null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:29:02 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-noncs/2opk-2.1-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2opk-2.1-parrot-noncs/2opk-2.1-parrot-noncs.ins Phases from ./2opk-2.1-parrot-noncs/2opk-2.1-parrot-noncs.phi Native data from ./2opk-2.1-parrot-noncs/2opk-2.1-parrot-noncs.hkl Listing output to ./2opk-2.1-parrot-noncs/2opk-2.1-parrot-noncs.lst Phases output to ./2opk-2.1-parrot-noncs/2opk-2.1-parrot-noncs.phs Poly-Ala trace output to ./2opk-2.1-parrot-noncs/2opk-2.1-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 43 21 2 Allowed origin shift code: 9 34445 Reflections read from file ./2opk-2.1-parrot-noncs/2opk-2.1-parrot-noncs.phi 34445 Reflections read from file ./2opk-2.1-parrot-noncs/2opk-2.1-parrot-noncs.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 ?? ** = 0.230, Contrast = 0.063, Connect. = 0.525 for dens.mod. cycle 1 = 0.261, Contrast = 0.184, Connect. = 0.558 for dens.mod. cycle 2 = 0.284, Contrast = 0.385, Connect. = 0.670 for dens.mod. cycle 3 = 0.298, Contrast = 0.503, Connect. = 0.711 for dens.mod. cycle 4 = 0.300, Contrast = 0.566, Connect. = 0.730 for dens.mod. cycle 5 = 0.300, Contrast = 0.613, Connect. = 0.742 for dens.mod. cycle 6 = 0.300, Contrast = 0.641, Connect. = 0.751 for dens.mod. cycle 7 = 0.300, Contrast = 0.659, Connect. = 0.756 for dens.mod. cycle 8 = 0.300, Contrast = 0.670, Connect. = 0.760 for dens.mod. cycle 9 = 0.300, Contrast = 0.679, Connect. = 0.763 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 447 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 28 15.087 1.764 0.673 0.429 0.963 0.556 CB 1.100 B: 7 4.442 1.787 0.419 0.421 0.667 0.333 N 1.165 C: 19 9.890 1.720 0.514 0.496 0.889 0.444 CB 1.012 D: 9 3.229 1.639 0.495 0.536 0.750 0.625 CB 0.599 E: 6 7.660 1.826 0.977 0.730 1.000 1.000 CB 0.771 6 residues pruned to eliminate duplicates F: 9 7.031 1.743 0.584 0.489 0.875 0.625 CB 1.040 3 residues pruned to eliminate duplicates G: 20 12.956 1.797 0.783 0.384 0.947 0.368 CB 1.108 H: 18 15.650 1.858 0.626 0.462 0.941 0.647 CB 1.387 16 residues pruned to eliminate duplicates I: 9 7.334 1.801 0.549 0.481 1.000 0.625 CA 0.947 J: 9 2.617 1.564 0.408 0.259 0.750 0.500 CB 0.739 K: 8 4.061 1.531 0.575 0.526 0.714 0.714 N 0.868 8 residues pruned to eliminate duplicates L: 9 10.137 1.683 0.704 0.682 1.000 0.750 CB 1.057 M: 6 7.408 1.673 0.751 0.670 1.000 0.600 CB 0.967 2 residues pruned to eliminate duplicates N: 24 16.480 1.824 0.754 0.439 0.957 0.391 CA 1.196 7 residues pruned to eliminate duplicates O: 13 14.662 1.966 0.774 0.492 0.917 0.667 CB 1.335 6 residues pruned to eliminate duplicates P: 13 9.909 1.698 0.748 0.433 0.917 0.417 CA 1.127 13 residues pruned to eliminate duplicates Q: 11 8.447 1.785 0.645 0.581 0.900 0.700 CB 0.935 4 residues pruned to eliminate duplicates R: 6 3.437 1.703 0.460 0.595 0.800 0.800 CB 0.706 6 residues pruned to eliminate duplicates S: 14 7.703 1.844 0.422 0.382 0.846 0.615 CA 1.092 T: 10 6.799 1.612 0.684 0.548 0.889 0.556 CB 0.896 U: 7 6.083 1.737 0.374 0.630 1.000 0.833 CB 0.921 7 residues pruned to eliminate duplicates V: 13 12.184 1.890 0.771 0.422 0.917 0.417 CA 1.244 W: 13 6.637 1.631 0.226 0.325 0.917 0.500 CB 1.267 X: 6 2.999 1.551 0.172 0.422 0.800 0.600 CA 1.000 Y: 7 16.176 1.788 1.549 0.785 1.000 1.000 CA 1.128 7 residues pruned to eliminate duplicates Z: 7 8.503 1.903 0.579 0.628 0.833 0.667 CB 1.229 7 residues pruned to eliminate duplicates Z: 9 4.706 1.663 0.164 0.200 0.875 0.500 CB 1.403 Z: 14 7.813 1.777 0.569 0.311 0.769 0.538 CB 1.245 8 residues pruned to eliminate duplicates Z: 24 14.059 1.809 0.809 0.412 0.913 0.565 CA 1.076 24 residues pruned to eliminate duplicates Z: 14 9.880 1.799 0.586 0.418 0.923 0.538 CA 1.134 14 residues pruned to eliminate duplicates Z: 8 5.384 1.752 0.340 0.441 0.714 0.571 CA 1.290 8 residues pruned to eliminate duplicates Z: 25 14.016 1.842 0.595 0.331 0.917 0.583 CB 1.278 Z: 10 9.542 1.710 0.624 0.474 0.889 0.444 CB 1.323 Z: 7 6.924 1.699 0.803 0.542 0.833 0.667 CB 1.062 Z: 29 13.958 1.723 1.043 0.388 0.857 0.571 CB 0.984 29 residues pruned to eliminate duplicates Z: 12 5.419 1.626 0.412 0.370 0.818 0.455 CA 0.999 Z: 8 11.454 1.672 1.062 0.578 0.857 0.714 CA 1.359 Z: 8 6.090 1.659 0.620 0.622 0.857 0.857 CB 0.890 Z: 6 7.846 1.533 0.699 0.748 1.000 0.800 CA 1.079 Z: 12 6.146 1.710 0.490 0.349 0.818 0.636 CB 1.046 Z: 11 18.777 1.948 1.315 0.482 1.000 0.800 CA 1.342 13 residues pruned to eliminate duplicates Z: 7 4.587 1.521 0.199 0.449 1.000 0.500 CB 1.081 7 residues pruned to eliminate duplicates Z: 8 9.704 1.665 0.959 0.696 0.857 0.857 CB 1.097 Z: 7 14.254 1.959 1.035 0.747 1.000 1.000 CA 1.170 Z: 26 13.404 1.771 0.839 0.367 0.880 0.400 CA 1.078 26 residues pruned to eliminate duplicates Z: 9 6.802 1.647 0.391 0.427 0.875 0.375 CA 1.294 Z: 10 5.298 1.513 0.020 0.732 0.889 0.667 N 1.045 Z: 8 10.987 1.956 0.979 0.427 0.857 0.857 CB 1.350 4 residues pruned to eliminate duplicates Z: 11 8.021 1.902 0.351 0.403 0.900 0.600 CB 1.214 Z: 6 5.676 1.702 0.417 0.609 0.800 0.800 CA 1.186 Z: 11 6.771 1.838 0.264 0.362 0.800 0.400 CB 1.336 9 residues pruned to eliminate duplicates Z: 7 3.743 1.344 0.031 0.631 0.833 0.500 O 1.170 Z: 11 10.192 1.673 0.891 0.566 0.800 0.800 CB 1.194 11 residues pruned to eliminate duplicates Z: 9 9.497 1.694 0.729 0.428 0.875 0.625 CB 1.412 12 residues pruned to eliminate duplicates Z: 9 11.411 1.849 0.594 0.557 1.000 0.750 CA 1.295 9 residues pruned to eliminate duplicates Z: 12 6.184 1.435 0.565 0.408 0.909 0.545 N 1.005 Z: 34 13.073 1.753 0.460 0.330 0.848 0.455 CB 1.262 32 residues pruned to eliminate duplicates Z: 12 8.398 1.665 0.820 0.284 0.818 0.364 CA 1.302 12 residues pruned to eliminate duplicates Z: 23 11.553 1.702 0.597 0.533 0.864 0.636 CB 1.016 22 residues pruned to eliminate duplicates Z: 14 11.389 1.801 1.048 0.388 0.923 0.462 CA 1.044 13 residues pruned to eliminate duplicates Z: 24 7.802 1.731 0.640 0.432 0.826 0.609 CB 0.744 18 residues pruned to eliminate duplicates Z: 17 9.794 1.814 0.726 0.339 0.812 0.375 CB 1.148 17 residues pruned to eliminate duplicates Z: 16 9.703 1.882 0.230 0.357 0.933 0.467 CB 1.354 11 residues pruned to eliminate duplicates Z: 6 7.439 1.746 0.552 0.826 0.800 0.400 CA 1.157 9 residues pruned to eliminate duplicates Z: 18 14.569 1.932 0.718 0.372 0.882 0.588 CA 1.384 18 residues pruned to eliminate duplicates Z: 9 10.740 1.833 0.980 0.632 1.000 0.625 CA 0.924 8 residues pruned to eliminate duplicates Z: 9 16.308 1.608 1.273 0.649 1.000 0.875 O 1.373 8 residues pruned to eliminate duplicates Z: 7 5.329 1.618 0.507 0.629 0.833 0.667 CB 0.948 7 residues pruned to eliminate duplicates Z: 20 7.872 1.596 0.543 0.357 0.789 0.474 CA 1.084 20 residues pruned to eliminate duplicates Z: 10 6.284 1.537 0.492 0.441 0.889 0.667 CB 1.093 Z: 11 5.970 1.601 0.360 0.536 0.700 0.400 CB 1.196 4 residues pruned to eliminate duplicates Z: 8 3.933 1.526 0.107 0.212 1.000 0.429 CB 1.236 8 residues pruned to eliminate duplicates Z: 8 5.058 1.532 0.247 0.550 0.857 0.429 CB 1.112 8 residues pruned to eliminate duplicates Z: 6 10.886 1.953 0.718 0.609 0.800 0.600 CA 1.635 Z: 24 12.014 1.773 0.300 0.433 0.913 0.522 CB 1.276 24 residues pruned to eliminate duplicates Z: 24 11.933 1.769 0.702 0.349 0.826 0.478 CB 1.178 32 residues pruned to eliminate duplicates Z: 7 7.705 1.386 1.393 0.542 1.000 0.833 N 0.910 Z: 13 4.912 1.533 0.392 0.298 0.667 0.500 CB 1.249 11 residues pruned to eliminate duplicates 6 1.028 1.400 -0.113 0.550 1.000 0.800 CB 0.353 ? Z: 23 15.269 1.883 0.602 0.379 0.909 0.636 CA 1.350 23 residues pruned to eliminate duplicates Z: 13 8.076 1.801 0.367 0.435 0.917 0.667 CA 1.106 14 residues pruned to eliminate duplicates Z: 9 4.364 1.537 0.517 0.251 0.875 0.625 CA 1.007 Z: 30 10.704 1.718 0.441 0.338 0.862 0.552 CA 1.112 25 residues pruned to eliminate duplicates Z: 8 3.810 1.569 0.340 0.530 0.714 0.429 N 0.931 8 residues pruned to eliminate duplicates Z: 20 8.927 1.557 0.640 0.387 0.895 0.368 CB 1.011 12 residues pruned to eliminate duplicates Z: 11 12.589 1.857 0.759 0.407 0.900 0.600 CB 1.493 11 residues pruned to eliminate duplicates Z: 8 6.274 1.567 0.544 0.348 1.000 0.714 CB 1.156 8 residues pruned to eliminate duplicates Z: 10 7.142 1.558 0.307 0.523 1.000 0.333 CB 1.143 6 residues pruned to eliminate duplicates Z: 7 4.541 1.540 0.099 0.525 1.000 0.833 CA 1.068 Z: 7 9.089 1.873 0.568 0.595 1.000 0.833 CA 1.154 7 residues pruned to eliminate duplicates Z: 15 13.010 1.783 0.823 0.530 0.929 0.643 CB 1.118 15 residues pruned to eliminate duplicates Z: 9 8.468 1.744 0.530 0.561 1.000 0.875 CA 1.058 8 residues pruned to eliminate duplicates Z: 21 13.297 1.612 0.723 0.477 0.950 0.600 CB 1.153 21 residues pruned to eliminate duplicates Z: 13 11.918 1.887 0.996 0.423 0.833 0.583 CB 1.188 13 residues pruned to eliminate duplicates Z: 19 9.623 1.759 0.601 0.404 0.944 0.389 CB 0.943 19 residues pruned to eliminate duplicates Z: 10 5.940 1.731 0.591 0.289 0.778 0.556 CA 1.172 Z: 25 16.595 1.831 0.818 0.458 0.917 0.542 CA 1.159 10 residues pruned to eliminate duplicates Z: 20 10.827 1.683 0.779 0.543 0.895 0.526 CB 0.889 20 residues pruned to eliminate duplicates Z: 6 3.668 1.505 0.381 0.434 0.800 0.600 CB 1.056 Z: 11 8.825 1.683 0.544 0.502 0.900 0.600 CB 1.191 11 residues pruned to eliminate duplicates Z: 31 15.169 1.819 0.738 0.395 0.833 0.433 CB 1.175 31 residues pruned to eliminate duplicates Z: 12 6.249 1.782 0.223 0.400 0.909 0.636 CA 1.056 12 residues pruned to eliminate duplicates Z: 7 7.351 1.837 0.367 0.676 1.000 0.500 CA 1.017 7 residues pruned to eliminate duplicates Z: 6 3.696 1.457 -0.138 0.757 1.000 0.600 CB 1.047 7 residues pruned to eliminate duplicates Z: 9 4.237 1.480 0.511 0.513 0.875 0.750 CB 0.756 9 residues pruned to eliminate duplicates Z: 8 2.554 1.554 -0.065 0.502 0.714 0.286 CB 0.929 Z: 13 3.419 1.476 0.335 0.207 0.917 0.417 CB 0.772 Z: 7 9.904 1.710 0.378 0.768 1.000 1.000 CB 1.353 7 residues pruned to eliminate duplicates Z: 17 12.637 1.803 0.749 0.470 1.000 0.500 CB 1.033 20 residues pruned to eliminate duplicates Z: 8 5.881 1.530 0.741 0.619 0.857 0.571 CB 0.870 Z: 14 10.951 1.618 0.655 0.566 1.000 0.692 CA 1.064 14 residues pruned to eliminate duplicates Z: 6 2.871 1.730 -0.262 0.649 0.800 0.800 CB 1.094 Z: 8 8.557 1.764 0.987 0.546 0.857 0.714 CB 1.030 Z: 7 4.082 1.342 0.226 0.477 1.000 0.667 C 1.037 7 1.818 1.435 0.278 0.249 0.667 0.333 N 0.810 ? Z: 15 7.439 1.871 0.428 0.349 0.857 0.429 CB 1.022 16 residues pruned to eliminate duplicates Z: 7 6.692 1.644 0.311 0.635 0.833 0.833 CB 1.340 Z: 11 6.787 1.743 0.647 0.307 0.800 0.400 CB 1.158 13 residues pruned to eliminate duplicates Z: 6 2.151 1.355 0.413 0.404 0.600 0.600 CB 0.926 6 0.910 1.508 0.529 0.299 0.600 0.400 CB 0.368 ? Z: 12 6.711 1.700 0.790 0.383 0.636 0.545 CB 1.184 Z: 16 8.923 1.769 0.378 0.355 0.933 0.600 CB 1.184 16 residues pruned to eliminate duplicates 6 1.806 1.370 0.156 0.438 0.600 0.400 CA 0.906 ? Z: 10 4.372 1.452 0.194 0.438 0.778 0.556 CA 1.151 10 residues pruned to eliminate duplicates Z: 12 7.620 1.684 0.637 0.402 0.727 0.455 CB 1.270 14 residues pruned to eliminate duplicates Z: 7 3.592 1.634 -0.031 0.583 0.833 0.667 CA 1.027 7 residues pruned to eliminate duplicates 6 1.988 1.397 0.100 0.330 0.800 0.400 CA 0.871 ? Z: 10 3.973 1.375 0.678 0.367 0.667 0.333 CB 0.993 Z: 13 12.076 1.822 0.445 0.524 0.917 0.667 CB 1.412 20 residues pruned to eliminate duplicates Z: 14 7.795 1.821 0.164 0.417 0.846 0.462 CB 1.314 14 residues pruned to eliminate duplicates Z: 7 2.499 1.497 0.455 0.388 0.667 0.500 CB 0.791 7 residues pruned to eliminate duplicates Z: 8 5.689 1.742 0.335 0.595 0.857 0.429 CB 0.986 Z: 6 7.579 1.774 0.641 0.483 1.000 0.600 CA 1.185 Z: 7 4.743 1.584 0.546 0.413 0.833 0.500 CA 1.040 Z: 7 5.754 1.478 0.483 0.554 1.000 0.500 N 1.017 Z: 19 7.946 1.684 0.533 0.367 0.944 0.500 CA 0.886 19 residues pruned to eliminate duplicates Z: 34 14.828 1.802 0.365 0.472 0.909 0.515 CB 1.187 35 residues pruned to eliminate duplicates Z: 24 14.330 1.700 0.657 0.322 0.913 0.478 CA 1.413 19 residues pruned to eliminate duplicates Z: 6 2.022 1.268 0.971 0.299 0.600 0.400 C 0.755 Z: 6 2.576 1.581 0.114 0.360 0.800 0.600 N 0.951 6 residues pruned to eliminate duplicates Z: 12 5.141 1.593 0.411 0.382 0.727 0.364 CA 1.075 12 residues pruned to eliminate duplicates Z: 6 5.475 1.456 0.402 0.479 1.000 0.600 CB 1.226 Z: 6 3.319 1.756 0.228 0.457 0.800 0.800 CB 0.899 6 residues pruned to eliminate duplicates Z: 28 15.512 1.798 0.776 0.441 0.889 0.519 CB 1.117 28 residues pruned to eliminate duplicates Z: 6 7.835 1.683 0.580 0.583 1.000 0.800 CA 1.217 6 residues pruned to eliminate duplicates Z: 6 5.749 1.649 0.651 0.789 0.800 0.800 CB 0.916 6 residues pruned to eliminate duplicates Z: 15 6.826 1.642 0.480 0.342 0.786 0.357 CB 1.135 15 residues pruned to eliminate duplicates 8 1.851 1.385 0.115 0.408 0.571 0.571 CB 0.873 ? Z: 8 3.858 1.426 0.345 0.489 0.857 0.429 CB 0.897 Z: 11 9.550 1.665 0.748 0.543 0.800 0.700 CA 1.244 11 residues pruned to eliminate duplicates Z: 7 2.487 1.600 0.422 0.452 0.667 0.500 CA 0.703 Z: 6 3.223 1.523 0.023 0.489 1.000 0.800 CB 0.935 Z: 9 4.843 1.512 0.190 0.331 1.000 0.250 CB 1.146 9 residues pruned to eliminate duplicates Z: 9 8.049 1.716 0.528 0.503 0.875 0.625 CB 1.237 9 residues pruned to eliminate duplicates Z: 24 13.134 1.691 0.637 0.489 0.870 0.565 CB 1.151 24 residues pruned to eliminate duplicates Z: 27 9.440 1.734 0.521 0.246 0.808 0.423 CB 1.165 27 residues pruned to eliminate duplicates Z: 21 14.502 1.821 0.889 0.452 0.950 0.550 CA 1.042 21 residues pruned to eliminate duplicates Z: 10 2.502 1.692 0.120 0.287 0.667 0.556 CB 0.839 10 residues pruned to eliminate duplicates Z: 11 9.556 1.920 0.803 0.427 0.800 0.700 CB 1.177 9 residues pruned to eliminate duplicates Z: 28 14.368 1.691 0.790 0.439 0.889 0.556 CA 1.095 38 residues pruned to eliminate duplicates Z: 8 8.179 1.576 0.728 0.696 0.857 0.571 CA 1.107 7 residues pruned to eliminate duplicates Z: 6 2.250 1.581 0.239 0.521 0.800 0.400 CB 0.629 Z: 6 4.191 1.733 0.319 0.585 0.800 0.600 CB 0.945 Z: 10 2.911 1.477 0.586 0.234 0.556 0.444 CB 1.016 10 residues pruned to eliminate duplicates Z: 16 10.726 1.628 0.404 0.574 0.933 0.667 CB 1.209 16 residues pruned to eliminate duplicates Z: 10 5.848 1.591 0.362 0.573 0.778 0.667 N 1.077 6 residues pruned to eliminate duplicates Z: 9 5.924 1.716 0.792 0.340 1.000 0.625 CB 0.811 9 residues pruned to eliminate duplicates Z: 19 10.978 1.749 0.630 0.335 0.889 0.667 CA 1.224 22 residues pruned to eliminate duplicates Z: 7 4.896 1.359 1.247 0.542 0.667 0.667 CA 0.942 Z: 11 5.790 1.637 0.749 0.367 0.800 0.500 CA 0.922 11 residues pruned to eliminate duplicates Z: 16 10.073 1.846 0.589 0.338 1.000 0.467 CB 1.058 16 residues pruned to eliminate duplicates Z: 18 8.874 1.614 0.472 0.398 0.824 0.412 CA 1.226 21 residues pruned to eliminate duplicates Z: 6 11.623 1.744 1.154 0.562 1.000 0.800 CA 1.302 6 residues pruned to eliminate duplicates Z: 13 7.277 1.586 0.275 0.440 0.917 0.500 CB 1.206 6 residues pruned to eliminate duplicates Z: 7 7.328 1.602 0.371 0.582 1.000 0.667 CB 1.258 7 residues pruned to eliminate duplicates 6 1.541 1.099 0.309 0.668 0.800 0.600 CA 0.513 ? Z: 10 6.053 1.359 0.730 0.557 1.000 0.778 CB 0.812 Z: 7 5.992 1.472 0.988 0.671 0.833 0.833 N 0.857 Z: 6 5.881 1.461 0.388 0.604 1.000 0.400 CA 1.176 6 residues pruned to eliminate duplicates Z: 14 6.986 1.680 0.595 0.389 0.769 0.538 CA 1.058 19 residues pruned to eliminate duplicates Z: 38 16.907 1.761 0.692 0.411 0.892 0.595 CB 1.148 70 residues pruned to eliminate duplicates Z: 6 9.340 1.725 1.089 0.607 0.800 0.800 CB 1.309 Z: 6 5.561 1.807 0.172 0.548 1.000 0.400 CA 1.121 Z: 6 3.951 1.355 0.490 0.633 1.000 0.800 N 0.773 Z: 9 8.401 1.747 0.915 0.515 0.750 0.625 CA 1.167 9 residues pruned to eliminate duplicates Z: 6 2.753 1.709 0.103 0.317 0.800 0.400 CB 0.998 5 residues pruned to eliminate duplicates Z: 18 8.179 1.746 0.446 0.392 0.941 0.529 CB 0.936 18 residues pruned to eliminate duplicates Z: 8 2.693 1.599 0.186 0.225 0.714 0.429 CA 1.037 8 residues pruned to eliminate duplicates Z: 6 5.567 1.407 0.623 0.590 1.000 0.800 CB 1.000 6 residues pruned to eliminate duplicates Z: 26 14.023 1.815 0.694 0.396 0.920 0.560 CA 1.106 26 residues pruned to eliminate duplicates Z: 7 7.455 1.775 0.330 0.645 1.000 0.833 CB 1.126 7 residues pruned to eliminate duplicates Z: 7 4.761 1.610 0.097 0.698 1.000 0.833 CA 0.919 388 residues left after pruning, divided into chains as follows: A: 13 B: 64 C: 27 D: 13 E: 10 F: 38 G: 12 H: 6 I: 8 J: 11 K: 37 L: 17 M: 18 N: 9 O: 25 P: 73 Q: 7 CC for partial structure against native data = 33.18 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.518, Connect. = 0.709 for dens.mod. cycle 1 = 0.300, Contrast = 0.596, Connect. = 0.728 for dens.mod. cycle 2 = 0.300, Contrast = 0.725, Connect. = 0.761 for dens.mod. cycle 3 = 0.300, Contrast = 0.736, Connect. = 0.765 for dens.mod. cycle 4 = 0.300, Contrast = 0.746, Connect. = 0.767 for dens.mod. cycle 5 = 0.300, Contrast = 0.748, Connect. = 0.769 for dens.mod. cycle 6 = 0.300, Contrast = 0.751, Connect. = 0.771 for dens.mod. cycle 7 = 0.300, Contrast = 0.751, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.753, Connect. = 0.773 for dens.mod. cycle 9 = 0.300, Contrast = 0.752, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2160 peaks > 0.5 sigma used to seed fragment search Space for about 624 unique residues taking solvent into account 468 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 34 17.546 1.940 0.549 0.430 0.788 0.485 CA 1.388 B: 62 25.239 1.894 0.792 0.368 0.902 0.525 CB 1.216 C: 18 11.991 1.987 0.770 0.433 0.824 0.529 CB 1.076 18 residues pruned to eliminate duplicates D: 40 22.919 1.966 0.597 0.446 0.897 0.513 CA 1.376 34 residues pruned to eliminate duplicates E: 14 11.647 1.949 0.685 0.365 0.846 0.538 CB 1.344 F: 39 23.366 2.054 0.519 0.471 0.895 0.579 CA 1.398 40 residues pruned to eliminate duplicates G: 6 6.767 1.738 0.248 0.848 1.000 1.000 N 1.035 H: 20 13.616 1.918 0.665 0.384 0.789 0.421 CA 1.402 18 residues pruned to eliminate duplicates I: 12 10.484 1.803 0.771 0.491 0.818 0.545 CB 1.222 J: 52 23.139 2.015 0.481 0.334 0.882 0.569 CA 1.475 28 residues pruned to eliminate duplicates K: 52 20.779 1.929 0.513 0.338 0.863 0.510 CB 1.379 52 residues pruned to eliminate duplicates L: 10 11.980 1.924 0.720 0.657 0.778 0.667 CB 1.341 M: 13 8.195 1.837 0.486 0.438 0.833 0.583 CA 1.109 N: 11 4.030 1.577 0.543 0.289 0.600 0.400 CB 1.106 O: 16 12.378 1.848 0.635 0.438 0.800 0.467 CB 1.409 P: 40 21.683 1.918 0.660 0.505 0.923 0.615 CB 1.175 16 residues pruned to eliminate duplicates Q: 18 11.823 1.875 0.426 0.436 0.824 0.647 CB 1.390 18 residues pruned to eliminate duplicates R: 15 10.415 1.856 0.450 0.374 0.929 0.429 CA 1.274 6 residues pruned to eliminate duplicates S: 14 16.269 1.979 0.609 0.411 1.000 0.769 CA 1.555 T: 50 23.006 1.915 0.543 0.356 0.918 0.469 CB 1.414 33 residues pruned to eliminate duplicates U: 27 15.459 1.889 0.673 0.369 0.846 0.615 CB 1.305 V: 11 8.242 1.709 0.221 0.547 0.900 0.600 CA 1.324 W: 7 11.486 2.113 0.551 0.592 0.833 0.667 CB 1.572 7 residues pruned to eliminate duplicates X: 8 12.630 1.809 0.530 0.868 1.000 0.714 CA 1.261 Y: 30 24.679 1.988 0.803 0.434 0.931 0.552 CB 1.470 29 residues pruned to eliminate duplicates Z: 47 21.033 1.899 0.567 0.396 0.891 0.522 CB 1.306 40 residues pruned to eliminate duplicates Z: 49 18.268 1.898 0.573 0.347 0.833 0.542 CB 1.252 38 residues pruned to eliminate duplicates Z: 34 18.601 1.968 0.523 0.396 0.879 0.606 CB 1.372 20 residues pruned to eliminate duplicates Z: 14 12.054 2.009 0.491 0.360 0.846 0.692 CA 1.533 Z: 28 16.640 2.013 0.563 0.375 0.926 0.704 CA 1.256 22 residues pruned to eliminate duplicates Z: 27 21.227 2.102 0.554 0.362 0.962 0.654 CA 1.537 27 residues pruned to eliminate duplicates Z: 26 14.042 1.915 0.584 0.428 0.760 0.520 CB 1.313 26 residues pruned to eliminate duplicates Z: 8 5.583 1.638 0.079 0.424 1.000 0.714 N 1.292 8 residues pruned to eliminate duplicates Z: 30 18.695 2.029 0.463 0.432 0.931 0.655 CA 1.347 30 residues pruned to eliminate duplicates Z: 9 8.788 1.851 0.500 0.546 0.875 0.625 CA 1.224 Z: 37 17.824 2.010 0.476 0.389 0.861 0.528 CA 1.309 