null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:43:48 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: ./1zy9-2.3-parrot-noncs/1zy9-2.3-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1zy9-2.3-parrot-noncs/1zy9-2.3-parrot-noncs.ins Phases from ./1zy9-2.3-parrot-noncs/1zy9-2.3-parrot-noncs.phi Native data from ./1zy9-2.3-parrot-noncs/1zy9-2.3-parrot-noncs.hkl Listing output to ./1zy9-2.3-parrot-noncs/1zy9-2.3-parrot-noncs.lst Phases output to ./1zy9-2.3-parrot-noncs/1zy9-2.3-parrot-noncs.phs Poly-Ala trace output to ./1zy9-2.3-parrot-noncs/1zy9-2.3-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: C 2 2 21 Allowed origin shift code: 5 36098 Reflections read from file ./1zy9-2.3-parrot-noncs/1zy9-2.3-parrot-noncs.phi 36098 Reflections read from file ./1zy9-2.3-parrot-noncs/1zy9-2.3-parrot-noncs.hkl 36098 Unique data, highest resolution = 2.340 Angstroms Anisotropic scaling: intensities multiplied by -0.000061h^2 +0.000019k^2 +0.000098l^2 +0.000000kl +0.000000hl +0.000000hk 744 Reflections with d > 2.540 and 0 in range 2.540 > d > 2.340 added Density sharpening factor set to 0.24 Fourier grid = 256 x 256 x 29 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.679 = 0.202, Contrast = 0.124, Connect. = 0.588 for dens.mod. cycle 1 = 0.247, Contrast = 0.328, Connect. = 0.626 for dens.mod. cycle 2 = 0.297, Contrast = 0.500, Connect. = 0.683 for dens.mod. cycle 3 = 0.300, Contrast = 0.590, Connect. = 0.697 for dens.mod. cycle 4 = 0.300, Contrast = 0.665, Connect. = 0.719 for dens.mod. cycle 5 = 0.300, Contrast = 0.719, Connect. = 0.732 for dens.mod. cycle 6 = 0.300, Contrast = 0.752, Connect. = 0.739 for dens.mod. cycle 7 = 0.300, Contrast = 0.771, Connect. = 0.744 for dens.mod. cycle 8 = 0.300, Contrast = 0.784, Connect. = 0.748 for dens.mod. cycle 9 = 0.300, Contrast = 0.792, Connect. = 0.750 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3112 peaks > 0.5 sigma used to seed fragment search Space for about 948 unique residues taking solvent into account 591 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 18.802 1.636 0.736 0.873 0.938 0.750 CB 1.286 B: 11 7.566 1.494 0.423 0.542 0.900 0.600 CB 1.200 C: 14 8.739 1.609 0.645 0.531 0.846 0.769 CB 1.050 D: 6 4.292 1.751 0.151 0.425 0.800 0.600 N 1.288 E: 18 18.390 1.705 0.593 0.900 0.941 0.882 CB 1.247 16 residues pruned to eliminate duplicates F: 18 16.712 1.654 0.585 0.928 1.000 0.941 CB 1.082 17 residues pruned to eliminate duplicates G: 18 23.161 1.723 0.909 0.916 0.941 0.706 CB 1.282 20 residues pruned to eliminate duplicates H: 21 18.147 1.565 0.587 0.881 0.950 0.900 CB 1.245 19 residues pruned to eliminate duplicates I: 6 5.148 1.640 0.649 0.496 1.000 0.600 CB 0.855 J: 11 7.841 1.707 0.693 0.886 1.000 0.700 CB 0.619 K: 7 4.774 1.570 0.724 0.378 0.667 0.333 N 1.231 L: 29 11.031 1.644 0.398 0.478 0.821 0.571 CB 1.128 21 residues pruned to eliminate duplicates M: 9 4.547 1.672 0.310 0.400 0.750 0.375 CB 1.087 N: 8 7.425 1.611 0.823 0.511 0.857 