640 0.422 0.358 0.750 0.333 CA 1.194 13 residues pruned to eliminate duplicates Z: 63 21.459 1.982 0.475 0.356 0.935 0.500 CA 1.163 63 residues pruned to eliminate duplicates Z: 10 5.817 1.938 -0.026 0.299 0.889 0.333 CA 1.447 10 residues pruned to eliminate duplicates Z: 21 12.667 1.898 0.390 0.423 0.850 0.400 CA 1.369 21 residues pruned to eliminate duplicates Z: 9 6.375 1.859 0.116 0.361 0.875 0.375 CB 1.442 9 residues pruned to eliminate duplicates Z: 17 8.536 1.852 0.307 0.238 0.812 0.438 CA 1.472 17 residues pruned to eliminate duplicates Z: 17 9.487 1.904 0.223 0.249 0.938 0.438 CB 1.451 17 residues pruned to eliminate duplicates Z: 53 20.509 2.018 0.425 0.366 0.885 0.538 CA 1.291 53 residues pruned to eliminate duplicates Z: 34 18.355 1.987 0.434 0.404 0.909 0.667 CA 1.364 34 residues pruned to eliminate duplicates Z: 40 20.316 2.004 0.503 0.418 0.923 0.564 CA 1.275 40 residues pruned to eliminate duplicates Z: 61 24.239 2.023 0.584 0.351 0.917 0.517 CA 1.252 61 residues pruned to eliminate duplicates Z: 79 25.113 1.950 0.460 0.399 0.859 0.551 CA 1.293 79 residues pruned to eliminate duplicates Z: 62 26.452 2.025 0.544 0.396 0.934 0.574 CA 1.293 62 residues pruned to eliminate duplicates Z: 31 17.209 1.986 0.376 0.398 0.900 0.567 CA 1.422 31 residues pruned to eliminate duplicates Z: 67 24.826 1.985 0.536 0.397 0.894 0.576 CA 1.250 67 residues pruned to eliminate duplicates Z: 26 14.775 1.966 0.476 0.384 0.800 0.600 CA 1.439 26 residues pruned to eliminate duplicates Z: 80 30.815 1.998 0.606 0.444 0.886 0.608 CA 1.291 99 residues pruned to eliminate duplicates Z: 6 2.890 1.587 0.399 0.314 0.800 0.400 CA 0.894 6 residues pruned to eliminate duplicates Z: 63 24.642 1.992 0.509 0.414 0.903 0.581 CA 1.261 63 residues pruned to eliminate duplicates Z: 79 22.507 1.976 0.464 0.339 0.821 0.449 CA 1.279 44 residues pruned to eliminate duplicates Z: 6 3.147 1.468 0.083 0.307 1.000 0.600 CA 1.097 6 residues pruned to eliminate duplicates Z: 62 26.497 2.008 0.607 0.391 0.902 0.590 CA 1.309 62 residues pruned to eliminate duplicates Z: 53 26.719 2.060 0.511 0.404 0.942 0.538 CA 1.398 53 residues pruned to eliminate duplicates Z: 64 27.859 2.017 0.547 0.414 0.937 0.587 CA 1.315 64 residues pruned to eliminate duplicates Z: 30 15.070 2.052 0.477 0.388 0.897 0.517 CA 1.160 30 residues pruned to eliminate duplicates Z: 39 19.928 2.023 0.606 0.408 0.947 0.579 CA 1.156 39 residues pruned to eliminate duplicates Z: 42 19.560 2.042 0.499 0.390 0.878 0.659 CA 1.277 42 residues pruned to eliminate duplicates Z: 62 24.339 2.005 0.564 0.366 0.885 0.574 CA 1.296 62 residues pruned to eliminate duplicates Z: 43 20.892 2.049 0.423 0.385 0.905 0.619 CA 1.382 43 residues pruned to eliminate duplicates Z: 79 27.667 1.987 0.564 0.391 0.910 0.487 CA 1.243 69 residues pruned to eliminate duplicates Z: 7 4.795 1.566 0.270 0.513 1.000 0.667 CA 0.971 7 residues pruned to eliminate duplicates Z: 74 26.930 1.973 0.544 0.401 0.890 0.534 CA 1.290 74 residues pruned to eliminate duplicates Z: 38 14.196 1.920 0.566 0.345 0.892 0.486 CA 1.030 38 residues pruned to eliminate duplicates Z: 31 16.132 2.010 0.489 0.321 0.900 0.500 CA 1.332 31 residues pruned to eliminate duplicates Z: 12 11.206 1.953 0.481 0.434 1.000 0.636 CA 1.251 12 residues pruned to eliminate duplicates Z: 10 4.891 1.622 -0.001 0.496 1.000 0.556 CA 1.010 10 residues pruned to eliminate duplicates Z: 10 4.019 1.683 0.267 0.343 0.667 0.444 CB 1.118 10 residues pruned to eliminate duplicates Z: 30 16.567 2.006 0.562 0.417 0.897 0.483 CA 1.194 30 residues pruned to eliminate duplicates Z: 14 7.861 1.834 0.359 0.473 0.769 0.308 CA 1.168 14 residues pruned to eliminate duplicates Z: 14 10.411 1.932 0.491 0.556 0.846 0.615 CA 1.121 14 residues pruned to eliminate duplicates Z: 18 11.938 1.955 0.396 0.531 0.941 0.647 CA 1.093 18 residues pruned to eliminate duplicates Z: 26 12.379 1.943 0.441 0.431 0.880 0.560 CA 1.080 26 residues pruned to eliminate duplicates Z: 38 18.686 1.951 0.628 0.416 0.919 0.486 CA 1.149 39 residues pruned to eliminate duplicates Z: 6 2.875 1.719 1.029 0.291 0.600 0.400 CA 0.776 6 residues pruned to eliminate duplicates Z: 18 12.211 1.905 0.738 0.432 0.765 0.529 CA 1.255 18 residues pruned to eliminate duplicates Z: 11 12.228 1.952 0.621 0.513 0.900 0.700 CA 1.340 11 residues pruned to eliminate duplicates Z: 12 6.582 1.999 0.387 0.464 0.727 0.364 CA 1.021 12 residues pruned to eliminate duplicates Z: 38 20.316 2.009 0.636 0.472 0.892 0.622 CA 1.171 38 residues pruned to eliminate duplicates Z: 26 13.653 1.925 0.526 0.380 0.880 0.560 CA 1.200 15 residues pruned to eliminate duplicates Z: 6 5.307 1.674 1.055 0.290 0.800 0.200 CA 1.092 6 residues pruned to eliminate duplicates Z: 25 12.853 1.906 0.690 0.459 0.917 0.583 CA 0.927 25 residues pruned to eliminate duplicates Z: 35 18.971 1.906 0.629 0.417 0.971 0.588 CA 1.177 32 residues pruned to eliminate duplicates Z: 6 4.521 1.634 0.701 0.639 0.800 0.800 CA 0.798 6 residues pruned to eliminate duplicates Z: 25 12.918 1.927 0.711 0.429 0.917 0.667 CA 0.939 25 residues pruned to eliminate duplicates Z: 23 11.691 1.960 0.535 0.396 0.909 0.455 CA 1.017 23 residues pruned to eliminate duplicates Z: 38 20.678 1.955 0.709 0.484 0.919 0.676 CA 1.125 38 residues pruned to eliminate duplicates Z: 31 14.792 1.985 0.435 0.446 0.967 0.567 CA 1.037 31 residues pruned to eliminate duplicates Z: 53 17.838 1.869 0.511 0.309 0.865 0.481 CB 1.251 53 residues pruned to eliminate duplicates Z: 24 13.439 1.808 0.513 0.369 0.957 0.565 CA 1.233 22 residues pruned to eliminate duplicates Z: 6 6.117 1.748 0.587 0.451 1.000 0.800 N 1.036 6 residues pruned to eliminate duplicates Z: 23 15.347 1.903 0.598 0.350 0.955 0.545 CB 1.326 26 residues pruned to eliminate duplicates Z: 6 6.619 2.005 0.274 0.577 1.000 0.600 CA 1.075 6 residues pruned to eliminate duplicates Z: 12 10.013 1.976 0.696 0.352 1.000 0.727 CA 1.057 19 residues pruned to eliminate duplicates Z: 6 8.965 1.855 0.861 0.654 1.000 0.800 CA 1.007 6 residues pruned to eliminate duplicates Z: 25 14.221 2.012 0.453 0.350 0.833 0.583 CA 1.403 25 residues pruned to eliminate duplicates Z: 25 13.938 1.999 0.318 0.346 0.917 0.500 CB 1.392 25 residues pruned to eliminate duplicates Z: 56 20.404 2.028 0.420 0.279 0.891 0.491 CA 1.377 56 residues pruned to eliminate duplicates Z: 79 27.650 2.034 0.511 0.300 0.897 0.513 CA 1.419 115 residues pruned to eliminate duplicates Z: 29 13.355 1.899 0.393 0.297 0.821 0.464 CB 1.457 29 residues pruned to eliminate duplicates Z: 75 30.008 2.054 0.620 0.331 0.932 0.527 CA 1.353 76 residues pruned to eliminate duplicates Z: 6 3.950 1.847 -0.020 0.317 1.000 0.600 CA 1.193 6 residues pruned to eliminate duplicates Z: 66 22.381 2.017 0.409 0.310 0.846 0.523 CA 1.424 66 residues pruned to eliminate duplicates Z: 53 19.965 2.024 0.417 0.368 0.827 0.519 CA 1.346 53 residues pruned to eliminate duplicates Z: 15 11.321 1.992 0.330 0.435 0.857 0.643 CA 1.426 15 residues pruned to eliminate duplicates Z: 15 10.531 1.953 0.157 0.401 1.000 0.643 CA 1.382 15 residues pruned to eliminate duplicates Z: 64 26.633 2.073 0.576 0.344 0.889 0.556 CA 1.369 64 residues pruned to eliminate duplicates Z: 19 10.313 1.783 0.433 0.350 0.889 0.556 CB 1.260 19 residues pruned to eliminate duplicates Z: 13 11.869 1.999 0.398 0.450 0.917 0.583 CA 1.409 13 residues pruned to eliminate duplicates Z: 25 14.183 1.948 0.395 0.356 0.917 0.625 CA 1.357 24 residues pruned to eliminate duplicates Z: 6 2.518 1.629 0.817 0.205 0.800 0.200 CA 0.674 6 residues pruned to eliminate duplicates Z: 27 22.777 2.083 0.742 0.419 0.962 0.423 CA 1.394 27 residues pruned to eliminate duplicates Z: 38 16.759 1.998 0.593 0.326 0.865 0.405 CA 1.212 38 residues pruned to eliminate duplicates Z: 52 22.391 2.029 0.645 0.330 0.902 0.510 CA 1.255 52 residues pruned to eliminate duplicates Z: 31 20.031 2.074 0.532 0.351 1.000 0.600 CA 1.352 31 residues pruned to eliminate duplicates Z: 51 22.865 2.067 0.567 0.325 0.920 0.500 CA 1.315 51 residues pruned to eliminate duplicates Z: 52 19.945 2.051 0.589 0.296 0.863 0.431 CA 1.248 52 residues pruned to eliminate duplicates Z: 49 24.008 2.051 0.595 0.369 0.938 0.583 CA 1.300 49 residues pruned to eliminate duplicates Z: 53 28.329 2.066 0.596 0.410 0.923 0.596 CA 1.418 53 residues pruned to eliminate duplicates Z: 38 19.465 2.076 0.578 0.361 0.892 0.568 CA 1.271 38 residues pruned to eliminate duplicates Z: 49 25.182 2.089 0.736 0.340 0.896 0.583 CA 1.333 49 residues pruned to eliminate duplicates Z: 55 25.834 2.083 0.601 0.381 0.889 0.556 CA 1.346 55 residues pruned to eliminate duplicates Z: 70 32.677 2.070 0.629 0.386 0.913 0.478 CA 1.441 70 residues pruned to eliminate duplicates Z: 33 16.899 1.863 0.617 0.367 0.906 0.531 CA 1.262 25 residues pruned to eliminate duplicates Z: 8 3.344 1.398 0.729 0.415 0.571 