37 residues pruned to eliminate duplicates Z: 23 14.069 1.844 0.726 0.418 0.773 0.409 CB 1.329 20 residues pruned to eliminate duplicates Z: 12 5.357 1.703 0.263 0.390 0.727 0.455 CB 1.159 12 residues pruned to eliminate duplicates Z: 9 19.636 1.987 1.117 0.711 0.875 0.625 CB 1.557 12 residues pruned to eliminate duplicates Z: 10 12.025 2.035 0.517 0.468 0.889 0.667 CA 1.509 10 residues pruned to eliminate duplicates Z: 36 20.992 2.012 0.581 0.439 0.943 0.571 CA 1.260 20 residues pruned to eliminate duplicates Z: 23 21.972 1.937 0.618 0.548 0.955 0.773 CB 1.493 23 residues pruned to eliminate duplicates Z: 6 5.939 1.758 0.216 0.830 0.800 0.400 CA 1.168 6 residues pruned to eliminate duplicates Z: 30 15.824 1.925 0.340 0.415 0.897 0.621 CA 1.388 30 residues pruned to eliminate duplicates Z: 9 15.441 1.931 1.060 0.622 0.875 0.750 CB 1.398 9 residues pruned to eliminate duplicates Z: 26 14.694 2.102 0.435 0.339 0.800 0.480 CA 1.450 26 residues pruned to eliminate duplicates Z: 19 14.175 1.865 0.594 0.390 0.944 0.667 CB 1.338 17 residues pruned to eliminate duplicates Z: 9 3.923 1.581 0.187 0.383 0.875 0.750 CB 0.956 9 residues pruned to eliminate duplicates Z: 7 5.014 1.715 0.627 0.219 0.833 0.333 N 1.224 5 residues pruned to eliminate duplicates Z: 32 19.274 1.929 0.520 0.387 0.968 0.516 CB 1.376 28 residues pruned to eliminate duplicates Z: 11 7.539 1.566 0.454 0.474 1.000 0.800 CB 1.075 11 residues pruned to eliminate duplicates Z: 39 22.003 1.924 0.685 0.399 0.921 0.553 CB 1.330 42 residues pruned to eliminate duplicates Z: 33 23.899 2.080 0.626 0.478 0.906 0.562 CA 1.410 33 residues pruned to eliminate duplicates Z: 8 7.549 1.492 0.702 0.506 1.000 0.571 N 1.117 Z: 16 11.052 1.867 0.728 0.267 0.933 0.533 CA 1.237 9 residues pruned to eliminate duplicates Z: 19 12.212 1.715 0.526 0.398 0.889 0.611 CB 1.378 12 residues pruned to eliminate duplicates Z: 14 14.422 1.932 0.700 0.566 0.923 0.692 CB 1.237 14 residues pruned to eliminate duplicates Z: 9 6.031 1.706 0.562 0.330 0.875 0.500 CA 1.103 9 residues pruned to eliminate duplicates Z: 8 5.221 1.606 -0.175 0.733 1.000 1.000 CB 1.207 Z: 11 8.706 1.946 0.290 0.574 0.800 0.700 CB 1.276 11 residues pruned to eliminate duplicates Z: 16 8.886 1.858 0.203 0.360 1.000 0.667 CA 1.194 16 residues pruned to eliminate duplicates Z: 9 4.875 1.956 0.069 0.281 0.750 0.500 CB 1.407 9 residues pruned to eliminate duplicates Z: 10 5.853 1.803 0.582 0.314 0.778 0.556 CB 1.081 Z: 30 22.942 1.993 0.627 0.466 0.931 0.690 CA 1.460 30 residues pruned to eliminate duplicates Z: 12 5.215 1.732 0.019 0.377 0.818 0.545 CA 1.241 12 residues pruned to eliminate duplicates Z: 16 15.453 1.950 0.535 0.564 0.933 0.800 CA 1.343 15 residues pruned to eliminate duplicates Z: 9 9.796 2.017 0.710 0.532 1.000 0.750 CA 0.973 9 residues pruned to eliminate duplicates Z: 39 18.819 2.017 0.631 0.346 0.868 0.526 CB 1.264 39 residues pruned to eliminate duplicates Z: 36 20.167 1.922 0.497 0.416 0.857 0.571 CB 1.509 34 residues pruned to eliminate duplicates Z: 15 16.613 1.949 0.795 0.513 0.857 0.571 CA 1.461 15 residues pruned to eliminate duplicates Z: 9 7.046 1.704 0.483 0.475 0.875 0.500 CB 1.156 9 residues pruned to eliminate duplicates Z: 36 21.667 1.903 0.907 0.402 0.857 0.571 CB 1.306 37 residues pruned to eliminate duplicates Z: 20 11.825 1.780 0.792 0.358 0.895 0.526 CB 1.108 20 residues pruned to eliminate duplicates Z: 27 23.286 2.004 0.756 0.459 0.885 0.692 CB 1.530 27 residues pruned to eliminate duplicates Z: 11 6.226 1.884 0.309 0.373 0.700 0.500 CB 1.306 8 residues pruned to eliminate duplicates Z: 10 7.587 1.773 0.509 0.452 0.778 0.556 CB 1.277 10 residues pruned to eliminate duplicates Z: 32 25.336 1.972 0.927 0.477 0.871 0.581 CA 1.407 32 residues pruned to eliminate duplicates Z: 36 20.092 1.933 0.679 0.344 0.886 0.571 CA 1.400 36 residues pruned to eliminate duplicates Z: 13 4.196 1.651 0.359 0.224 0.750 0.417 CB 0.994 13 residues pruned to eliminate duplicates Z: 7 4.417 1.559 0.349 0.366 0.833 0.667 CA 1.187 Z: 12 5.037 1.434 0.484 0.385 0.727 0.545 CA 1.109 12 residues pruned to eliminate duplicates Z: 9 5.066 1.910 0.321 0.316 0.875 0.625 CA 0.994 9 residues pruned to eliminate duplicates Z: 30 16.759 1.946 0.682 0.369 0.828 0.552 CB 1.323 30 residues pruned to eliminate duplicates Z: 13 9.646 1.902 0.634 0.432 0.917 0.667 CA 1.049 Z: 10 4.334 1.819 0.325 0.340 0.778 0.556 CB 0.917 Z: 10 5.469 1.602 0.068 0.566 0.889 0.667 CB 1.125 10 residues pruned to eliminate duplicates Z: 41 17.262 1.862 0.492 0.325 0.950 0.625 CA 1.253 41 residues pruned to eliminate duplicates Z: 27 12.829 1.864 0.465 0.451 0.769 0.423 CB 1.260 27 residues pruned to eliminate duplicates Z: 36 16.289 1.832 0.437 0.385 0.886 0.429 CA 1.334 36 residues pruned to eliminate duplicates Z: 8 11.055 1.717 0.773 0.593 1.000 1.000 CB 1.256 8 residues pruned to eliminate duplicates Z: 56 20.553 1.878 0.532 0.357 0.855 0.491 CA 1.315 60 residues pruned to eliminate duplicates Z: 41 27.194 2.006 0.875 0.441 0.900 0.550 CB 1.350 46 residues pruned to eliminate duplicates Z: 7 6.406 1.682 0.619 0.715 1.000 0.833 CA 0.790 7 residues pruned to eliminate duplicates Z: 23 17.559 2.117 0.706 0.337 0.909 0.636 CA 1.362 23 residues pruned to eliminate duplicates Z: 40 26.074 2.023 0.749 0.430 0.949 0.487 CB 1.337 40 residues pruned to eliminate duplicates Z: 7 4.767 1.904 0.331 0.500 0.833 0.667 CB 0.921 7 residues pruned to eliminate duplicates Z: 34 18.331 1.861 0.576 0.412 0.879 0.636 CB 1.357 34 residues pruned to eliminate duplicates Z: 24 13.543 1.752 0.618 0.495 0.870 0.522 CB 1.151 24 residues pruned to eliminate duplicates Z: 6 4.342 1.705 0.045 0.590 0.800 0.600 O 1.250 6 residues pruned to eliminate duplicates Z: 19 9.682 1.898 0.267 0.345 0.889 0.389 CB 1.263 19 residues pruned to eliminate duplicates Z: 23 12.515 1.963 0.474 0.268 0.864 0.545 CA 1.390 23 residues pruned to eliminate duplicates Z: 10 4.855 1.736 0.089 0.371 0.889 0.444 CB 1.106 Z: 12 8.562 2.031 0.305 0.403 0.909 0.545 CA 1.187 13 residues pruned to eliminate duplicates Z: 29 14.582 1.914 0.435 0.420 0.929 0.607 CB 1.175 29 residues pruned to eliminate duplicates 6 1.194 1.612 -0.415 0.293 0.800 0.600 CB 0.893 ? Z: 24 17.181 1.994 0.376 0.451 0.957 0.652 CA 1.436 24 residues pruned to eliminate duplicates Z: 30 16.134 1.951 0.419 0.398 0.862 0.448 CB 1.398 30 residues pruned to eliminate duplicates Z: 13 8.146 1.904 0.565 0.330 0.750 0.500 CB 1.267 13 residues pruned to eliminate duplicates Z: 21 13.550 1.861 0.788 0.303 0.900 0.550 CA 1.261 21 residues pruned to eliminate duplicates Z: 12 7.786 1.872 0.313 0.390 0.818 0.545 CB 1.312 12 residues pruned to eliminate duplicates Z: 8 2.532 1.379 0.675 0.305 0.714 0.429 CB 0.720 Z: 7 2.875 1.637 -0.130 0.516 0.833 0.333 CA 0.973 Z: 32 20.036 2.050 0.651 0.424 0.839 0.548 CB 1.372 32 residues pruned to eliminate duplicates Z: 7 2.449 1.665 -0.333 0.384 0.833 0.333 CB 1.222 Z: 11 14.534 1.870 0.728 0.587 0.900 0.400 CA 1.455 11 residues pruned to eliminate duplicates Z: 17 13.009 1.942 0.276 0.510 0.938 0.500 CA 1.386 17 residues pruned to eliminate duplicates Z: 29 15.206 1.951 0.363 0.426 0.821 0.500 CA 1.421 36 residues pruned to eliminate duplicates Z: 7 3.144 1.687 -0.205 0.579 0.833 0.667 C 1.064 Z: 21 18.971 2.049 0.746 0.405 0.950 0.500 CA 1.379 21 residues pruned to eliminate duplicates Z: 8 3.647 1.681 0.208 0.259 0.714 0.571 CB 1.252 8 residues pruned to eliminate duplicates Z: 21 12.122 1.803 0.764 0.349 0.850 0.350 CA 1.180 21 residues pruned to eliminate duplicates Z: 27 21.018 1.986 0.651 0.438 0.923 0.615 CB 1.451 27 residues pruned to eliminate duplicates Z: 43 19.106 1.965 0.583 0.317 0.881 0.548 CA 1.316 66 residues pruned to eliminate duplicates Z: 24 8.803 1.775 0.358 0.399 0.783 0.391 CB 1.082 24 residues pruned to eliminate duplicates Z: 32 18.455 1.851 0.780 0.404 0.903 0.581 CB 1.232 32 residues pruned to eliminate duplicates Z: 18 8.508 1.821 0.219 0.304 0.882 0.471 CA 1.310 16 residues pruned to eliminate duplicates Z: 6 4.272 1.750 0.119 0.425 0.800 0.400 CA 1.318 5 residues pruned to eliminate duplicates Z: 40 22.489 2.031 0.511 0.414 0.846 0.538 CA 1.517 40 residues pruned to eliminate duplicates Z: 9 5.728 1.795 0.432 0.406 0.625 0.625 CA 1.393 9 residues pruned to eliminate duplicates Z: 6 5.468 1.641 0.804 0.653 1.000 0.800 CB 0.717 6 residues pruned to eliminate duplicates Z: 17 15.328 1.895 0.778 0.332 0.938 0.625 CA 1.458 17 residues pruned to eliminate duplicates Z: 45 15.438 1.705 0.347 0.388 0.886 0.432 CA 1.287 45 residues pruned to eliminate duplicates Z: 7 4.290 1.560 0.363 0.371 0.833 0.333 CB 1.135 Z: 6 3.602 1.751 -0.106 0.521 1.000 0.400 CB 1.007 Z: 9 3.645 1.343 0.304 0.372 0.875 0.625 C 0.965 Z: 7 2.725 1.600 0.523 0.407 0.500 0.167 CB 1.007 Z: 41 15.235 1.883 0.329 0.409 0.750 0.525 CB 1.411 41 residues pruned to eliminate duplicates Z: 14 7.136 1.908 0.067 0.365 0.846 0.538 CA 1.328 14 residues pruned to eliminate duplicates Z: 12 10.174 1.753 0.611 0.494 0.727 0.636 C 1.502 12 residues pruned to eliminate duplicates Z: 11 9.861 1.940 0.617 0.289 0.900 0.600 CA 1.400 11 residues pruned to eliminate duplicates Z: 30 11.725 1.710 0.830 0.306 0.862 0.517 CA 1.001 Z: 47 21.259 1.929 0.534 0.401 0.913 0.522 CA 1.287 47 residues pruned to eliminate duplicates Z: 12 3.650 1.379 0.628 0.191 0.727 0.364 CB 0.976 Z: 15 14.189 2.051 0.725 0.363 0.929 0.429 CA 1.337 15 residues pruned to eliminate duplicates Z: 7 4.093 1.619 -0.003 0.698 1.000 1.000 CA 0.864 Z: 27 15.378 2.080 0.602 0.301 0.808 0.500 CA 1.398 27 residues pruned to eliminate duplicates Z: 6 3.349 1.723 0.314 0.555 0.600 0.600 CB 1.045 Z: 15 9.852 1.700 0.551 0.389 0.857 0.429 CB 1.311 15 residues pruned to eliminate duplicates Z: 13 17.742 1.942 0.764 0.530 1.000 0.667 CA 1.452 21 residues pruned to eliminate duplicates Z: 21 7.888 1.592 0.287 0.440 0.800 0.350 CB 1.145 21 residues pruned to eliminate duplicates Z: 21 16.408 2.052 0.462 0.396 0.950 0.700 CA 1.437 21 residues pruned to eliminate duplicates Z: 34 20.145 1.905 0.662 0.417 0.970 0.576 CA 1.246 34 residues pruned to eliminate duplicates Z: 8 9.168 1.752 0.508 0.498 1.000 0.857 CA 1.315 8 residues pruned to eliminate duplicates Z: 8 6.079 1.688 0.436 0.349 0.857 0.429 C 1.302 8 residues pruned to eliminate duplicates Z: 53 20.513 1.865 0.633 0.370 0.827 0.558 CB 1.299 53 residues pruned to eliminate duplicates Z: 10 9.800 1.719 0.672 0.493 0.889 0.556 CA 1.287 Z: 33 13.250 1.913 0.636 0.319 0.750 0.500 CB 1.218 33 residues pruned to eliminate duplicates Z: 15 16.401 1.974 0.666 0.504 0.857 0.786 CA 1.550 15 residues pruned to eliminate duplicates Z: 32 21.343 1.964 0.698 0.480 0.871 0.613 CB 1.346 32 residues pruned to eliminate duplicates Z: 7 5.974 1.568 0.797 0.664 0.833 0.833 N 0.892 Z: 40 19.665 1.964 0.469 0.419 0.872 0.487 CA 1.363 40 residues pruned to eliminate duplicates Z: 8 8.367 1.867 0.779 0.540 0.714 0.571 CA 1.282 8 residues pruned to eliminate duplicates Z: 9 3.813 1.765 -0.019 0.533 0.875 0.750 CB 0.861 Z: 18 10.923 1.817 0.227 0.514 0.941 0.529 CA 1.245 18 residues pruned to eliminate duplicates Z: 13 8.676 1.783 0.666 0.341 0.917 0.500 CA 1.093 13 residues pruned to eliminate duplicates Z: 12 12.524 1.889 0.488 0.483 1.000 0.636 CA 1.367 9 residues pruned to eliminate duplicates Z: 7 11.095 1.741 0.667 0.697 0.833 0.667 CA 1.564 Z: 7 2.388 1.401 0.190 0.492 0.667 0.667 N 0.884 6 residues pruned to eliminate duplicates Z: 42 22.182 1.888 0.653 0.393 0.902 0.512 CB 1.378 32 residues pruned to eliminate duplicates Z: 7 5.619 1.667 0.540 0.467 0.667 0.500 N 1.386 7 residues pruned to eliminate duplicates Z: 12 11.093 1.861 0.567 0.444 1.000 0.364 CA 1.215 12 residues pruned to eliminate duplicates Z: 6 3.373 1.548 0.209 0.613 1.000 0.800 CA 0.724 Z: 11 4.942 1.617 0.188 0.304 1.000 0.400 CA 1.012 11 residues pruned to eliminate duplicates 6 1.440 1.257 0.262 0.315 0.600 0.400 C 0.830 ? Z: 9 5.226 2.010 0.096 0.423 0.750 0.750 CA 1.212 9 residues pruned to eliminate duplicates Z: 18 18.554 2.093 0.781 0.449 0.882 0.706 CA 1.443 18 residues pruned to eliminate duplicates Z: 28 17.377 1.970 0.449 0.409 0.852 0.630 CA 1.514 28 residues pruned to eliminate duplicates Z: 23 14.077 1.887 0.832 0.314 0.909 0.364 CA 1.173 23 residues pruned to eliminate duplicates Z: 8 4.663 1.690 0.359 0.373 0.714 0.571 CA 1.230 8 residues pruned to eliminate duplicates Z: 6 3.314 1.431 0.228 0.567 0.800 0.600 N 0.988 Z: 8 4.303 1.638 0.208 0.461 0.857 0.571 CA 0.998 8 residues pruned to eliminate duplicates Z: 12 15.422 1.868 0.665 0.501 1.000 0.636 N 1.493 12 residues pruned to eliminate duplicates Z: 10 12.376 1.964 0.614 0.663 0.889 0.778 CA 1.259 10 residues pruned to eliminate duplicates Z: 6 3.168 1.603 0.278 0.546 0.600 0.400 CA 1.102 Z: 19 11.274 1.885 0.373 0.393 0.889 0.611 CB 1.293 19 residues pruned to eliminate duplicates Z: 6 4.424 1.706 0.563 0.469 0.800 0.600 CB 0.958 Z: 45 24.273 1.929 0.544 0.401 0.932 0.500 CB 1.464 45 residues pruned to eliminate duplicates Z: 43 19.104 1.838 0.601 0.400 0.976 0.548 CA 1.141 43 residues pruned to eliminate duplicates Z: 24 16.711 2.033 0.650 0.355 0.913 0.565 CA 1.331 24 residues pruned to eliminate duplicates Z: 6 3.464 1.450 0.631 0.475 1.000 0.600 O 0.672 Z: 25 17.266 1.964 0.782 0.364 0.875 0.542 CA 1.333 25 residues pruned to eliminate duplicates Z: 7 6.207 1.651 0.512 0.454 0.833 0.333 C 1.276 7 residues pruned to eliminate duplicates Z: 30 15.794 1.909 0.772 0.392 0.897 0.448 CA 1.083 60 residues pruned to eliminate duplicates Z: 10 7.294 1.651 0.339 0.412 1.000 0.556 CA 1.206 10 residues pruned to eliminate duplicates Z: 11 15.548 1.973 0.613 0.590 0.900 0.800 CA 1.575 11 residues pruned to eliminate duplicates Z: 21 13.112 1.843 0.455 0.351 0.950 0.500 CB 1.353 27 residues pruned to eliminate duplicates Z: 19 13.637 1.912 0.684 0.414 0.944 0.611 CA 1.156 17 residues pruned to eliminate duplicates Z: 15 11.733 1.930 0.500 0.419 1.000 0.643 CA 1.179 18 residues pruned to eliminate duplicates Z: 7 5.212 1.409 0.641 0.695 1.000 0.833 CB 0.770 Z: 7 3.302 1.388 0.327 0.370 0.833 0.667 O 1.010 Z: 25 19.431 1.905 0.630 0.505 0.833 0.583 CB 1.526 25 residues pruned to eliminate duplicates Z: 7 8.045 1.875 0.469 0.601 1.000 0.667 CA 1.084 7 residues pruned to eliminate duplicates Z: 19 9.225 1.713 0.686 0.398 0.833 0.611 CB 1.006 19 residues pruned to eliminate duplicates Z: 40 19.355 1.991 0.806 0.407 0.795 0.590 CB 1.195 40 residues pruned to eliminate duplicates Z: 10 9.776 1.854 0.268 0.439 1.000 0.889 CB 1.477 13 residues pruned to eliminate duplicates Z: 6 3.617 1.906 0.121 0.533 0.800 0.600 CA 0.916 6 residues pruned to eliminate duplicates Z: 9 11.084 1.680 0.712 0.675 0.875 0.625 N 1.325 9 residues pruned to eliminate duplicates Z: 6 5.697 1.569 0.227 0.681 1.000 0.800 CB 1.120 Z: 9 5.956 1.700 0.560 0.431 1.000 0.625 CB 0.853 Z: 11 9.166 1.907 0.374 0.523 1.000 0.700 CA 1.082 11 residues pruned to eliminate duplicates Z: 10 8.339 1.650 0.771 0.644 0.889 0.889 CA 0.935 10 residues pruned to eliminate duplicates Z: 9 8.393 1.942 0.419 0.370 0.875 0.750 CB 1.415 9 residues pruned to eliminate duplicates Z: 12 9.009 1.548 0.522 0.485 1.000 0.727 CA 1.170 12 residues pruned to eliminate duplicates Z: 25 19.142 2.047 0.554 0.441 0.958 0.583 CA 1.362 25 residues pruned to eliminate duplicates Z: 15 11.279 1.808 0.619 0.414 0.929 0.429 CB 1.213 15 residues pruned to eliminate duplicates Z: 17 9.947 1.718 0.370 0.453 0.812 0.562 CA 1.364 17 residues pruned to eliminate duplicates 7 1.046 1.516 0.513 0.540 0.833 0.500 CB 0.215 ? Z: 9 3.411 1.611 -0.171 0.555 0.875 0.500 N 0.978 9 residues pruned to eliminate duplicates Z: 25 12.468 1.834 0.342 0.374 0.917 0.542 CA 1.290 25 residues pruned to eliminate duplicates Z: 14 5.497 1.544 0.620 0.201 0.846 0.538 CA 1.028 14 residues pruned to eliminate duplicates Z: 40 19.925 1.914 0.536 0.418 0.846 0.641 CB 1.397 40 residues pruned to eliminate duplicates Z: 16 11.982 1.662 0.641 0.494 1.000 0.800 CA 1.141 11 residues pruned to eliminate duplicates Z: 28 15.230 1.957 0.360 0.448 0.889 0.444 CA 1.307 28 residues pruned to eliminate duplicates Z: 21 10.572 1.721 0.501 0.345 0.850 0.500 CB 1.274 21 residues pruned to eliminate duplicates 6 1.850 1.311 1.064 0.489 0.800 0.600 CA 0.387 ? Z: 30 18.899 1.930 0.697 0.487 0.897 0.517 CA 1.211 30 residues pruned to eliminate duplicates Z: 39 20.415 1.906 0.591 0.460 0.921 0.579 CB 1.236 39 residues pruned to eliminate duplicates Z: 8 6.006 1.504 0.368 0.619 0.857 0.571 CB 1.150 8 residues pruned to eliminate duplicates Z: 16 15.196 1.825 0.684 0.540 0.933 0.600 CB 1.315 16 residues pruned to eliminate duplicates Z: 6 3.057 1.402 0.439 0.299 0.800 0.600 O 1.060 Z: 8 3.754 1.557 0.072 0.408 0.857 0.714 C 1.093 4 residues pruned to eliminate duplicates Z: 16 9.617 1.889 0.254 0.422 0.933 0.467 CB 1.219 16 residues pruned to eliminate duplicates Z: 24 20.149 1.835 0.802 0.460 0.913 0.696 CB 1.450 24 residues pruned to eliminate duplicates Z: 8 10.182 1.656 0.796 0.646 0.857 0.857 N 1.317 12 residues pruned to eliminate duplicates Z: 40 23.939 1.996 0.671 0.399 0.949 0.487 CB 1.348 40 residues pruned to eliminate duplicates 7 1.110 1.546 0.248 0.083 0.500 0.167 CB 0.805 ? Z: 19 10.589 1.855 0.310 0.388 0.889 0.500 CA 1.301 19 residues pruned to eliminate duplicates Z: 7 3.394 1.640 0.235 0.350 0.833 0.333 N 0.966 Z: 6 4.535 1.569 0.111 0.580 1.000 0.600 CB 1.078 5 residues pruned to eliminate duplicates Z: 27 15.902 2.017 0.460 0.417 0.885 0.615 CA 1.305 27 residues pruned to eliminate duplicates Z: 28 18.340 1.893 0.749 0.443 0.889 0.630 CB 1.272 28 residues pruned to eliminate duplicates Z: 21 15.380 1.903 0.679 0.409 0.900 0.700 CB 1.316 21 residues pruned to eliminate duplicates Z: 8 3.956 1.815 0.255 0.384 0.714 0.571 CA 1.039 8 residues pruned to eliminate duplicates Z: 6 4.309 1.678 -0.261 0.825 1.000 0.800 CB 1.173 6 residues pruned to eliminate duplicates Z: 7 10.753 1.794 0.546 0.813 1.000 0.667 CA 1.205 Z: 6 6.770 1.520 0.559 0.807 1.000 0.600 CB 0.978 6 residues pruned to eliminate duplicates Z: 20 11.185 1.928 0.292 0.395 0.895 0.579 CA 1.286 20 residues pruned to eliminate duplicates Z: 11 3.434 1.485 0.348 0.297 0.700 0.400 CA 0.971 11 residues pruned to eliminate duplicates Z: 6 5.539 1.912 -0.216 0.794 1.000 0.600 CB 1.277 Z: 50 20.688 1.866 0.514 0.351 0.918 0.510 CA 1.339 61 residues pruned to eliminate duplicates Z: 6 4.634 1.472 0.398 0.436 1.000 0.600 O 1.077 7 1.927 1.637 0.114 0.340 0.667 0.500 CB 0.770 ? Z: 22 11.125 1.991 0.052 0.367 0.905 0.524 CA 1.478 22 residues pruned to eliminate duplicates 6 0.642 1.353 -0.212 0.290 0.400 0.400 CA 0.853 ? Z: 6 2.519 1.291 0.624 0.360 0.800 0.600 CB 0.781 Z: 6 6.052 1.635 0.516 0.470 1.000 0.600 CB 1.126 6 residues pruned to eliminate duplicates Z: 8 2.571 1.528 -0.027 0.317 0.714 0.286 CB 1.119 Z: 12 9.066 1.801 0.412 0.389 1.000 0.636 CA 1.209 Z: 10 10.599 1.805 0.711 0.541 0.889 0.667 CA 1.236 10 residues pruned to eliminate duplicates Z: 10 7.933 1.767 0.541 0.361 0.889 0.667 CB 1.268 10 residues pruned to eliminate duplicates Z: 11 6.700 1.505 0.328 0.431 1.000 0.600 CB 1.139 11 residues pruned to eliminate duplicates Z: 9 4.106 1.685 0.353 0.311 0.750 0.625 CA 1.047 9 residues pruned to eliminate duplicates Z: 9 5.443 1.568 -0.146 0.707 1.000 0.875 CB 1.191 8 residues pruned to eliminate duplicates Z: 28 12.366 1.646 0.601 0.341 0.889 0.556 CB 1.207 28 residues pruned to eliminate duplicates Z: 13 10.474 1.775 0.620 0.540 0.833 0.583 CA 1.213 13 residues pruned to eliminate duplicates Z: 11 9.373 1.771 0.206 0.541 1.000 0.600 CB 1.333 11 residues pruned to eliminate duplicates Z: 7 2.762 1.692 -0.156 0.474 0.833 0.667 CB 0.973 Z: 30 15.957 1.849 0.640 0.403 0.931 0.586 CB 1.162 30 residues pruned to eliminate duplicates Z: 23 18.503 1.916 0.702 0.486 0.955 0.636 CB 1.285 24 residues pruned to eliminate duplicates Z: 15 10.043 1.795 0.575 0.427 0.857 0.571 CB 1.195 14 residues pruned to eliminate duplicates Z: 13 11.000 2.024 0.417 0.437 1.000 0.750 CA 1.181 13 residues pruned to eliminate duplicates Z: 11 14.889 1.905 0.641 0.648 0.900 0.500 CB 1.458 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 8.469 1.873 0.204 0.339 0.917 0.333 CA 1.410 13 residues pruned to eliminate duplicates Z: 