0.429 CB 1.103 O: 8 7.679 1.674 0.678 0.675 1.000 0.714 CB 0.880 P: 8 10.153 1.675 1.071 0.519 1.000 0.714 CB 1.085 Q: 6 3.635 1.709 -0.037 0.822 0.800 0.800 CB 0.934 R: 13 10.695 1.633 0.690 0.869 0.917 0.583 CB 0.891 S: 11 10.940 1.622 0.946 0.852 0.600 0.500 CB 1.350 T: 8 13.484 1.697 0.680 0.871 1.000 0.857 CB 1.304 U: 10 9.586 1.845 0.320 0.913 1.000 1.000 CB 0.928 10 residues pruned to eliminate duplicates V: 10 4.104 1.560 0.566 0.314 0.667 0.333 CB 1.031 W: 19 12.864 1.515 0.723 0.869 0.944 0.722 CB 0.898 13 residues pruned to eliminate duplicates X: 8 4.099 1.377 0.753 0.273 0.714 0.429 O 1.162 Y: 9 6.431 1.505 0.461 0.540 0.875 0.375 CB 1.137 Z: 8 4.182 1.318 0.742 0.389 0.857 0.571 CB 0.903 Z: 12 5.513 1.481 0.937 0.238 0.636 0.455 CA 1.233 Z: 11 3.829 1.538 0.409 0.259 0.900 0.600 CB 0.817 Z: 10 6.009 1.526 0.720 0.452 0.889 0.667 CB 0.902 7 residues pruned to eliminate duplicates Z: 9 4.701 1.533 0.229 0.394 0.750 0.375 CB 1.316 Z: 8 3.286 1.491 0.615 0.410 0.714 0.429 CB 0.793 7 residues pruned to eliminate duplicates Z: 17 20.205 1.689 1.061 0.862 0.938 0.688 CB 1.136 19 residues pruned to eliminate duplicates Z: 6 6.931 1.487 0.547 0.801 1.000 0.400 CB 1.035 6 0.087 1.533 0.290 0.755 1.000 0.600 CB 0.016 ? Z: 7 4.057 1.295 0.517 0.464 0.833 0.667 C 1.049 Z: 8 4.454 1.544 0.469 0.436 0.714 0.571 CB 1.109 Z: 7 9.853 1.652 0.509 0.765 1.000 1.000 CA 1.275 8 residues pruned to eliminate duplicates Z: 15 13.308 1.654 0.769 0.880 0.929 0.786 CB 0.948 15 residues pruned to eliminate duplicates Z: 15 16.811 1.740 0.504 0.850 1.000 0.786 CB 1.272 Z: 9 4.192 1.620 0.365 0.355 0.750 0.375 CB 1.045 8 residues pruned to eliminate duplicates Z: 22 6.013 1.602 0.326 0.238 0.810 0.524 CB 1.034 18 residues pruned to eliminate duplicates Z: 7 10.450 1.791 0.533 0.581 1.000 0.667 CB 1.437 3 residues pruned to eliminate duplicates Z: 9 4.491 1.628 0.576 0.527 0.875 0.625 CB 0.689 9 residues pruned to eliminate duplicates Z: 9 3.275 1.494 0.406 0.244 0.625 0.250 CA 1.186 8 residues pruned to eliminate duplicates Z: 15 5.061 1.505 0.399 0.374 0.643 0.500 CB 1.143 5 residues pruned to eliminate duplicates Z: 6 5.184 1.484 0.245 0.615 1.000 0.600 C 1.125 Z: 6 6.467 1.516 0.343 0.648 1.000 0.600 CB 1.237 Z: 15 6.081 1.535 0.602 0.323 0.714 0.357 CB 1.125 10 residues pruned to eliminate duplicates Z: 15 11.085 1.694 0.442 0.888 1.000 1.000 CB 0.873 14 residues pruned to eliminate duplicates Z: 7 4.217 1.676 0.193 0.584 0.833 0.667 CB 0.953 Z: 6 5.246 1.366 0.982 0.549 0.800 0.400 CA 1.033 Z: 15 7.425 1.562 0.668 0.345 0.857 0.500 CB 1.051 15 residues pruned to eliminate duplicates Z: 14 4.611 1.423 0.201 0.367 0.923 0.462 CB 0.936 14 residues pruned to eliminate duplicates Z: 8 5.944 1.573 0.762 0.460 0.714 0.571 CB 1.182 8 residues pruned to eliminate duplicates Z: 8 3.878 1.379 0.788 0.354 0.714 0.429 N 0.974 Z: 13 17.939 1.716 0.728 0.865 0.917 0.667 CB 1.396 11 residues pruned to eliminate duplicates Z: 8 15.687 1.741 0.734 0.865 1.000 