0.286 CA 1.001 8 residues pruned to eliminate duplicates Z: 58 27.131 2.063 0.687 0.388 0.877 0.544 CA 1.327 26 residues pruned to eliminate duplicates Z: 7 5.084 1.530 0.823 0.458 0.833 0.500 N 0.931 7 residues pruned to eliminate duplicates Z: 34 14.062 2.031 0.578 0.289 0.818 0.515 CA 1.184 34 residues pruned to eliminate duplicates Z: 48 24.429 2.063 0.616 0.392 0.872 0.617 CA 1.374 48 residues pruned to eliminate duplicates Z: 29 16.559 1.996 0.619 0.312 0.893 0.464 CA 1.336 29 residues pruned to eliminate duplicates Z: 36 17.503 1.968 0.605 0.353 0.857 0.600 CA 1.281 36 residues pruned to eliminate duplicates Z: 46 17.112 1.958 0.483 0.342 0.822 0.467 CA 1.269 46 residues pruned to eliminate duplicates Z: 15 5.348 2.005 -0.033 0.249 0.714 0.429 CA 1.378 15 residues pruned to eliminate duplicates Z: 7 4.284 2.080 -0.101 0.317 0.833 0.667 CA 1.374 7 residues pruned to eliminate duplicates Z: 37 18.021 2.007 0.541 0.343 0.861 0.500 CA 1.338 37 residues pruned to eliminate duplicates Z: 35 15.849 2.025 0.627 0.324 0.853 0.529 CA 1.173 35 residues pruned to eliminate duplicates Z: 27 13.371 1.934 0.490 0.331 0.846 0.577 CA 1.294 27 residues pruned to eliminate duplicates Z: 50 23.722 2.074 0.650 0.385 0.898 0.653 CA 1.246 50 residues pruned to eliminate duplicates Z: 24 14.291 1.987 0.281 0.466 0.870 0.696 CB 1.393 24 residues pruned to eliminate duplicates Z: 67 27.893 2.037 0.620 0.390 0.894 0.576 CA 1.307 44 residues pruned to eliminate duplicates Z: 6 4.417 1.364 0.624 0.413 1.000 0.400 O 0.977 6 residues pruned to eliminate duplicates Z: 56 28.141 2.056 0.654 0.399 0.909 0.600 CA 1.366 55 residues pruned to eliminate duplicates 6 1.724 1.632 0.134 0.347 0.600 0.200 CA 0.820 ? Z: 9 3.979 1.467 0.561 0.259 1.000 0.125 CB 0.809 9 residues pruned to eliminate duplicates Z: 38 15.178 1.929 0.507 0.286 0.784 0.432 CA 1.394 38 residues pruned to eliminate duplicates Z: 20 12.412 1.978 0.633 0.380 0.789 0.632 CB 1.269 20 residues pruned to eliminate duplicates Z: 25 19.914 2.012 0.648 0.463 0.917 0.625 CA 1.388 25 residues pruned to eliminate duplicates Z: 28 23.091 2.057 0.739 0.445 0.926 0.519 CA 1.420 28 residues pruned to eliminate duplicates Z: 30 18.450 1.992 0.628 0.408 0.862 0.655 CA 1.349 30 residues pruned to eliminate duplicates Z: 19 18.248 2.041 0.658 0.434 1.000 0.500 CA 1.360 19 residues pruned to eliminate duplicates Z: 30 19.781 2.026 0.639 0.429 0.931 0.552 CA 1.278 30 residues pruned to eliminate duplicates Z: 13 11.626 2.042 0.656 0.456 0.833 0.667 CA 1.246 13 residues pruned to eliminate duplicates Z: 24 21.608 2.038 0.827 0.482 0.913 0.609 CA 1.350 24 residues pruned to eliminate duplicates Z: 39 19.723 1.958 0.608 0.356 0.895 0.526 CB 1.326 39 residues pruned to eliminate duplicates Z: 14 12.496 1.983 0.638 0.423 0.923 0.692 CA 1.251 14 residues pruned to eliminate duplicates Z: 18 11.647 1.882 0.502 0.397 0.941 0.588 CA 1.184 18 residues pruned to eliminate duplicates Z: 13 13.111 2.097 0.577 0.383 0.917 0.750 CA 1.414 13 residues pruned to eliminate duplicates Z: 29 14.418 1.799 0.537 0.371 0.929 0.536 CB 1.218 29 residues pruned to eliminate duplicates Z: 48 20.112 1.893 0.586 0.356 0.894 0.574 CA 1.277 48 residues pruned to eliminate duplicates Z: 9 6.810 1.816 0.798 0.343 0.875 0.500 CB 0.999 9 residues pruned to eliminate duplicates Z: 18 14.409 1.984 0.605 0.349 1.000 0.706 CB 1.293 18 residues pruned to eliminate duplicates Z: 41 20.902 1.908 0.605 0.377 0.925 0.525 CB 1.330 41 residues pruned to eliminate duplicates Z: 26 22.923 1.961 0.803 0.465 0.960 0.680 CA 1.399 26 residues pruned to eliminate duplicates Z: 24 22.540 2.049 0.692 0.476 1.000 0.609 CA 1.389 24 residues pruned to eliminate duplicates Z: 28 23.736 2.027 0.699 0.447 1.000 0.704 CA 1.401 28 residues pruned to eliminate duplicates Z: 33 17.865 1.978 0.428 0.400 0.969 0.594 CA 1.282 33 residues pruned to eliminate duplicates Z: 31 17.009 1.926 0.596 0.356 0.867 0.567 CA 1.362 31 residues pruned to eliminate duplicates Z: 19 13.890 1.883 0.555 0.419 0.944 0.500 CA 1.289 19 residues pruned to eliminate duplicates Z: 22 16.253 1.894 0.625 0.433 0.905 0.476 CA 1.364 22 residues pruned to eliminate duplicates Z: 28 21.197 2.036 0.603 0.444 1.000 0.667 CA 1.324 28 residues pruned to eliminate duplicates Z: 17 12.314 1.982 0.418 0.416 1.000 0.438 CA 1.195 17 residues pruned to eliminate duplicates Z: 39 16.971 1.891 0.533 0.361 0.895 0.553 CA 1.233 39 residues pruned to eliminate duplicates Z: 40 19.693 1.956 0.563 0.346 0.949 0.538 CB 1.285 40 residues pruned to eliminate duplicates Z: 30 15.075 1.880 0.528 0.368 0.862 0.345 CB 1.302 30 residues pruned to eliminate duplicates Z: 20 13.212 1.899 0.554 0.417 0.895 0.579 CB 1.252 20 residues pruned to eliminate duplicates Z: 21 10.547 1.807 0.438 0.302 0.950 0.600 CA 1.191 21 residues pruned to eliminate duplicates Z: 41 22.222 1.898 0.543 0.487 0.925 0.525 CB 1.315 41 residues pruned to eliminate duplicates Z: 31 18.867 1.897 0.719 0.430 0.867 0.533 CB 1.311 31 residues pruned to eliminate duplicates Z: 26 15.364 1.882 0.542 0.374 0.920 0.520 CA 1.317 26 residues pruned to eliminate duplicates Z: 31 20.371 1.948 0.660 0.402 0.933 0.367 CA 1.366 31 residues pruned to eliminate duplicates Z: 26 14.981 1.843 0.712 0.410 0.880 0.440 CA 1.186 26 residues pruned to eliminate duplicates Z: 41 22.778 1.956 0.639 0.415 0.900 0.500 CA 1.363 41 residues pruned to eliminate duplicates Z: 54 28.128 1.929 0.633 0.440 0.981 0.509 CA 1.331 54 residues pruned to eliminate duplicates Z: 25 17.788 1.942 0.596 0.413 0.958 0.542 CA 1.339 25 residues pruned to eliminate duplicates Z: 25 19.435 1.931 0.748 0.429 0.958 0.458 CA 1.320 25 residues pruned to eliminate duplicates Z: 24 20.782 1.995 0.720 0.395 0.957 0.522 CB 1.476 24 residues pruned to eliminate duplicates Z: 21 14.264 1.784 0.694 0.373 0.950 0.550 CA 1.272 21 residues pruned to eliminate duplicates Z: 18 14.580 1.905 0.756 0.394 0.882 0.412 CA 1.341 Z: 6 3.660 1.757 0.770 0.172 0.800 0.400 CA 0.979 6 residues pruned to eliminate duplicates Z: 56 26.973 1.946 0.604 0.430 0.964 0.600 CA 1.301 74 residues pruned to eliminate duplicates Z: 27 18.034 1.854 0.700 0.421 0.923 0.577 CB 1.320 27 residues pruned to eliminate duplicates Z: 25 14.295 1.801 0.699 0.429 0.875 0.500 CA 1.173 25 residues pruned to eliminate duplicates Z: 16 10.849 1.851 0.658 0.440 0.867 0.400 CA 1.120 Z: 6 5.408 1.807 0.821 0.288 0.800 0.400 CA 1.166 6 residues pruned to eliminate duplicates Z: 55 24.968 1.903 0.619 0.405 0.907 0.537 CA 1.343 71 residues pruned to eliminate duplicates Z: 17 13.369 1.873 0.714 0.472 0.938 0.688 CA 1.143 Z: 6 3.629 1.674 0.425 0.277 0.800 0.400 CB 1.094 Z: 6 2.412 1.257 0.893 0.353 0.600 0.200 O 0.886 6 residues pruned to eliminate duplicates Z: 25 19.273 2.014 0.725 0.420 0.917 0.583 CA 1.343 30 residues pruned to eliminate duplicates Z: 7 2.703 1.584 0.240 0.220 0.667 0.500 CA 1.172 7 residues pruned to eliminate duplicates Z: 24 18.153 2.071 0.569 0.426 0.913 0.565 CA 1.379 24 residues pruned to eliminate duplicates Z: 24 18.775 2.026 0.736 0.407 1.000 0.739 CA 1.227 26 residues pruned to eliminate duplicates Z: 6 7.449 2.012 0.243 0.418 1.000 0.400 CA 1.451 6 residues pruned to eliminate duplicates Z: 24 17.855 2.039 0.728 0.390 0.957 0.522 CA 1.241 24 residues pruned to eliminate duplicates Z: 61 25.846 2.028 0.546 0.379 0.917 0.500 CA 1.321 61 residues pruned to eliminate duplicates Z: 47 22.540 2.026 0.620 0.380 0.870 0.565 CB 1.323 47 residues pruned to eliminate duplicates Z: 8 4.891 1.811 0.633 0.295 0.857 0.714 CB 0.917 8 residues pruned to eliminate duplicates Z: 28 19.816 1.969 0.635 0.439 0.889 0.630 CB 1.419 24 residues pruned to eliminate duplicates Z: 8 5.660 1.400 0.576 0.532 1.000 0.714 CA 0.939 8 residues pruned to eliminate duplicates Z: 41 24.405 2.073 0.613 0.389 0.950 0.575 CA 1.366 41 residues pruned to eliminate duplicates Z: 25 16.612 2.018 0.575 0.432 1.000 0.458 CA 1.144 28 residues pruned to eliminate duplicates Z: 7 10.456 1.866 0.756 0.567 1.000 0.667 CA 1.221 7 residues pruned to eliminate duplicates Z: 108 35.648 1.998 0.565 0.382 0.925 0.579 CA 1.349 108 residues pruned to eliminate duplicates Z: 6 3.846 1.636 0.434 0.434 0.800 0.600 CA 0.981 6 residues pruned to eliminate duplicates Z: 33 19.467 1.950 0.629 0.396 1.000 0.625 CA 1.209 33 residues pruned to eliminate duplicates Z: 34 16.875 1.956 0.551 0.344 0.939 0.576 CB 1.221 34 residues pruned to eliminate duplicates Z: 67 29.237 1.975 0.667 0.402 0.924 0.652 CA 1.312 67 residues pruned to eliminate duplicates Z: 34 18.351 1.944 0.617 0.365 0.970 0.606 CA 1.211 34 residues pruned to eliminate duplicates Z: 32 18.577 1.979 0.478 0.390 1.000 0.645 CA 1.282 32 residues pruned to eliminate duplicates Z: 35 18.121 1.891 0.611 0.395 0.912 0.559 CA 1.250 35 residues pruned to eliminate duplicates