11 8.551 1.924 0.332 0.331 0.900 0.600 CB 1.411 11 residues pruned to eliminate duplicates Z: 6 2.105 1.583 0.435 0.396 0.600 0.600 CB 0.771 6 residues pruned to eliminate duplicates Z: 11 9.238 1.984 0.476 0.305 0.900 0.700 CB 1.377 11 residues pruned to eliminate duplicates Z: 9 3.802 1.757 0.541 0.230 0.750 0.625 CB 0.907 9 residues pruned to eliminate duplicates Z: 10 3.392 1.739 0.381 0.187 0.778 0.444 CB 0.881 10 residues pruned to eliminate duplicates Z: 10 3.637 1.655 -0.006 0.165 1.000 0.444 CB 1.108 Z: 6 3.099 1.493 0.819 0.440 0.600 0.400 CA 0.905 Z: 7 4.875 1.672 0.557 0.326 0.833 0.833 CA 1.111 7 residues pruned to eliminate duplicates Z: 52 23.318 2.000 0.429 0.389 0.902 0.569 CA 1.425 58 residues pruned to eliminate duplicates Z: 16 12.947 1.840 0.592 0.449 0.933 0.467 CB 1.288 16 residues pruned to eliminate duplicates Z: 14 15.082 1.912 0.759 0.446 1.000 0.615 CB 1.315 14 residues pruned to eliminate duplicates Z: 14 8.507 1.798 0.602 0.353 0.846 0.615 CB 1.135 14 residues pruned to eliminate duplicates Z: 43 16.957 1.864 0.628 0.291 0.833 0.500 CB 1.308 43 residues pruned to eliminate duplicates Z: 40 19.802 2.051 0.406 0.320 0.872 0.538 CA 1.537 40 residues pruned to eliminate duplicates Z: 36 22.447 1.938 0.753 0.328 0.943 0.543 CB 1.430 46 residues pruned to eliminate duplicates Z: 6 3.452 1.693 0.669 0.201 0.800 0.400 CB 0.975 6 residues pruned to eliminate duplicates Z: 33 19.350 1.905 0.762 0.370 0.875 0.500 CB 1.339 33 residues pruned to eliminate duplicates Z: 26 18.034 1.956 0.690 0.336 0.920 0.520 CB 1.418 26 residues pruned to eliminate duplicates Z: 72 26.179 1.898 0.609 0.341 0.887 0.493 CA 1.364 72 residues pruned to eliminate duplicates Z: 22 29.200 2.040 1.058 0.496 0.952 0.714 CA 1.601 22 residues pruned to eliminate duplicates Z: 41 23.214 2.051 0.523 0.349 0.900 0.525 CB 1.537 41 residues pruned to eliminate duplicates Z: 51 24.431 2.017 0.454 0.380 0.900 0.660 CB 1.488 51 residues pruned to eliminate duplicates Z: 30 20.087 1.953 0.656 0.398 0.931 0.517 CB 1.379 30 residues pruned to eliminate duplicates Z: 30 21.939 2.002 0.561 0.439 0.931 0.690 CB 1.491 30 residues pruned to eliminate duplicates Z: 39 18.945 2.014 0.389 0.329 0.921 0.474 CA 1.439 39 residues pruned to eliminate duplicates Z: 58 20.363 1.957 0.355 0.288 0.860 0.509 CA 1.501 58 residues pruned to eliminate duplicates Z: 65 23.278 1.993 0.523 0.371 0.844 0.547 CB 1.305 65 residues pruned to eliminate duplicates Z: 62 27.973 1.976 0.698 0.394 0.869 0.475 CB 1.374 62 residues pruned to eliminate duplicates Z: 18 8.979 1.988 0.119 0.300 0.882 0.471 CA 1.387 18 residues pruned to eliminate duplicates Z: 17 9.659 2.054 0.033 0.320 0.938 0.562 CA 1.480 17 residues pruned to eliminate duplicates Z: 63 25.343 1.968 0.516 0.343 0.903 0.500 CA 1.417 63 residues pruned to eliminate duplicates Z: 21 7.625 1.920 -0.012 0.190 0.900 0.350 CB 1.448 21 residues pruned to eliminate duplicates Z: 49 26.513 2.019 0.569 0.349 0.917 0.500 CA 1.552 49 residues pruned to eliminate duplicates Z: 50 26.007 2.007 0.540 0.354 0.918 0.551 CA 1.532 62 residues pruned to eliminate duplicates Z: 9 5.161 1.605 0.182 0.396 0.875 0.500 CA 1.227 9 residues pruned to eliminate duplicates Z: 42 24.877 2.019 0.526 0.377 0.951 0.659 CB 1.512 42 residues pruned to eliminate duplicates Z: 34 16.573 2.006 0.380 0.366 0.818 0.576 CA 1.471 34 residues pruned to eliminate duplicates Z: 25 13.935 1.998 0.293 0.382 0.917 0.583 CB 1.361 25 residues pruned to eliminate duplicates Z: 32 14.703 1.913 0.433 0.375 0.839 0.452 CB 1.313 32 residues pruned to eliminate duplicates Z: 46 24.507 1.947 0.583 0.385 0.911 0.533 CB 1.470 46 residues pruned to eliminate duplicates Z: 31 20.769 1.920 0.671 0.435 0.900 0.500 CB 1.405 31 residues pruned to eliminate duplicates Z: 47 24.199 1.927 0.598 0.398 0.891 0.543 CA 1.448 47 residues pruned to eliminate duplicates Z: 15 10.192 1.920 0.222 0.413 0.929 0.571 CA 1.369 15 residues pruned to eliminate duplicates Z: 13 5.312 1.832 0.618 0.042 0.667 0.250 N 1.432 13 residues pruned to eliminate duplicates Z: 11 8.451 1.997 0.237 0.351 0.900 0.600 CA 1.412 11 residues pruned to eliminate duplicates Z: 23 13.315 1.922 0.469 0.332 0.909 0.455 CB 1.329 23 residues pruned to eliminate duplicates Z: 41 24.653 1.989 0.629 0.441 0.875 0.475 CA 1.462 41 residues pruned to eliminate duplicates Z: 41 20.976 1.959 0.598 0.426 0.875 0.525 CA 1.307 41 residues pruned to eliminate duplicates Z: 24 16.948 2.012 0.371 0.420 0.957 0.565 CB 1.456 24 residues pruned to eliminate duplicates Z: 56 26.191 2.003 0.659 0.381 0.855 0.509 CA 1.412 56 residues pruned to eliminate duplicates Z: 70 24.510 1.964 0.491 0.368 0.855 0.507 CB 1.358 70 residues pruned to eliminate duplicates Z: 41 20.422 2.005 0.766 0.409 0.850 0.550 CB 1.181 41 residues pruned to eliminate duplicates Z: 57 26.091 2.027 0.674 0.367 0.839 0.518 CB 1.411 57 residues pruned to eliminate duplicates Z: 48 23.913 2.035 0.672 0.408 0.894 0.511 CB 1.263 48 residues pruned to eliminate duplicates Z: 65 29.785 1.975 0.628 0.401 0.891 0.547 CB 1.443 65 residues pruned to eliminate duplicates Z: 42 22.229 2.013 0.705 0.399 0.878 0.463 CB 1.282 42 residues pruned to eliminate duplicates Z: 11 13.101 2.081 0.733 0.361 0.900 0.500 CB 1.483 11 residues pruned to eliminate duplicates Z: 11 8.553 1.832 0.696 0.297 0.900 0.400 CA 1.214 11 residues pruned to eliminate duplicates Z: 29 17.514 2.044 0.638 0.366 0.857 0.500 CB 1.332 29 residues pruned to eliminate duplicates Z: 12 9.358 1.970 0.733 0.257 0.818 0.364 CB 1.334 12 residues pruned to eliminate duplicates Z: 33 21.802 2.042 0.885 0.363 0.875 0.594 CB 1.327 33 residues pruned to eliminate duplicates Z: 43 23.616 1.997 0.757 0.381 0.881 0.548 CB 1.338 43 residues pruned to eliminate duplicates Z: 11 8.052 2.122 0.670 0.236 0.700 0.500 CB 1.395 11 residues pruned to eliminate duplicates Z: 33 20.884 2.082 0.726 0.373 0.844 0.531 CB 1.395 33 residues pruned to eliminate duplicates Z: 32 23.528 2.100 0.844 0.371 0.903 0.516 CB 1.387 32 residues pruned to eliminate duplicates Z: 30 21.724 2.011 0.800 0.411 0.897 0.552 CA 1.365 30 residues pruned to eliminate duplicates Z: 32 22.185 2.087 0.699 0.413 0.903 0.645 CB 1.363 32 residues pruned to eliminate duplicates Z: 43 23.225 1.926 0.765 0.407 0.881 0.548 CB 1.318 43 residues pruned to eliminate duplicates Z: 30 24.812 2.031 0.869 0.465 0.897 0.552 CA 1.404 30 residues pruned to eliminate duplicates Z: 23 19.355 2.080 0.819 0.394 0.909 0.409 CA 1.342 23 residues pruned to eliminate duplicates Z: 33 23.280 2.050 1.027 0.394 0.844 0.531 CB 1.313 33 residues pruned to eliminate duplicates Z: 31 23.649 2.008 0.890 0.459 0.933 0.600 CA 1.271 31 residues pruned to eliminate duplicates Z: 29 17.113 2.075 0.604 0.365 0.786 0.571 CA 1.429 29 residues pruned to eliminate duplicates Z: 32 17.573 2.067 0.645 0.356 0.742 0.419 CB 1.461 32 residues pruned to eliminate duplicates Z: 14 12.498 2.065 0.717 0.336 0.846 0.462 CA 1.382 14 residues pruned to eliminate duplicates Z: 32 20.753 2.102 0.683 0.347 0.903 0.484 CB 1.377 32 residues pruned to eliminate duplicates Z: 32 21.385 2.075 0.799 0.367 0.839 0.548 CB 1.415 32 residues pruned to eliminate duplicates Z: 39 24.791 1.885 0.815 0.441 0.974 0.500 CA 1.283 36 residues pruned to eliminate duplicates 6 1.488 1.392 1.186 0.256 0.600 0.400 CA 0.482 ? Z: 6 3.586 1.310 1.132 0.360 1.000 0.600 CA 0.668 Z: 6 3.551 1.466 0.510 0.269 0.800 0.400 O 1.166 Z: 6 3.358 1.544 0.471 0.390 1.000 1.000 CA 0.743 6 1.386 1.297 -0.200 0.252 1.000 0.800 N 0.794 ? Z: 6 6.128 1.746 1.261 0.277 0.800 0.400 CA 1.117 Z: 6 6.376 1.727 0.753 0.464 1.000 0.600 CA 0.977 Z: 6 4.079 1.188 1.013 0.465 1.000 0.400 CB 0.791 Z: 8 2.499 1.253 0.258 0.484 1.000 0.714 CA 0.609 Z: 6 6.311 1.589 0.732 0.402 1.000 0.600 N 1.138 6 residues pruned to eliminate duplicates Z: 15 12.354 1.953 0.574 0.379 0.929 0.714 CA 1.315 15 residues pruned to eliminate duplicates Z: 14 9.388 2.014 0.466 0.323 0.846 0.538 CA 1.266 14 residues pruned to eliminate duplicates Z: 14 8.865 1.939 0.518 0.304 0.769 0.692 CA 1.351 14 residues pruned to eliminate duplicates Z: 14 10.848 2.014 0.397 0.357 0.923 0.538 CA 1.352 14 residues pruned to eliminate duplicates Z: 43 23.240 2.007 0.670 0.399 0.881 0.452 CA 1.351 43 residues pruned to eliminate duplicates Z: 6 7.349 1.877 0.392 0.560 0.800 0.400 CA 1.483 6 residues pruned to eliminate duplicates Z: 9 5.791 1.796 0.433 0.410 0.875 0.625 CA 0.999 9 residues pruned to eliminate duplicates Z: 41 24.440 1.980 0.637 0.476 0.925 0.625 CA 1.320 41 residues pruned to eliminate duplicates Z: 40 22.298 2.007 0.652 0.430 0.821 0.436 CA 1.411 40 residues pruned to eliminate duplicates Z: 16 13.174 2.034 0.641 0.400 0.800 0.467 CA 1.415 16 residues pruned to eliminate duplicates Z: 33 24.781 2.053 0.596 0.458 0.938 0.625 CA 1.489 33 residues pruned to eliminate duplicates Z: 21 17.586 2.017 0.651 0.416 0.900 0.650 CA 1.433 21 residues pruned to eliminate duplicates Z: 26 11.157 1.984 0.453 0.376 0.720 0.440 CA 1.229 26 residues pruned to eliminate duplicates Z: 33 20.969 2.108 0.551 0.436 0.875 0.562 CA 1.384 33 residues pruned to eliminate duplicates Z: 33 22.305 2.052 0.461 0.418 1.000 0.469 CA 1.433 33 residues pruned to eliminate duplicates Z: 21 19.161 2.054 0.606 0.423 0.950 0.450 CA 1.481 21 residues pruned to eliminate duplicates Z: 39 20.987 2.051 0.544 0.408 0.842 0.474 CA 1.407 39 residues pruned to eliminate duplicates Z: 32 22.897 2.066 0.668 0.397 0.903 0.516 CA 1.473 32 residues pruned to eliminate duplicates Z: 41 21.394 1.976 0.547 0.398 0.875 0.475 CA 1.408 41 residues pruned to eliminate duplicates Z: 25 17.687 2.024 0.583 0.387 0.958 0.458 CA 1.326 25 residues pruned to eliminate duplicates Z: 38 22.357 2.045 0.450 0.443 0.919 0.459 CA 1.431 38 residues pruned to eliminate duplicates Z: 40 20.950 1.986 0.532 0.423 0.872 0.436 CA 1.371 40 residues pruned to eliminate duplicates Z: 10 13.927 2.075 0.615 0.418 1.000 0.778 CB 1.509 10 residues pruned to eliminate duplicates Z: 35 21.859 2.020 0.545 0.401 0.912 0.588 CA 1.463 35 residues pruned to eliminate duplicates Z: 33 24.505 2.074 0.534 0.474 0.969 0.500 CA 1.443 33 residues pruned to eliminate duplicates Z: 25 16.550 2.047 0.590 0.390 0.875 0.542 CA 1.334 25 residues pruned to eliminate duplicates Z: 47 19.932 1.906 0.538 0.385 0.870 0.457 CA 1.303 47 residues pruned to eliminate duplicates Z: 40 22.679 2.042 0.568 0.402 0.872 0.487 CA 1.442 40 residues pruned to eliminate duplicates Z: 39 22.622 1.997 0.565 0.444 0.921 0.632 CA 1.351 39 residues pruned to eliminate duplicates Z: 26 14.897 2.050 0.563 0.333 0.840 0.440 CA 1.328 26 residues pruned to eliminate duplicates Z: 27 14.745 1.974 0.588 0.336 0.846 0.346 CA 1.304 27 residues pruned to eliminate duplicates Z: 34 22.471 2.058 0.634 0.392 0.939 0.455 CA 1.389 34 residues pruned to eliminate duplicates Z: 35 21.327 2.014 0.460 0.418 0.912 0.441 CA 1.487 35 residues pruned to eliminate duplicates Z: 42 19.744 1.929 0.573 0.380 0.878 0.390 CB 1.316 42 residues pruned to eliminate duplicates Z: 33 21.569 2.083 0.554 0.526 0.875 0.625 CA 1.313 33 residues pruned to eliminate duplicates Z: 41 19.803 1.962 0.545 0.395 0.875 0.525 CA 1.320 41 residues pruned to eliminate duplicates Z: 33 25.090 2.078 0.602 0.486 0.938 0.469 CA 1.442 33 residues pruned to eliminate duplicates Z: 24 17.651 2.014 0.538 0.406 0.957 0.478 CA 1.372 24 residues pruned to eliminate duplicates Z: 40 21.936 2.007 0.521 0.464 0.872 0.487 CA 1.369 40 residues pruned to eliminate duplicates Z: 25 17.568 2.023 0.626 0.440 0.917 0.500 CA 1.265 25 residues pruned to eliminate duplicates Z: 29 18.539 1.927 0.764 0.459 0.857 0.607 CB 1.255 29 residues pruned to eliminate duplicates Z: 34 20.303 1.924 0.561 0.378 0.939 0.576 CA 1.427 34 residues pruned to eliminate duplicates Z: 24 16.980 1.870 0.678 0.403 0.913 0.609 CB 1.369 24 residues pruned to eliminate duplicates Z: 47 23.115 1.850 0.667 0.450 0.891 0.630 CA 1.305 59 residues pruned to eliminate duplicates Z: 25 13.079 1.819 0.662 0.347 0.917 0.583 CB 1.138 25 residues pruned to eliminate duplicates Z: 26 18.226 1.949 0.513 0.439 0.960 0.680 CB 1.372 26 residues pruned to eliminate duplicates Z: 14 13.247 1.822 0.945 0.513 0.846 0.538 CB 1.210 14 residues pruned to eliminate duplicates Z: 29 14.490 1.789 0.769 0.321 0.821 0.500 CB 1.283 29 residues pruned to eliminate duplicates Z: 33 17.507 1.857 0.598 0.404 0.906 0.594 CB 1.272 33 residues pruned to eliminate duplicates Z: 26 11.651 1.848 0.508 0.270 0.840 0.360 CB 1.292 26 residues pruned to eliminate duplicates Z: 42 22.439 1.917 0.628 0.390 0.927 0.561 CB 1.362 42 residues pruned to eliminate duplicates Z: 23 15.842 1.943 0.780 0.422 0.864 0.455 CB 1.227 23 residues pruned to eliminate duplicates Z: 29 20.219 1.886 0.853 0.392 0.964 0.464 CB 1.271 29 residues pruned to eliminate duplicates Z: 25 14.395 1.859 0.627 0.324 0.958 0.500 CB 1.231 25 residues pruned to eliminate duplicates Z: 23 14.310 1.859 0.562 0.345 0.955 0.455 CB 1.302 23 residues pruned to eliminate duplicates Z: 34 18.638 1.841 0.790 0.352 0.909 0.576 CB 1.272 34 residues pruned to eliminate duplicates Z: 22 14.876 1.896 0.557 0.429 1.000 0.667 CB 1.184 22 residues pruned to eliminate duplicates Z: 31 20.260 1.896 0.722 0.418 0.933 0.467 CB 1.322 31 residues pruned to eliminate duplicates Z: 33 23.018 1.945 0.718 0.437 0.938 0.656 CB 1.387 33 residues pruned to eliminate duplicates Z: 33 21.680 1.927 0.805 0.389 0.938 0.500 CB 1.323 33 residues pruned to eliminate duplicates Z: 12 7.686 1.863 0.553 0.333 0.727 0.455 CB 1.322 12 residues pruned to eliminate duplicates Z: 11 9.343 1.929 0.741 0.382 0.800 0.500 CA 1.248 11 residues pruned to eliminate duplicates Z: 10 15.905 2.164 0.795 0.408 1.000 0.667 CB 1.502 10 residues pruned to eliminate duplicates Z: 6 3.785 1.828 0.834 0.472 0.800 0.600 CA 0.650 6 residues pruned to eliminate duplicates Z: 11 9.762 1.922 0.595 0.355 1.000 0.500 CA 1.177 11 residues pruned to eliminate duplicates Z: 27 14.683 1.918 0.662 0.290 0.885 0.500 CB 1.293 27 residues pruned to eliminate duplicates Z: 12 10.769 1.895 0.737 0.374 1.000 0.455 CA 1.129 12 residues pruned to eliminate duplicates Z: 8 8.354 2.019 0.792 0.315 0.857 0.429 CA 1.250 8 residues pruned to eliminate duplicates Z: 11 7.918 1.983 0.680 0.394 0.900 0.500 CA 0.934 11 residues pruned to eliminate duplicates Z: 18 9.646 1.681 0.686 0.315 0.824 0.588 CA 1.230 18 residues pruned to eliminate duplicates Z: 13 8.097 1.832 0.511 0.211 0.833 0.333 CB 1.425 13 residues pruned to eliminate duplicates Z: 7 5.459 1.714 0.451 0.517 1.000 0.667 CB 0.881 11 residues pruned to eliminate duplicates Z: 8 3.144 1.387 0.470 0.493 1.000 0.286 CB 0.587 Z: 7 3.524 1.897 0.506 0.268 0.833 0.333 CA 0.787 7 residues pruned to eliminate duplicates Z: 17 15.221 1.972 0.808 0.428 0.812 0.562 CA 1.416 17 residues pruned to eliminate duplicates Z: 17 15.990 1.946 0.727 0.473 0.875 0.625 CA 1.397 17 residues pruned to eliminate duplicates Z: 28 16.897 1.939 0.454 0.446 0.926 0.593 CB 1.317 28 residues pruned to eliminate duplicates Z: 25 16.989 1.915 0.542 0.406 0.958 0.625 CA 1.352 25 residues pruned to eliminate duplicates Z: 6 5.342 1.497 0.473 0.432 1.000 0.800 CA 1.162 Z: 6 4.572 1.642 0.737 0.100 1.000 0.600 CA 1.194 5 residues pruned to eliminate duplicates Z: 6 6.347 1.655 0.736 0.354 1.000 0.600 CA 1.156 5 residues pruned to eliminate duplicates Z: 7 3.153 1.586 0.073 0.359 0.833 0.167 CA 1.056 15 residues pruned to eliminate duplicates Z: 40 20.349 1.932 0.578 0.370 0.923 0.538 CB 1.330 40 residues pruned to eliminate duplicates Z: 29 16.978 1.870 0.627 0.370 0.893 0.571 CB 1.358 29 residues pruned to eliminate duplicates Z: 32 16.824 1.923 0.506 0.424 0.871 0.484 CA 1.297 32 residues pruned to eliminate duplicates Z: 37 17.995 1.913 0.457 0.364 0.917 0.444 CB 1.359 37 residues pruned to eliminate duplicates Z: 10 8.841 1.790 0.387 0.414 0.889 0.556 N 1.461 10 residues pruned to eliminate duplicates Z: 16 9.563 1.879 0.380 0.349 0.867 0.400 CB 1.294 18 residues pruned to eliminate duplicates Z: 6 6.379 1.810 0.783 0.383 1.000 0.800 CB 1.002 6 residues pruned to eliminate duplicates Z: 9 8.018 1.947 0.615 0.458 0.750 0.500 CB 1.254 9 residues pruned to eliminate duplicates Z: 9 6.997 1.954 0.433 0.376 0.750 0.500 CB 1.345 9 residues pruned to eliminate duplicates Z: 10 5.663 1.822 0.479 0.248 0.667 0.333 N 1.406 10 residues pruned to eliminate duplicates Z: 9 4.672 1.932 0.413 0.191 0.750 0.625 CA 1.168 9 residues pruned to eliminate duplicates Z: 9 6.108 1.889 0.233 0.317 0.875 0.750 CA 1.297 9 residues pruned to eliminate duplicates Z: 29 14.761 2.012 0.441 0.336 0.857 0.500 CA 1.342 29 residues pruned to eliminate duplicates Z: 28 16.653 2.045 0.603 0.351 0.778 0.519 CA 1.478 28 residues pruned to eliminate duplicates Z: 28 15.962 2.044 0.464 0.370 0.815 0.593 CA 1.449 28 residues pruned to eliminate duplicates Z: 13 15.815 2.181 0.664 0.421 0.917 0.500 CA 1.490 13 residues pruned to eliminate duplicates Z: 36 23.045 2.017 0.549 0.438 0.943 0.571 CA 1.410 36 residues pruned to eliminate duplicates Z: 27 19.057 2.045 0.509 0.369 0.962 0.538 CA 1.450 37 residues pruned to eliminate duplicates Z: 25 17.319 2.093 0.518 0.403 0.875 0.583 CA 1.409 25 residues pruned to eliminate duplicates Z: 26 17.403 2.127 0.372 0.341 0.960 0.520 CA 1.477 26 residues pruned to eliminate duplicates Z: 14 13.631 2.142 0.618 0.378 0.846 0.538 CA 1.470 14 residues pruned to eliminate duplicates Z: 25 17.875 2.149 0.442 0.385 0.917 0.625 CA 1.451 25 residues pruned to eliminate duplicates Z: 29 16.319 2.012 0.494 0.346 0.929 0.679 CA 1.306 29 residues pruned to eliminate duplicates Z: 23 14.643 2.130 0.562 0.313 0.818 0.682 CA 1.410 23 residues pruned to eliminate duplicates Z: 25 14.580 2.092 0.488 0.343 0.875 0.583 CA 1.295 25 residues pruned to eliminate duplicates Z: 17 10.799 1.998 0.333 0.349 0.938 0.688 CA 1.273 17 residues pruned to eliminate duplicates Z: 25 18.777 2.116 0.532 0.343 0.917 0.625 CA 1.530 25 residues pruned to eliminate duplicates Z: 47 20.920 1.986 0.479 0.360 0.913 0.522 CA 1.338 47 residues pruned to eliminate duplicates Z: 26 18.096 2.081 0.629 0.343 0.920 0.600 CA 1.377 26 residues pruned to eliminate duplicates Z: 36 25.798 2.062 0.606 0.446 0.943 0.657 CA 1.477 36 residues pruned to eliminate duplicates Z: 13 15.306 2.104 0.455 0.457 1.000 0.583 CA 1.508 13 residues pruned to eliminate duplicates Z: 28 17.371 2.044 0.584 0.363 0.852 0.519 CA 1.405 28 residues pruned to eliminate duplicates Z: 27 18.378 2.044 0.622 0.355 0.962 0.577 CA 1.322 27 residues pruned to eliminate duplicates Z: 28 20.187 2.031 0.536 0.352 0.926 0.556 CA 1.579 28 residues pruned to eliminate duplicates Z: 42 17.455 1.930 0.641 0.331 0.805 0.561 CA 1.288 42 residues pruned to eliminate duplicates Z: 9 7.255 1.748 0.423 0.452 0.875 0.750 CB 1.237 9 residues pruned to eliminate duplicates Z: 7 4.597 1.728 -0.028 0.560 0.833 0.667 CB 1.265 7 residues pruned to eliminate duplicates Z: 26 10.371 1.818 0.366 0.357 0.880 0.480 CB 1.108 26 residues pruned to eliminate duplicates Z: 14 17.914 2.016 0.854 0.481 0.923 0.462 CB 1.468 14 residues pruned to eliminate duplicates Z: 46 20.420 1.926 0.437 0.435 0.889 0.622 CA 1.323 46 residues pruned to eliminate duplicates Z: 52 24.209 2.006 0.608 0.443 0.882 0.569 CA 1.263 58 residues pruned to eliminate duplicates Z: 24 15.164 1.953 0.336 0.422 0.913 0.652 CB 1.440 24 residues pruned to eliminate duplicates Z: 24 14.460 1.935 0.461 0.397 0.870 0.652 CB 1.368 24 residues pruned to eliminate duplicates Z: 20 12.085 1.886 0.547 0.404 0.895 0.684 CB 1.175 20 residues pruned to eliminate duplicates Z: 47 17.806 1.915 0.446 0.435 0.826 0.630 CA 1.228 47 residues pruned to eliminate duplicates Z: 30 17.732 1.999 0.302 0.429 0.931 0.586 CB 1.462 30 residues pruned to eliminate duplicates Z: 16 12.788 2.024 0.391 0.441 0.867 0.600 CB 1.437 16 residues pruned to eliminate duplicates Z: 21 9.909 1.908 0.379 0.298 0.850 0.500 CB 1.241 21 residues pruned to eliminate duplicates Z: 22 12.118 1.967 0.493 0.306 0.857 0.381 CB 1.303 22 residues pruned to eliminate duplicates Z: 23 16.864 1.944 0.668 0.440 0.864 0.591 CB 1.365 23 residues pruned to eliminate duplicates Z: 24 12.033 1.845 0.451 