0.857 CB 1.438 8 residues pruned to eliminate duplicates Z: 7 4.897 1.475 0.740 0.527 0.667 0.500 O 1.138 Z: 11 12.233 1.883 0.478 0.889 1.000 0.800 CB 1.001 11 residues pruned to eliminate duplicates Z: 10 4.970 1.601 0.044 0.398 0.889 0.556 N 1.243 Z: 19 15.466 1.765 0.502 0.604 0.889 0.667 CB 1.402 15 residues pruned to eliminate duplicates Z: 7 4.701 1.625 0.720 0.502 0.667 0.333 CA 1.028 Z: 6 2.977 1.682 0.469 0.670 0.800 0.400 CB 0.575 6 residues pruned to eliminate duplicates Z: 7 4.602 1.674 0.489 0.445 0.667 0.500 CB 1.197 Z: 16 13.737 1.720 0.412 0.822 0.933 0.867 CB 1.184 16 residues pruned to eliminate duplicates Z: 8 4.033 1.643 0.955 0.523 0.857 0.429 CB 0.541 Z: 17 4.759 1.336 0.258 0.487 0.875 0.500 CB 0.819 6 1.468 1.391 0.705 0.734 1.000 0.800 CB 0.224 ? Z: 8 3.552 1.548 0.228 0.370 0.714 0.429 CA 1.138 8 residues pruned to eliminate duplicates Z: 10 4.846 1.571 0.481 0.325 0.778 0.444 CB 1.082 5 residues pruned to eliminate duplicates Z: 6 3.139 1.665 0.667 0.294 0.800 0.400 CB 0.796 Z: 15 16.139 1.720 0.740 0.791 1.000 0.643 CB 1.117 15 residues pruned to eliminate duplicates Z: 8 7.846 1.687 0.620 0.876 0.714 0.429 CB 1.104 8 residues pruned to eliminate duplicates Z: 6 3.971 1.516 0.859 0.337 0.600 0.400 O 1.254 3 residues pruned to eliminate duplicates Z: 11 2.699 1.455 0.474 0.364 0.600 0.400 CB 0.768 Z: 8 4.587 1.573 0.776 0.783 0.571 0.429 CB 0.846 Z: 15 10.800 1.637 0.874 0.884 0.929 0.429 CB 0.732 15 residues pruned to eliminate duplicates Z: 7 7.513 1.576 0.796 0.624 0.833 0.667 N 1.157 Z: 13 11.256 1.612 0.638 0.922 0.917 0.917 CB 0.944 13 residues pruned to eliminate duplicates Z: 9 14.885 1.646 0.683 0.816 1.000 0.375 CA 1.443 9 residues pruned to eliminate duplicates Z: 8 6.382 1.490 1.120 0.586 0.714 0.714 CB 0.985 8 residues pruned to eliminate duplicates Z: 6 2.838 1.564 0.507 0.241 0.600 0.200 CB 1.212 Z: 18 6.860 1.615 0.511 0.367 0.882 0.353 CB 0.891 Z: 6 5.574 1.435 0.723 0.729 1.000 0.600 N 0.821 11 residues pruned to eliminate duplicates Z: 9 3.548 1.475 0.621 0.309 0.625 0.500 CB 1.038 Z: 8 7.708 1.699 1.130 0.478 1.000 0.857 CB 0.823 7 residues pruned to eliminate duplicates Z: 6 3.532 1.516 0.422 0.367 0.800 0.600 CB 1.056 Z: 6 4.047 1.469 0.440 0.732 0.600 0.600 N 1.158 6 0.668 1.266 0.691 0.297 0.800 0.600 CB 0.219 ? Z: 18 10.143 1.608 0.628 0.530 0.882 0.529 CB 1.034 13 residues pruned to eliminate duplicates Z: 6 4.512 1.685 0.362 0.442 0.800 0.600 N 1.166 5 residues pruned to eliminate duplicates Z: 8 6.772 1.593 0.170 0.785 0.857 0.571 CB 1.246 7 residues pruned to eliminate duplicates Z: 13 4.678 1.568 0.386 0.436 0.917 0.417 CB 0.725 7 residues pruned to eliminate duplicates Z: 8 15.330 1.748 1.004 0.895 1.000 1.000 CB 1.185 15 residues pruned to eliminate duplicates Z: 8 4.175 1.351 0.843 0.299 0.857 0.286 N 0.925 7 1.632 1.662 -0.155 0.249 0.667 0.500 CB 0.949 ? Z: 10 9.060 1.688 0.445 0.420 0.889 0.667 CB 1.514 14 residues pruned to eliminate duplicates Z: 14 11.781 1.613 