Z: 33 15.531 1.907 0.486 0.390 0.938 0.594 CA 1.161 33 residues pruned to eliminate duplicates Z: 38 23.160 1.954 0.756 0.418 0.946 0.595 CA 1.278 38 residues pruned to eliminate duplicates Z: 20 13.100 1.924 0.453 0.364 0.895 0.684 CB 1.391 20 residues pruned to eliminate duplicates Z: 33 16.932 1.947 0.470 0.373 0.938 0.656 CA 1.278 33 residues pruned to eliminate duplicates Z: 40 14.299 1.778 0.449 0.353 0.846 0.590 CB 1.232 40 residues pruned to eliminate duplicates Z: 32 17.098 1.940 0.566 0.348 0.968 0.516 CA 1.231 32 residues pruned to eliminate duplicates Z: 30 15.539 1.928 0.597 0.352 0.897 0.586 CA 1.226 30 residues pruned to eliminate duplicates Z: 19 9.226 1.913 0.504 0.276 0.889 0.500 CA 1.096 19 residues pruned to eliminate duplicates Z: 17 11.799 1.817 0.660 0.414 1.000 0.562 CA 1.070 17 residues pruned to eliminate duplicates Z: 20 14.300 1.956 0.654 0.364 0.947 0.632 CA 1.239 20 residues pruned to eliminate duplicates Z: 20 15.140 1.938 0.781 0.410 0.947 0.579 CA 1.166 20 residues pruned to eliminate duplicates Z: 9 6.030 1.846 0.566 0.229 0.875 0.375 CB 1.156 9 residues pruned to eliminate duplicates Z: 33 20.000 1.929 0.702 0.356 1.000 0.625 CB 1.258 33 residues pruned to eliminate duplicates Z: 31 15.295 1.931 0.570 0.312 0.833 0.567 CA 1.362 31 residues pruned to eliminate duplicates Z: 41 20.642 1.906 0.660 0.358 0.925 0.475 CA 1.300 41 residues pruned to eliminate duplicates Z: 19 12.818 1.932 0.567 0.336 0.944 0.556 CA 1.264 19 residues pruned to eliminate duplicates Z: 12 10.661 1.820 0.654 0.409 1.000 0.455 CA 1.175 12 residues pruned to eliminate duplicates Z: 39 20.689 1.948 0.646 0.383 0.974 0.553 CA 1.218 39 residues pruned to eliminate duplicates Z: 22 10.997 1.885 0.350 0.381 0.905 0.429 CA 1.184 22 residues pruned to eliminate duplicates Z: 68 24.499 1.954 0.497 0.355 0.866 0.582 CA 1.383 68 residues pruned to eliminate duplicates Z: 73 27.636 2.019 0.460 0.386 0.931 0.583 CA 1.340 73 residues pruned to eliminate duplicates Z: 37 18.536 1.954 0.537 0.384 0.861 0.528 CA 1.351 37 residues pruned to eliminate duplicates Z: 75 27.899 1.988 0.542 0.396 0.878 0.473 CA 1.344 75 residues pruned to eliminate duplicates Z: 77 28.490 1.992 0.501 0.402 0.895 0.592 CA 1.355 77 residues pruned to eliminate duplicates Z: 69 27.745 2.013 0.520 0.383 0.882 0.544 CA 1.412 69 residues pruned to eliminate duplicates Z: 39 20.056 1.945 0.440 0.378 0.974 0.474 CA 1.359 39 residues pruned to eliminate duplicates Z: 66 24.914 1.987 0.438 0.375 0.908 0.554 CA 1.362 66 residues pruned to eliminate duplicates Z: 36 17.579 1.927 0.506 0.401 0.886 0.571 CA 1.283 36 residues pruned to eliminate duplicates Z: 44 21.118 1.916 0.535 0.383 0.953 0.535 CB 1.300 44 residues pruned to eliminate duplicates Z: 29 9.942 1.775 0.360 0.261 0.893 0.464 CA 1.145 29 residues pruned to eliminate duplicates Z: 38 16.509 1.879 0.467 0.379 0.892 0.595 CA 1.257 38 residues pruned to eliminate duplicates Z: 53 23.583 2.039 0.446 0.391 0.904 0.538 CA 1.377 53 residues pruned to eliminate duplicates Z: 40 24.670 2.032 0.558 0.405 0.949 0.513 CA 1.453 40 residues pruned to eliminate duplicates Z: 16 12.004 1.907 0.621 0.362 0.933 0.600 CA 1.246 16 residues pruned to eliminate duplicates Z: 38 22.967 1.986 0.511 0.414 0.973 0.568 CB 1.416 38 residues pruned to eliminate duplicates Z: 61 28.837 2.033 0.535 0.433 0.900 0.650 CA 1.420 61 residues pruned to eliminate duplicates Z: 59 27.418 2.040 0.488 0.403 0.931 0.466 CA 1.409 59 residues pruned to eliminate duplicates Z: 59 30.450 2.048 0.644 0.407 0.914 0.586 CA 1.433 59 residues pruned to eliminate duplicates Z: 23 19.132 1.961 0.578 0.418 0.955 0.545 CA 1.504 23 residues pruned to eliminate duplicates Z: 32 22.140 1.993 0.545 0.395 0.935 0.645 CB 1.542 32 residues pruned to eliminate duplicates Z: 34 19.091 1.964 0.426 0.396 0.879 0.545 CA 1.507 34 residues pruned to eliminate duplicates Z: 47 24.911 2.040 0.472 0.421 0.935 0.630 CA 1.421 47 residues pruned to eliminate duplicates Z: 73 30.387 1.984 0.481 0.434 0.944 0.486 CA 1.382 73 residues pruned to eliminate duplicates Z: 93 34.800 2.007 0.594 0.396 0.935 0.533 CA 1.353 93 residues pruned to eliminate duplicates Z: 29 18.582 1.963 0.520 0.418 0.893 0.571 CA 1.437 29 residues pruned to eliminate duplicates Z: 23 17.762 1.981 0.643 0.405 0.909 0.591 CA 1.414 23 residues pruned to eliminate duplicates Z: 9 6.742 1.802 0.250 0.519 0.875 0.500 CA 1.187 9 residues pruned to eliminate duplicates Z: 53 26.477 2.045 0.519 0.448 0.885 0.596 CA 1.409 53 residues pruned to eliminate duplicates Z: 59 26.435 2.052 0.513 0.428 0.862 0.569 CA 1.397 59 residues pruned to eliminate duplicates Z: 38 20.293 1.936 0.525 0.396 0.946 0.541 CB 1.333 38 residues pruned to eliminate duplicates Z: 27 18.302 2.015 0.492 0.452 0.885 0.615 CA 1.418 27 residues pruned to eliminate duplicates Z: 62 25.646 1.994 0.355 0.420 0.951 0.475 CA 1.390 62 residues pruned to eliminate duplicates Z: 57 27.948 1.970 0.590 0.446 0.929 0.679 CA 1.357 57 residues pruned to eliminate duplicates Z: 27 15.532 2.016 0.457 0.341 0.846 0.500 CA 1.458 27 residues pruned to eliminate duplicates Z: 61 28.555 2.045 0.563 0.396 0.917 0.567 CA 1.405 61 residues pruned to eliminate duplicates Z: 58 23.978 1.994 0.546 0.368 0.877 0.509 CA 1.353 58 residues pruned to eliminate duplicates Z: 75 27.078 2.016 0.438 0.403 0.865 0.568 CA 1.390 75 residues pruned to eliminate duplicates Z: 62 27.177 2.014 0.522 0.406 0.918 0.639 CA 1.365 62 residues pruned to eliminate duplicates Z: 32 19.513 1.893 0.485 0.387 0.968 0.645 CA 1.451 32 residues pruned to eliminate duplicates Z: 38 21.416 2.055 0.578 0.409 0.892 0.541 CA 1.340 38 residues pruned to eliminate duplicates Z: 63 24.148 2.008 0.404 0.377 0.903 0.516 CA 1.373 63 residues pruned to eliminate duplicates Z: 54 25.764 2.024 0.602 0.425 0.849 0.509 CA 1.389 54 residues pruned to eliminate duplicates Z: 36 24.133 2.120 0.576 0.446 0.914 0.571 CA 1.411 36 residues pruned to eliminate duplicates Z: 46 24.114 2.054 0.435 0.431 0.911 0.444 CA 1.438 46 residues pruned to eliminate duplicates Z: 54 25.303 2.050 0.508 0.424 0.887 0.604 CA 1.371 54 residues pruned to eliminate duplicates Z: 37 24.067 2.066 0.531 0.470 0.944 0.639 CA 1.384 37 residues pruned to eliminate duplicates Z: 33 12.856 1.768 0.486 0.358 0.875 0.594 CB 1.152 33 residues pruned to eliminate duplicates Z: 9 8.168 1.968 0.535 0.551 0.875 0.625 CA 1.039 9 residues pruned to eliminate duplicates Z: 28 19.507 2.062 0.567 0.462 0.926 0.556 CA 1.305 28 residues pruned to eliminate duplicates Z: 32 14.908 1.986 0.447 0.389 0.871 0.355 CA 1.203 32 residues pruned to eliminate duplicates Z: 36 22.331 2.108 0.522 0.423 0.914 0.486 CA 1.394 36 residues pruned to eliminate duplicates Z: 30 16.803 2.052 0.518 0.394 0.897 0.379 CA 1.249 30 residues pruned to eliminate duplicates Z: 23 12.718 2.033 0.433 0.356 0.818 0.364 CA 1.329 23 residues pruned to eliminate duplicates Z: 20 14.649 2.041 0.561 0.379 0.895 0.474 CA 1.342 20 residues pruned to eliminate duplicates Z: 20 12.633 2.043 0.439 0.357 0.947 0.474 CA 1.215 20 residues pruned to eliminate duplicates Z: 26 17.427 1.920 0.591 0.453 0.880 0.560 CB 1.360 26 residues pruned to eliminate duplicates Z: 58 28.618 2.040 0.590 0.406 0.930 0.544 CA 1.386 58 residues pruned to eliminate duplicates Z: 38 21.663 2.054 0.524 0.422 0.892 0.622 CA 1.383 38 residues pruned to eliminate duplicates Z: 38 19.949 1.986 0.467 0.441 0.892 0.514 CA 1.341 38 residues pruned to eliminate duplicates Z: 54 23.794 2.025 0.531 0.402 0.868 0.547 CA 1.347 54 residues pruned to eliminate duplicates Z: 19 14.748 2.102 0.438 0.353 1.000 0.556 CA 1.350 19 residues pruned to eliminate duplicates Z: 66 29.316 1.986 0.529 0.440 0.892 0.615 CA 1.428 66 residues pruned to eliminate duplicates Z: 36 22.989 2.123 0.536 0.415 0.943 0.514 CA 1.382 36 residues pruned to eliminate duplicates Z: 61 30.807 2.047 0.582 0.421 0.917 0.567 CA 1.455 61 residues pruned to eliminate duplicates Z: 28 17.284 2.008 0.691 0.475 0.852 0.630 CA 1.179 28 residues pruned to eliminate duplicates Z: 25 19.715 2.122 0.625 0.508 0.917 0.583 CA 1.264 25 residues pruned to eliminate duplicates Z: 51 24.570 1.935 0.484 0.436 0.940 0.540 CA 1.376 52 residues pruned to eliminate duplicates Z: 6 2.994 1.152 1.091 0.295 0.800 0.400 N 0.874 6 residues pruned to eliminate duplicates 385 residues left after pruning, divided into chains as follows: A: 78 B: 24 C: 10 D: 16 E: 10 F: 24 G: 84 H: 35 I: 104 CC for partial structure against native data = 33.29 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.535, Connect. = 0.712 for dens.mod. cycle 1 = 0.300, Contrast = 0.605, Connect. = 0.731 for dens.mod. cycle 2 = 0.300, Contrast = 0.737, Connect. = 0.766 for dens.mod. cycle 3 = 0.300, Contrast = 