0.377 0.783 0.391 CB 1.365 24 residues pruned to eliminate duplicates Z: 79 28.297 1.899 0.561 0.403 0.897 0.538 CB 1.334 79 residues pruned to eliminate duplicates Z: 26 17.883 1.968 0.620 0.414 0.840 0.520 CA 1.462 26 residues pruned to eliminate duplicates Z: 47 23.640 1.952 0.566 0.445 0.870 0.500 CB 1.386 47 residues pruned to eliminate duplicates Z: 41 19.707 1.869 0.558 0.429 0.975 0.525 CA 1.182 41 residues pruned to eliminate duplicates Z: 11 7.189 1.876 0.192 0.401 0.800 0.500 CA 1.410 11 residues pruned to eliminate duplicates Z: 35 21.102 1.995 0.540 0.393 0.912 0.618 CB 1.448 35 residues pruned to eliminate duplicates Z: 36 18.106 1.960 0.529 0.360 0.886 0.571 CB 1.341 36 residues pruned to eliminate duplicates Z: 40 19.674 1.854 0.728 0.447 0.897 0.564 CA 1.158 40 residues pruned to eliminate duplicates Z: 45 18.069 1.871 0.532 0.382 0.886 0.523 CA 1.216 45 residues pruned to eliminate duplicates Z: 62 24.843 1.934 0.534 0.390 0.885 0.557 CB 1.362 62 residues pruned to eliminate duplicates Z: 29 19.956 1.992 0.698 0.437 0.893 0.536 CA 1.334 29 residues pruned to eliminate duplicates Z: 22 13.884 1.916 0.617 0.459 0.952 0.619 CA 1.071 22 residues pruned to eliminate duplicates Z: 30 15.364 1.913 0.527 0.398 0.897 0.448 CA 1.213 30 residues pruned to eliminate duplicates Z: 28 16.459 1.909 0.542 0.411 0.963 0.630 CA 1.227 28 residues pruned to eliminate duplicates Z: 8 7.597 1.775 0.904 0.576 1.000 0.857 CA 0.789 8 residues pruned to eliminate duplicates Z: 31 17.039 1.914 0.668 0.379 0.933 0.467 CA 1.187 31 residues pruned to eliminate duplicates Z: 30 14.249 1.888 0.555 0.362 0.862 0.483 CA 1.213 30 residues pruned to eliminate duplicates Z: 31 15.741 1.935 0.518 0.322 0.967 0.533 CA 1.232 31 residues pruned to eliminate duplicates Z: 26 14.119 1.991 0.525 0.321 0.880 0.320 CA 1.287 26 residues pruned to eliminate duplicates Z: 38 16.154 1.810 0.589 0.400 0.865 0.514 CA 1.186 38 residues pruned to eliminate duplicates Z: 21 11.927 1.862 0.595 0.337 0.900 0.450 CA 1.192 21 residues pruned to eliminate duplicates Z: 40 14.627 1.833 0.576 0.309 0.923 0.513 CA 1.086 40 residues pruned to eliminate duplicates Z: 14 7.719 1.940 0.373 0.333 0.846 0.538 CA 1.140 Z: 7 2.505 1.611 0.324 0.382 0.833 0.333 CA 0.653 7 residues pruned to eliminate duplicates Z: 40 18.244 1.876 0.658 0.346 0.923 0.641 CA 1.202 54 residues pruned to eliminate duplicates Z: 38 16.716 1.942 0.443 0.381 0.865 0.486 CA 1.286 38 residues pruned to eliminate duplicates Z: 12 8.570 1.822 0.449 0.301 1.000 0.455 CA 1.221 Z: 6 2.382 1.347 1.212 0.134 0.600 0.000 O 0.939 6 residues pruned to eliminate duplicates Z: 36 21.330 1.979 0.549 0.405 0.914 0.571 CB 1.421 36 residues pruned to eliminate duplicates Z: 15 11.488 1.893 0.498 0.436 0.929 0.643 CA 1.245 15 residues pruned to eliminate duplicates Z: 24 12.958 1.923 0.368 0.392 0.826 0.478 CA 1.394 24 residues pruned to eliminate duplicates Z: 38 17.414 1.964 0.366 0.389 0.811 0.595 CA 1.482 38 residues pruned to eliminate duplicates Z: 6 4.849 1.922 0.138 0.593 0.800 0.400 CA 1.133 6 residues pruned to eliminate duplicates Z: 36 15.321 1.965 0.265 0.380 0.800 0.629 CA 1.478 36 residues pruned to eliminate duplicates Z: 15 8.074 1.893 0.245 0.351 0.786 0.571 CB 1.369 15 residues pruned to eliminate duplicates Z: 22 13.041 1.967 0.294 0.396 0.857 0.619 CA 1.456 22 residues pruned to eliminate duplicates Z: 11 6.582 1.963 0.435 0.389 0.700 0.400 CA 1.187 11 residues pruned to eliminate duplicates Z: 42 20.308 1.892 0.514 0.441 0.854 0.585 CB 1.377 42 residues pruned to eliminate duplicates Z: 31 14.587 1.855 0.426 0.383 0.833 0.567 CB 1.367 31 residues pruned to eliminate duplicates Z: 8 6.562 1.731 0.541 0.344 1.000 0.429 CB 1.102 8 residues pruned to eliminate duplicates Z: 8 3.063 1.690 0.411 0.390 0.714 0.571 CB 0.764 8 residues pruned to eliminate duplicates Z: 12 5.642 1.718 0.332 0.403 0.909 0.455 CB 0.906 12 residues pruned to eliminate duplicates Z: 10 6.578 1.710 0.570 0.462 0.778 0.667 CB 1.092 10 residues pruned to eliminate duplicates Z: 27 13.249 1.868 0.389 0.449 0.923 0.538 CB 1.143 27 residues pruned to eliminate duplicates Z: 22 15.167 1.928 0.501 0.538 0.952 0.619 CB 1.157 22 residues pruned to eliminate duplicates 372 residues left after pruning, divided into chains as follows: A: 102 B: 22 C: 21 D: 47 E: 162 F: 8 G: 10 CC for partial structure against native data = 32.23 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.538, Connect. = 0.707 for dens.mod. cycle 1 = 0.300, Contrast = 0.611, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.742, Connect. = 0.764 for dens.mod. cycle 3 = 0.300, Contrast = 0.750, Connect. = 0.766 for dens.mod. cycle 4 = 0.300, Contrast = 0.759, Connect. = 0.768 for dens.mod. cycle 5 = 0.300, Contrast = 0.761, Connect. = 0.769 for dens.mod. cycle 6 = 0.300, Contrast = 0.763, Connect. = 0.770 for dens.mod. cycle 7 = 0.300, Contrast = 0.763, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.763, Connect. = 0.773 for dens.mod. cycle 9 = 0.300, Contrast = 0.762, Connect. = 0.774 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2165 peaks > 0.5 sigma used to seed fragment search Space for about 624 unique residues taking solvent into account 441 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 45 22.243 1.981 0.625 0.307 0.886 0.477 CA 1.457 B: 45 18.247 2.063 0.410 0.298 0.864 0.614 CA 1.371 45 residues pruned to eliminate duplicates C: 10 6.186 1.892 0.149 0.435 0.778 0.667 CA 1.304 D: 8 14.966 1.904 1.191 0.701 1.000 0.571 CB 1.129 E: 14 9.435 1.860 0.410 0.325 0.846 0.462 CA 1.428 9 residues pruned to eliminate duplicates F: 97 39.887 2.065 0.697 0.405 0.948 0.594 CA 1.354 51 residues pruned to eliminate duplicates G: 18 13.160 1.893 0.568 0.473 0.882 0.706 CA 1.253 18 residues pruned to eliminate duplicates H: 54 22.688 2.066 0.385 0.322 0.925 0.528 CA 1.433 54 residues pruned to eliminate duplicates I: 41 21.862 2.055 0.613 0.418 0.850 0.625 CB 1.336 41 residues pruned to eliminate duplicates J: 11 7.689 1.848 0.176 0.408 0.900 0.400 CB 1.369 11 residues pruned to eliminate duplicates K: 7 5.261 1.772 0.061 0.723 1.000 0.833 C 0.934 L: 10 15.462 2.018 0.907 0.640 0.889 0.667 CA 1.322 M: 16 18.207 2.086 0.766 0.477 0.933 0.400 CA 1.399 10 residues pruned to eliminate duplicates N: 29 15.972 1.931 0.364 0.451 0.929 0.607 CA 1.298 O: 13 9.632 1.992 0.639 0.317 0.833 0.583 CB 1.251 P: 36 17.734 1.806 0.469 0.435 0.857 0.686 CB 1.409 Q: 96 38.735 2.080 0.694 0.399 0.905 0.642 CA 1.385 96 residues pruned to eliminate duplicates R: 10 6.395 1.631 0.642 0.521 0.778 0.444 CB 1.002 10 residues pruned to eliminate duplicates S: 38 19.215 2.067 0.490 0.336 0.865 0.514 CA 1.419 38 residues pruned to eliminate duplicates T: 29 18.064 2.043 0.681 0.333 0.893 0.429 CA 1.337 15 residues pruned to eliminate duplicates U: 17 16.482 1.958 0.848 0.463 0.875 0.688 CA 1.352 V: 38 21.931 2.099 0.514 0.439 0.919 0.622 CA 1.316 W: 63 29.461 2.027 0.533 0.417 0.919 0.581 CA 1.428 63 residues pruned to eliminate duplicates X: 37 22.804 2.094 0.585 0.400 0.917 0.528 CB 1.388 37 residues pruned to eliminate duplicates Y: 17 14.173 1.945 0.455 0.469 0.875 0.562 CA 1.476 17 residues pruned to eliminate duplicates Z: 7 7.371 1.618 0.591 0.773 0.833 0.500 CA 1.102 Z: 39 20.712 1.993 0.488 0.486 1.000 0.553 CA 1.149 38 residues pruned to eliminate duplicates Z: 23 14.751 1.991 0.381 0.446 0.818 0.545 CB 1.478 13 residues pruned to eliminate duplicates Z: 9 10.818 1.854 0.868 0.514 0.875 0.750 CB 1.245 9 residues pruned to eliminate duplicates Z: 37 20.164 2.046 0.496 0.393 0.889 0.556 CA 1.384 11 residues pruned to eliminate duplicates Z: 11 7.952 1.977 0.728 0.359 0.700 0.400 CA 1.223 11 residues pruned to eliminate duplicates Z: 14 21.498 2.149 0.795 0.565 1.000 0.615 CB 1.451 16 residues pruned to eliminate duplicates Z: 85 35.830 2.027 0.750 0.405 0.881 0.595 CA 1.382 85 residues pruned to eliminate duplicates Z: 26 18.028 2.028 0.651 0.426 0.920 0.440 CA 1.265 26 residues pruned to eliminate duplicates Z: 25 17.739 2.020 0.422 0.475 0.917 0.625 CB 1.411 25 residues pruned to eliminate duplicates Z: 18 14.352 1.876 0.591 0.444 0.882 0.588 CA 1.400 18 residues pruned to eliminate duplicates Z: 17 9.387 1.716 0.662 0.380 0.812 0.500 CB 1.152 Z: 39 26.102 2.094 0.800 0.429 0.868 0.658 CB 1.393 39 residues pruned to eliminate duplicates Z: 9 10.575 1.893 0.583 0.437 0.875 0.625 CA 1.521 9 residues pruned to eliminate duplicates Z: 12 11.520 2.139 0.483 0.408 0.818 0.545 CA 1.474 12 residues pruned to eliminate duplicates Z: 29 14.534 1.960 0.528 0.321 0.786 0.464 CB 1.423 20 residues pruned to eliminate duplicates Z: 59 26.260 2.065 0.544 0.396 0.879 0.552 CA 1.373 59 residues pruned to eliminate duplicates Z: 11 4.765 1.407 0.229 0.656 0.800 0.700 CA 0.943 9 residues pruned to eliminate duplicates Z: 7 5.517 1.920 0.211 0.572 0.833 0.667 CA 1.085 7 residues pruned to eliminate duplicates Z: 12 6.819 1.712 0.193 0.338 0.818 0.364 O 1.468 12 residues pruned to eliminate duplicates Z: 47 23.899 2.029 0.523 0.401 0.935 0.696 CA 1.354 49 residues pruned to eliminate duplicates Z: 24 8.841 1.738 0.657 0.308 0.783 0.478 CB 1.013 6 residues pruned to eliminate duplicates Z: 10 18.409 2.039 0.793 0.658 0.889 0.778 CA 1.630 10 residues pruned to eliminate duplicates Z: 40 23.474 2.049 0.631 0.460 0.897 0.436 CA 1.306 40 residues pruned to eliminate duplicates Z: 23 18.707 1.932 0.865 0.464 0.864 0.545 CA 1.330 23 residues pruned to eliminate duplicates Z: 8 7.495 1.649 0.911 0.518 0.857 0.429 CB 1.030 Z: 36 18.884 2.020 0.383 0.358 0.943 0.543 CA 1.412 36 residues pruned to eliminate duplicates Z: 11 7.251 1.864 0.309 0.329 0.900 0.500 CA 1.260 11 residues pruned to eliminate duplicates Z: 10 13.273 1.899 0.968 0.408 1.000 0.667 CA 1.304 Z: 43 18.785 1.966 0.540 0.334 0.857 0.500 CA 1.340 43 residues pruned to eliminate duplicates Z: 44 23.015 2.076 0.465 0.414 0.930 0.651 CA 1.358 44 residues pruned to eliminate duplicates Z: 10 5.172 1.811 -0.207 0.438 0.889 0.556 CB 1.441 10 residues pruned to eliminate duplicates Z: 28 15.341 2.101 0.501 0.323 0.852 0.593 CA 1.336 28 residues pruned to eliminate duplicates Z: 39 16.922 1.844 0.382 0.432 0.868 0.553 CB 1.332 39 residues pruned to eliminate duplicates Z: 17 13.609 2.059 0.534 0.397 0.938 0.562 CA 1.280 17 residues pruned to eliminate duplicates Z: 9 4.476 1.886 0.087 0.246 0.875 0.500 CB 1.182 7 residues pruned to eliminate duplicates Z: 24 15.983 2.006 0.570 0.384 0.783 0.609 CB 1.529 24 residues pruned to eliminate duplicates Z: 51 26.000 2.050 0.681 0.372 0.860 0.540 CA 1.422 51 residues pruned to eliminate duplicates Z: 98 34.680 2.056 0.586 0.379 0.887 0.546 CA 1.385 98 residues pruned to eliminate duplicates Z: 15 14.769 1.989 0.615 0.413 0.929 0.857 CB 1.450 12 residues pruned to eliminate duplicates Z: 37 17.040 2.020 0.403 0.389 0.917 0.472 CA 1.230 37 residues pruned to eliminate duplicates Z: 16 17.049 2.007 0.685 0.524 0.867 0.733 CA 1.467 16 residues pruned to eliminate duplicates Z: 14 11.824 1.962 0.461 0.404 0.923 0.615 CA 1.371 14 residues pruned to eliminate duplicates Z: 9 7.607 1.919 0.164 0.367 1.000 0.375 CA 1.389 9 residues pruned to eliminate duplicates Z: 6 3.328 1.816 0.067 0.495 0.800 0.600 N 0.964 Z: 8 5.390 1.821 0.217 0.434 0.857 0.857 CB 1.148 8 residues pruned to eliminate duplicates Z: 36 18.068 1.866 0.608 0.379 0.886 0.457 CA 1.308 42 residues pruned to eliminate duplicates Z: 28 18.643 2.053 0.477 0.422 0.926 0.481 CA 1.385 28 residues pruned to eliminate duplicates Z: 26 16.558 2.062 0.473 0.381 0.840 0.640 CA 1.474 26 residues pruned to eliminate duplicates Z: 7 6.873 1.502 0.281 0.792 1.000 0.833 CA 1.129 9 residues pruned to eliminate duplicates 7 1.797 1.596 -0.026 0.353 0.667 0.500 C 0.830 ? Z: 8 3.065 1.626 -0.066 0.534 0.857 0.571 C 0.861 Z: 24 11.643 1.926 0.443 0.314 0.739 0.609 CA 1.452 24 residues pruned to eliminate duplicates Z: 11 8.039 1.752 0.495 0.519 0.900 0.600 CB 1.057 11 residues pruned to eliminate duplicates Z: 9 4.610 1.552 0.254 0.371 0.750 0.500 N 1.282 Z: 7 6.279 1.561 0.517 0.697 1.000 0.833 CB 0.905 7 residues pruned to eliminate duplicates Z: 41 17.986 1.979 0.483 0.412 0.850 0.450 CA 1.250 41 residues pruned to eliminate duplicates Z: 67 29.467 2.043 0.550 0.374 0.909 0.530 CA 1.442 67 residues pruned to eliminate duplicates Z: 40 27.465 1.992 0.812 0.419 0.923 0.615 CA 1.436 39 residues pruned to eliminate duplicates Z: 7 3.657 1.682 -0.049 0.572 0.667 0.667 CB 1.305 Z: 48 21.408 2.013 0.404 0.411 0.894 0.553 CA 1.357 48 residues pruned to eliminate duplicates Z: 19 13.388 1.956 0.458 0.382 0.889 0.278 CA 1.412 19 residues pruned to eliminate duplicates Z: 36 24.257 2.106 0.670 0.422 0.914 0.514 CA 1.382 36 residues pruned to eliminate duplicates Z: 6 3.471 1.570 0.105 0.435 0.800 0.600 CB 1.196 6 1.622 1.705 -0.061 0.293 0.800 0.400 CB 0.714 ? Z: 34 18.559 1.910 0.658 0.390 0.848 0.636 CA 1.351 34 residues pruned to eliminate duplicates Z: 6 4.753 1.774 -0.155 0.759 1.000 0.800 CB 1.126 Z: 40 24.169 2.013 0.586 0.443 0.949 0.538 CA 1.354 40 residues pruned to eliminate duplicates Z: 36 19.610 1.961 0.570 0.404 0.914 0.543 CA 1.303 36 residues pruned to eliminate duplicates Z: 23 12.481 1.903 0.479 0.404 0.909 0.500 CB 1.151 23 residues pruned to eliminate duplicates Z: 13 7.735 1.816 0.104 0.486 1.000 0.583 CA 1.130 13 residues pruned to eliminate duplicates Z: 28 16.327 1.815 0.691 0.396 0.815 0.519 CA 1.403 28 residues pruned to eliminate duplicates Z: 10 12.734 1.956 0.546 0.694 1.000 0.667 CA 1.175 10 residues pruned to eliminate duplicates Z: 11 8.800 1.864 0.097 0.506 1.000 0.700 CB 1.352 11 residues pruned to eliminate duplicates Z: 19 14.994 1.829 0.698 0.467 1.000 0.500 CA 1.176 18 residues pruned to eliminate duplicates Z: 6 2.671 1.321 0.931 0.560 0.600 0.600 C 0.737 6 residues pruned to eliminate duplicates 7 1.073 1.435 -0.091 0.244 0.667 0.333 N 0.677 ? Z: 16 11.494 1.960 0.423 0.386 0.867 0.533 CA 1.385 16 residues pruned to eliminate duplicates Z: 22 12.506 1.926 0.414 0.437 0.857 0.571 CB 1.247 14 residues pruned to eliminate duplicates Z: 18 9.143 1.802 0.205 0.465 0.882 0.706 CA 1.200 18 residues pruned to eliminate duplicates Z: 7 13.034 1.837 0.881 0.763 1.000 0.667 CB 1.219 7 residues pruned to eliminate duplicates Z: 6 4.544 1.803 -0.131 0.426 1.000 0.400 N 1.401 Z: 38 19.480 2.023 0.503 0.454 0.919 0.541 CA 1.201 38 residues pruned to eliminate duplicates Z: 6 5.252 1.726 0.075 0.551 1.000 0.600 CA 1.204 6 residues pruned to eliminate duplicates Z: 20 10.184 1.882 0.600 0.397 0.842 0.579 CA 1.027 20 residues pruned to eliminate duplicates Z: 11 13.349 1.935 0.879 0.546 1.000 0.800 CA 1.110 11 residues pruned to eliminate duplicates Z: 33 25.691 2.114 0.722 0.482 0.906 0.656 CA 1.403 33 residues pruned to eliminate duplicates Z: 18 10.727 1.867 0.383 0.511 0.824 0.529 CA 1.210 18 residues pruned to eliminate duplicates Z: 62 25.948 1.928 0.491 0.396 0.934 0.574 CA 1.380 61 residues pruned to eliminate duplicates Z: 9 8.304 1.812 0.624 0.627 1.000 0.875 CA 0.885 9 residues pruned to eliminate duplicates Z: 8 8.684 1.916 0.266 0.434 1.000 0.571 CB 1.449 Z: 6 2.904 1.673 0.080 0.458 0.800 0.600 O 0.938 Z: 7 4.793 1.643 -0.123 0.522 1.000 0.667 CA 1.330 6 residues pruned to eliminate duplicates Z: 16 10.214 1.856 0.400 0.444 0.800 0.667 CB 1.344 16 residues pruned to eliminate duplicates Z: 9 7.278 1.724 0.654 0.492 0.750 0.625 CA 1.214 9 residues pruned to eliminate duplicates Z: 37 18.816 1.943 0.464 0.430 0.889 0.500 CA 1.333 37 residues pruned to eliminate duplicates Z: 10 6.353 1.799 0.464 0.354 0.778 0.333 CB 1.211 10 residues pruned to eliminate duplicates Z: 16 14.810 1.962 0.411 0.503 1.000 0.600 CA 1.377 16 residues pruned to eliminate duplicates Z: 10 12.465 2.137 0.605 0.591 0.889 0.778 CA 1.249 10 residues pruned to eliminate duplicates Z: 7 4.600 1.597 0.168 0.511 0.833 0.500 CA 1.194 7 residues pruned to eliminate duplicates Z: 12 13.561 1.929 0.767 0.577 0.909 0.727 CA 1.225 12 residues pruned to eliminate duplicates 6 1.978 1.420 0.173 0.709 1.000 1.000 CB 0.439 ? Z: 6 2.412 1.480 0.695 0.312 0.600 0.400 CA 0.883 Z: 32 16.321 1.952 0.395 0.383 0.935 0.548 CA 1.304 30 residues pruned to eliminate duplicates Z: 6 5.387 1.718 0.682 0.574 0.800 0.800 CB 0.971 Z: 10 4.040 1.606 -0.188 0.687 0.889 0.667 CB 0.979 8 residues pruned to eliminate duplicates Z: 6 4.799 1.699 0.272 0.631 0.800 0.600 N 1.098 Z: 10 5.345 1.513 0.198 0.440 0.889 0.778 CB 1.177 Z: 27 14.835 2.036 0.471 0.411 0.923 0.462 CA 1.156 27 residues pruned to eliminate duplicates Z: 20 19.555 2.032 0.724 0.501 0.947 0.684 CA 1.351 20 residues pruned to eliminate duplicates Z: 26 15.990 1.920 0.808 0.402 0.800 0.520 CA 1.277 26 residues pruned to eliminate duplicates Z: 27 23.556 2.043 0.722 0.437 0.923 0.615 CA 1.517 27 residues pruned to eliminate duplicates Z: 41 23.766 2.058 0.604 0.479 0.900 0.525 CA 1.292 41 residues pruned to eliminate duplicates Z: 41 25.607 2.045 0.707 0.458 0.900 0.675 CA 1.344 41 residues pruned to eliminate duplicates Z: 7 3.131 1.352 0.802 0.425 0.833 0.500 CB 0.681 Z: 46 19.170 1.981 0.347 0.399 0.889 0.622 CA 1.340 46 residues pruned to eliminate duplicates Z: 11 8.601 1.832 0.031 0.542 1.000 0.800 CA 1.383 11 residues pruned to eliminate duplicates Z: 38 18.491 1.851 0.565 0.382 0.919 0.595 CA 1.295 38 residues pruned to eliminate duplicates Z: 10 5.906 1.797 0.330 0.363 0.667 0.556 CB 1.431 Z: 12 3.592 1.525 0.523 0.283 0.727 0.455 CB 0.819 7 residues pruned to eliminate duplicates Z: 14 14.299 2.014 0.683 0.487 0.846 0.615 CA 1.400 14 residues pruned to eliminate duplicates Z: 7 3.507 1.527 0.886 0.437 0.500 0.500 O 1.061 Z: 27 21.086 2.137 0.743 0.379 0.923 0.538 CA 1.369 27 residues pruned to eliminate duplicates Z: 23 16.219 2.056 0.428 0.466 0.955 0.545 CA 1.279 23 residues pruned to eliminate duplicates Z: 30 20.366 2.000 0.625 0.433 0.931 0.655 CA 1.339 30 residues pruned to eliminate duplicates 6 1.632 1.424 0.136 0.650 0.800 0.800 CB 0.491 ? Z: 12 10.531 1.688 0.643 0.464 0.909 0.545 N 1.306 3 residues pruned to eliminate duplicates Z: 6 2.555 1.577 -0.174 0.672 1.000 0.800 CB 0.749 5 residues pruned to eliminate duplicates Z: 13 8.471 1.788 0.389 0.618 0.917 0.667 CB 0.961 13 residues pruned to eliminate duplicates Z: 7 4.305 1.731 0.214 0.547 0.833 0.667 C 0.958 7 residues pruned to eliminate duplicates Z: 48 15.726 1.825 0.341 0.350 0.872 0.489 CB 1.265 48 residues pruned to eliminate duplicates Z: 8 4.775 1.730 0.667 0.453 0.714 0.571 CB 0.920 8 residues pruned to eliminate duplicates Z: 29 18.755 1.989 0.509 0.476 0.929 0.536 CA 1.303 29 residues pruned to eliminate duplicates Z: 26 10.766 1.947 0.469 0.307 0.800 0.400 CA 1.166 26 residues pruned to eliminate duplicates Z: 19 16.278 1.809 0.664 0.539 0.944 0.611 CA 1.299 19 residues pruned to eliminate duplicates Z: 13 13.913 1.886 0.681 0.562 0.833 0.750 CA 1.432 13 residues pruned to eliminate duplicates Z: 8 2.059 1.490 -0.105 0.382 0.571 0.429 C 1.157 Z: 52 18.237 1.975 0.577 0.281 0.843 0.451 CA 1.245 52 residues pruned to eliminate duplicates Z: 27 18.941 2.059 0.519 0.445 1.000 0.615 CA 1.257 27 residues pruned to eliminate duplicates Z: 37 20.029 2.068 0.460 0.435 0.917 0.500 CA 1.291 37 residues pruned to eliminate duplicates Z: 10 2.494 1.559 0.222 0.108 0.778 0.556 CB 0.923 7 1.789 1.555 0.109 0.318 0.667 0.333 CB 0.776 ? Z: 13 8.049 1.823 0.138 0.511 0.833 0.667 CB 1.330 8 residues pruned to eliminate duplicates Z: 6 6.723 1.740 0.195 0.646 1.000 0.800 CA 1.261 6 residues pruned to eliminate duplicates Z: 44 16.778 1.926 0.356 0.394 0.814 0.442 CA 1.347 44 residues pruned to eliminate duplicates Z: 6 3.949 1.576 0.328 0.442 0.800 0.600 CB 1.120 Z: 28 17.746 1.942 0.440 0.506 0.926 0.630 CA 1.311 28 residues pruned to eliminate duplicates Z: 43 27.306 2.106 0.611 0.434 0.952 0.643 CA 1.396 54 residues pruned to eliminate duplicates Z: 13 7.025 1.966 0.266 0.327 0.833 0.583 CA 1.182 13 residues pruned to eliminate duplicates Z: 8 3.338 1.552 0.322 0.216 0.857 0.429 CA 1.002 8 residues pruned to eliminate duplicates Z: 14 8.672 1.654 0.637 0.392 0.846 0.385 CB 1.178 14 residues pruned to eliminate duplicates Z: 13 13.736 1.887 0.730 0.569 0.917 0.667 CA 1.240 13 residues pruned to eliminate