0.655 0.858 0.846 0.769 CB 1.065 13 residues pruned to eliminate duplicates Z: 12 6.187 1.620 0.357 0.624 0.818 0.818 CB 0.923 9 residues pruned to eliminate duplicates Z: 9 11.254 1.576 0.614 0.911 1.000 0.875 CB 1.109 9 residues pruned to eliminate duplicates Z: 6 2.070 1.436 -0.070 0.808 1.000 1.000 CB 0.530 Z: 8 5.003 1.506 0.530 0.807 0.857 0.286 CB 0.732 5 residues pruned to eliminate duplicates Z: 11 4.104 1.459 0.406 0.362 0.700 0.300 CB 1.049 Z: 13 5.653 1.531 0.639 0.411 0.750 0.250 N 0.951 Z: 18 8.801 1.480 0.927 0.885 0.882 0.588 CB 0.612 18 residues pruned to eliminate duplicates Z: 9 3.882 1.486 0.445 0.484 0.750 0.625 CB 0.866 9 residues pruned to eliminate duplicates Z: 10 9.455 1.567 0.430 0.801 1.000 0.556 CB 1.080 10 residues pruned to eliminate duplicates Z: 7 3.938 1.389 0.359 0.454 1.000 0.500 CB 0.893 Z: 10 20.578 1.770 0.997 0.881 1.000 1.000 CB 1.405 10 residues pruned to eliminate duplicates Z: 8 4.656 1.532 0.315 0.417 0.857 0.714 CA 1.111 7 residues pruned to eliminate duplicates Z: 8 8.403 1.453 0.815 0.494 1.000 0.429 CA 1.212 Z: 7 3.892 1.619 0.010 0.655 1.000 0.667 CB 0.842 4 residues pruned to eliminate duplicates Z: 7 4.861 1.642 0.409 0.447 0.667 0.500 CB 1.359 Z: 6 4.620 1.329 0.425 0.627 1.000 0.600 C 0.968 Z: 8 5.199 1.735 0.263 0.764 0.857 0.857 CB 0.828 8 residues pruned to eliminate duplicates Z: 9 7.018 1.597 0.484 0.776 0.750 0.625 CB 1.094 9 residues pruned to eliminate duplicates Z: 12 5.879 1.433 0.454 0.470 0.818 0.727 CB 1.072 16 residues pruned to eliminate duplicates Z: 17 8.505 1.609 0.668 0.470 0.750 0.500 N 1.090 8 residues pruned to eliminate duplicates Z: 13 5.498 1.540 0.719 0.455 0.750 0.417 CB 0.837 13 residues pruned to eliminate duplicates Z: 8 3.756 1.692 0.348 0.413 0.571 0.429 CB 1.194 Z: 9 5.352 1.722 0.192 0.619 0.875 0.750 CB 0.941 9 residues pruned to eliminate duplicates Z: 9 2.618 1.241 0.882 0.471 0.625 0.375 CB 0.653 Z: 17 7.228 1.606 0.713 0.477 0.750 0.375 CB 0.896 7 residues pruned to eliminate duplicates Z: 7 3.346 1.524 0.480 0.314 0.667 0.500 O 1.116 7 residues pruned to eliminate duplicates Z: 6 2.623 1.258 0.869 0.298 1.000 0.400 N 0.625 Z: 11 3.886 1.444 0.183 0.331 0.800 0.400 CB 1.083 Z: 10 4.557 1.512 0.370 0.340 0.778 0.556 CA 1.121 Z: 12 7.114 1.586 0.285 0.476 0.818 0.455 N 1.318 Z: 15 14.531 1.704 1.047 0.851 1.000 0.500 CB 0.824 15 residues pruned to eliminate duplicates 6 1.669 1.139 0.486 0.545 0.600 0.400 CA 0.703 ? Z: 8 3.097 1.518 0.489 0.208 0.857 0.429 CB 0.854 Z: 19 20.267 1.653 0.850 0.874 0.944 0.667 CB 1.204 18 residues pruned to eliminate duplicates Z: 8 5.207 1.499 0.377 0.597 1.000 1.000 CB 0.869 Z: 8 4.776 1.537 0.428 0.658 0.857 0.286 CB 0.829 Z: 6 7.425 1.601 0.202 0.779 1.000 0.600 CB 1.350 Z: 7 6.108 1.518 0.430 0.613 0.833 0.500 CB 1.238 16 residues pruned to eliminate duplicates Z: 10 9.288 1.648 0.633 0.437 0.889 0.556 O 1.381 10 residues pruned to eliminate duplicates Z: 9 3.717 1.527 0.742 0.257 0.625 0.500 CA 1.045 9 