0.746, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.755, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.757, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.760, Connect. = 0.773 for dens.mod. cycle 7 = 0.300, Contrast = 0.760, Connect. = 0.774 for dens.mod. cycle 8 = 0.300, Contrast = 0.761, Connect. = 0.775 for dens.mod. cycle 9 = 0.300, Contrast = 0.760, Connect. = 0.776 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2190 peaks > 0.5 sigma used to seed fragment search Space for about 624 unique residues taking solvent into account 452 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 10.184 1.927 0.343 0.389 0.857 0.571 CA 1.381 B: 48 17.205 1.974 0.309 0.350 0.872 0.489 CB 1.310 C: 45 19.818 2.030 0.425 0.390 0.909 0.614 CA 1.277 39 residues pruned to eliminate duplicates D: 9 7.088 1.983 0.287 0.575 0.750 0.375 CB 1.218 E: 29 20.043 2.047 0.691 0.424 0.893 0.429 CA 1.326 F: 15 12.522 1.925 0.449 0.475 0.857 0.571 CA 1.435 9 residues pruned to eliminate duplicates G: 14 12.030 1.858 0.583 0.508 0.769 0.462 CA 1.464 H: 33 12.782 1.799 0.487 0.307 0.875 0.500 CA 1.196 I: 24 16.106 1.971 0.532 0.379 0.913 0.652 CA 1.385 21 residues pruned to eliminate duplicates J: 14 9.495 1.802 0.475 0.475 0.846 0.538 CB 1.201 14 residues pruned to eliminate duplicates K: 21 8.124 1.886 0.127 0.242 0.800 0.250 CA 1.440 9 residues pruned to eliminate duplicates L: 20 15.185 2.069 0.392 0.491 0.842 0.579 CA 1.450 7 residues pruned to eliminate duplicates M: 29 16.338 2.004 0.521 0.433 0.893 0.643 CA 1.216 29 residues pruned to eliminate duplicates N: 26 15.506 1.999 0.622 0.390 0.840 0.520 CA 1.279 13 residues pruned to eliminate duplicates O: 33 17.349 1.996 0.694 0.340 0.844 0.531 CA 1.281 33 residues pruned to eliminate duplicates P: 16 9.040 1.915 0.313 0.366 0.933 0.600 CB 1.149 Q: 17 9.182 1.740 0.597 0.338 0.750 0.562 CA 1.314 33 residues pruned to eliminate duplicates R: 40 18.808 2.014 0.411 0.401 0.897 0.436 CA 1.312 S: 24 19.971 2.039 0.628 0.485 0.913 0.739 CA 1.395 14 residues pruned to eliminate duplicates T: 64 27.238 1.925 0.517 0.452 0.921 0.651 CA 1.340 29 residues pruned to eliminate duplicates U: 15 15.007 1.979 0.692 0.510 0.857 0.571 CA 1.384 15 residues pruned to eliminate duplicates V: 6 6.811 1.748 0.736 0.469 0.800 0.800 CB 1.295 W: 19 13.225 1.850 0.384 0.423 0.889 0.500 CB 1.484 18 residues pruned to eliminate duplicates 9 1.618 1.692 -0.083 0.629 0.875 0.625 CB 0.373 ? X: 8 3.313 1.476 0.526 0.337 0.714 0.714 CB 0.930 8 residues pruned to eliminate duplicates Y: 29 14.045 1.889 0.386 0.314 1.000 0.536 CA 1.245 29 residues pruned to eliminate duplicates Z: 19 11.386 1.780 0.433 0.464 0.944 0.611 CA 1.155 6 1.959 1.763 -0.061 0.666 0.800 0.800 CB 0.567 ? Z: 15 11.055 1.895 0.390 0.462 0.929 0.643 CA 1.256 Z: 13 9.833 1.701 0.494 0.495 0.917 0.333 CB 1.225 13 residues pruned to eliminate duplicates Z: 20 15.352 2.008 0.377 0.476 0.947 0.579 CA 1.378 20 residues pruned to eliminate duplicates Z: 24 22.885 1.966 0.715 0.506 0.957 0.609 CB 1.471 24 residues pruned to eliminate duplicates Z: 41 24.480 2.088 0.651 0.430 0.850 0.525 CA 1.420 41 residues pruned to eliminate duplicates Z: 40 16.572 1.905 0.522 0.378 0.821 0.462 CB 1.271 40 residues pruned to eliminate duplicates Z: 41 20.309 1.917 0.483 0.394 0.950 0.575 CA 1.330 42 residues pruned to eliminate duplicates Z: 18 12.724 1.822 0.595 0.425 0.824 0.588 CA 1.394 18 residues pruned to eliminate duplicates Z: 29 20.416 2.059 0.790 0.433 0.893 0.643 CA 1.257 29 residues pruned to eliminate duplicates Z: 27 18.368 2.060 0.563 0.398 0.885 0.423 CA 1.408 8 residues pruned to eliminate duplicates Z: 34 24.437 2.120 0.749 0.426 0.909 0.485 CA 1.363 34 residues pruned to eliminate duplicates Z: 6 2.411 1.617 0.302 0.100 0.600 0.600 CB 1.422 Z: 43 17.857 1.874 0.424 0.404 0.857 0.667 CB 1.332 26 residues pruned to eliminate duplicates Z: 14 12.823 1.942 0.681 0.478 1.000 0.615 CA 1.114 Z: 6 5.775 1.870 0.687 0.530 0.600 0.600 CB 1.324 Z: 29 17.135 1.963 0.497 0.460 0.929 0.643 CB 1.236 29 residues pruned to eliminate duplicates Z: 74 26.843 1.995 0.523 0.378 0.877 0.575 CA 1.344 74 residues pruned to eliminate duplicates Z: 67 22.082 2.009 0.418 0.374 0.879 0.576 CA 1.243 67 residues pruned to eliminate duplicates Z: 73 27.028 2.032 0.497 0.363 0.889 0.528 CA 1.365 74 residues pruned to eliminate duplicates Z: 18 13.330 1.960 0.505 0.428 0.941 0.706 CA 1.255 14 residues pruned to eliminate duplicates Z: 6 3.721 1.468 1.021 0.472 0.600 0.400 CA 0.962 Z: 23 22.990 2.081 0.733 0.456 0.955 0.727 CA 1.489 23 residues pruned to eliminate duplicates Z: 24 20.285 2.053 0.663 0.427 1.000 0.739 CA 1.337 24 residues pruned to eliminate duplicates Z: 7 9.644 1.736 0.989 0.462 1.000 0.667 CA 1.185 Z: 27 17.608 2.033 0.549 0.425 0.885 0.423 CA 1.341 28 residues pruned to eliminate duplicates Z: 69 24.096 2.008 0.494 0.381 0.853 0.485 CA 1.297 27 residues pruned to eliminate duplicates Z: 50 27.133 2.083 0.606 0.420 0.918 0.592 CA 1.373 50 residues pruned to eliminate duplicates Z: 15 10.289 1.784 0.527 0.388 0.929 0.643 CB 1.224 15 residues pruned to eliminate duplicates Z: 9 3.827 1.721 0.115 0.502 0.875 0.500 CB 0.804 Z: 26 17.288 2.020 0.602 0.463 0.960 0.560 CA 1.155 26 residues pruned to eliminate duplicates Z: 33 18.866 1.903 0.473 0.418 0.938 0.750 CA 1.382 33 residues pruned to eliminate duplicates Z: 42 23.162 2.022 0.567 0.428 0.927 0.537 CA 1.328 40 residues pruned to eliminate duplicates Z: 7 7.517 1.818 0.425 0.695 1.000 1.000 CA 0.991 7 residues pruned to eliminate duplicates Z: 12 7.956 1.758 0.571 0.358 0.727 0.545 CB 1.392 12 residues pruned to eliminate duplicates Z: 16 5.140 1.715 0.360 0.206 0.733 0.267 CB 1.098 16 residues pruned to eliminate duplicates Z: 43 20.629 2.016 0.428 0.366 0.905 0.548 CA 1.411 41 residues pruned to eliminate duplicates Z: 28 18.426 2.021 0.607 0.490 0.889 0.630 CA 1.241 27 residues pruned to eliminate duplicates Z: 13 9.042 1.974 0.408 0.372 0.750 0.500 CB 1.435 13 residues pruned to eliminate duplicates Z: 39 16.277 1.830 0.479 0.342 0.895 0.421 CA 1.295 39 residues pruned to eliminate duplicates Z: 10 7.834 1.647 0.461 0.665 0.889 0.778 CA 1.048 Z: 16 12.229 1.971 0.477 0.398 0.933 0.733 CA 1.293 28 residues pruned to eliminate duplicates Z: 59 23.585 1.968 0.549 0.399 0.914 0.517 CA 1.237 59 residues pruned to eliminate duplicates Z: 58 29.476 2.010 0.647 0.428 0.895 0.544 CA 1.420 35 residues pruned to eliminate duplicates Z: 9 5.490 1.891 0.034 0.443 0.875 0.625 CB 1.203 9 residues pruned to eliminate duplicates Z: 7 5.695 1.628 0.081 0.601 1.000 0.500 N 1.200 Z: 20 8.055 1.910 0.241 0.367 0.737 0.474 CA 1.221 20 residues pruned to eliminate duplicates Z: 8 5.185 1.781 0.277 0.468 0.857 0.429 CB 1.039 Z: 24 10.800 1.906 0.604 0.181 0.870 0.391 CA 1.244 15 residues pruned to eliminate duplicates Z: 9 5.766 1.693 0.592 0.353 0.750 0.500 CA 1.182 Z: 12 8.058 1.697 0.806 0.404 0.818 0.636 CA 1.072 12 residues pruned to eliminate duplicates Z: 78 30.551 2.007 0.581 0.404 0.896 0.506 CA 1.355 78 residues pruned to eliminate duplicates Z: 30 17.680 1.822 0.519 0.410 0.897 0.586 CA 1.452 30 residues pruned to eliminate duplicates Z: 40 19.177 1.988 0.566 0.400 0.897 0.462 CA 1.222 40 residues pruned to eliminate duplicates Z: 16 10.886 1.744 0.585 0.339 0.933 0.600 CA 1.298 16 residues pruned to eliminate duplicates Z: 7 3.741 1.463 0.414 0.546 0.667 0.667 CB 1.058 Z: 35 19.564 2.023 0.510 0.339 0.912 0.529 CA 1.435 35 residues pruned to eliminate duplicates Z: 10 5.373 1.435 0.617 0.454 1.000 0.444 CB 0.809 Z: 19 10.595 1.787 0.438 0.335 0.944 0.500 CB 1.231 8 residues pruned to eliminate duplicates Z: 6 4.308 1.639 0.541 0.431 0.800 0.600 CB 1.024 6 residues pruned to eliminate duplicates Z: 15 12.762 1.864 0.448 0.461 1.000 0.714 CB 1.315 15 residues pruned to eliminate duplicates Z: 6 6.059 1.488 0.536 0.554 1.000 1.000 CA 1.125 6 residues pruned to eliminate duplicates Z: 6 6.450 1.669 0.404 0.862 1.000 0.800 CB 0.904 6 residues pruned to eliminate duplicates Z: 80 31.080 2.041 0.575 0.413 0.886 0.544 CA 1.345 80 residues pruned to eliminate duplicates Z: 49 21.638 2.021 0.521 0.406 0.812 0.542 CA 1.380 43 residues pruned to eliminate duplicates Z: 20 11.379 1.717 0.436 0.438 0.895 0.526 CB 1.261 20 residues pruned to eliminate duplicates Z: 18 13.201 2.014 0.368 0.396 0.882 0.471 CA 1.470 18 residues pruned to eliminate duplicates Z: 10 10.685 1.644 0.519 0.596 0.889 0.667 CB 1.463 9 residues pruned to eliminate duplicates Z: 63 21.230 2.002 0.388 0.358 0.855 0.548 CA 1.323 63 residues pruned to eliminate duplicates Z: 28 15.158 1.946 0.412 0.449 0.852 0.593 CA 1.313 28 residues pruned to eliminate duplicates Z: 8 3.647 1.619 0.450 0.349 0.857 0.429 CB 0.807 5 residues pruned to eliminate duplicates Z: 20 13.255 1.960 0.340 0.479 1.000 0.421 CA 1.183 20 residues pruned to eliminate