duplicates Z: 6 3.324 1.927 0.005 0.379 0.800 0.600 CB 1.092 6 residues pruned to eliminate duplicates Z: 27 15.602 1.987 0.565 0.373 0.923 0.577 CA 1.221 27 residues pruned to eliminate duplicates Z: 14 9.125 1.934 0.490 0.339 0.769 0.462 CB 1.361 14 residues pruned to eliminate duplicates Z: 25 22.168 1.994 0.740 0.495 0.917 0.583 CA 1.430 27 residues pruned to eliminate duplicates Z: 9 3.092 1.408 0.368 0.430 0.625 0.375 N 0.977 Z: 6 4.071 1.408 0.494 0.272 1.000 0.400 CB 1.121 Z: 7 6.183 1.969 0.832 0.526 0.667 0.500 CA 1.023 7 residues pruned to eliminate duplicates Z: 11 6.857 1.661 0.621 0.384 0.800 0.500 CB 1.139 Z: 25 22.308 2.096 0.801 0.401 0.958 0.542 CA 1.398 25 residues pruned to eliminate duplicates Z: 15 9.067 1.995 0.603 0.300 0.786 0.429 CA 1.205 15 residues pruned to eliminate duplicates Z: 35 12.404 1.789 0.241 0.333 0.882 0.412 CA 1.303 24 residues pruned to eliminate duplicates Z: 7 2.274 1.435 0.047 0.582 0.833 0.500 CB 0.685 Z: 9 5.424 1.882 0.466 0.472 0.750 0.625 CA 0.953 9 residues pruned to eliminate duplicates Z: 33 15.302 1.806 0.568 0.353 0.844 0.531 CB 1.328 33 residues pruned to eliminate duplicates Z: 7 4.558 1.550 0.317 0.701 1.000 1.000 CA 0.759 Z: 7 3.553 1.407 0.143 0.551 1.000 0.500 CB 0.858 Z: 9 6.758 1.643 0.509 0.505 0.875 0.875 CB 1.095 9 residues pruned to eliminate duplicates Z: 15 9.405 1.873 0.376 0.336 0.929 0.571 CA 1.256 16 residues pruned to eliminate duplicates Z: 39 20.568 2.048 0.778 0.368 0.816 0.500 CB 1.294 39 residues pruned to eliminate duplicates Z: 9 7.304 1.979 0.635 0.372 0.750 0.375 CB 1.220 9 residues pruned to eliminate duplicates Z: 63 25.759 1.991 0.579 0.340 0.903 0.629 CA 1.372 63 residues pruned to eliminate duplicates Z: 28 14.349 1.983 0.393 0.384 0.889 0.630 CA 1.272 28 residues pruned to eliminate duplicates Z: 15 9.980 1.816 0.400 0.416 1.000 0.429 CA 1.146 15 residues pruned to eliminate duplicates Z: 31 20.617 2.041 0.679 0.435 0.900 0.700 CA 1.304 31 residues pruned to eliminate duplicates Z: 39 18.011 2.030 0.485 0.405 0.974 0.553 CA 1.100 39 residues pruned to eliminate duplicates Z: 9 6.933 1.586 0.713 0.529 0.875 0.625 CB 1.002 9 residues pruned to eliminate duplicates Z: 9 14.256 1.757 0.872 0.682 1.000 0.625 CB 1.296 9 residues pruned to eliminate duplicates Z: 6 5.407 1.918 0.381 0.665 0.800 0.400 CA 0.980 6 residues pruned to eliminate duplicates Z: 7 2.361 1.101 1.424 0.390 0.667 0.500 N 0.608 Z: 29 17.978 2.024 0.451 0.466 0.857 0.500 CA 1.396 29 residues pruned to eliminate duplicates Z: 11 7.000 1.553 0.473 0.461 0.900 0.500 N 1.119 11 residues pruned to eliminate duplicates Z: 16 9.351 1.805 0.352 0.493 0.867 0.667 CA 1.150 16 residues pruned to eliminate duplicates Z: 40 21.635 2.024 0.448 0.504 0.923 0.590 CA 1.276 40 residues pruned to eliminate duplicates Z: 11 6.695 1.702 0.371 0.353 0.800 0.600 CA 1.330 11 residues pruned to eliminate duplicates Z: 36 21.845 2.109 0.540 0.396 0.857 0.514 CB 1.479 36 residues pruned to eliminate duplicates Z: 8 7.640 1.811 0.676 0.455 0.714 0.571 CA 1.394 8 residues pruned to eliminate duplicates Z: 21 10.118 1.844 0.294 0.346 0.800 0.550 CA 1.402 21 residues pruned to eliminate duplicates Z: 35 25.664 2.074 0.701 0.443 0.971 0.500 CA 1.363 35 residues pruned to eliminate duplicates Z: 27 15.725 1.963 0.477 0.390 0.846 0.500 CA 1.411 27 residues pruned to eliminate duplicates Z: 11 3.640 1.243 0.552 0.379 0.800 0.700 N 0.849 5 residues pruned to eliminate duplicates Z: 7 9.207 1.789 0.505 0.613 0.833 0.667 N 1.505 7 residues pruned to eliminate duplicates Z: 6 2.034 1.109 0.751 0.630 0.800 0.600 CB 0.518 Z: 6 7.802 1.545 0.964 0.706 1.000 0.800 CA 0.953 Z: 25 14.564 1.964 0.631 0.371 0.792 0.500 CB 1.346 25 residues pruned to eliminate duplicates Z: 36 17.145 2.003 0.426 0.395 0.886 0.457 CA 1.280 36 residues pruned to eliminate duplicates Z: 24 16.005 1.998 0.598 0.493 0.870 0.652 CA 1.212 24 residues pruned to eliminate duplicates Z: 44 22.790 2.056 0.521 0.413 0.930 0.721 CA 1.308 44 residues pruned to eliminate duplicates Z: 8 3.643 1.663 0.253 0.398 0.857 0.429 C 0.858 Z: 11 10.674 1.847 0.852 0.648 0.900 0.800 CB 0.955 6 residues pruned to eliminate duplicates Z: 13 5.664 1.544 0.199 0.370 0.833 0.500 CA 1.217 8 residues pruned to eliminate duplicates Z: 39 19.756 1.959 0.585 0.359 0.921 0.447 CA 1.304 39 residues pruned to eliminate duplicates Z: 17 11.856 1.941 0.474 0.454 0.938 0.500 CA 1.158 17 residues pruned to eliminate duplicates Z: 27 12.272 1.814 0.267 0.445 0.923 0.538 CB 1.200 27 residues pruned to eliminate duplicates Z: 83 31.491 1.995 0.532 0.413 0.915 0.524 CA 1.363 81 residues pruned to eliminate duplicates Z: 59 28.308 2.032 0.694 0.382 0.914 0.603 CA 1.339 69 residues pruned to eliminate duplicates Z: 9 10.221 1.805 0.729 0.626 0.875 0.500 CB 1.175 9 residues pruned to eliminate duplicates Z: 81 34.474 2.022 0.703 0.412 0.925 0.600 CA 1.326 81 residues pruned to eliminate duplicates Z: 7 2.248 1.506 0.864 0.429 0.500 0.333 O 0.704 6 1.010 1.366 0.141 0.100 0.600 0.600 CA 0.805 ? Z: 54 24.221 1.922 0.681 0.386 0.887 0.528 CA 1.310 54 residues pruned to eliminate duplicates Z: 6 9.847 1.688 1.171 0.429 1.000 0.800 CA 1.294 6 residues pruned to eliminate duplicates Z: 6 3.590 1.782 -0.077 0.487 1.000 0.800 CB 0.989 6 residues pruned to eliminate duplicates Z: 7 4.456 1.566 0.493 0.355 0.833 0.500 C 1.093 Z: 8 4.285 1.611 0.709 0.355 1.000 0.571 CB 0.688 Z: 9 7.913 2.028 0.422 0.268 0.875 0.500 CB 1.443 9 residues pruned to eliminate duplicates Z: 21 18.545 2.031 0.522 0.443 0.950 0.700 CA 1.497 21 residues pruned to eliminate duplicates 6 1.159 1.026 0.608 0.296 0.600 0.400 C 0.657 ? Z: 8 3.652 1.822 0.507 0.246 0.857 0.429 CB 0.786 8 residues pruned to eliminate duplicates Z: 8 3.598 1.404 0.981 0.236 0.714 0.429 CB 0.930 Z: 40 19.156 1.998 0.375 0.405 0.974 0.667 CA 1.266 48 residues pruned to eliminate duplicates Z: 59 22.040 2.051 0.459 0.341 0.897 0.517 CA 1.282 59 residues pruned to eliminate duplicates Z: 14 12.810 1.983 0.484 0.564 0.923 0.462 CA 1.230 14 residues pruned to eliminate duplicates Z: 9 2.742 1.515 0.161 0.241 0.875 0.625 CB 0.850 9 residues pruned to eliminate duplicates Z: 17 9.220 1.857 0.515 0.420 0.750 0.438 CA 1.188 17 residues pruned to eliminate duplicates Z: 6 8.399 1.646 0.828 0.604 1.000 0.800 CB 1.131 8 residues pruned to eliminate duplicates Z: 9 5.662 1.587 0.449 0.425 1.000 0.625 CB 0.941 Z: 23 15.787 2.000 0.546 0.386 0.864 0.591 CA 1.423 23 residues pruned to eliminate duplicates Z: 13 16.600 2.140 0.805 0.355 1.000 0.500 CA 1.451 13 residues pruned to eliminate duplicates Z: 38 17.787 2.011 0.430 0.400 0.919 0.568 CA 1.230 38 residues pruned to eliminate duplicates Z: 14 18.683 2.044 0.915 0.522 1.000 0.769 CA 1.295 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 85 30.074 2.073 0.545 0.367 0.893 0.607 CA 1.322 85 residues pruned to eliminate duplicates Z: 55 25.364 2.078 0.484 0.366 0.926 0.556 CA 1.397 55 residues pruned to eliminate duplicates Z: 38 20.386 2.091 0.490 0.347 0.865 0.595 CA 1.469 38 residues pruned to eliminate duplicates Z: 35 20.721 2.025 0.533 0.372 0.941 0.588 CA 1.395 35 residues pruned to eliminate duplicates Z: 54 21.807 2.050 0.382 0.371 0.887 0.566 CA 1.368 54 residues pruned to eliminate duplicates Z: 6 3.001 1.613 0.022 0.368 1.000 0.800 CA 0.938 6 residues pruned to eliminate duplicates Z: 35 20.185 1.991 0.509 0.376 0.941 0.676 CA 1.398 35 residues pruned to eliminate duplicates Z: 45 21.492 1.984 0.556 0.330 0.909 0.545 CA 1.392 46 residues pruned to eliminate duplicates Z: 6 3.353 1.315 1.180 0.413 0.800 0.200 CA 0.716 6 residues pruned to eliminate duplicates Z: 55 26.042 2.059 0.545 0.393 0.926 0.537 CA 1.347 55 residues pruned to eliminate duplicates Z: 45 21.120 2.091 0.479 0.327 0.909 0.614 CA 1.369 45 residues pruned to eliminate duplicates Z: 31 26.618 2.111 0.839 0.427 0.900 0.633 CA 1.500 31 residues pruned to eliminate duplicates Z: 95 35.235 2.088 0.637 0.389 0.894 0.606 CA 1.338 95 residues pruned to eliminate duplicates Z: 49 21.585 2.081 0.458 0.302 0.917 0.521 CA 1.397 49 residues pruned to eliminate duplicates Z: 41 20.753 2.092 0.540 0.383 0.800 0.550 CA 1.442 41 residues pruned to eliminate duplicates Z: 36 16.975 2.075 0.521 0.304 0.857 0.486 CA 1.320 36 residues pruned to eliminate duplicates Z: 26 12.544 1.994 0.509 0.327 0.800 0.400 CA 1.261 26 residues pruned to eliminate duplicates Z: 30 18.741 1.961 0.764 0.330 0.862 0.448 CA 1.406 30 residues pruned to eliminate duplicates Z: 47 20.626 2.022 0.412 0.353 0.913 0.674 CA 1.368 47 residues pruned to eliminate duplicates Z: 37 22.811 2.087 0.579 0.388 0.861 0.583 CA 1.507 37 residues pruned to eliminate duplicates Z: 18 18.864 2.049 0.865 0.471 0.941 0.706 CA 1.311 18 residues pruned to eliminate duplicates Z: 64 29.630 2.027 0.744 0.381 0.889 0.556 CA 1.348 64 residues pruned to eliminate duplicates Z: 42 19.545 2.005 0.569 0.372 0.902 0.537 CA 1.233 42 residues pruned to eliminate duplicates Z: 50 24.208 2.079 0.740 0.346 0.857 0.551 CA 1.318 50 residues pruned to eliminate duplicates Z: 34 25.012 2.107 0.624 0.422 0.939 0.636 CA 1.469 34 residues pruned to eliminate duplicates Z: 24 9.471 2.005 0.121 0.249 0.957 0.435 CA 1.226 24 residues pruned to eliminate duplicates Z: 23 8.255 2.023 0.062 0.244 0.909 0.409 CA 1.211 23 residues pruned to eliminate duplicates Z: 28 12.511 1.889 0.563 0.285 0.815 0.370 CA 1.276 28 residues pruned to eliminate duplicates Z: 55 24.679 2.043 0.571 0.359 0.907 0.556 CA 1.342 55 residues pruned to eliminate duplicates Z: 24 8.612 2.020 0.139 0.292 0.783 0.348 CA 1.259 24 residues pruned to eliminate duplicates Z: 72 26.841 2.041 0.554 0.376 0.887 0.549 CA 1.293 72 residues pruned to eliminate duplicates Z: 30 19.532 2.007 0.645 0.415 0.931 0.552 CA 1.289 30 residues pruned to eliminate duplicates Z: 27 11.348 2.002 0.154 0.373 0.923 0.462 CA 1.196 27 residues pruned to eliminate duplicates Z: 44 21.563 2.025 0.496 0.365 0.953 0.465 CA 1.317 44 residues pruned to eliminate duplicates Z: 47 24.416 2.023 0.569 0.348 0.935 0.609 CA 1.431 47 residues pruned to eliminate duplicates Z: 34 18.368 2.023 0.681 0.373 0.909 0.485 CA 1.184 34 residues pruned to eliminate duplicates Z: 23 10.599 1.919 0.095 0.326 0.955 0.500 CA 1.364 23 residues pruned to eliminate duplicates Z: 34 15.318 2.034 0.543 0.340 0.879 0.424 CA 1.151 34 residues pruned to eliminate duplicates Z: 33 13.227 1.930 0.524 0.376 0.812 0.531 CA 1.116 33 residues pruned to eliminate duplicates Z: 41 18.183 2.006 0.542 0.402 0.850 0.575 CA 1.212 41 residues pruned to eliminate duplicates Z: 9 3.185 1.814 0.027 0.369 0.750 0.375 CA 0.927 9 residues pruned to eliminate duplicates Z: 34 18.320 2.035 0.654 0.376 0.879 0.545 CA 1.231 34 residues pruned to eliminate duplicates Z: 18 11.056 1.966 0.415 0.389 0.941 0.588 CA 1.151 18 residues pruned to eliminate duplicates Z: 68 25.899 2.049 0.618 0.351 0.851 0.507 CA 1.319 68 residues pruned to eliminate duplicates Z: 59 21.950 2.056 0.496 0.339 0.845 0.534 CA 1.322 59 residues pruned to eliminate duplicates Z: 60 24.959 1.982 0.584 0.382 0.898 0.492 CA 1.306 60 residues pruned to eliminate duplicates Z: 56 26.721 2.005 0.647 0.393 0.873 0.564 CA 1.401 56 residues pruned to eliminate duplicates Z: 54 30.217 2.084 0.639 0.418 0.943 0.660 CA 1.403 54 residues pruned to eliminate duplicates Z: 9 7.136 1.807 0.723 0.423 0.750 0.375 CA 1.171 9 residues pruned to eliminate duplicates Z: 52 20.618 2.074 0.431 0.320 0.863 0.490 CA 1.376 52 residues pruned to eliminate duplicates Z: 41 21.553 2.065 0.536 0.352 0.900 0.450 CA 1.402 41 residues pruned to eliminate duplicates Z: 38 23.288 2.062 0.724 0.425 0.865 0.622 CB 1.346 38 residues pruned to eliminate duplicates Z: 43 23.905 2.039 0.569 0.472 0.929 0.619 CA 1.278 43 residues pruned to eliminate duplicates Z: 23 12.455 1.918 0.488 0.423 0.864 0.545 CB 1.168 23 residues pruned to eliminate duplicates Z: 98 38.227 2.042 0.658 0.404 0.907 0.577 CA 1.398 98 residues pruned to eliminate duplicates Z: 30 20.010 2.127 0.639 0.368 0.862 0.586 CA 1.425 30 residues pruned to eliminate duplicates Z: 69 27.078 2.026 0.587 0.395 0.868 0.529 CA 1.316 69 residues pruned to eliminate duplicates Z: 47 22.820 2.040 0.630 0.338 0.870 0.522 CB 1.388 47 residues pruned to eliminate duplicates Z: 19 12.152 1.877 0.597 0.426 0.944 0.500 CB 1.093 19 residues pruned to eliminate duplicates Z: 58 28.098 2.042 0.647 0.407 0.895 0.596 CA 1.364 58 residues pruned to eliminate duplicates Z: 32 16.813 2.079 0.618 0.357 0.806 0.516 CA 1.298 32 residues pruned to eliminate duplicates Z: 39 25.479 2.106 0.723 0.430 0.895 0.553 CB 1.368 39 residues pruned to eliminate duplicates Z: 63 24.753 2.004 0.524 0.352 0.871 0.435 CA 1.388 63 residues pruned to eliminate duplicates Z: 36 18.910 2.059 0.550 0.329 0.886 0.486 CB 1.364 36 residues pruned to eliminate duplicates Z: 42 25.169 2.038 0.737 0.406 0.902 0.512 CA 1.358 42 residues pruned to eliminate duplicates Z: 35 23.029 2.111 0.721 0.396 0.882 0.559 CB 1.375 35 residues pruned to eliminate duplicates Z: 23 17.837 2.127 0.848 0.378 0.864 0.455 CA 1.276 23 residues pruned to eliminate duplicates Z: 25 18.179 2.038 0.774 0.434 0.875 0.542 CB 1.256 25 residues pruned to eliminate duplicates Z: 40 25.311 2.022 0.752 0.385 0.923 0.564 CA 1.401 40 residues pruned to eliminate duplicates Z: 42 20.027 1.989 0.685 0.331 0.854 0.463 CB 1.316 42 residues pruned to eliminate duplicates Z: 85 31.387 2.084 0.572 0.359 0.881 0.571 CA 1.381 85 residues pruned to eliminate duplicates Z: 39 21.877 2.075 0.673 0.397 0.842 0.553 CB 1.354 39 residues pruned to eliminate duplicates Z: 84 33.018 2.055 0.609 0.384 0.880 0.542 CA 1.410 84 residues pruned to eliminate duplicates Z: 60 26.092 2.053 0.573 0.367 0.864 0.525 CA 1.404 60 residues pruned to eliminate duplicates Z: 41 22.515 2.055 0.757 0.364 0.875 0.525 CB 1.304 41 residues pruned to eliminate duplicates Z: 38 24.366 2.070 0.802 0.396 0.892 0.514 CB 1.345 38 residues pruned to eliminate duplicates Z: 43 22.659 2.034 0.820 0.370 0.833 0.548 CB 1.302 43 residues pruned to eliminate duplicates Z: 43 21.462 2.057 0.605 0.314 0.905 0.429 CA 1.362 43 residues pruned to eliminate duplicates Z: 32 19.467 2.118 0.599 0.339 0.806 0.452 CA 1.526 32 residues pruned to eliminate duplicates Z: 59 28.916 2.047 0.698 0.383 0.897 0.517 CB 1.381 58 residues pruned to eliminate duplicates Z: 6 3.591 1.902 0.919 0.265 0.800 0.600 CA 0.719 6 residues pruned to eliminate duplicates Z: 51 24.496 2.015 0.637 0.373 0.880 0.540 CB 1.368 51 residues pruned to eliminate duplicates Z: 24 19.969 2.044 0.849 0.470 0.913 0.652 CA 1.243 24 residues pruned to eliminate duplicates Z: 86 34.941 2.065 0.665 0.411 0.894 0.588 CA 1.353 86 residues pruned to eliminate duplicates Z: 46 24.079 2.005 0.670 0.371 0.911 0.578 CA 1.351 46 residues pruned to eliminate duplicates Z: 49 25.967 2.073 0.651 0.383 0.917 0.625 CB 1.353 49 residues pruned to eliminate duplicates Z: 51 31.210 2.053 0.785 0.428 0.920 0.580 CA 1.411 51 residues pruned to eliminate duplicates Z: 99 37.318 2.042 0.583 0.399 0.918 0.602 CA 1.413 99 residues pruned to eliminate duplicates Z: 20 12.918 1.744 0.450 0.378 1.000 0.368 CB 1.333 18 residues pruned to eliminate duplicates Z: 6 5.173 2.017 1.324 0.383 1.000 0.800 CB 0.559 6 residues pruned to eliminate duplicates Z: 15 8.865 1.770 0.761 0.373 0.929 0.714 CB 0.938 20 residues pruned to eliminate duplicates Z: 6 4.874 1.706 0.830 0.569 1.000 0.400 CB 0.653 6 residues pruned to eliminate duplicates Z: 25 13.796 1.940 0.851 0.333 0.875 0.458 CA 1.075 25 residues pruned to eliminate duplicates Z: 14 9.302 1.757 0.611 0.358 1.000 0.615 CA 1.063 13 residues pruned to eliminate duplicates Z: 6 2.546 1.561 0.474 0.330 0.800 0.600 CA 0.745 6 residues pruned to eliminate duplicates Z: 13 9.623 1.975 0.625 0.398 0.833 0.750 CA 1.157 12 residues pruned to eliminate duplicates 6 1.076 1.191 1.244 0.297 0.800 0.600 CA 0.282 ? Z: 6 3.273 1.698 0.465 0.452 1.000 0.800 CA 0.618 6 residues pruned to eliminate duplicates Z: 15 10.109 1.773 0.715 0.454 0.857 0.571 CA 1.087 15 residues pruned to eliminate duplicates Z: 14 10.720 1.792 0.601 0.479 0.923 0.769 CA 1.147 14 residues pruned to eliminate duplicates Z: 15 8.685 1.701 0.614 0.433 0.929 0.643 CA 0.976 15 residues pruned to eliminate duplicates Z: 13 8.421 1.853 0.561 0.387 0.917 0.583 CA 1.034 13 residues pruned to eliminate duplicates Z: 7 2.433 1.774 0.094 0.194 0.667 0.667 CA 1.106 7 residues pruned to eliminate duplicates Z: 12 11.108 1.834 0.684 0.575 0.818 0.545 CA 1.233 12 residues pruned to eliminate duplicates Z: 11 6.582 1.661 0.187 0.428 0.900 0.300 N 1.264 11 residues pruned to eliminate duplicates Z: 13 7.050 1.559 0.323 0.419 0.917 0.417 CB 1.172 13 residues pruned to eliminate duplicates Z: 17 10.377 1.766 0.503 0.338 0.875 0.562 CA 1.333 17 residues pruned to eliminate duplicates Z: 24 13.507 1.863 0.540 0.329 0.826 0.609 CA 1.433 24 residues pruned to eliminate duplicates Z: 13 8.188 1.624 0.425 0.416 0.917 0.250 CA 1.216 13 residues pruned to eliminate duplicates Z: 65 27.745 1.955 0.450 0.417 0.922 0.547 CA 1.447 65 residues pruned to eliminate duplicates Z: 68 25.510 1.917 0.585 0.384 0.866 0.493 CA 1.340 67 residues pruned to eliminate duplicates Z: 6 4.504 1.474 0.485 0.368 1.000 0.600 CA 1.061 6 residues pruned to eliminate duplicates Z: 13 11.340 1.684 0.405 0.484 1.000 0.750 CA 1.406 13 residues pruned to eliminate duplicates Z: 21 14.425 1.832 0.516 0.387 0.900 0.700 CA 1.455 21 residues pruned to eliminate duplicates Z: 10 7.473 1.837 0.591 0.381 0.778 0.667 CA 1.244 10 residues pruned to eliminate duplicates Z: 28 12.622 1.849 0.358 0.349 0.778 0.444 CA 1.464 28 residues pruned to eliminate duplicates Z: 18 10.243 1.831 0.477 0.327 0.882 0.529 CA 1.258 18 residues pruned to eliminate duplicates Z: 14 10.083 1.946 0.317 0.395 0.846 0.538 CB 1.441 14 residues pruned to eliminate duplicates Z: 45 20.936 1.920 0.486 0.429 0.932 0.523 CA 1.278 45 residues pruned to eliminate duplicates Z: 15 9.611 1.867 0.424 0.398 0.857 0.571 CA 1.256 15 residues pruned to eliminate duplicates Z: 15 10.895 1.795 0.548 0.361 0.929 0.500 CA 1.311 15 residues pruned to eliminate duplicates Z: 24 18.408 1.843 0.648 0.479 0.870 0.652 CA 1.484 24 residues pruned to eliminate duplicates Z: 26 10.668 1.705 0.531 0.355 0.760 0.520 CB 1.258 26 residues pruned to eliminate duplicates Z: 44 18.272 1.948 0.257 0.390 0.907 0.535 CA 1.410 44 residues pruned to eliminate duplicates Z: 39 19.700 2.008 0.386 0.398 0.974 0.526 CA 1.313 39 residues pruned to eliminate duplicates Z: 38 18.787 2.033 0.435 0.423 0.865 0.486 CA 1.326 38 residues pruned to eliminate duplicates Z: 40 18.190 2.005 0.440 0.365 0.897 0.513 CA 1.299 40 residues pruned to eliminate duplicates Z: 40 18.273 1.975 0.411 0.370 0.949 0.462 CA 1.272 40 residues pruned to eliminate duplicates Z: 18 13.050 2.065 0.442 0.475 0.882 0.706 CA 1.235 18 residues pruned to eliminate duplicates Z: 23 11.266 1.766 0.468 0.358 0.864 0.545 CB 1.251 23 residues pruned to eliminate duplicates Z: 38 19.178 2.051 0.335 0.419 0.946 0.541 CA 1.324 38 residues pruned to eliminate duplicates Z: 67 27.316 1.915 0.505 0.390 0.939 0.561 CA 1.396 67 residues pruned to eliminate duplicates Z: 43 18.725 1.975 0.399 0.404 0.857 0.667 CA 1.349 43 residues pruned to eliminate duplicates Z: 37 22.357 2.042 0.522 0.434 0.972 0.611 CA 1.320 40 residues pruned to eliminate duplicates Z: 7 5.488 1.456 0.716 0.474 0.833 0.500 CA 1.105 7 residues pruned to eliminate duplicates Z: 37 20.005 2.040 0.478 0.421 0.944 0.556 CA 1.271 37 residues pruned to eliminate duplicates Z: 20 15.823 2.022 0.753 0.437 0.895 0.526 CA 1.222 20 residues pruned to eliminate duplicates Z: 38 18.870 2.000 0.446 0.375 0.946 0.405 CA 1.296 37 residues pruned to eliminate duplicates Z: 8 4.059 1.499 0.543 0.228 1.000 0.714 CB 0.911 8 residues pruned to eliminate duplicates Z: 20 19.069 2.004 0.692 0.439 1.000 0.579 CA 1.374 20 residues pruned to eliminate duplicates Z: 6 4.365 1.812 0.455 0.478 1.000 0.800 CA 0.757 6 residues pruned to eliminate duplicates Z: 27 19.283 2.073 0.744 0.406 0.923 0.538 CA 1.251 27 residues pruned to eliminate duplicates Z: 30 15.477 2.027 0.433 0.347 0.931 0.345 CA 1.255 30 residues pruned to