duplicates Z: 36 19.670 2.013 0.375 0.365 0.914 0.686 CA 1.518 36 residues pruned to eliminate duplicates Z: 6 2.307 1.501 0.616 0.319 0.800 0.400 CB 0.650 6 1.879 1.239 0.399 0.299 0.800 0.600 CB 0.758 ? Z: 7 4.017 1.666 -0.013 0.720 0.833 0.667 CB 0.981 Z: 25 17.365 2.036 0.579 0.365 0.917 0.583 CA 1.391 23 residues pruned to eliminate duplicates Z: 17 8.445 1.763 0.246 0.482 0.812 0.625 CB 1.205 27 residues pruned to eliminate duplicates Z: 6 4.060 1.484 0.529 0.483 0.800 0.600 CA 1.018 6 residues pruned to eliminate duplicates Z: 37 18.349 1.894 0.565 0.396 0.861 0.583 CA 1.338 43 residues pruned to eliminate duplicates Z: 11 5.281 1.719 0.297 0.365 0.800 0.600 CB 1.082 11 residues pruned to eliminate duplicates Z: 8 4.344 1.617 0.067 0.599 0.857 0.571 CA 1.010 8 residues pruned to eliminate duplicates Z: 18 9.402 1.815 0.332 0.452 0.824 0.706 CB 1.203 18 residues pruned to eliminate duplicates Z: 19 13.732 1.785 0.629 0.542 0.889 0.722 CA 1.202 19 residues pruned to eliminate duplicates Z: 19 8.743 1.682 0.494 0.321 0.833 0.667 CA 1.199 18 residues pruned to eliminate duplicates Z: 23 16.147 1.935 0.536 0.469 0.864 0.545 CA 1.383 22 residues pruned to eliminate duplicates Z: 25 12.981 1.977 0.509 0.315 0.917 0.458 CA 1.189 25 residues pruned to eliminate duplicates Z: 6 11.775 1.760 0.929 0.721 1.000 0.600 CA 1.271 8 residues pruned to eliminate duplicates Z: 31 14.993 1.913 0.496 0.412 0.833 0.633 CA 1.259 31 residues pruned to eliminate duplicates Z: 6 2.276 1.449 1.078 0.290 0.600 0.400 CA 0.713 Z: 25 16.766 1.963 0.727 0.409 0.917 0.667 CA 1.212 27 residues pruned to eliminate duplicates Z: 41 26.085 2.077 0.756 0.453 0.900 0.525 CA 1.319 41 residues pruned to eliminate duplicates Z: 9 5.337 1.824 0.423 0.404 0.875 0.625 CA 0.919 9 residues pruned to eliminate duplicates Z: 28 13.112 1.853 0.473 0.434 0.852 0.556 CA 1.162 30 residues pruned to eliminate duplicates Z: 16 9.755 1.786 0.380 0.345 0.933 0.600 CA 1.296 16 residues pruned to eliminate duplicates Z: 51 20.337 2.002 0.614 0.359 0.860 0.520 CA 1.205 51 residues pruned to eliminate duplicates Z: 8 5.987 1.636 0.401 0.458 0.857 0.286 CA 1.203 Z: 8 3.670 1.618 0.176 0.447 0.714 0.571 N 1.077 8 residues pruned to eliminate duplicates 6 1.927 1.706 0.059 0.622 0.800 0.600 CB 0.531 ? Z: 6 6.407 1.624 0.540 0.597 0.800 0.600 CA 1.305 6 residues pruned to eliminate duplicates Z: 14 11.374 1.924 0.292 0.406 1.000 0.692 CA 1.401 14 residues pruned to eliminate duplicates Z: 8 8.648 1.913 0.374 0.650 1.000 0.714 CA 1.082 8 residues pruned to eliminate duplicates Z: 6 3.178 1.411 0.118 0.773 1.000 0.800 CA 0.708 6 residues pruned to eliminate duplicates Z: 12 9.406 1.650 0.530 0.487 1.000 0.636 CB 1.138 12 residues pruned to eliminate duplicates Z: 25 11.257 1.758 0.487 0.337 0.875 0.500 CB 1.200 18 residues pruned to eliminate duplicates Z: 25 11.468 1.844 0.359 0.479 0.917 0.708 CA 1.041 25 residues pruned to eliminate duplicates Z: 23 15.712 1.837 0.479 0.475 0.955 0.545 CA 1.324 26 residues pruned to eliminate duplicates Z: 43 21.059 2.046 0.459 0.398 0.881 0.571 CA 1.376 43 residues pruned to eliminate duplicates Z: 8 6.327 1.730 0.391 0.541 0.714 0.571 CA 1.336 8 residues pruned to eliminate duplicates Z: 9 4.626 1.981 0.274 0.320 0.750 0.500 CA 1.054 9 residues pruned to eliminate duplicates Z: 24 11.240 1.783 0.414 0.390 0.826 0.391 CA 1.265 24 residues pruned to eliminate duplicates Z: 22 15.799 1.942 0.730 0.549 0.810 0.619 CA 1.208 22 residues pruned to eliminate duplicates Z: 20 11.537 1.961 0.321 0.294 0.895 0.526 CA 1.437 20 residues pruned to eliminate duplicates Z: 12 7.678 1.774 0.475 0.480 0.818 0.545 CB 1.103 12 residues pruned to eliminate duplicates Z: 7 3.063 1.563 0.050 0.344 0.833 0.500 CB 1.083 Z: 26 14.117 1.940 0.534 0.319 0.880 0.520 CB 1.316 26 residues pruned to eliminate duplicates Z: 11 8.137 2.024 0.173 0.500 0.800 0.500 CA 1.355 11 residues pruned to eliminate duplicates Z: 9 6.696 1.905 0.490 0.252 1.000 0.500 CA 1.109 9 residues pruned to eliminate duplicates Z: 8 6.775 1.776 0.459 0.423 0.857 0.429 CA 1.250 8 residues pruned to eliminate duplicates Z: 26 13.663 2.005 0.616 0.361 0.800 0.480 CA 1.225 26 residues pruned to eliminate duplicates Z: 10 13.491 1.794 0.670 0.633 1.000 0.667 N 1.325 10 residues pruned to eliminate duplicates Z: 16 10.109 1.838 0.450 0.498 0.867 0.667 CA 1.133 16 residues pruned to eliminate duplicates Z: 11 8.409 1.622 0.830 0.554 0.700 0.600 CB 1.214 11 residues pruned to eliminate duplicates Z: 35 17.107 1.832 0.534 0.343 0.912 0.471 CB 1.358 35 residues pruned to eliminate duplicates Z: 19 9.237 1.736 0.374 0.434 0.889 0.556 CB 1.100 19 residues pruned to eliminate duplicates 6 1.623 1.781 0.176 0.372 0.400 0.400 CB 0.994 ? Z: 21 9.894 1.744 0.310 0.407 0.950 0.450 CB 1.124 21 residues pruned to eliminate duplicates Z: 7 4.557 1.724 0.468 0.370 0.833 0.333 CB 1.013 7 residues pruned to eliminate duplicates Z: 13 16.196 1.887 0.743 0.573 1.000 0.667 CA 1.325 13 residues pruned to eliminate duplicates Z: 9 3.047 1.483 0.335 0.367 1.000 0.250 CB 0.628 9 residues pruned to eliminate duplicates Z: 6 4.548 1.553 0.519 0.659 1.000 0.600 CA 0.744 Z: 15 9.309 1.719 0.660 0.336 0.857 0.571 CA 1.218 15 residues pruned to eliminate duplicates Z: 21 14.374 2.005 0.753 0.413 0.900 0.550 CA 1.113 21 residues pruned to eliminate duplicates Z: 33 19.727 1.933 0.628 0.400 0.938 0.625 CA 1.313 33 residues pruned to eliminate duplicates Z: 6 5.473 1.289 0.887 0.756 1.000 0.800 N 0.802 Z: 28 14.936 1.930 0.455 0.361 0.963 0.519 CA 1.235 28 residues pruned to eliminate duplicates Z: 35 14.832 1.902 0.451 0.394 0.882 0.500 CA 1.168 35 residues pruned to eliminate duplicates Z: 26 14.733 2.026 0.426 0.398 0.960 0.520 CA 1.182 26 residues pruned to eliminate duplicates Z: 6 3.984 2.020 0.365 0.353 0.800 0.400 CB 0.947 6 residues pruned to eliminate duplicates Z: 28 17.839 1.987 0.490 0.448 0.889 0.481 CA 1.376 28 residues pruned to eliminate duplicates Z: 27 15.903 2.018 0.288 0.450 0.885 0.731 CA 1.428 27 residues pruned to eliminate duplicates Z: 7 2.844 1.588 0.411 0.516 0.667 0.500 CA 0.765 Z: 21 13.334 1.972 0.730 0.396 0.800 0.500 CA 1.219 21 residues pruned to eliminate duplicates Z: 22 13.337 1.916 0.458 0.355 0.905 0.619 CB 1.348 24 residues pruned to eliminate duplicates Z: 23 8.189 1.711 0.153 0.341 0.864 0.545 CA 1.217 19 residues pruned to eliminate duplicates Z: 31 13.628 1.819 0.496 0.294 0.967 0.367 CA 1.192 31 residues pruned to eliminate duplicates Z: 8 6.458 1.923 0.408 0.301 1.000 0.286 CA 1.126 8 residues pruned to eliminate duplicates Z: 6 3.150 1.553 0.222 0.600 0.800 0.600 CA 0.844 Z: 9 2.570 1.437 0.387 0.189 0.625 0.250 N 1.059 Z: 28 13.438 1.848 0.340 0.331 1.000 0.556 CA 1.258 28 residues pruned to eliminate duplicates Z: 10 5.343 1.911 0.483 0.242 0.778 0.556 CA 1.089 10 residues pruned to eliminate duplicates Z: 25 14.197 2.057 0.483 0.388 0.875 0.583 CA 1.223 25 residues pruned to eliminate duplicates Z: 12 10.423 1.855 0.571 0.575 0.909 0.636 CA 1.103 12 residues pruned to eliminate duplicates Z: 33 17.591 2.032 0.481 0.349 0.844 0.500 CA 1.443 33 residues pruned to eliminate duplicates Z: 29 14.223 1.966 0.353 0.528 0.964 0.500 CA 1.019 29 residues pruned to eliminate duplicates Z: 10 6.858 1.638 0.369 0.392 0.889 0.556 CB 1.285 Z: 23 8.017 1.750 0.242 0.289 0.773 0.364 CB 1.290 23 residues pruned to eliminate duplicates Z: 23 17.996 1.958 0.867 0.476 0.864 0.682 CA 1.245 23 residues pruned to eliminate duplicates Z: 30 19.695 1.974 0.586 0.526 0.931 0.655 CA 1.223 28 residues pruned to eliminate duplicates Z: 16 6.836 1.341 0.719 0.395 0.800 0.533 N 1.069 Z: 6 4.064 1.715 -0.298 0.725 1.000 0.800 C 1.232 Z: 26 10.456 1.803 0.377 0.360 0.840 0.520 CA 1.166 26 residues pruned to eliminate duplicates Z: 7 5.642 1.468 0.580 0.598 0.833 0.500 N 1.085 Z: 25 18.054 1.984 0.583 0.429 0.958 0.625 CA 1.318 25 residues pruned to eliminate duplicates Z: 25 15.781 1.972 0.630 0.393 0.917 0.583 CA 1.224 25 residues pruned to eliminate duplicates Z: 15 13.343 1.816 0.730 0.495 0.929 0.571 CA 1.229 15 residues pruned to eliminate duplicates Z: 68 23.840 1.915 0.511 0.378 0.881 0.493 CA 1.302 68 residues pruned to eliminate duplicates Z: 10 3.720 1.709 -0.063 0.349 0.889 0.667 CA 1.026 10 residues pruned to eliminate duplicates Z: 56 24.643 2.049 0.502 0.420 0.945 0.564 CA 1.241 56 residues pruned to eliminate duplicates Z: 12 5.198 1.636 0.287 0.435 0.818 0.636 CB 0.973 12 residues pruned to eliminate duplicates Z: 48 26.852 2.052 0.559 0.435 0.936 0.511 CA 1.399 14 residues pruned to eliminate duplicates Z: 24 11.447 1.963 0.280 0.364 0.870 0.522 CA 1.264 24 residues pruned to eliminate duplicates Z: 25 12.614 1.741 0.390 0.385 1.000 0.625 CB 1.202 23 residues pruned to eliminate duplicates Z: 12 4.212 1.584 0.297 0.412 0.727 0.364 CA 0.932 12 residues pruned to eliminate duplicates Z: 45 19.517 1.916 0.545 0.408 0.955 0.568 CA 1.147 44 residues pruned to eliminate duplicates Z: 11 3.773 1.602 0.264 0.376 0.800 0.500 CB 0.841 11 residues pruned to eliminate duplicates Z: 25 10.174 1.877 0.233 0.412 0.917 0.542 CA 1.074 25 residues pruned to eliminate duplicates Z: 11 8.273 2.129 0.528 0.350 0.900 0.500 CA 1.051 11 residues pruned to eliminate duplicates Z: 13 6.668 1.697 0.169 0.524 0.833 0.583 CB 1.137 7 residues pruned to eliminate duplicates Z: 12 6.495 1.863 0.265 0.473 0.909 0.727 CA 0.939 12 residues pruned to eliminate duplicates Z: 6 2.649 1.464 0.138 0.571 0.800 0.600 CA 0.829 6 residues pruned to eliminate duplicates Z: 34 13.830 1.710 0.497 0.395 0.909 0.455 CA 1.156 65 residues pruned to eliminate duplicates Z: 6 5.119 1.684 -0.121 0.710 1.000 0.800 C 1.278 Z: 12 10.935 1.653 0.852 0.493 0.909 0.818 CA 1.193 12 residues pruned to eliminate duplicates Z: 26 12.375 1.926 0.484 0.396 0.800 0.480 CA 1.209 26 residues pruned to eliminate duplicates Z: 8 8.201 1.769 0.907 0.373 0.714 0.286 C 1.473 8 residues pruned to eliminate duplicates Z: 9 9.936 1.867 0.520 0.554 0.875 0.625 CA 1.342 9 residues pruned to eliminate duplicates Z: 37 20.392 2.040 0.687 0.370 0.889 0.444 CA 1.277 37 residues pruned to eliminate duplicates Z: 11 5.611 1.819 0.057 0.381 0.900 0.700 CB 1.164 11 residues pruned to eliminate duplicates Z: 20 11.769 1.892 0.562 0.409 0.842 0.632 CA 1.193 20 residues pruned to eliminate duplicates Z: 7 3.151 1.420 0.310 0.347 0.833 0.667 CB 0.979 Z: 10 4.644 1.422 0.561 0.192 1.000 0.444 CB 1.008 Z: 9 7.855 1.850 0.674 0.384 1.000 0.625 CA 1.015 9 residues pruned to eliminate duplicates Z: 69 26.273 2.040 0.538 0.371 0.897 0.544 CA 1.300 69 residues pruned to eliminate duplicates Z: 60 21.796 1.893 0.486 0.390 0.915 0.593 CA 1.239 60 residues pruned to eliminate duplicates Z: 22 13.388 1.886 0.476 0.430 0.952 0.714 CA 1.185 36 residues pruned to eliminate duplicates Z: 12 8.512 2.030 0.548 0.356 0.818 0.364 CA 1.167 12 residues pruned to eliminate duplicates Z: 29 14.963 2.078 0.498 0.398 0.821 0.429 CA 1.232 29 residues pruned to eliminate duplicates Z: 6 2.164 1.529 -0.059 0.434 1.000 0.600 CB 0.720 Z: 49 21.225 2.006 0.495 0.367 0.854 0.562 CA 1.378 50 residues pruned to eliminate duplicates Z: 10 10.688 1.757 0.781 0.610 0.889 0.889 CA 1.154 Z: 78 27.894 2.027 0.530 0.404 0.883 0.571 CA 1.284 78 residues pruned to eliminate duplicates Z: 30 16.165 1.884 0.605 0.375 0.862 0.483 CA 1.317 37 residues pruned to eliminate duplicates Z: 11 15.424 1.903 0.790 0.598 1.000 0.800 CA 1.304 10 residues pruned to eliminate duplicates Z: 21 11.398 1.737 0.520 0.432 0.950 0.400 CA 1.090 21 residues pruned to eliminate duplicates Z: 6 6.061 1.962 0.602 0.276 0.800 0.800 CA 1.390 6 residues pruned to eliminate duplicates Z: 70 24.611 2.006 0.497 0.401 0.884 0.478 CA 1.239 70 residues pruned to eliminate duplicates Z: 7 6.577 1.508 0.373 0.576 1.000 0.500 CA 1.204 Z: 8 5.309 1.921 0.300 0.330 0.857 0.571 CA 1.130 8 residues pruned to eliminate duplicates Z: 14 10.391 1.870 0.256 0.434 1.000 0.615 CB 1.314 14 residues pruned to eliminate duplicates Z: 11 13.119 1.870 0.747 0.556 0.900 0.700 CA 1.336 11 residues pruned to eliminate duplicates Z: 6 6.685 1.856 -0.092 0.814 1.000 0.600 CB 1.350 Z: 11 11.364 1.788 1.171 0.593 0.700 0.600 CA 1.210 11 residues pruned to eliminate duplicates Z: 24 12.310 1.957 0.284 0.330 0.870 0.565 CA 1.415 24 residues pruned to eliminate duplicates Z: 28 17.977 1.998 0.678 0.463 0.926 0.593 CA 1.158 28 residues pruned to eliminate duplicates Z: 22 9.120 1.866 0.449 0.348 0.857 0.619 CA 1.013 22 residues pruned to eliminate duplicates Z: 12 7.095 1.644 0.530 0.391 0.909 0.455 CA 1.050 6 0.696 1.085 0.370 0.665 1.000 0.600 CA 0.180 ? Z: 36 21.112 1.994 0.552 0.414 0.886 0.629 CA 1.423 34 residues pruned to eliminate duplicates Z: 25 12.890 2.052 0.512 0.411 0.833 0.417 CA 1.117 25 residues pruned to eliminate duplicates Z: 9 6.002 1.598 0.061 0.612 0.875 0.625 CB 1.286 9 residues pruned to eliminate duplicates Z: 30 16.810 1.922 0.600 0.404 0.931 0.621 CA 1.206 30 residues pruned to eliminate duplicates Z: 6 4.037 1.587 0.619 0.376 1.000 0.600 CB 0.802 Z: 16 9.905 1.833 0.283 0.478 0.800 0.533 CB 1.389 16 residues pruned to eliminate duplicates Z: 9 7.248 1.913 0.822 0.258 0.875 0.500 CA 1.109 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 28 17.332 2.036 0.572 0.384 0.926 0.444 CA 1.274 28 residues pruned to eliminate duplicates Z: 32 14.776 1.918 0.467 0.412 0.871 0.419 CA 1.187 32 residues pruned to eliminate duplicates Z: 21 14.574 2.001 0.736 0.390 0.900 0.400 CA 1.171 21 residues pruned to eliminate duplicates Z: 60 25.061 2.087 0.590 0.345 0.881 0.458 CA 1.320 60 residues pruned to eliminate duplicates Z: 78 27.794 2.031 0.508 0.407 0.896 0.597 CA 1.272 78 residues pruned to eliminate duplicates Z: 38 17.489 2.005 0.577 0.349 0.919 0.486 CA 1.166 38 residues pruned to eliminate duplicates Z: 71 25.096 2.004 0.476 0.357 0.900 0.500 CA 1.315 50 residues pruned to eliminate duplicates Z: 6 3.151 1.520 0.962 0.466 0.800 0.400 CB 0.612 6 residues pruned to eliminate duplicates Z: 61 24.529 2.005 0.562 0.361 0.933 0.633 CA 1.258 61 residues pruned to eliminate duplicates Z: 20 12.190 1.970 0.654 0.418 0.895 0.684 CA 1.045 20 residues pruned to eliminate duplicates Z: 32 13.013 1.995 0.505 0.357 0.871 0.452 CA 1.043 32 residues pruned to eliminate duplicates Z: 78 25.391 2.030 0.492 0.345 0.870 0.506 CA 1.298 52 residues pruned to eliminate duplicates Z: 8 3.737 1.512 -0.068 0.468 0.857 0.571 CA 1.207 8 residues pruned to eliminate duplicates Z: 69 26.307 2.027 0.461 0.412 0.882 0.529 CA 1.339 59 residues pruned to eliminate duplicates 6 1.997 1.450 0.246 0.411 1.000 0.800 CA 0.542 ? Z: 6 3.034 1.682 0.362 0.356 0.800 0.200 CA 0.865 Z: 6 4.812 1.728 0.687 0.403 0.800 0.600 CA 1.022 6 residues pruned to eliminate duplicates Z: 69 30.241 2.077 0.617 0.427 0.912 0.574 CA 1.293 75 residues pruned to eliminate duplicates Z: 34 21.070 2.052 0.451 0.427 0.909 0.667 CA 1.461 34 residues pruned to eliminate duplicates Z: 64 26.138 2.022 0.585 0.390 0.889 0.508 CA 1.300 64 residues pruned to eliminate duplicates Z: 69 23.390 2.004 0.445 0.339 0.897 0.471 CA 1.301 69 residues pruned to eliminate duplicates Z: 43 22.436 2.064 0.520 0.367 0.905 0.500 CA 1.406 43 residues pruned to eliminate duplicates Z: 42 21.867 2.062 0.399 0.418 0.902 0.561 CA 1.429 42 residues pruned to eliminate duplicates Z: 35 22.420 2.018 0.442 0.390 0.941 0.647 CB 1.579 35 residues pruned to eliminate duplicates Z: 10 7.901 1.941 0.542 0.351 0.889 0.556 CA 1.164 Z: 6 6.000 1.737 0.670 0.448 1.000 0.600 CA 0.976 6 residues pruned to eliminate duplicates Z: 6 3.756 1.722 0.277 0.394 0.800 0.400 CB 1.068 6 residues pruned to eliminate duplicates Z: 54 25.679 2.093 0.517 0.359 0.925 0.528 CA 1.398 21 residues pruned to eliminate duplicates Z: 6 6.186 1.741 1.018 0.290 0.800 0.600 CA 1.246 Z: 6 5.034 1.983 0.490 0.233 0.800 0.400 CA 1.299 7 residues pruned to eliminate duplicates 6 1.480 1.484 0.143 0.392 1.000 0.600 CA 0.437 ? Z: 6 3.727 1.416 1.083 0.476 0.800 0.600 CA 0.723 Z: 6 4.492 1.740 0.701 0.366 1.000 0.400 CA 0.784 6 residues pruned to eliminate duplicates Z: 25 14.514 1.951 0.562 0.358 0.875 0.625 CA 1.295 25 residues pruned to eliminate duplicates Z: 24 15.900 2.013 0.677 0.399 0.957 0.652 CA 1.142 30 residues pruned to eliminate duplicates Z: 6 2.181 1.475 0.267 0.266 0.800 0.400 CA 0.851 6 residues pruned to eliminate duplicates Z: 6 7.686 2.070 0.085 0.715 1.000 0.800 CA 1.261 6 residues pruned to eliminate duplicates Z: 25 15.650 1.945 0.697 0.399 0.958 0.583 CA 1.123 25 residues pruned to eliminate duplicates Z: 34 17.978 1.931 0.639 0.398 0.909 0.606 CA 1.210 34 residues pruned to eliminate duplicates Z: 17 12.251 1.864 0.468 0.458 0.938 0.562 CB 1.245 17 residues pruned to eliminate duplicates Z: 27 10.304 1.669 0.578 0.300 0.846 0.615 CB 1.134 16 residues pruned to eliminate duplicates Z: 6 4.321 1.679 0.662 0.670 0.600 0.600 CA 0.986 6 residues pruned to eliminate duplicates Z: 23 11.648 1.814 0.622 0.313 0.864 0.545 CA 1.202 23 residues pruned to eliminate duplicates Z: 7 5.116 1.806 0.608 0.373 0.667 0.500 CA 1.235 7 residues pruned to eliminate duplicates Z: 25 11.759 1.745 0.501 0.269 0.917 0.583 CA 1.300 25 residues pruned to eliminate duplicates Z: 12 7.104 1.733 0.518 0.288 0.818 0.636 CA 1.263 12 residues pruned to eliminate duplicates Z: 25 11.315 1.763 0.415 0.384 0.875 0.500 CB 1.197 24 residues pruned to eliminate duplicates Z: 7 5.167 1.636 0.827 0.284 0.667 0.333 C 1.350 Z: 6 3.463 1.221 0.362 0.438 1.000 0.600 CB 0.993 Z: 6 5.163 1.988 0.313 0.458 0.800 0.600 CA 1.153 6 residues pruned to eliminate duplicates Z: 9 6.707 2.028 0.349 0.244 1.000 