eliminate duplicates Z: 20 13.871 1.981 0.713 0.307 0.895 0.368 CA 1.299 20 residues pruned to eliminate duplicates Z: 53 20.825 1.878 0.483 0.318 0.981 0.481 CA 1.292 53 residues pruned to eliminate duplicates Z: 54 23.743 1.983 0.492 0.418 0.887 0.528 CA 1.353 54 residues pruned to eliminate duplicates Z: 40 19.594 2.040 0.454 0.343 0.949 0.513 CA 1.322 40 residues pruned to eliminate duplicates Z: 30 18.591 2.030 0.583 0.408 0.931 0.448 CA 1.271 29 residues pruned to eliminate duplicates Z: 6 5.616 1.701 0.525 0.272 1.000 0.400 N 1.253 6 residues pruned to eliminate duplicates Z: 9 6.676 1.772 0.561 0.518 0.875 0.500 CA 0.958 9 residues pruned to eliminate duplicates Z: 60 24.494 2.002 0.589 0.410 0.864 0.492 CA 1.274 60 residues pruned to eliminate duplicates Z: 40 22.731 2.050 0.483 0.444 0.949 0.513 CA 1.337 40 residues pruned to eliminate duplicates Z: 38 23.350 2.103 0.532 0.396 0.946 0.432 CA 1.406 38 residues pruned to eliminate duplicates Z: 39 21.843 2.058 0.511 0.426 0.921 0.526 CA 1.335 38 residues pruned to eliminate duplicates Z: 6 4.107 1.652 0.724 0.231 1.000 0.600 CA 0.882 6 1.915 1.778 -0.202 0.376 0.800 0.600 CA 0.860 ? Z: 6 2.672 1.444 0.425 0.391 0.600 0.400 CA 1.086 6 residues pruned to eliminate duplicates Z: 25 16.784 2.073 0.552 0.416 0.958 0.583 CA 1.213 25 residues pruned to eliminate duplicates Z: 30 16.689 2.008 0.557 0.426 0.862 0.483 CA 1.242 30 residues pruned to eliminate duplicates Z: 33 21.251 2.116 0.533 0.407 0.938 0.531 CA 1.361 33 residues pruned to eliminate duplicates Z: 39 21.213 2.043 0.610 0.420 0.921 0.579 CA 1.234 39 residues pruned to eliminate duplicates Z: 40 23.575 2.057 0.583 0.416 0.949 0.538 CA 1.333 40 residues pruned to eliminate duplicates Z: 39 21.702 2.082 0.483 0.402 0.947 0.421 CA 1.334 39 residues pruned to eliminate duplicates Z: 53 23.912 2.046 0.520 0.411 0.904 0.538 CA 1.295 53 residues pruned to eliminate duplicates Z: 29 13.289 1.999 0.389 0.314 0.929 0.357 CA 1.196 29 residues pruned to eliminate duplicates Z: 40 20.683 2.043 0.499 0.436 0.923 0.487 CA 1.252 40 residues pruned to eliminate duplicates Z: 39 18.670 2.076 0.428 0.420 0.868 0.395 CA 1.278 39 residues pruned to eliminate duplicates Z: 41 23.142 2.008 0.567 0.428 0.950 0.550 CA 1.320 41 residues pruned to eliminate duplicates Z: 54 21.350 1.969 0.371 0.365 0.925 0.509 CA 1.358 52 residues pruned to eliminate duplicates Z: 6 2.335 1.378 0.059 0.355 1.000 0.600 CA 0.837 Z: 6 3.971 1.446 0.718 0.312 0.800 0.400 CA 1.101 12 residues pruned to eliminate duplicates Z: 39 17.789 2.054 0.493 0.400 0.868 0.447 CA 1.204 39 residues pruned to eliminate duplicates Z: 26 18.771 2.049 0.585 0.431 1.000 0.600 CA 1.241 26 residues pruned to eliminate duplicates Z: 40 21.855 2.058 0.598 0.450 0.923 0.487 CA 1.214 40 residues pruned to eliminate duplicates Z: 18 7.580 1.840 0.535 0.269 0.706 0.353 CB 1.199 18 residues pruned to eliminate duplicates Z: 27 14.200 1.975 0.307 0.387 0.846 0.654 CA 1.437 27 residues pruned to eliminate duplicates Z: 8 13.901 2.043 0.582 0.498 1.000 0.571 N 1.629 8 residues pruned to eliminate duplicates Z: 26 12.457 1.949 0.319 0.400 0.800 0.480 CA 1.346 26 residues pruned to eliminate duplicates Z: 29 12.412 1.870 0.295 0.367 0.857 0.536 CA 1.304 29 residues pruned to eliminate duplicates Z: 8 13.490 2.089 0.808 0.504 1.000 0.571 CB 1.345 8 residues pruned to eliminate duplicates Z: 10 12.428 1.941 0.476 0.551 0.889 0.667 CA 1.548 10 residues pruned to eliminate duplicates Z: 8 5.917 1.945 0.430 0.458 0.857 0.429 CB 0.980 8 residues pruned to eliminate duplicates Z: 16 11.204 1.873 0.582 0.464 0.867 0.467 CA 1.168 16 residues pruned to eliminate duplicates Z: 24 14.872 2.021 0.476 0.445 0.826 0.652 CA 1.332 24 residues pruned to eliminate duplicates Z: 27 16.138 1.960 0.368 0.480 0.923 0.577 CA 1.305 27 residues pruned to eliminate duplicates Z: 24 17.736 2.044 0.594 0.442 0.870 0.565 CA 1.386 24 residues pruned to eliminate duplicates Z: 18 9.766 1.956 0.328 0.393 0.824 0.471 CA 1.241 18 residues pruned to eliminate duplicates Z: 25 14.633 1.954 0.522 0.350 0.917 0.583 CB 1.288 25 residues pruned to eliminate duplicates Z: 29 12.505 1.968 0.329 0.285 0.857 0.607 CA 1.343 29 residues pruned to eliminate duplicates Z: 19 8.392 1.788 0.197 0.377 0.889 0.667 CB 1.185 19 residues pruned to eliminate duplicates Z: 17 9.061 1.824 0.306 0.415 0.812 0.438 CA 1.279 17 residues pruned to eliminate duplicates Z: 19 12.229 1.914 0.378 0.457 0.944 0.556 CA 1.208 19 residues pruned to eliminate duplicates Z: 25 16.173 1.916 0.563 0.451 0.917 0.500 CB 1.264 25 residues pruned to eliminate duplicates Z: 27 16.571 1.973 0.478 0.433 0.885 0.538 CB 1.351 27 residues pruned to eliminate duplicates Z: 44 15.192 1.876 0.397 0.319 0.884 0.465 CA 1.221 44 residues pruned to eliminate duplicates Z: 28 18.245 1.941 0.489 0.483 0.889 0.519 CB 1.390 28 residues pruned to eliminate duplicates Z: 19 10.731 1.855 0.189 0.372 1.000 0.667 CB 1.314 19 residues pruned to eliminate duplicates Z: 28 14.174 2.055 0.315 0.362 0.889 0.481 CA 1.317 28 residues pruned to eliminate duplicates Z: 18 14.960 1.961 0.442 0.376 1.000 0.529 CB 1.465 18 residues pruned to eliminate duplicates Z: 14 9.066 1.796 0.408 0.367 0.846 0.538 CA 1.355 14 residues pruned to eliminate duplicates Z: 29 14.533 2.025 0.456 0.377 0.786 0.571 CA 1.351 29 residues pruned to eliminate duplicates Z: 29 16.174 2.010 0.506 0.413 0.821 0.643 CA 1.346 29 residues pruned to eliminate duplicates Z: 25 16.472 2.004 0.544 0.414 0.833 0.542 CA 1.426 25 residues pruned to eliminate duplicates Z: 25 17.569 2.017 0.458 0.416 0.917 0.583 CA 1.453 25 residues pruned to eliminate duplicates Z: 28 15.184 1.955 0.441 0.458 0.815 0.593 CA 1.329 28 residues pruned to eliminate duplicates Z: 37 23.281 2.038 0.606 0.452 0.889 0.667 CA 1.400 37 residues pruned to eliminate duplicates Z: 24 16.702 1.964 0.476 0.424 0.913 0.609 CA 1.425 24 residues pruned to eliminate duplicates Z: 37 18.011 1.988 0.512 0.403 0.833 0.528 CA 1.328 37 residues pruned to eliminate duplicates Z: 30 17.167 2.008 0.317 0.430 0.931 0.621 CA 1.393 30 residues pruned to eliminate duplicates Z: 23 15.018 1.955 0.496 0.399 0.864 0.591 CA 1.409 23 residues pruned to eliminate duplicates Z: 25 14.123 1.910 0.500 0.367 0.875 0.542 CA 1.327 25 residues pruned to eliminate duplicates Z: 39 22.611 1.982 0.580 0.479 0.868 0.605 CA 1.377 39 residues pruned to eliminate duplicates Z: 39 20.029 2.014 0.479 0.401 0.921 0.579 CA 1.314 39 residues pruned to eliminate duplicates Z: 16 15.969 1.938 0.755 0.530 0.933 0.667 CB 1.261 16 residues pruned to eliminate duplicates Z: 75 26.497 1.952 0.529 0.413 0.878 0.541 CA 1.287 75 residues pruned to eliminate duplicates Z: 30 15.640 1.940 0.514 0.401 0.897 0.448 CA 1.224 30 residues pruned to eliminate duplicates Z: 66 26.454 1.960 0.604 0.425 0.892 0.600 CA 1.265 66 residues pruned to eliminate duplicates Z: 38 16.979 1.972 0.403 0.376 0.838 0.514 CA 1.374 38 residues pruned to eliminate duplicates Z: 64 23.038 1.950 0.456 0.432 0.889 0.556 CA 1.234 64 residues pruned to eliminate duplicates Z: 39 16.559 1.884 0.595 0.386 0.868 0.474 CA 1.161 39 residues pruned to eliminate duplicates Z: 37 16.620 1.888 0.560 0.421 0.889 0.556 CA 1.149 37 residues pruned to eliminate duplicates Z: 17 8.494 1.984 0.488 0.387 0.812 0.625 CA 0.998 17 residues pruned to eliminate duplicates Z: 44 19.344 1.831 0.673 0.381 0.907 0.512 CA 1.206 44 residues pruned to eliminate duplicates Z: 38 16.979 1.875 0.525 0.417 0.946 0.568 CA 1.125 48 residues pruned to eliminate duplicates Z: 15 15.749 2.153 0.726 0.483 0.857 0.643 CA 1.344 15 residues pruned to eliminate duplicates Z: 37 21.516 1.960 0.717 0.391 0.889 0.528 CA 1.345 37 residues pruned to eliminate duplicates Z: 34 16.648 1.954 0.521 0.407 0.909 0.606 CA 1.182 34 residues pruned to eliminate duplicates Z: 34 17.317 1.889 0.644 0.405 0.939 0.576 CA 1.141 34 residues pruned to eliminate duplicates Z: 24 13.382 2.018 0.611 0.396 0.870 0.478 CA 1.102 24 residues pruned to eliminate duplicates Z: 64 21.458 1.947 0.450 0.335 0.841 0.524 CA 1.363 64 residues pruned to eliminate duplicates Z: 42 20.349 1.973 0.662 0.362 0.829 0.610 CA 1.356 42 residues pruned to eliminate duplicates Z: 26 15.955 1.953 0.540 0.364 0.920 0.600 CA 1.335 26 residues pruned to eliminate duplicates Z: 39 21.250 1.925 0.781 0.306 0.842 0.447 CA 1.481 27 residues pruned to eliminate duplicates Z: 8 7.600 1.876 0.826 0.357 1.000 0.429 CA 0.978 8 residues pruned to eliminate duplicates Z: 29 16.126 2.013 0.735 0.323 0.786 0.536 CA 1.349 29 residues pruned to eliminate duplicates Z: 28 16.376 1.928 0.643 0.332 0.889 0.556 CA 1.346 28 residues pruned to eliminate duplicates Z: 29 17.870 1.942 0.724 0.371 0.821 0.500 CA 1.411 29 residues pruned to eliminate duplicates Z: 17 12.958 2.061 0.645 0.300 0.812 0.500 CA 1.469 17 residues pruned to eliminate duplicates Z: 41 20.072 1.994 0.579 0.352 0.825 0.575 CA 1.434 41 residues pruned to eliminate duplicates Z: 15 10.173 1.979 0.687 0.278 0.857 0.500 CA 1.221 15 residues pruned to eliminate duplicates Z: 41 23.867 2.029 0.701 0.363 0.875 0.550 CA 1.449 41 residues pruned to eliminate duplicates Z: 8 3.360 1.906 0.361 0.242 0.714 0.286 CB 0.924 8 residues pruned to eliminate duplicates Z: 15 13.022 2.001 0.516 0.427 0.929 0.857 CB 1.333 15 residues pruned to eliminate duplicates Z: 17 11.115 1.968 0.526 0.392 0.812 0.688 CB 1.276 17 residues pruned to eliminate duplicates Z: 28 16.840 1.944 0.777 0.332 0.889 0.519 CA 1.268 28 residues pruned to eliminate duplicates Z: 30 14.852 1.951 0.538 0.350 0.828 0.483 CA 1.307 30 residues pruned to eliminate duplicates Z: 28 19.654 1.992 0.724 0.363 0.889 0.630 CA 1.436 28 residues pruned to eliminate duplicates Z: 16 11.138 1.845 0.468 0.356 0.933 0.667 CB 1.329 16 residues pruned to eliminate duplicates Z: 13 15.071 1.953 0.581 0.508 0.917 0.667 CB 1.525 13 residues pruned to eliminate duplicates Z: 14 10.338 1.918 0.366 0.378 0.923 0.692 CB 1.351 14 residues pruned to eliminate duplicates Z: 12 10.280 1.993 0.315 0.497 0.909 0.636 CB 1.304 12 residues pruned to eliminate duplicates Z: 16 11.215 1.985 0.424 0.402 0.800 0.600 CB 1.420 16 residues pruned to eliminate duplicates Z: 11 8.355 1.861 0.211 0.514 0.900 0.800 CB 1.284 11 residues pruned to eliminate duplicates Z: 30 13.542 1.829 0.571 0.331 0.828 0.552 CA 1.273 30 residues pruned to eliminate duplicates Z: 18 13.388 1.869 0.632 0.447 0.824 0.353 CA 1.365 10 residues pruned to eliminate duplicates Z: 6 3.674 1.514 0.230 0.307 1.000 0.200 CA 1.093 6 residues pruned to eliminate duplicates Z: 13 13.233 2.145 0.474 0.436 0.917 0.333 CA 1.409 13 residues pruned to eliminate duplicates Z: 30 11.705 1.783 0.543 0.318 0.793 0.276 CB 1.217 30 residues pruned to eliminate duplicates Z: 11 12.263 1.855 0.773 0.519 0.900 0.500 CB 1.286 11 residues pruned to eliminate duplicates Z: 8 10.698 1.912 1.040 0.555 0.857 0.429 CA 1.146 8 residues pruned to eliminate duplicates Z: 17 13.307 1.970 0.476 0.504 0.875 0.562 CB 1.302 17 residues pruned to eliminate duplicates Z: 16 21.347 2.149 0.723 0.548 1.000 0.533 CA 1.420 16 residues pruned to eliminate duplicates Z: 20 16.810 2.060 0.588 0.479 0.947 0.579 CB 1.271 20 residues pruned to eliminate duplicates Z: 14 12.366 2.082 0.699 0.391 0.846 0.538 CA 1.286 14 residues pruned to eliminate duplicates Z: 12 13.593 2.234 0.537 0.456 0.909 0.545 CA 1.373 12 residues pruned to eliminate duplicates Z: 14 12.786 2.079 0.668 0.436 0.923 0.615 CA 1.184 14 residues pruned to eliminate duplicates Z: 15 14.237 2.152 0.522 0.554 0.786 0.500 CA 1.402 15 residues pruned to eliminate duplicates Z: 41 18.717 1.949 0.544 0.383 0.850 0.450 CA 1.310 41 residues pruned to eliminate duplicates Z: 23 17.526 2.012 0.594 0.434 0.955 0.409 CB 1.307 23 residues pruned to eliminate duplicates Z: 32 17.130 1.943 0.506 0.387 0.903 0.484 CB 1.313 32 residues pruned to eliminate duplicates Z: 33 16.354 1.891 0.439 0.416 0.938 0.469 CB 1.238 33 residues pruned to eliminate duplicates Z: 14 6.833 1.816 0.337 0.420 0.769 0.538 CB 1.102 14 residues pruned to eliminate duplicates Z: 31 14.441 1.897 0.504 0.417 0.833 0.433 CA 1.210 31 residues pruned to eliminate duplicates Z: 40 19.584 1.936 0.529 0.441 0.897 0.487 CA 1.255 40 residues pruned to eliminate duplicates Z: 23 9.881 1.885 0.190 0.420 0.955 0.545 CA 1.069 23 residues pruned to eliminate duplicates Z: 29 15.362 1.900 0.425 0.461 0.857 0.500 CA 1.301 29 residues pruned to eliminate duplicates Z: 32 15.451 1.969 0.406 0.384 0.903 0.419 CA 1.256 32 residues pruned to eliminate duplicates Z: 40 19.444 1.988 0.531 0.402 0.872 0.590 CB 1.301 40 residues pruned to eliminate duplicates Z: 18 13.844 1.871 0.644 0.416 0.941 0.471 CA 1.266 18 residues pruned to eliminate duplicates Z: 25 13.182 1.849 0.535 0.353 0.917 0.417 CA 1.213 25 residues pruned to eliminate duplicates Z: 9 10.530 1.997 0.643 0.335 1.000 0.500 CA 1.358 9 residues pruned to eliminate duplicates Z: 10 10.288 1.922 0.638 0.358 1.000 0.889 CA 1.270 10 residues pruned to eliminate duplicates Z: 8 5.041 1.825 0.607 0.411 0.857 0.714 CA 0.832 8 residues pruned to eliminate duplicates Z: 16 14.706 2.022 0.698 0.457 0.867 0.600 CA 1.333 16 residues pruned to eliminate duplicates Z: 42 17.245 1.958 0.590 0.358 0.878 0.390 CA 1.147 42 residues pruned to eliminate duplicates Z: 41 21.917 1.946 0.670 0.443 0.875 0.500 CA 1.292 41 residues pruned to eliminate duplicates Z: 16 16.570 2.037 0.748 0.514 0.867 0.533 CA 1.367 16 residues pruned to eliminate duplicates Z: 17 15.263 1.969 0.697 0.484 0.812 0.562 CA 1.428 17 residues pruned to eliminate duplicates Z: 17 14.290 1.925 0.757 0.481 0.875 0.688 CA 1.231 17 residues pruned to eliminate duplicates Z: 18 15.782 1.948 0.772 0.472 0.824 0.412 CA 1.385 18 residues pruned to eliminate duplicates Z: 10 8.064 1.792 0.368 0.569 0.778 0.556 CB 1.320 10 residues pruned to eliminate duplicates Z: 17 14.129 1.864 0.588 0.446 0.938 0.500 CA 1.345 17 residues pruned to eliminate duplicates Z: 10 5.931 1.940 0.558 0.324 0.667 0.556 CB 1.191 10 residues pruned to eliminate duplicates Z: 9 11.350 2.080 0.766 0.344 0.875 0.750 CB 1.480 11 residues pruned to eliminate duplicates Z: 7 4.823 1.879 0.682 0.266 0.833 0.500 CB 0.977 7 residues pruned to eliminate duplicates Z: 10 6.329 1.954 0.468 0.302 0.667 0.444 CB 1.376 10 residues pruned to eliminate duplicates Z: 19 7.182 1.756 0.526 0.233 0.722 0.444 CB 1.194 19 residues pruned to eliminate duplicates Z: 10 6.826 1.954 0.449 0.338 0.778 0.556 CB 1.233 10 residues pruned to eliminate duplicates Z: 41 17.679 1.834 0.510 0.345 0.950 0.475 CA 1.258 41 residues pruned to eliminate duplicates Z: 28 14.565 1.971 0.507 0.331 0.889 0.556 CA 1.279 28 residues pruned to eliminate duplicates Z: 12 8.655 1.912 0.617 0.299 0.818 0.455 CA 1.291 385 residues left after pruning, divided into chains as follows: A: 110 B: 21 C: 74 D: 10 E: 31 F: 118 G: 9 H: 12 CC for partial structure against native data = 33.85 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.535, Connect. = 0.708 for dens.mod. cycle 1 = 0.300, Contrast = 0.605, Connect. = 0.728 for dens.mod. cycle 2 = 0.300, Contrast = 0.735, Connect. = 0.762 for dens.mod. cycle 3 = 0.300, Contrast = 0.743, Connect. = 0.764 for dens.mod. cycle 4 = 0.300, Contrast = 0.753, Connect. = 0.766 for dens.mod. cycle 5 = 0.300, Contrast = 0.754, Connect. = 0.768 for dens.mod. cycle 6 = 0.300, Contrast = 0.757, Connect. = 0.770 for dens.mod. cycle 7 = 0.300, Contrast = 0.758, Connect. = 0.771 for dens.mod. cycle 8 = 0.300, Contrast = 0.758, Connect. = 0.772 for dens.mod. cycle 9 = 0.300, Contrast = 0.758, Connect. = 0.773 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2194 peaks > 0.5 sigma used to seed fragment search Space for about 624 unique residues taking solvent into account 451 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 6.769 1.829 0.466 0.384 0.769 0.538 CB 1.029 B: 24 12.478 2.027 0.366 0.340 0.783 0.435 CA 1.429 C: 38 18.858 1.984 0.623 0.314 0.838 0.432 CA 1.411 D: 56 22.355 2.053 0.515 0.313 0.873 0.436 CA 1.365 38 residues pruned to eliminate duplicates E: 9 9.431 1.908 0.390 0.514 1.000 0.500 CA 1.240 F: 11 3.975 1.584 0.901 0.381 0.800 0.600 CA 0.592 G: 6 7.072 1.731 0.544 0.834 0.800 0.600 CA 1.108 H: 15 12.829 1.940 0.505 0.548 0.857 0.714 CB 1.307 I: 13 12.933 1.759 0.584 0.536 0.917 0.333 CB 1.411 J: 36 17.746 1.903 0.699 0.341 0.914 0.571 CA 1.207 K: 10 13.278 2.053 0.361 0.554 1.000 1.000 CB 1.502 L: 9 9.405 1.855 0.500 0.443 0.875 0.750 N 1.449 M: 6 7.626 1.976 -0.010 0.812 1.000 1.000 CB 1.329 N: 10 7.454 1.760 0.280 0.483 0.889 0.667 CA 1.262 10 residues pruned to eliminate duplicates O: 48 20.167 2.023 0.473 0.336 0.851 0.532 CA 1.387 46 residues pruned to eliminate duplicates P: 21 14.061 1.750 0.609 0.361 0.950 0.500 N 1.365 10 residues pruned to eliminate duplicates Q: 44 17.620 2.022 0.386 0.372 0.860 0.581 CA 1.279 36 residues pruned to eliminate duplicates R: 43 21.523 1.931 0.614 0.436 0.881 0.548 CA 1.293 S: 10 8.503 1.890 0.477 0.414 0.778 0.444 CB 1.429 10 residues pruned to eliminate duplicates T: 13 8.932 1.875 0.772 0.257 0.833 0.500 CA 1.229 U: 23 13.721 1.935 0.505 0.389 0.864 0.636 CA 1.308 15 residues pruned to eliminate duplicates V: 15 13.656 2.080 0.386 0.574 0.857 0.643 CB 1.376 16 residues pruned to eliminate duplicates W: 39 17.558 1.988 0.401 0.385 0.842 0.605 CA 1.371 32 residues pruned to eliminate duplicates X: 28 12.033 1.819 0.370 0.351 0.815 0.519 CB 1.340 28 residues pruned to eliminate duplicates Y: 43 19.006 1.990 0.656 0.357 0.857 0.548 CA 1.211 43 residues pruned to eliminate duplicates Z: 22 14.932 1.979 0.688 0.405 0.857 0.571 CA 1.258 24 residues pruned to eliminate duplicates Z: 38 20.380 2.040 0.524 0.422 0.919 0.405 CA 1.273 Z: 20 14.598 2.021 0.604 0.419 0.842 0.526 CA 1.336 20 residues pruned to eliminate duplicates Z: 32 15.770 1.900 0.446 0.441 0.871 0.613 CA 1.258 30 residues pruned to eliminate duplicates Z: 47 21.248 1.972 0.413 0.450 0.891 0.630 CA 1.327 46 residues pruned to eliminate duplicates Z: 13 16.302 1.917 0.910 0.555 0.917 0.583 CA 1.329 16 residues pruned to eliminate duplicates Z: 7 2.097 1.547 0.042 0.250 0.667 0.333 CB 1.062 4 residues pruned to eliminate duplicates Z: 21 12.327 2.003 0.238 0.427 0.850 0.500 CA 1.412 21 residues pruned to eliminate duplicates Z: 18 12.087 2.035 0.530 0.374 0.824 0.294 CA 1.308 18 residues pruned to eliminate duplicates Z: 14 5.633 1.878 0.239 0.258 0.692 0.462 CA 1.279 14 residues pruned to eliminate duplicates Z: 10 11.217 1.774 0.621 0.658 1.000 0.556 CB 1.123 10 residues pruned to eliminate duplicates Z: 39 24.135 2.100 0.735 0.354 0.921 0.684 CA 1.367 40 residues pruned to eliminate duplicates Z: 17 8.325 1.769 0.484 0.378 0.812 0.438 CA 1.111 9 residues pruned to eliminate duplicates Z: 37 13.846 1.890 0.293 0.306 0.861 0.444 CA 1.361 43 residues pruned to eliminate duplicates Z: 6 5.165 1.731 0.273 0.568 0.800 0.600 CB 1.227 Z: 25 18.142 1.875 0.586 0.518 0.875 0.708 CA 1.398 25 residues pruned to eliminate duplicates Z: 7 7.978 1.761 0.429 0.829 1.000 0.500 CA 0.974 Z: 6 3.530 1.880 0.174 0.607 0.800 0.200 CB 0.807 Z: 21 9.710 1.798 0.425 0.420 0.900 0.550 CB 1.023 5 residues pruned to eliminate duplicates Z: 15 8.049 1.882 0.122 0.337 0.857 0.500 CB 1.420 15 residues pruned to eliminate duplicates Z: 7 2.008 1.582 0.439 0.273 0.667 0.333 N 0.698 Z: 21 13.718 1.890 0.520 0.383 0.900 0.550 CB 1.344 18 residues pruned to eliminate duplicates Z: 12 3.899 1.749 0.236 0.358 0.909 0.273 CB 0.697 Z: 41 18.156 1.984 0.452 0.390 0.950 0.525 CA 1.179 41 residues pruned to eliminate duplicates Z: 6 2.215 1.341 0.231 0.485 0.800 0.600 CB 0.761 Z: 19 9.851 1.975 0.177 0.444 0.833 0.722 CA 1.270 19 residues pruned to eliminate duplicates Z: 61 25.055 2.025 0.552 0.319 0.933 0.433 CA 1.347 61 residues pruned to eliminate duplicates Z: 54 23.755 1.996 0.449 0.419 0.943 0.566 CA 1.302 54 residues pruned to eliminate duplicates Z: 6 3.986 1.684 0.669 0.447 0.800 0.600 CB 0.837 Z: 20 14.712 1.862 0.508 0.497 0.947 0.474 CB 1.273 20 residues pruned to eliminate duplicates Z: 20 11.243 1.846 0.317 0.437 0.842 0.474 CA 1.345 20 residues pruned to eliminate duplicates Z: 40 17.700 1.979 0.433 0.380 0.897 0.436 CA 1.265 41 residues pruned to eliminate duplicates Z: 13 11.771 1.947 0.418 0.529 1.000 0.583 CA 1.196 13 residues pruned to eliminate duplicates Z: 24 14.451 1.992 0.501 0.450 0.957 0.696 CA 1.109 24 residues pruned to eliminate duplicates Z: 38 20.325 2.056 0.492 0.407 0.919 0.459 CA 1.307 38 residues pruned to eliminate duplicates Z: 28 17.056 2.011 0.358 0.408 0.963 0.444 CA 1.376 28 residues pruned to eliminate duplicates Z: 23 17.208 1.924 0.474 0.437 0.909 0.682 CA 1.520 23 residues pruned to eliminate duplicates Z: 26 12.448 1.954 0.274 0.437 0.840 0.600 CB 1.272 26 residues pruned to eliminate duplicates Z: 37 15.916 2.049 0.281 0.394 0.889 0.500 CA 1.272 37 residues pruned to eliminate duplicates Z: 36 17.402 1.920 0.501 0.424 0.914 0.571 CB 1.208 31 residues pruned to eliminate duplicates Z: 31 18.931 2.038 0.484 0.432 0.967 0.500 CA 1.269 30 residues pruned to eliminate duplicates Z: 25 8.640 1.677 0.447 0.331 0.792 0.542 CB 1.105 25 residues pruned to eliminate duplicates Z: 16 6.556 1.653 0.253 0.288 0.867 0.400 N 1.196 16 residues pruned to eliminate duplicates Z: 28 13.433 1.935 0.370 0.345 0.852 0.519 CB 1.355 28 residues pruned to eliminate duplicates Z: 24 17.170 2.031 0.504 0.297 0.957 0.478 CA 1.537 24 residues pruned to eliminate duplicates Z: 24 17.502 1.897 0.633 0.412 0.913 0.609 CB 1.415 24 residues pruned to eliminate duplicates Z: 23 17.345 1.878 0.679 0.428 0.909 0.500 CA 1.390 23 residues pruned to eliminate duplicates Z: 29 10.660 1.801 0.507 0.320 0.821 0.429 CA 1.102 29 residues pruned to eliminate duplicates Z: 25 19.852 1.990 0.717 0.464 0.875 0.583 CA 1.406 25 residues pruned to eliminate duplicates Z: 13 12.763 1.717 0.726 0.410 0.917 0.583 CA 1.490 13 residues pruned to eliminate duplicates Z: 16 10.887 2.023 0.256 0.461 0.867 0.533 CA 1.328 16 residues pruned to eliminate duplicates Z: 27 16.706 1.974 0.464 0.362 0.962 0.538 CA 1.367 20 residues pruned to eliminate duplicates Z: 10 9.314 2.012 0.282 0.336 0.889 0.667 CA 1.619 6 residues pruned to eliminate duplicates Z: 14 7.844 1.791 0.297 0.429 0.846 0.538 CA 1.192 14 residues pruned to eliminate duplicates Z: 6 11.512 1.850 1.185 0.673 0.800 0.800 CA 1.358 Z: 32 12.542 1.781 0.393 0.467 0.806 0.613 CB 1.165 63 residues pruned to eliminate duplicates Z: 38 23.758 2.049 0.692 0.389 0.919 0.514 CA 1.380 38 residues pruned to eliminate duplicates Z: 18 7.179 1.852 0.318 0.389 0.706 0.529 CA 1.136 Z: 17 12.674 2.034 0.133 0.513 0.875 0.438 CB 1.551 17 residues pruned to eliminate duplicates Z: 12 6.933 1.677 0.740 0.233 0.818 0.636 CB 1.195 Z: 9 2.147 1.475 -0.318 0.504 0.875 0.750 CB 0.859 Z: 20 13.991 1.975 0.679 0.436 0.842 0.526 CA 1.229 20 residues pruned to eliminate duplicates Z: 7 3.167 1.646 0.597 0.574 0.833 0.333 CB 0.550 Z: 26 16.916 1.996 0.597 0.393 0.840 0.560 CB 1.414 26 residues pruned to eliminate duplicates Z: 6 10.089 1.934 0.881 0.640 1.000 0.400 CB 1.088 7 residues pruned to eliminate duplicates Z: 24 9.633 1.795 0.227 0.373 0.870 0.652 CB 1.203 24 residues pruned to eliminate duplicates Z: 34 16.957 1.846 0.482 0.455 0.879 0.515 CB 1.285 35 residues pruned to eliminate duplicates Z: 34 17.415 1.962 0.559 0.441 0.909 0.545 CA 1.158 31 residues pruned to eliminate duplicates Z: 17 12.988 1.923 0.444 0.461 0.938 0.688 CB 1.298 17 residues pruned to eliminate duplicates Z: 9 7.073 1.845 0.691 0.442 0.875 0.375 CB 0.972 9 residues pruned to eliminate duplicates Z: 21 12.300 1.971 0.541 0.267 0.850 0.500 CB 1.389 21 residues pruned to eliminate duplicates Z: 6 5.032 1.593 0.190 0.713 1.000 0.600 N 0.978 Z: 32 18.849 2.001 0.627 0.406 0.903 0.452 CA 1.271 34 residues pruned to eliminate duplicates Z: 13 9.144 1.850 0.552 0.323 0.917 0.500 CB 1.219 Z: 16 13.216 2.012 0.745 0.477 0.867 0.600 CA 1.148 16 residues pruned to eliminate duplicates Z: 18 14.058 1.911 0.459 0.527 0.941 0.647 CB 1.265 17 residues pruned to eliminate duplicates Z: 11 12.096 2.130 0.310 0.503 0.900 0.600 CB 1.517 11 residues pruned to eliminate duplicates Z: 19 6.192 1.743 0.185 0.302 0.778 0.333 CB 1.133 19 residues pruned to eliminate duplicates Z: 15 14.062 1.798 0.706 0.577 0.857 0.500 CA 1.327 15 residues pruned to eliminate duplicates Z: 14 11.825 1.921 0.387 0.465 0.923 0.769 CA 1.381 14 residues pruned to eliminate duplicates Z: 10 4.605 1.790 0.133 0.392 1.000 0.778 CB 0.849 10 residues pruned to eliminate duplicates Z: 25 17.885 1.956 0.730 0.356 0.958 0.583 CA 1.315 25 residues pruned to eliminate duplicates Z: 53 24.812 2.013 0.431 0.450 0.885 0.615 CA 1.421 53 residues pruned to eliminate duplicates Z: 8 10.216 2.026 0.398 0.718 0.857 0.714 CA 1.305 8 residues pruned to eliminate duplicates Z: 30 16.092 2.041 0.374 0.364 0.862 0.586 CA 1.431 30 residues pruned to eliminate duplicates Z: 6 3.979 1.922 0.573 0.370 1.000 0.600 CB 0.676 Z: 11 5.122 1.565 0.321 0.488 0.900 0.600 CA 0.881 10 residues pruned to eliminate duplicates Z: 19 11.208 1.829 0.671 0.396 0.833 0.444 CA 1.158 23 residues pruned to eliminate duplicates Z: 7 4.573 1.807 -0.060 0.490 0.833 0.667 C 1.332 4 residues pruned to eliminate duplicates Z: 6 3.517 1.717 -0.096 0.663 0.800 0.800 CB 1.088 Z: 17 9.580 1.912 0.293 0.395 0.938 0.625 CB 1.155 17 residues pruned to eliminate duplicates Z: 7 8.531 1.580 0.535 0.744 1.000 0.667 O 1.154 Z: 23 14.520 1.773 0.642 0.445 0.909 0.545 CA 1.237 23 residues pruned to eliminate duplicates Z: 26 18.006 2.064 0.585 0.366 0.880 0.600 CA 1.444 26 residues pruned to eliminate duplicates Z: 8 11.037 1.794 0.650 0.677 0.857 0.571 N 1.397 8 residues pruned to eliminate duplicates Z: 39 20.777 1.986 0.360 0.467 0.921 0.605 CA 1.401 39 residues pruned to eliminate duplicates Z: 9 12.770 1.792 0.709 0.667 1.000 0.750 CA 1.263 Z: 30 20.604 2.117 0.458 0.391 0.966 0.552 CA 1.442 30 residues pruned to eliminate duplicates Z: 9 5.430 1.642 0.231 0.492 0.875 0.500 CB 1.094 9 residues pruned to eliminate duplicates Z: 6 5.499 1.816 0.539 0.498 0.800 0.800 CA 1.101 Z: 15 8.491 1.945 0.363 0.439 0.714 0.429 CB 1.276 15 residues pruned to eliminate duplicates Z: 12 12.208 1.781 0.719 0.460 1.000 0.545 CB 1.253 12 residues pruned to eliminate duplicates Z: 7 6.161 1.817 0.624 0.590 0.833 0.667 CA 0.938 7 residues pruned to eliminate duplicates Z: 97 31.363 2.030 0.567 0.377 0.906 0.562 CA 1.266 97 residues pruned to eliminate duplicates Z: 31 20.810 2.029 0.642 0.452 0.900 0.567 CB 1.332 31 residues pruned to eliminate duplicates Z: 12 8.835 2.030 0.183 0.497 1.000 0.818 CA 1.113 12 residues pruned to eliminate duplicates Z: 26 15.312 1.922 0.700 0.448 0.920 0.480 CA 1.074 17 residues pruned to eliminate duplicates Z: 38 18.011 1.947 0.459 0.463 0.865 0.622 CA 1.252 38 residues pruned to eliminate duplicates Z: 44 20.745 1.968 0.592 0.317 0.860 0.488 CA 1.435 44 residues pruned to eliminate duplicates Z: 46 21.395 2.076 0.385 0.460 0.822 0.533 CA 1.405 46 residues pruned to eliminate duplicates 6 0.387 1.175 -0.182 0.378 0.600 0.400 CB 0.341 ? Z: 33 16.502 2.000 0.436 0.415 0.844 0.469 CA 1.317 33 residues pruned to eliminate duplicates Z: 13 12.801 1.894 0.598 0.415 0.917 0.417 CA 1.456 14 residues pruned to eliminate duplicates Z: 18 5.926 1.833 0.313 0.300 0.824 0.529 CB 0.907 18 residues pruned to eliminate duplicates Z: 21 15.631 2.115 0.666 0.447 0.850 0.500 CA 1.232 21 residues pruned to eliminate duplicates Z: 18 14.420 2.080 0.517 0.508 0.941 0.588 CA 1.168 18 residues pruned to eliminate duplicates Z: 43 20.666 1.998 0.599 0.339 0.905 0.500 CA 1.315 43 residues pruned to eliminate duplicates Z: 66 24.949 1.975 0.602 0.300 0.923 0.538 CA 1.325 64 residues pruned to eliminate duplicates Z: 6 5.306 1.562 0.116 0.775 1.000 0.600 CA 1.068 5 residues pruned to eliminate duplicates Z: 7 7.790 1.769 0.137 0.695 1.000 0.833 N 1.323 6 residues pruned to eliminate duplicates Z: 25 11.497 1.794 0.505 0.322 0.875 0.500 CA 1.209 25 residues pruned to eliminate duplicates Z: 17 9.716 1.937 0.330 0.418 0.812 0.438 CA 1.265 17 residues pruned to eliminate duplicates Z: 36 21.345 1.996 0.643 0.310 0.914 0.486 CA 1.485 38 residues pruned to eliminate duplicates Z: 8 9.280 1.783 0.561 0.491 1.000 0.857 CA 1.271 8 residues pruned to eliminate duplicates Z: 8 4.257 1.753 0.273 0.303 0.857 0.571 CB 1.047 8 residues pruned to eliminate duplicates Z: 13 6.459 1.936 0.317 0.222 0.833 0.333 CA 1.215 13 residues pruned to eliminate duplicates Z: 6 6.718 1.590 0.427 0.708 0.800 0.800 O 1.371 Z: 14 7.313 1.706 0.321 0.366 0.846 0.385 CB 1.228 14 residues pruned to eliminate duplicates Z: 19 11.578 1.614 0.654 0.502 0.889 0.556 CA 1.148 19 residues pruned to eliminate duplicates Z: 27 13.122 1.847 0.601 0.406 0.808 0.615 CB 1.189 27 residues pruned to eliminate duplicates Z: 47 20.561 1.980 0.440 0.400 0.891 0.522 CA 1.325 47 residues pruned to eliminate duplicates Z: 23 15.226 2.082 0.374 0.393 0.864 0.591 CB 1.472 23 residues pruned to eliminate duplicates Z: 41 18.078 1.913 0.492 0.439 0.900 0.475 CA 1.184 41 residues pruned to eliminate duplicates Z: 8 6.041 1.690 0.649 0.741 0.714 0.714 N 0.925 8 residues pruned to eliminate duplicates Z: 6 12.630 1.821 0.689 0.795 1.000 1.000 CA 1.418 6 residues pruned to eliminate duplicates Z: 25 15.763 1.943 0.610 0.374 0.875 0.500 CA 1.345 25 residues pruned to eliminate duplicates Z: 6 4.340 1.838 -0.050 0.864 1.000 1.000 CB 0.815 10 residues pruned to eliminate duplicates Z: 13 14.000 1.909 0.685 0.492 0.833 0.750 CA 1.521 13 residues pruned to eliminate duplicates Z: 6 7.184 1.811 0.054 0.792 1.000 1.000 CB 1.302 Z: 12 11.659 1.931 0.609 0.536 0.909 0.818 CA 1.202 12 residues pruned to eliminate duplicates Z: 31 16.871 1.935 0.561 0.355 0.933 0.467 CA 1.277 31 residues pruned to eliminate duplicates Z: 28 16.964 1.801 0.508 0.413 0.926 0.481 N 1.422 28 residues pruned to eliminate duplicates Z: 14 13.201 2.009 0.400 0.502 1.000 0.538 CB 1.299 14 residues pruned to eliminate duplicates Z: 8 3.086 1.213 0.609 0.200 0.857 0.286 CA 0.997 Z: 13 16.287 1.989 0.687 0.493 0.917 0.833 CA 1.540 13 residues pruned to eliminate duplicates Z: 6 2.158 1.273 -0.015 0.532 1.000 0.400 C 0.745 Z: 11 4.116 1.443 0.580 0.343 0.600 0.300 CB 1.129 9 residues pruned to eliminate duplicates Z: 15 12.773 1.908 0.471 0.595 0.857 0.714 CB 1.296 15 residues pruned to eliminate duplicates Z: 20 17.988 2.012 0.853 0.438 0.895 0.526 CA 1.319 20 residues pruned to eliminate duplicates Z: 8 9.881 1.824 0.826 0.665 0.857 0.714 CA 1.123 9 residues pruned to eliminate duplicates Z: 17 13.374 2.024 0.398 0.539 0.938 0.688 CA 1.213 17 residues pruned to eliminate duplicates Z: 8 5.786 1.536 0.427 0.506 0.857 0.714 CA 1.157 8 residues pruned to eliminate duplicates Z: 9 13.255 1.915 0.939 0.611 1.000 0.875 CB 1.135 10 residues pruned to eliminate duplicates Z: 24 15.467 1.918 0.553 0.438 0.913 0.652 CB 1.264 24 residues pruned to eliminate duplicates Z: 16 9.069 1.697 0.388 0.394 0.867 0.267 CA 1.283 16 residues pruned to eliminate duplicates Z: 17 13.175 1.871 0.701 0.316 0.938 0.625 CA 1.352 17 residues pruned to eliminate duplicates Z: 20 9.612 1.888 0.383 0.300 0.737 0.421 CA 1.433 31 residues pruned to eliminate duplicates Z: 48 23.421 2.045 0.470 0.453 0.872 0.574 CA 1.366 48 residues pruned to eliminate duplicates Z: 36 20.474 1.995 0.484 0.433 0.914 0.629 CB 1.370 36 residues pruned to eliminate duplicates Z: 6 2.734 1.629 0.422 0.355 0.800 0.600 CB 0.772 Z: 22 17.222 1.955 0.465 0.428 0.952 0.762 CA 1.485 26 residues pruned to eliminate duplicates Z: 7 4.839 1.889 -0.289 0.681 1.000 0.833 CB 1.245 5 residues pruned to eliminate duplicates Z: 22 11.340 1.901 0.401 0.365 0.810 0.429 CA 1.327 22 residues pruned to eliminate duplicates Z: 8 11.871 1.830 0.751 0.686 0.857 0.857 CA 1.378 11 residues pruned to eliminate duplicates Z: 13 11.078 1.872 0.683 0.530 0.833 0.583 CA 1.183 13 residues pruned to eliminate duplicates Z: 7 7.125 1.552 0.946 0.495 0.833 0.667 CA 1.162 Z: 7 2.920 1.587 0.576 0.364 0.667 0.333 CB 0.828 7 residues pruned to eliminate duplicates Z: 8 9.353 1.701 0.360 0.542 1.000 0.857 O 1.467 8 residues pruned to eliminate duplicates Z: 16 6.998 1.494 0.683 0.369 0.867 0.400 CB 0.955 Z: 21 14.780 1.780 0.759 0.391 0.900 0.500 CA 1.316 21 residues pruned to eliminate duplicates Z: 9 4.870 1.764 0.188 0.383 0.750 0.375 CB 1.240 9 residues pruned to eliminate duplicates Z: 7 3.867 1.610 -0.122 0.533 1.000 0.667 CB 1.082 Z: 11 9.283 1.796 0.310 0.461 0.900 0.500 N 1.443 11 residues pruned to eliminate duplicates Z: 26 16.134 1.929 0.482 0.451 0.920 0.560 CB 1.290 26 residues pruned to eliminate duplicates Z: 10 3.253 1.616 0.054 0.335 1.000 0.556 CA 0.762 10 residues pruned to eliminate duplicates Z: 7 8.350 2.025 0.496 0.507 0.833 0.667 CB 1.342 7 residues pruned to eliminate duplicates Z: 7 2.033 1.523 0.156 0.250 0.667 0.333 CB 0.943 Z: 21 10.778 1.926 0.547 0.333 0.850 0.550 CA 1.143 21 residues pruned to eliminate duplicates Z: 18 9.730 1.823 0.273 0.518 1.000 0.529 CA 0.998 18 residues pruned to eliminate duplicates Z: 15 7.110 1.743 0.253 0.506 0.929 0.429 CB 0.931 15 residues pruned to eliminate duplicates Z: 12 12.566 1.914 0.864 0.491 1.000 0.545 CB 1.072 12 residues pruned to eliminate duplicates Z: 11 3.192 1.350 0.253 0.476 0.700 0.400 CB 0.874 Z: 7 2.613 1.370 -0.148 0.350 1.000 0.833 CA 1.076 Z: 13 5.023 1.772 0.268 0.203 0.833 0.333 CA 1.102 Z: 16 15.186 1.970 0.523 0.532 0.933 0.733 CA 1.357 16 residues pruned to eliminate duplicates Z: 81 28.073 1.936 0.475 0.434 0.900 0.637 CB 1.308 82 residues pruned to eliminate duplicates Z: 32 15.166 1.979 0.381 0.440 0.903 0.516 CA 1.175 32 residues pruned to eliminate duplicates Z: 13 6.709 1.769 0.300 0.317 0.833 0.500 CA 1.238 26 residues pruned to eliminate duplicates Z: 14 10.732 1.914 0.503 0.415 0.846 0.692 CB 1.336 14 residues pruned to eliminate duplicates Z: 44 20.829 2.021 0.605 0.377 0.907 0.581 CA 1.230 44 residues pruned to eliminate duplicates Z: 42 22.047 2.010 0.723 0.377 0.927 0.488 CA 1.224 57 residues pruned to eliminate duplicates Z: 32 12.795 1.955 0.376 0.311 0.839 0.548 CA 1.256 32 residues pruned to eliminate duplicates Z: 28 12.037 1.824 0.583 0.349 0.889 0.519 CA 1.063 27 residues pruned to eliminate duplicates Z: 9 3.943 1.643 -0.082 0.477 0.750 0.375 CB 1.262 Z: 14 11.857 1.981 0.696 0.499 0.846 0.462 CB 1.158 14 residues pruned to eliminate duplicates Z: 10 2.152 1.445 0.090 0.238 0.667 0.444 O 0.925 Z: 6 4.605 1.388 0.872 0.433 0.800 0.600 CA 1.062 Z: 20 13.739 1.872 0.486 0.381 0.895 0.632 CA 1.438 20 residues pruned to eliminate duplicates Z: 24 11.125 1.897 0.409 0.290 0.913 0.478 CA 1.203 24 residues pruned to eliminate duplicates Z: 16 9.678 1.840 0.474 0.465 0.867 0.667 CA 1.102 16 residues pruned to eliminate duplicates Z: 6 2.625 1.307 0.333 0.656 0.800 0.600 CA 0.729 Z: 13 10.041 1.921 0.597 0.539 0.917 0.500 CA 0.992 13 residues pruned to eliminate duplicates Z: 50 21.914 1.981 0.491 0.385 0.918 0.510 CA 1.304 50 residues pruned to eliminate duplicates Z: 6 2.833 1.660 0.468 0.353 0.800 0.800 C 0.762 Z: 10 8.394 1.821 0.411 0.457 0.778 0.222 N 1.462 10 residues pruned to eliminate duplicates Z: 9 8.932 2.080 0.102 0.442 1.000 0.875 CA 1.463 9 residues pruned to eliminate duplicates Z: 8 2.422 1.673 0.066 0.419 0.714 0.286 C 0.781 Z: 9 2.706 1.706 -0.034 0.262 0.875 0.250 CB 0.870 Z: 16 14.872 2.041 0.394 0.505 0.933 0.733 CA 1.440 16 residues pruned to eliminate duplicates Z: 12 9.898 1.702 0.380 0.518 1.000 0.545 CA 1.249 12 residues pruned to eliminate duplicates Z: 12 9.359 1.877 0.434 0.293 1.000 0.455 CA 1.322 12 residues pruned to eliminate duplicates Z: 17 5.861 1.804 0.233 0.263 0.625 0.500 N 1.380 Z: 23 14.857 1.863 0.494 0.525 1.000 0.591 CB 1.111 23 residues pruned to eliminate duplicates Z: 14 5.853 1.752 0.300 0.426 0.692 0.462 CB 1.112 14 residues pruned to eliminate duplicates Z: 7 2.013 1.395 -0.142 0.407 0.833 0.333 CB 0.909 Z: 30 14.223 1.872 0.558 0.324 0.828 0.483 CA 1.327 30 residues pruned to eliminate duplicates Z: 13 5.832 1.573 0.426 0.518 1.000 0.833 CB 0.737 7 residues pruned to eliminate duplicates Z: 11 7.872 1.779 0.230 0.436 0.900 0.400 CB 1.350 11 residues pruned to eliminate duplicates Z: 8 6.617 1.575 0.553 0.558 0.857 0.571 CA 1.128 Z: 13 4.007 1.490 0.325 0.222 0.750 0.333 N 1.082 Z: 7 8.221 1.934 0.049 0.673 1.000 0.667 CA 1.409 Z: 7 6.137 1.474 1.027 0.551 1.000 0.667 N 0.798 18 residues pruned to eliminate duplicates Z: 13 3.363 1.509 -0.007 0.564 0.833 0.583 CB 0.730 12 residues pruned to eliminate duplicates Z: 10 6.242 1.559 0.589 0.462 0.778 0.556 CA 1.122 6 residues pruned to eliminate duplicates Z: 19 5.105 1.781 0.257 0.341 0.778 0.278 CB 0.822 19 residues pruned to eliminate duplicates Z: 22 11.515 1.889 0.381 0.372 0.905 0.571 CA 1.221 22 residues pruned to eliminate duplicates Z: 6 3.694 1.356 0.193 0.532 1.000 0.600 CA 0.989 Z: 25 12.185 1.861 0.371 0.349 0.875 0.583 CB 1.312 25 residues pruned to eliminate duplicates Z: 6 2.573 1.443 0.730 0.175 0.600 0.400 CB 1.138 Z: 7 5.425 1.711 -0.137 0.900 1.000 1.000 CB 1.072 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 8.622 2.046 0.565 0.192 0.889 0.444 CA 1.458 10 residues pruned to eliminate duplicates Z: 12 8.100 1.831 0.442 0.208 1.000 0.455 CA 1.307 12 residues pruned to eliminate duplicates Z: 25 15.949 2.061 0.397 0.313 0.917 0.458 CB 1.516 25 residues pruned to eliminate duplicates Z: 24 19.076 2.052 0.592 0.333 1.000 0.652 CA 1.462 24 residues pruned to eliminate duplicates Z: 67 24.463 2.029 0.562 0.321 0.894 0.500 CA 1.294 67 residues pruned to eliminate duplicates Z: 23 17.261 2.113 0.536 0.299 0.909 0.500 CA 1.562 23 residues pruned to eliminate duplicates Z: 40 25.104 2.084 0.666 0.377 0.923 0.513 CA 1.430 40 residues pruned to eliminate duplicates Z: 24 16.542 2.058 0.488 0.321 0.957 0.652 CA 1.435 24 residues pruned to eliminate duplicates Z: 25 15.601 2.010 0.554 0.289 0.917 0.583 CA 1.410 25 residues pruned to eliminate duplicates Z: 65 23.382 2.026 0.538 0.294 0.891 0.484 CA 1.327 65 residues pruned to eliminate duplicates Z: 24 16.767 2.050 0.567 0.281 0.957 0.478 CA 1.457 24 residues pruned to eliminate duplicates Z: 73 26.313 2.025 0.520 0.321 0.903 0.528 CA 1.359 73 residues pruned to eliminate duplicates Z: 27 16.194 2.003 0.526 0.295 0.885 0.462 CA 1.478 27 residues pruned to eliminate duplicates Z: 16 15.195 2.078 0.562 0.342 0.933 0.600 CA 1.538 16 residues pruned to eliminate duplicates Z: 15 14.103 2.031 0.530 0.354 0.929 0.571 CA 1.529 15 residues pruned to eliminate duplicates Z: 39 26.139 2.137 0.667 0.350 0.947 0.474 CA 1.478 39 residues pruned to eliminate duplicates Z: 43 21.310 2.035 0.640 0.323 0.881 0.571 CA 1.360 43 residues pruned to eliminate duplicates Z: 13 13.028 2.000 0.660 0.419 0.917 0.750 CA 1.345 13 residues pruned to eliminate duplicates Z: 24 16.475 2.050 0.547 0.304 0.913 0.565 CB 1.476 24 residues pruned to eliminate duplicates Z: 11 16.639 2.119 0.793 0.495 1.000 0.800 CA 1.391 11 residues pruned to eliminate duplicates Z: 25 17.920 1.998 0.509 0.392 0.958 0.625 CA 1.420 25 residues pruned to eliminate duplicates Z: 26 26.006 2.103 0.893 0.466 0.880 0.680 CA 1.537 26 residues pruned to eliminate duplicates Z: 33 24.345 2.079 0.678 0.340 0.938 0.625 CA 1.566 33 residues pruned to eliminate duplicates Z: 46 25.760 1.985 0.641 0.390 0.911 0.556 CB 1.454 46 residues pruned to eliminate duplicates Z: 46 21.744 2.024 0.536 0.351 0.933 0.644 CA 1.312 46 residues pruned to eliminate duplicates Z: 42 24.314 2.078 0.668 0.364 0.902 0.537 CA 1.405 42 residues pruned to eliminate duplicates Z: 60 24.210 2.015 0.561 0.339 0.898 0.525 CA 1.329 60 residues pruned to eliminate duplicates Z: 30 24.540 2.160 0.763 0.372 0.897 0.552 CA 1.531 30 residues pruned to eliminate duplicates Z: 17 17.941 2.128 0.950 0.451 0.938 0.625 CA 1.213 17 residues pruned to eliminate duplicates Z: 48 22.629 2.037 0.536 0.390 0.915 0.596 CA 1.297 48 residues pruned to eliminate duplicates Z: 41 24.221 2.092 0.740 0.322 0.925 0.550 CA 1.384 41 residues pruned to eliminate duplicates Z: 41 27.063 2.077 0.660 0.364 0.975 0.550 CA 1.474 41 residues pruned to eliminate duplicates Z: 56 24.170 2.048 0.616 0.329 0.873 0.582 CA 1.362 56 residues pruned to eliminate duplicates Z: 27 26.717 2.170 0.793 0.489 0.962 0.654 CA 1.417 27 residues pruned to eliminate duplicates Z: 41 20.482 1.973 