0.375 CA 1.164 9 residues pruned to eliminate duplicates Z: 12 6.211 1.904 0.187 0.292 0.909 0.364 CA 1.150 14 residues pruned to eliminate duplicates Z: 7 5.117 1.706 0.637 0.499 0.833 0.333 CA 0.899 7 residues pruned to eliminate duplicates Z: 9 7.511 1.865 0.624 0.234 0.875 0.625 CA 1.365 13 residues pruned to eliminate duplicates Z: 6 3.147 2.052 0.118 0.212 0.600 0.600 CB 1.436 6 residues pruned to eliminate duplicates Z: 24 14.542 1.991 0.319 0.349 0.957 0.609 CA 1.421 22 residues pruned to eliminate duplicates Z: 6 4.982 1.612 0.572 0.437 1.000 0.600 CA 0.938 6 residues pruned to eliminate duplicates Z: 13 14.439 1.983 0.487 0.555 1.000 0.750 CA 1.339 13 residues pruned to eliminate duplicates Z: 26 11.559 1.864 0.275 0.333 0.880 0.520 CA 1.326 26 residues pruned to eliminate duplicates Z: 23 12.217 1.964 0.383 0.272 0.818 0.591 CA 1.517 23 residues pruned to eliminate duplicates Z: 11 15.292 2.192 0.472 0.517 1.000 0.800 CA 1.473 11 residues pruned to eliminate duplicates Z: 13 13.766 2.108 0.360 0.463 0.917 0.750 CA 1.570 13 residues pruned to eliminate duplicates Z: 57 18.828 1.949 0.465 0.312 0.875 0.536 CA 1.241 57 residues pruned to eliminate duplicates Z: 56 20.287 1.940 0.584 0.320 0.855 0.527 CA 1.270 56 residues pruned to eliminate duplicates Z: 26 17.478 2.001 0.749 0.358 0.840 0.600 CA 1.386 26 residues pruned to eliminate duplicates Z: 126 37.037 1.975 0.605 0.372 0.912 0.544 CA 1.315 151 residues pruned to eliminate duplicates Z: 7 3.017 1.581 0.527 0.382 0.833 0.500 CB 0.695 7 residues pruned to eliminate duplicates Z: 66 31.683 2.072 0.579 0.410 0.938 0.615 CA 1.407 66 residues pruned to eliminate duplicates Z: 40 18.620 2.004 0.533 0.393 0.923 0.538 CA 1.178 40 residues pruned to eliminate duplicates Z: 105 34.633 1.993 0.585 0.389 0.885 0.548 CA 1.367 107 residues pruned to eliminate duplicates Z: 6 8.129 1.885 0.883 0.300 1.000 0.400 CA 1.281 5 residues pruned to eliminate duplicates Z: 6 5.578 1.514 0.810 0.439 1.000 0.800 CA 0.969 Z: 6 6.648 1.538 0.665 0.488 1.000 0.600 N 1.175 6 residues pruned to eliminate duplicates Z: 11 4.414 1.726 0.336 0.203 0.800 0.400 CB 1.076 11 residues pruned to eliminate duplicates Z: 24 18.205 1.974 0.690 0.509 0.957 0.739 CA 1.179 24 residues pruned to eliminate duplicates Z: 11 5.336 1.684 0.414 0.173 0.900 0.500 CA 1.171 11 residues pruned to eliminate duplicates Z: 26 20.355 1.968 0.739 0.431 0.920 0.520 CA 1.389 26 residues pruned to eliminate duplicates Z: 30 17.486 2.004 0.549 0.414 0.828 0.483 CA 1.382 30 residues pruned to eliminate duplicates Z: 29 21.682 2.027 0.644 0.443 0.929 0.679 CA 1.405 35 residues pruned to eliminate duplicates Z: 26 20.862 1.966 0.812 0.434 0.960 0.640 CA 1.306 26 residues pruned to eliminate duplicates Z: 25 17.518 2.027 0.526 0.420 0.875 0.542 CA 1.436 25 residues pruned to eliminate duplicates Z: 29 14.724 1.936 0.501 0.391 0.857 0.536 CA 1.254 29 residues pruned to eliminate duplicates Z: 25 21.357 1.983 0.814 0.480 0.917 0.667 CA 1.348 25 residues pruned to eliminate duplicates Z: 28 17.568 2.060 0.487 0.425 0.889 0.667 CA 1.343 28 residues pruned to eliminate duplicates Z: 29 18.310 1.854 0.553 0.421 0.964 0.607 CA 1.353 29 residues pruned to eliminate duplicates Z: 27 20.550 2.028 0.688 0.461 0.885 0.615 CA 1.385 27 residues pruned to eliminate duplicates Z: 16 13.033 2.038 0.532 0.503 0.867 0.600 CA 1.239 16 residues pruned to eliminate duplicates Z: 57 23.128 1.892 0.567 0.377 0.893 0.464 CB 1.331 57 residues pruned to eliminate duplicates Z: 39 15.212 1.884 0.448 0.342 0.842 0.447 CB 1.276 39 residues pruned to eliminate duplicates Z: 15 6.351 1.793 0.383 0.324 0.857 0.357 CA 0.969 15 residues pruned to eliminate duplicates Z: 30 15.915 1.884 0.356 0.459 0.897 0.448 CB 1.346 30 residues pruned to eliminate duplicates Z: 40 18.107 1.927 0.472 0.367 0.846 0.590 CA 1.393 40 residues pruned to eliminate duplicates Z: 33 14.080 1.895 0.428 0.360 0.812 0.500 CA 1.316 33 residues pruned to eliminate duplicates Z: 24 14.416 1.869 0.542 0.377 0.870 0.478 CB 1.367 31 residues pruned to eliminate duplicates Z: 6 3.183 1.502 0.492 0.427 0.600 0.400 O 1.142 6 residues pruned to eliminate duplicates Z: 7 3.562 1.648 0.155 0.234 0.833 0.500 N 1.250 7 residues pruned to eliminate duplicates Z: 53 21.260 2.014 0.602 0.353 0.885 0.519 CA 1.211 53 residues pruned to eliminate duplicates Z: 42 16.886 2.031 0.535 0.292 0.902 0.512 CA 1.183 42 residues pruned to eliminate duplicates Z: 50 22.660 1.987 0.631 0.339 0.918 0.510 CA 1.297 50 residues pruned to eliminate duplicates Z: 6 3.219 1.532 0.424 0.285 1.000 0.200 CA 0.841 6 residues pruned to eliminate duplicates Z: 82 28.156 2.006 0.590 0.381 0.901 0.531 CA 1.235 82 residues pruned to eliminate duplicates Z: 34 15.431 2.028 0.627 0.375 0.879 0.485 CA 1.059 34 residues pruned to eliminate duplicates Z: 27 13.952 1.978 0.579 0.356 0.885 0.500 CA 1.157 27 residues pruned to eliminate duplicates Z: 75 22.586 1.992 0.450 0.331 0.851 0.473 CA 1.285 73 residues pruned to eliminate duplicates Z: 6 2.690 1.555 0.384 0.402 1.000 0.600 CB 0.620 6 residues pruned to eliminate duplicates Z: 81 28.262 2.026 0.510 0.378 0.900 0.475 CA 1.307 81 residues pruned to eliminate duplicates Z: 51 23.804 2.054 0.692 0.361 0.920 0.560 CA 1.223 51 residues pruned to eliminate duplicates Z: 49 20.643 2.003 0.632 0.334 0.896 0.500 CA 1.219 49 residues pruned to eliminate duplicates Z: 14 10.229 1.883 0.617 0.320 0.923 0.692 CA 1.231 14 residues pruned to eliminate duplicates Z: 49 24.381 2.057 0.679 0.398 0.896 0.521 CA 1.267 49 residues pruned to eliminate duplicates Z: 14 8.904 1.818 0.250 0.404 0.923 0.615 CB 1.302 14 residues pruned to eliminate duplicates Z: 27 15.923 2.022 0.626 0.382 0.923 0.577 CA 1.166 27 residues pruned to eliminate duplicates Z: 33 13.779 1.931 0.444 0.320 0.844 0.438 CA 1.262 33 residues pruned to eliminate duplicates Z: 64 28.016 2.048 0.678 0.403 0.889 0.571 CA 1.280 64 residues pruned to eliminate duplicates Z: 53 20.662 1.966 0.577 0.379 0.865 0.596 CA 1.214 53 residues pruned to eliminate duplicates Z: 32 10.017 1.800 0.429 0.282 0.806 0.387 CA 1.109 32 residues pruned to eliminate duplicates Z: 46 20.278 1.963 0.646 0.373 0.867 0.533 CA 1.235 46 residues pruned to eliminate duplicates Z: 38 17.048 1.963 0.498 0.299 0.865 0.486 CA 1.379 38 residues pruned to eliminate duplicates Z: 41 26.103 2.085 0.617 0.427 0.900 0.475 CA 1.467 41 residues pruned to eliminate duplicates Z: 83 30.237 2.048 0.631 0.391 0.878 0.549 CA 1.277 83 residues pruned to eliminate duplicates Z: 41 19.484 2.051 0.473 0.368 0.850 0.475 CB 1.383 41 residues pruned to eliminate duplicates Z: 43 23.551 2.077 0.579 0.407 0.929 0.571 CA 1.316 43 residues pruned to eliminate duplicates Z: 42 26.202 2.101 0.539 0.445 0.927 0.610 CA 1.446 42 residues pruned to eliminate duplicates Z: 34 22.016 2.079 0.663 0.431 0.909 0.455 CA 1.310 34 residues pruned to eliminate duplicates Z: 81 30.322 2.051 0.550 0.409 0.913 0.550 CA 1.286 81 residues pruned to eliminate duplicates Z: 42 23.439 2.096 0.450 0.426 0.927 0.561 CA 1.404 42 residues pruned to eliminate duplicates Z: 55 25.663 2.008 0.657 0.358 0.889 0.500 CA 1.376 55 residues pruned to eliminate duplicates Z: 44 29.294 2.056 0.788 0.419 0.884 0.558 CA 1.496 44 residues pruned to eliminate duplicates Z: 59 26.610 2.040 0.608 0.409 0.879 0.569 CA 1.333 59 residues pruned to eliminate duplicates Z: 34 25.185 2.129 0.695 0.448 0.909 0.576 CA 1.410 34 residues pruned to eliminate duplicates Z: 46 18.555 1.949 0.539 0.379 0.911 0.556 CA 1.152 46 residues pruned to eliminate duplicates Z: 34 23.721 2.108 0.639 0.490 0.879 0.636 CA 1.375 34 residues pruned to eliminate duplicates Z: 59 27.289 1.973 0.649 0.417 0.897 0.621 CA 1.340 59 residues pruned to eliminate duplicates Z: 46 25.245 1.991 0.577 0.449 0.867 0.467 CA 1.456 46 residues pruned to eliminate duplicates Z: 34 26.167 2.076 0.853 0.432 0.939 0.455 CA 1.352 34 residues pruned to eliminate duplicates Z: 26 18.952 2.052 0.615 0.437 0.960 0.680 CA 1.271 26 residues pruned to eliminate duplicates Z: 24 20.760 2.124 0.700 0.422 0.957 0.609 CA 1.360 24 residues pruned to eliminate duplicates Z: 24 20.371 2.097 0.680 0.449 0.957 0.609 CA 1.328 24 residues pruned to eliminate duplicates Z: 42 21.186 2.066 0.547 0.433 0.805 0.561 CA 1.379 42 residues pruned to eliminate duplicates Z: 25 18.102 2.120 0.630 0.463 0.875 0.667 CA 1.269 25 residues pruned to eliminate duplicates Z: 27 18.135 2.100 0.655 0.391 0.923 0.538 CA 1.244 27 residues pruned to eliminate duplicates Z: 67 28.498 2.028 0.559 0.397 0.879 0.530 CA 1.407 67 residues pruned to eliminate duplicates Z: 18 16.342 1.997 0.837 0.408 0.941 0.412 CA 1.264 18 residues pruned to eliminate duplicates Z: 23 21.210 2.124 0.781 0.439 0.955 0.455 CA 1.334 23 residues pruned to eliminate duplicates Z: 47 27.101 2.055 0.601 0.436 0.935 0.609 CA 1.388 47 residues pruned to eliminate duplicates Z: 23 20.464 2.164 0.603 0.437 0.909 0.591 CA 1.477 23 residues pruned to eliminate duplicates Z: 33 22.464 2.080 0.725 0.418 0.875 0.531 CA 1.378 33 residues pruned to eliminate duplicates Z: 25 15.659 2.016 0.669 0.390 0.875 0.458 CA 1.220 25 residues pruned to eliminate duplicates Z: 70 23.100 1.961 0.507 0.367 0.841 0.522 CA 1.291 70 residues pruned to eliminate duplicates Z: 25 16.655 2.083 0.614 0.395 0.917 0.458 CA 1.232 25 residues pruned to eliminate duplicates Z: 32 22.028 2.151 0.705 0.429 0.903 0.548 CA 1.286 32 residues pruned to eliminate duplicates Z: 7 9.076 1.910 0.677 0.564 0.833 0.500 CA 1.304 Z: 9 9.496 1.725 0.891 0.501 0.875 0.625 CB 1.175 6 residues pruned to eliminate duplicates Z: 7 6.532 1.678 0.788 0.532 0.833 0.833 CB 1.034 6 residues pruned to eliminate duplicates Z: 6 6.143 1.669 0.377 0.751 1.000 0.800 CB 0.956 6 residues pruned to eliminate duplicates Z: 68 26.940 1.948 0.565 0.399 0.955 0.612 CA 1.256 79 residues pruned to eliminate duplicates Z: 32 15.696 1.960 0.595 0.376 0.903 0.548 CA 1.140 32 residues pruned to eliminate duplicates Z: 26 15.285 2.010 0.443 0.376 0.960 0.680 CA 1.253 Z: 6 4.739 1.806 0.241 0.451 1.000 0.800 CA 0.994 6 residues pruned to eliminate duplicates Z: 25 17.876 1.898 0.599 0.458 0.958 0.542 CA 1.309 25 residues pruned to eliminate duplicates Z: 40 18.922 1.935 0.447 0.378 0.897 0.564 CB 1.375 40 residues pruned to eliminate duplicates Z: 40 22.672 1.926 0.589 0.438 0.949 0.615 CA 1.333 40 residues pruned to eliminate duplicates Z: 41 24.167 1.936 0.613 0.431 0.925 0.550 CB 1.421 41 residues pruned to eliminate duplicates Z: 42 17.834 1.885 0.471 0.379 0.854 0.463 CB 1.339 42 residues pruned to eliminate duplicates Z: 33 19.439 1.939 0.596 0.364 0.938 0.562 CA 1.371 33 residues pruned to eliminate duplicates Z: 37 20.726 1.918 0.581 0.427 0.917 0.667 CA 1.340 37 residues pruned to eliminate duplicates Z: 32 17.029 1.899 0.564 0.344 0.903 0.484 CA 1.351 32 residues pruned to eliminate duplicates Z: 36 18.835 1.829 0.688 0.399 0.943 0.600 CA 1.216 36 residues pruned to eliminate duplicates Z: 16 9.123 1.743 0.318 0.497 0.933 0.400 CA 1.102 16 residues pruned to eliminate duplicates Z: 25 14.597 1.934 0.496 0.347 0.833 0.583 CA 1.459 25 residues pruned to eliminate duplicates Z: 24 13.181 1.883 0.394 0.322 0.957 0.391 CB 1.331 24 residues pruned to eliminate duplicates Z: 24 15.843 1.891 0.454 0.412 0.957 0.609 CB 1.378 24 residues pruned to eliminate duplicates Z: 32 17.851 1.919 0.383 0.403 0.935 0.581 CA 1.431 32 residues pruned to eliminate duplicates Z: 62 26.502 1.942 0.490 0.419 0.918 0.590 CA 1.390 62 residues pruned to eliminate duplicates Z: 26 17.374 1.843 0.570 0.464 0.880 0.600 CA 1.415 26 residues pruned to eliminate duplicates Z: 26 15.560 1.891 0.414 0.395 0.920 0.680 CB 1.413 26 residues pruned to eliminate duplicates Z: 42 15.310 1.856 0.378 0.359 0.854 0.561 CB 1.275 42 residues pruned to eliminate duplicates Z: 31 18.879 1.892 0.469 0.399 0.967 0.467 CB 1.427 31 residues pruned to eliminate duplicates Z: 33 18.745 1.908 0.425 0.433 0.875 0.625 CB 1.494 33 residues pruned to eliminate duplicates Z: 14 10.393 1.922 0.579 0.366 0.769 0.538 CA 1.426 14 residues pruned to eliminate duplicates Z: 32 17.090 1.870 0.466 0.386 0.935 0.419 CB 1.351 32 residues pruned to eliminate duplicates Z: 54 23.891 1.979 0.457 0.411 0.906 0.491 CA 1.380 54 residues pruned to eliminate duplicates Z: 14 15.127 1.997 0.474 0.480 0.923 0.846 CA 1.575 14 residues pruned to eliminate duplicates Z: 16 16.874 1.960 0.588 0.530 0.867 0.733 CB 1.568 16 residues pruned to eliminate duplicates Z: 31 16.419 1.910 0.386 0.434 0.833 0.467 CB 1.455 31 residues pruned to eliminate duplicates Z: 76 30.861 1.973 0.525 0.429 0.920 0.547 CA 1.385 76 residues pruned to eliminate duplicates Z: 24 13.152 1.880 0.570 0.357 0.870 0.435 CA 1.246 24 residues pruned to eliminate duplicates Z: 45 20.755 1.971 0.348 0.417 0.909 0.523 CB 1.413 45 residues pruned to eliminate duplicates Z: 53 23.580 2.003 0.510 0.408 0.846 0.577 CA 1.407 53 residues pruned to eliminate duplicates Z: 46 21.130 2.003 0.461 0.399 0.867 0.533 CA 1.381 46 residues pruned to eliminate duplicates Z: 31 16.299 1.896 0.435 0.463 0.833 0.533 CA 1.362 31 residues pruned to eliminate duplicates Z: 49 21.509 1.883 0.486 0.371 0.958 0.542 CB 1.329 49 residues pruned to eliminate duplicates Z: 45 25.700 2.029 0.485 0.420 0.955 0.455 CA 1.463 45 residues pruned to eliminate duplicates Z: 41 17.809 1.929 0.379 0.378 0.875 0.550 CB 1.377 29 residues pruned to eliminate duplicates Z: 6 3.940 1.667 0.159 0.319 1.000 1.000 CB 1.113 6 residues pruned to eliminate duplicates Z: 19 9.197 1.795 0.336 0.427 0.889 0.556 CB 1.097 19 residues pruned to eliminate duplicates Z: 39 17.397 1.878 0.477 0.390 0.895 0.632 CB 1.278 39 residues pruned to eliminate duplicates Z: 36 19.860 2.025 0.460 0.414 0.914 0.514 CA 1.359 36 residues pruned to eliminate duplicates Z: 37 23.028 1.996 0.509 0.445 0.944 0.528 CA 1.427 37 residues pruned to eliminate duplicates Z: 53 25.909 1.949 0.566 0.398 0.923 0.558 CA 1.419 53 residues pruned to eliminate duplicates Z: 37 20.805 2.028 0.488 0.452 0.861 0.556 CA 1.402 37 residues pruned to eliminate duplicates Z: 36 21.107 1.974 0.502 0.445 0.886 0.543 CA 1.438 36 residues pruned to eliminate duplicates Z: 53 25.506 1.963 0.535 0.428 0.904 0.538 CA 1.399 53 residues pruned to eliminate duplicates Z: 38 21.908 1.965 0.643 0.425 0.892 0.541 CA 1.352 38 residues pruned to eliminate duplicates Z: 28 19.406 2.110 0.616 0.465 0.815 0.630 CA 1.392 28 residues pruned to eliminate duplicates Z: 27 21.111 2.111 0.525 0.494 0.923 0.615 CA 1.402 27 residues pruned to eliminate duplicates Z: 27 16.626 2.059 0.667 0.410 0.846 0.538 CA 1.234 27 residues pruned to eliminate duplicates Z: 53 25.779 2.007 0.517 0.433 0.904 0.481 CA 1.392 53 residues pruned to eliminate duplicates Z: 29 18.038 2.089 0.582 0.414 0.893 0.393 CA 1.263 29 residues pruned to eliminate duplicates Z: 27 19.710 2.162 0.547 0.445 0.885 0.500 CA 1.383 27 residues pruned to eliminate duplicates Z: 28 19.054 2.098 0.675 0.446 0.889 0.481 CA 1.241 28 residues pruned to eliminate duplicates Z: 28 19.011 2.118 0.529 0.423 0.852 0.593 CA 1.437 28 residues pruned to eliminate duplicates Z: 22 14.735 2.061 0.516 0.400 0.857 0.429 CA 1.334 22 residues pruned to eliminate duplicates Z: 30 20.661 2.010 0.682 0.439 0.931 0.552 CA 1.299 30 residues pruned to eliminate duplicates Z: 19 14.423 2.048 0.320 0.401 1.000 0.444 CA 1.396 19 residues pruned to eliminate duplicates Z: 28 22.410 2.085 0.641 0.447 0.926 0.519 CA 1.439 28 residues pruned to eliminate duplicates Z: 20 13.988 2.033 0.415 0.418 0.842 0.579 CA 1.443 20 residues pruned to eliminate duplicates Z: 28 17.631 2.080 0.554 0.444 0.852 0.593 CA 1.305 28 residues pruned to eliminate duplicates Z: 27 18.405 2.099 0.583 0.441 0.885 0.462 CA 1.305 27 residues pruned to eliminate duplicates Z: 29 16.865 1.999 0.611 0.448 0.857 0.500 CA 1.219 29 residues pruned to eliminate duplicates Z: 23 12.757 1.951 0.399 0.290 0.955 0.545 CA 1.321 23 residues pruned to eliminate duplicates Z: 27 19.413 2.168 0.486 0.453 0.885 0.654 CA 1.402 27 residues pruned to eliminate duplicates Z: 29 18.919 2.058 0.609 0.447 0.857 0.571 CA 1.331 29 residues pruned to eliminate duplicates Z: 27 21.232 2.100 0.696 0.464 0.923 0.538 CA 1.314 27 residues pruned to eliminate duplicates Z: 26 20.284 2.148 0.591 0.490 0.880 0.480 CA 1.362 26 residues pruned to eliminate duplicates Z: 8 11.792 1.844 0.808 0.602 0.857 0.857 CA 1.415 386 residues left after pruning, divided into chains as follows: A: 6 B: 78 C: 22 D: 68 E: 7 F: 25 G: 48 H: 57 I: 75 CC for partial structure against native data = 32.92 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.528, Connect. = 0.710 for dens.mod. cycle 1 = 0.300, Contrast = 0.597, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.731, Connect. = 0.763 for dens.mod. cycle 3 = 0.300, Contrast = 0.743, Connect. = 0.765 for dens.mod. cycle 4 = 0.300, Contrast = 0.755, Connect. = 0.767 for dens.mod. cycle 5 = 0.300, Contrast = 0.758, Connect. = 0.769 for dens.mod. cycle 6 = 0.300, Contrast = 0.763, Connect. = 0.771 for dens.mod. cycle 7 = 0.300, Contrast = 0.764, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.766, Connect. = 0.773 for dens.mod. cycle 9 = 0.300, Contrast = 0.766, Connect. = 0.774 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.65 - 3.66 - 3.18 - 2.88 - 2.67 - 2.51 - 2.38 - 2.27 - 2.18 - 2.11 0.714 0.744 0.716 0.658 0.623 0.553 0.471 0.431 0.433 0.391 0.827 0.851 0.831 0.761 0.710 0.623 0.525 0.476 0.478 0.433 N 3453 3464 3462 3494 3422 3435 3472 3646 3497 3100 Estimated mean FOM = 0.574 Pseudo-free CC = 61.62 % TimeTaking 144.58