0.614 0.356 0.875 0.550 CA 1.358 41 residues pruned to eliminate duplicates Z: 47 22.618 2.028 0.609 0.355 0.913 0.413 CA 1.309 47 residues pruned to eliminate duplicates Z: 40 15.504 1.961 0.468 0.322 0.923 0.513 CA 1.137 40 residues pruned to eliminate duplicates Z: 52 24.989 2.006 0.618 0.357 0.922 0.510 CA 1.366 52 residues pruned to eliminate duplicates Z: 33 15.991 2.001 0.648 0.354 0.844 0.594 CA 1.189 33 residues pruned to eliminate duplicates Z: 24 8.649 1.798 0.440 0.298 0.739 0.391 CA 1.182 24 residues pruned to eliminate duplicates Z: 30 16.378 2.051 0.435 0.442 0.931 0.586 CA 1.178 30 residues pruned to eliminate duplicates Z: 36 16.680 1.921 0.614 0.363 0.914 0.457 CA 1.153 36 residues pruned to eliminate duplicates Z: 33 16.937 2.013 0.578 0.383 0.906 0.406 CA 1.178 33 residues pruned to eliminate duplicates Z: 38 16.803 1.944 0.458 0.311 0.892 0.541 CB 1.347 38 residues pruned to eliminate duplicates Z: 18 9.811 1.859 0.363 0.390 0.941 0.529 CA 1.121 18 residues pruned to eliminate duplicates Z: 17 8.669 1.921 0.308 0.322 0.875 0.562 CA 1.199 17 residues pruned to eliminate duplicates Z: 39 14.810 1.904 0.418 0.314 0.868 0.526 CA 1.259 39 residues pruned to eliminate duplicates Z: 12 5.546 1.964 -0.049 0.364 0.909 0.818 CA 1.140 12 residues pruned to eliminate duplicates Z: 19 4.437 1.863 0.197 0.171 0.778 0.389 CA 0.898 19 residues pruned to eliminate duplicates Z: 18 7.131 1.928 0.283 0.203 0.824 0.471 CA 1.207 18 residues pruned to eliminate duplicates Z: 18 9.444 1.844 0.351 0.402 0.824 0.529 CA 1.238 18 residues pruned to eliminate duplicates Z: 21 10.596 1.854 0.524 0.302 0.800 0.550 CA 1.308 21 residues pruned to eliminate duplicates Z: 26 7.541 1.834 0.251 0.271 0.760 0.320 CA 1.122 26 residues pruned to eliminate duplicates Z: 54 25.324 2.026 0.610 0.391 0.925 0.566 CA 1.294 54 residues pruned to eliminate duplicates Z: 17 9.321 1.939 0.564 0.235 0.875 0.562 CA 1.194 17 residues pruned to eliminate duplicates Z: 49 22.559 2.057 0.543 0.377 0.896 0.542 CA 1.305 49 residues pruned to eliminate duplicates Z: 10 6.194 1.666 1.011 0.584 0.778 0.667 CB 0.731 10 residues pruned to eliminate duplicates Z: 46 22.575 2.059 0.597 0.395 0.844 0.578 CA 1.353 46 residues pruned to eliminate duplicates Z: 20 12.438 1.815 0.537 0.462 0.947 0.526 CB 1.122 20 residues pruned to eliminate duplicates Z: 39 20.810 2.029 0.695 0.400 0.868 0.579 CA 1.256 39 residues pruned to eliminate duplicates Z: 30 15.971 1.909 0.524 0.481 0.931 0.690 CA 1.115 30 residues pruned to eliminate duplicates Z: 34 18.737 1.970 0.706 0.346 0.879 0.545 CB 1.306 34 residues pruned to eliminate duplicates Z: 51 19.413 2.019 0.510 0.346 0.860 0.460 CA 1.237 51 residues pruned to eliminate duplicates Z: 36 20.483 2.043 0.653 0.412 0.886 0.571 CA 1.269 36 residues pruned to eliminate duplicates Z: 18 12.100 1.886 0.473 0.419 1.000 0.588 CB 1.148 18 residues pruned to eliminate duplicates Z: 52 21.632 1.986 0.653 0.383 0.863 0.549 CA 1.212 52 residues pruned to eliminate duplicates Z: 37 18.595 1.958 0.523 0.411 0.889 0.556 CA 1.283 37 residues pruned to eliminate duplicates Z: 50 21.731 2.025 0.642 0.360 0.857 0.510 CA 1.267 50 residues pruned to eliminate duplicates Z: 44 18.515 1.990 0.431 0.399 0.860 0.581 CA 1.281 44 residues pruned to eliminate duplicates Z: 48 20.637 2.072 0.441 0.383 0.872 0.617 CA 1.309 48 residues pruned to eliminate duplicates Z: 35 15.966 1.908 0.635 0.337 0.853 0.588 CA 1.230 35 residues pruned to eliminate duplicates Z: 24 14.100 1.892 0.642 0.357 0.870 0.435 CB 1.270 24 residues pruned to eliminate duplicates Z: 29 15.494 2.124 0.507 0.349 0.857 0.464 CA 1.257 29 residues pruned to eliminate duplicates Z: 49 20.589 2.061 0.645 0.353 0.854 0.562 CA 1.203 49 residues pruned to eliminate duplicates Z: 60 17.635 1.957 0.462 0.332 0.847 0.424 CA 1.138 60 residues pruned to eliminate duplicates Z: 22 13.422 1.980 0.751 0.328 0.905 0.333 CA 1.128 22 residues pruned to eliminate duplicates Z: 21 15.363 2.120 0.564 0.353 0.950 0.500 CA 1.278 21 residues pruned to eliminate duplicates Z: 24 13.716 2.019 0.377 0.317 0.957 0.478 CB 1.316 24 residues pruned to eliminate duplicates Z: 38 19.814 2.007 0.601 0.377 0.946 0.459 CA 1.222 38 residues pruned to eliminate duplicates Z: 48 19.168 1.974 0.564 0.354 0.872 0.511 CA 1.217 48 residues pruned to eliminate duplicates Z: 48 19.164 2.023 0.504 0.344 0.894 0.574 CA 1.219 48 residues pruned to eliminate duplicates Z: 53 20.092 1.978 0.485 0.355 0.885 0.481 CA 1.254 53 residues pruned to eliminate duplicates Z: 48 21.438 2.037 0.526 0.404 0.894 0.511 CA 1.245 48 residues pruned to eliminate duplicates Z: 36 17.314 2.054 0.507 0.382 0.800 0.571 CA 1.340 36 residues pruned to eliminate duplicates Z: 50 23.441 2.047 0.644 0.363 0.898 0.551 CA 1.284 50 residues pruned to eliminate duplicates Z: 21 16.852 2.077 0.817 0.412 0.900 0.600 CA 1.217 21 residues pruned to eliminate duplicates Z: 21 12.360 2.111 0.582 0.378 0.800 0.600 CA 1.178 21 residues pruned to eliminate duplicates Z: 36 17.206 2.065 0.679 0.379 0.800 0.543 CA 1.192 36 residues pruned to eliminate duplicates Z: 23 14.988 1.998 0.663 0.348 0.909 0.455 CA 1.247 23 residues pruned to eliminate duplicates Z: 28 19.876 1.955 0.823 0.446 0.889 0.630 CA 1.276 28 residues pruned to eliminate duplicates Z: 25 15.122 1.944 0.629 0.435 0.875 0.583 CA 1.191 25 residues pruned to eliminate duplicates Z: 26 14.604 1.927 0.604 0.420 0.880 0.480 CA 1.167 26 residues pruned to eliminate duplicates Z: 49 26.765 2.030 0.714 0.463 0.896 0.667 CA 1.288 49 residues pruned to eliminate duplicates Z: 52 24.137 1.976 0.623 0.437 0.902 0.608 CA 1.247 52 residues pruned to eliminate duplicates Z: 34 21.905 2.035 0.728 0.424 0.909 0.515 CA 1.290 34 residues pruned to eliminate duplicates Z: 24 17.107 1.972 0.638 0.439 0.957 0.609 CA 1.229 24 residues pruned to eliminate duplicates Z: 32 23.032 2.041 0.825 0.476 0.935 0.677 CA 1.216 32 residues pruned to eliminate duplicates Z: 63 27.084 1.999 0.716 0.412 0.871 0.565 CA 1.262 61 residues pruned to eliminate duplicates Z: 6 2.434 1.300 0.555 0.338 1.000 0.600 N 0.642 6 residues pruned to eliminate duplicates Z: 36 20.433 1.921 0.905 0.430 0.886 0.686 CA 1.145 36 residues pruned to eliminate duplicates Z: 6 9.141 2.037 0.879 0.577 1.000 0.800 CB 0.991 6 residues pruned to eliminate duplicates Z: 10 15.402 2.176 0.909 0.397 1.000 0.667 CA 1.378 11 residues pruned to eliminate duplicates Z: 6 8.457 1.750 0.980 0.586 1.000 0.600 CA 1.004 6 residues pruned to eliminate duplicates Z: 27 16.756 1.916 0.835 0.331 0.962 0.538 CA 1.170 26 residues pruned to eliminate duplicates Z: 6 2.369 1.527 0.565 0.169 0.800 0.400 N 0.828 6 residues pruned to eliminate duplicates Z: 22 11.795 1.705 0.704 0.318 0.857 0.476 CA 1.264 15 residues pruned to eliminate duplicates Z: 6 5.850 1.777 0.924 0.484 1.000 1.000 CA 0.778 Z: 6 2.714 1.127 0.636 0.415 1.000 0.600 C 0.719 6 residues pruned to eliminate duplicates Z: 15 12.532 1.820 0.768 0.483 0.929 0.571 CA 1.141 21 residues pruned to eliminate duplicates Z: 10 10.882 1.907 0.868 0.581 0.889 0.556 CB 1.060 10 residues pruned to eliminate duplicates Z: 14 13.107 1.838 0.879 0.530 0.846 0.462 CA 1.208 21 residues pruned to eliminate duplicates 7 1.536 1.388 0.300 0.271 0.667 0.500 CA 0.676 ? Z: 6 2.952 1.486 -0.040 0.449 1.000 0.600 O 0.976 6 residues pruned to eliminate duplicates Z: 55 22.279 2.017 0.425 0.412 0.870 0.593 CA 1.328 55 residues pruned to eliminate duplicates Z: 15 11.846 1.962 0.241 0.491 0.929 0.643 CA 1.413 15 residues pruned to eliminate duplicates Z: 11 8.417 1.863 0.200 0.385 0.900 0.700 CA 1.494 11 residues pruned to eliminate duplicates Z: 42 18.316 1.999 0.432 0.367 0.902 0.341 CA 1.276 42 residues pruned to eliminate duplicates Z: 63 26.021 1.925 0.465 0.391 0.919 0.565 CA 1.429 66 residues pruned to eliminate duplicates Z: 6 3.345 1.501 0.247 0.231 1.000 0.400 CA 1.093 6 residues pruned to eliminate duplicates Z: 18 12.667 2.074 0.360 0.485 0.882 0.588 CA 1.253 18 residues pruned to eliminate duplicates Z: 39 19.966 2.047 0.472 0.415 0.921 0.553 CA 1.275 39 residues pruned to eliminate duplicates Z: 40 19.829 1.983 0.443 0.383 0.974 0.590 CA 1.291 40 residues pruned to eliminate duplicates Z: 37 21.192 2.081 0.477 0.433 0.944 0.556 CA 1.304 37 residues pruned to eliminate duplicates Z: 39 20.901 2.033 0.481 0.409 0.947 0.500 CA 1.308 39 residues pruned to eliminate duplicates Z: 6 3.644 1.663 0.378 0.207 0.800 0.200 CA 1.256 6 residues pruned to eliminate duplicates Z: 62 26.813 1.989 0.516 0.406 0.902 0.590 CA 1.394 62 residues pruned to eliminate duplicates Z: 55 23.739 1.999 0.463 0.401 0.926 0.593 CA 1.324 55 residues pruned to eliminate duplicates Z: 28 18.190 2.072 0.415 0.496 1.000 0.519 CA 1.199 28 residues pruned to eliminate duplicates Z: 40 18.689 2.031 0.443 0.396 0.923 0.462 CA 1.235 39 residues pruned to eliminate duplicates Z: 6 3.562 1.525 0.569 0.465 1.000 0.600 CA 0.690 6 residues pruned to eliminate duplicates Z: 29 16.935 2.061 0.419 0.429 0.929 0.393 CA 1.268 29 residues pruned to eliminate duplicates Z: 32 16.955 2.063 0.489 0.379 0.968 0.484 CA 1.166 32 residues pruned to eliminate duplicates Z: 42 19.560 1.964 0.500 0.363 0.976 0.512 CA 1.232 42 residues pruned to eliminate duplicates Z: 33 16.865 1.983 0.573 0.369 0.969 0.469 CA 1.135 33 residues pruned to eliminate duplicates Z: 39 20.070 1.990 0.532 0.372 0.921 0.421 CA 1.330 39 residues pruned to eliminate duplicates Z: 39 17.814 2.005 0.444 0.395 0.921 0.474 CA 1.210 39 residues pruned to eliminate duplicates Z: 64 24.935 1.981 0.472 0.370 0.921 0.587 CA 1.345 64 residues pruned to eliminate duplicates Z: 24 12.655 2.013 0.382 0.311 0.957 0.391 CA 1.224 24 residues pruned to eliminate duplicates Z: 22 13.530 1.940 0.405 0.334 1.000 0.476 CA 1.299 22 residues pruned to eliminate duplicates Z: 23 15.483 2.046 0.491 0.361 0.955 0.545 CA 1.316 23 residues pruned to eliminate duplicates Z: 24 13.240 1.993 0.418 0.326 0.957 0.522 CA 1.236 24 residues pruned to eliminate duplicates Z: 42 17.337 1.991 0.471 0.338 0.878 0.415 CA 1.257 42 residues pruned to eliminate duplicates Z: 20 16.188 2.067 0.498 0.387 1.000 0.579 CA 1.352 20 residues pruned to eliminate duplicates Z: 7 3.810 1.844 0.574 0.291 0.833 0.500 CA 0.813 7 residues pruned to eliminate duplicates Z: 24 13.610 1.999 0.466 0.279 0.957 0.478 CA 1.300 24 residues pruned to eliminate duplicates Z: 33 15.415 1.988 0.539 0.347 0.969 0.375 CA 1.085 33 residues pruned to eliminate duplicates Z: 34 11.867 1.781 0.447 0.274 0.879 0.364 CA 1.179 34 residues pruned to eliminate duplicates Z: 30 18.509 2.049 0.592 0.404 0.897 0.448 CA 1.300 30 residues pruned to eliminate duplicates Z: 6 4.658 1.783 0.362 0.372 0.800 0.200 CA 1.228 12 residues pruned to eliminate duplicates Z: 31 17.570 1.973 0.576 0.459 0.833 0.567 CB 1.290 31 residues pruned to eliminate duplicates Z: 21 12.941 1.941 0.478 0.465 0.900 0.500 CB 1.161 21 residues pruned to eliminate duplicates Z: 22 12.380 1.895 0.559 0.516 0.857 0.524 CB 1.050 22 residues pruned to eliminate duplicates Z: 32 16.197 1.854 0.582 0.354 0.871 0.419 CB 1.334 32 residues pruned to eliminate duplicates Z: 23 10.144 1.689 0.652 0.414 0.909 0.500 CB 0.933 23 residues pruned to eliminate duplicates Z: 36 14.518 1.795 0.618 0.451 0.829 0.486 CB 1.073 36 residues pruned to eliminate duplicates Z: 18 14.096 1.863 0.415 0.460 0.941 0.529 CA 1.435 18 residues pruned to eliminate duplicates Z: 18 14.027 1.977 0.566 0.436 0.882 0.529 CA 1.330 18 residues pruned to eliminate duplicates Z: 42 16.510 1.844 0.383 0.399 0.902 0.512 CB 1.247 42 residues pruned to eliminate duplicates Z: 48 19.399 1.989 0.427 0.368 0.894 0.511 CA 1.285 35 residues pruned to eliminate duplicates Z: 6 3.045 1.500 0.624 0.256 0.800 0.400 CA 0.925 6 residues pruned to eliminate duplicates Z: 36 17.972 1.952 0.423 0.418 0.857 0.486 CA 1.390 19 residues pruned to eliminate duplicates Z: 7 4.969 1.723 0.663 0.296 0.667 0.500 CA 1.335 Z: 6 4.093 1.750 0.917 0.216 0.800 0.600 CA 0.953 Z: 7 5.740 1.599 0.878 0.304 0.833 0.167 CA 1.165 13 residues pruned to eliminate duplicates Z: 25 18.255 2.001 0.631 0.455 0.875 0.458 CA 1.366 23 residues pruned to eliminate duplicates Z: 7 6.067 1.685 0.629 0.285 0.833 0.167 CA 1.380 7 residues pruned to eliminate duplicates Z: 28 13.854 1.949 0.601 0.405 0.741 0.481 CA 1.274 28 residues pruned to eliminate duplicates Z: 81 28.291 1.931 0.542 0.405 0.913 0.500 CB 1.287 66 residues pruned to eliminate duplicates Z: 7 3.486 1.315 0.288 0.514 0.833 0.500 CA 0.994 Z: 7 5.602 1.542 0.583 0.485 0.833 0.667 CA 1.142 7 residues pruned to eliminate duplicates Z: 32 17.684 1.938 0.375 0.413 0.935 0.516 CB 1.395 32 residues pruned to eliminate duplicates Z: 28 17.557 1.967 0.464 0.414 0.889 0.519 CB 1.444 28 residues pruned to eliminate duplicates Z: 9 3.315 1.819 -0.287 0.491 0.875 0.625 CB 1.042 9 residues pruned to eliminate duplicates Z: 50 20.418 1.916 0.464 0.430 0.857 0.571 CB 1.304 50 residues pruned to eliminate duplicates Z: 7 4.823 1.739 -0.086 0.561 1.000 0.500 CA 1.167 7 residues pruned to eliminate duplicates Z: 12 8.887 1.813 0.181 0.462 1.000 0.545 CB 1.301 9 residues pruned to eliminate duplicates 6 1.479 1.490 -0.186 0.353 0.800 0.200 CB 0.799 ? 7 1.679 1.144 0.934 0.413 0.833 0.000 CA 0.408 ? Z: 6 3.602 1.519 0.556 0.329 0.800 0.200 CA 1.028 6 residues pruned to eliminate duplicates Z: 46 16.289 1.920 0.316 0.303 0.844 0.511 CB 1.417 46 residues pruned to eliminate duplicates Z: 27 14.492 1.974 0.333 0.394 0.808 0.654 CA 1.495 27 residues pruned to eliminate duplicates Z: 47 20.134 2.028 0.328 0.406 0.870 0.543 CA 1.399 47 residues pruned to eliminate duplicates Z: 26 15.338 2.047 0.320 0.440 0.840 0.520 CA 1.438 26 residues pruned to eliminate duplicates Z: 38 21.389 2.083 0.475 0.404 0.892 0.541 CA 1.419 46 residues pruned to eliminate duplicates Z: 10 5.365 1.505 0.272 0.492 0.778 0.333 O 1.212 Z: 6 2.478 1.779 0.132 0.298 0.600 0.600 CB 1.148 Z: 6 2.117 1.442 0.287 0.258 0.600 0.200 CA 1.121 6 residues pruned to eliminate duplicates Z: 6 2.274 1.707 0.370 0.370 0.800 0.600 CA 0.625 6 residues pruned to eliminate duplicates Z: 21 13.469 2.123 0.307 0.399 0.850 0.500 CA 1.420 37 residues pruned to eliminate duplicates Z: 25 17.360 2.107 0.612 0.378 0.833 0.542 CA 1.426 25 residues pruned to eliminate duplicates Z: 39 17.318 1.990 0.377 0.362 0.842 0.605 CA 1.412 39 residues pruned to eliminate duplicates Z: 23 15.263 2.139 0.284 0.422 0.955 0.545 CA 1.346 23 residues pruned to eliminate duplicates Z: 37 14.815 1.905 0.394 0.310 0.861 0.556 CB 1.333 37 residues pruned to eliminate duplicates Z: 61 24.161 1.991 0.475 0.396 0.917 0.567 CA 1.293 61 residues pruned to eliminate duplicates Z: 37 18.993 2.022 0.510 0.378 0.889 0.639 CA 1.328 37 residues pruned to eliminate duplicates Z: 30 18.898 2.070 0.560 0.391 0.931 0.586 CA 1.310 30 residues pruned to eliminate duplicates Z: 33 18.524 2.014 0.567 0.409 0.844 0.500 CA 1.352 33 residues pruned to eliminate duplicates Z: 30 20.217 2.077 0.487 0.433 0.897 0.517 CA 1.454 30 residues pruned to eliminate duplicates Z: 41 22.140 2.055 0.546 0.418 0.900 0.550 CA 1.335 41 residues pruned to eliminate duplicates Z: 49 22.453 2.037 0.454 0.436 0.854 0.583 CB 1.368 49 residues pruned to eliminate duplicates Z: 56 26.458 2.053 0.453 0.426 0.891 0.636 CA 1.449 57 residues pruned to eliminate duplicates Z: 6 5.146 1.772 0.585 0.414 1.000 0.800 CA 0.897 6 residues pruned to eliminate duplicates Z: 9 9.107 1.967 0.499 0.456 0.875 0.625 CA 1.305 9 residues pruned to eliminate duplicates Z: 10 6.400 1.881 0.276 0.435 0.778 0.556 CA 1.222 10 residues pruned to eliminate duplicates Z: 29 14.383 1.954 0.487 0.398 0.786 0.500 CA 1.326 29 residues pruned to eliminate duplicates Z: 58 23.682 2.023 0.394 0.398 0.895 0.544 CA 1.384 58 residues pruned to eliminate duplicates Z: 30 18.288 1.939 0.567 0.424 0.931 0.621 CA 1.299 30 residues pruned to eliminate duplicates Z: 22 13.122 1.969 0.477 0.437 0.857 0.524 CA 1.226 22 residues pruned to eliminate duplicates Z: 16 15.446 2.029 0.632 0.502 0.867 0.667 CA 1.388 16 residues pruned to eliminate duplicates Z: 23 16.142 2.044 0.788 0.468 0.864 0.545 CA 1.126 45 residues pruned to eliminate duplicates Z: 8 9.779 1.842 1.081 0.478 0.857 0.714 CA 1.150 8 residues pruned to eliminate duplicates Z: 11 7.531 1.867 0.886 0.342 0.900 0.400 CA 0.892 11 residues pruned to eliminate duplicates Z: 28 15.526 1.989 0.628 0.278 0.852 0.444 CA 1.393 28 residues pruned to eliminate duplicates Z: 26 17.802 2.012 0.666 0.331 0.960 0.600 CA 1.331 26 residues pruned to eliminate duplicates Z: 27 17.347 2.017 0.606 0.313 0.885 0.577 CA 1.459 27 residues pruned to eliminate duplicates Z: 28 20.837 1.983 0.803 0.371 0.889 0.556 CA 1.449 28 residues pruned to eliminate duplicates Z: 25 16.680 2.020 0.600 0.357 0.917 0.625 CA 1.341 25 residues pruned to eliminate duplicates Z: 27 17.558 2.006 0.650 0.334 0.885 0.538 CA 1.409 27 residues pruned to eliminate duplicates Z: 27 15.455 2.011 0.603 0.307 0.808 0.423 CA 1.443 27 residues pruned to eliminate duplicates Z: 24 18.642 2.083 0.621 0.318 0.957 0.565 CA 1.471 24 residues pruned to eliminate duplicates Z: 26 16.645 2.052 0.734 0.297 0.840 0.560 CA 1.397 26 residues pruned to eliminate duplicates Z: 26 16.683 2.023 0.556 0.355 0.880 0.560 CA 1.409 26 residues pruned to eliminate duplicates Z: 13 11.212 2.073 0.384 0.383 0.917 0.750 CA 1.394 13 residues pruned to eliminate duplicates Z: 13 12.709 2.044 0.432 0.378 0.917 0.750 CA 1.557 13 residues pruned to eliminate duplicates Z: 12 11.153 2.099 0.424 0.363 0.818 0.727 CA 1.593 12 residues pruned to eliminate duplicates Z: 15 10.047 1.980 0.231 0.365 0.929 0.571 CA 1.371 15 residues pruned to eliminate duplicates Z: 27 15.477 2.040 0.542 0.293 0.885 0.538 CA 1.375 27 residues pruned to eliminate duplicates Z: 27 17.528 2.053 0.659 0.323 0.846 0.538 CB 1.449 27 residues pruned to eliminate duplicates Z: 14 16.234 1.982 0.658 0.367 1.000 0.846 CA 1.580 14 residues pruned to eliminate duplicates Z: 27 16.327 2.024 0.582 0.352 0.885 0.615 CA 1.327 27 residues pruned to eliminate duplicates Z: 25 22.400 2.097 0.708 0.351 1.000 0.667 CB 1.500 25 residues pruned to eliminate duplicates Z: 11 7.939 1.894 0.441 0.388 0.800 0.600 CB 1.295 Z: 7 9.902 1.846 0.836 0.689 0.833 0.500 CA 1.203 7 residues pruned to eliminate duplicates Z: 7 5.472 1.795 0.535 0.353 0.833 0.667 CB 1.140 7 residues pruned to eliminate duplicates Z: 16 7.907 1.809 0.466 0.172 0.867 0.533 N 1.321 15 residues pruned to eliminate duplicates 7 1.932 1.327 0.419 0.217 1.000 0.500 CA 0.584 ? 374 residues left after pruning, divided into chains as follows: A: 108 B: 24 C: 75 D: 157 E: 10 CC for partial structure against native data = 33.25 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.534, Connect. = 0.710 for dens.mod. cycle 1 = 0.300, Contrast = 0.605, Connect. = 0.730 for dens.mod. cycle 2 = 0.300, Contrast = 0.738, Connect. = 0.763 for dens.mod. cycle 3 = 0.300, Contrast = 0.745, Connect. = 0.765 for dens.mod. cycle 4 = 0.300, Contrast = 0.758, Connect. = 0.767 for dens.mod. cycle 5 = 0.300, Contrast = 0.760, Connect. = 0.768 for dens.mod. cycle 6 = 0.300, Contrast = 0.765, Connect. = 0.770 for dens.mod. cycle 7 = 0.300, Contrast = 0.766, Connect. = 0.771 for dens.mod. cycle 8 = 0.300, Contrast = 0.768, Connect. = 0.771 for dens.mod. cycle 9 = 0.300, Contrast = 0.768, Connect. = 0.772 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 0.712 0.750 0.681 0.634 0.631 0.562 0.478 0.433 0.424 0.382 0.834 0.862 0.795 0.732 0.717 0.635 0.534 0.479 0.466 0.421 N 3453 3464 3462 3494 3422 3435 3472 3646 3497 3100 Estimated mean FOM = 0.570 Pseudo-free CC = 60.70 % Best trace (cycle 3 with CC 33.85%) was saved as ./2opk-2.1-parrot-noncs/2opk-2.1-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.4 - Setup, data input and phasing 9.6 - FFTs and peak-searches 10.1 - Sphere of influence 0.4 - Rest of density modification 0.0 - Alpha-helix search 795.5 - Tripeptide search 7128.6 - Chain tracing 0.0 - NCS analysis 36.1 - B-value refinement for trace 0.3 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 01:43:03 Total time: 7980.98 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 134.02 Used memory is bytes: 20812088