residues pruned to eliminate duplicates Z: 10 5.494 1.405 0.851 0.308 0.889 0.667 CB 0.980 10 residues pruned to eliminate duplicates Z: 6 5.919 1.585 0.846 0.467 0.800 0.800 CB 1.170 7 residues pruned to eliminate duplicates Z: 16 14.703 1.828 0.712 0.903 1.000 0.867 CB 0.865 25 residues pruned to eliminate duplicates Z: 12 6.214 1.611 0.658 0.334 0.909 0.727 CB 0.925 16 residues pruned to eliminate duplicates Z: 11 6.682 1.559 0.610 0.395 0.900 0.600 CB 1.045 6 residues pruned to eliminate duplicates Z: 12 13.662 1.740 0.713 0.855 1.000 0.545 CB 1.020 12 residues pruned to eliminate duplicates Z: 9 6.699 1.324 0.632 0.823 0.875 0.625 CB 0.947 6 residues pruned to eliminate duplicates Z: 8 4.011 1.544 0.503 0.450 0.857 0.714 CB 0.802 8 residues pruned to eliminate duplicates Z: 20 16.866 1.624 0.876 0.896 1.000 0.579 CB 0.909 20 residues pruned to eliminate duplicates Z: 8 2.879 1.304 0.730 0.310 0.714 0.429 CB 0.833 Z: 6 2.675 1.559 0.238 0.358 0.800 0.800 CB 0.903 9 1.478 1.432 -0.197 0.287 0.750 0.500 CB 0.770 ? Z: 6 2.972 1.533 0.473 0.411 0.600 0.400 O 1.076 Z: 6 4.227 1.256 0.566 0.511 1.000 0.800 CA 0.951 Z: 9 4.172 1.560 0.209 0.384 0.750 0.375 CB 1.180 Z: 16 7.912 1.651 0.719 0.450 0.800 0.600 CB 0.947 16 residues pruned to eliminate duplicates 8 1.783 1.271 0.193 0.345 0.571 0.429 N 0.920 ? Z: 6 3.312 1.407 0.368 0.520 0.800 0.600 N 0.943 Z: 9 8.024 1.578 0.674 0.636 0.875 0.625 CB 1.081 9 residues pruned to eliminate duplicates Z: 9 5.495 1.575 0.661 0.490 0.875 0.375 CB 0.857 Z: 13 8.483 1.643 0.777 0.568 0.833 0.583 CA 0.942 17 residues pruned to eliminate duplicates Z: 13 3.761 1.377 0.445 0.308 0.833 0.333 CB 0.810 Z: 7 2.524 1.704 0.288 0.220 0.500 0.500 CB 1.305 Z: 6 2.624 1.244 0.389 0.470 0.800 0.600 CA 0.875 Z: 7 4.649 1.378 0.513 0.642 0.833 0.333 CA 0.957 Z: 7 2.441 1.438 0.059 0.242 0.833 0.500 CB 1.058 Z: 11 6.230 1.569 0.277 0.489 0.900 0.600 CB 1.105 Z: 6 2.018 1.582 -0.051 0.374 0.800 0.400 CB 0.859 Z: 6 6.580 1.677 0.394 0.485 1.000 0.400 CA 1.277 5 residues pruned to eliminate duplicates Z: 6 2.898 1.313 1.137 0.420 0.600 0.400 CB 0.837 Z: 14 8.613 1.437 0.522 0.430 0.923 0.538 CA 1.273 12 residues pruned to eliminate duplicates Z: 9 3.647 1.284 0.219 0.767 1.000 0.750 CB 0.650 Z: 7 4.883 1.470 0.811 0.556 0.833 0.833 CB 0.851 Z: 12 10.273 1.653 0.394 0.505 1.000 0.818 CB 1.338 9 residues pruned to eliminate duplicates Z: 13 4.029 1.583 0.444 0.199 0.583 0.250 CB 1.249 13 residues pruned to eliminate duplicates Z: 7 2.243 1.501 0.404 0.272 0.500 0.333 O 1.126 Z: 7 4.618 1.683 0.002 0.650 1.000 1.000 CB 0.973 6 residues pruned to eliminate duplicates 6 1.920 1.312 0.336 0.282 0.800 0.800 CB 0.783 ? Z: 15 8.406 1.598 0.599 0.523 0.929 0.571 CB 0.926 15 residues pruned to eliminate duplicates Z: 8 4.364 1.356 0.648 0.396 0.714 0.571 CB 1.153 6 1.446 1.337 -0.024 0.443 0.800 0.400 CB 0.657 ? Z: 6 5.577 1.489 1.126 0.454 0.800 0.800 N 1.033 Z: 6 2.687 1.459 0.265 0.396 0.800 0.400 CB 0.908 Z: 6 2.078 1.472 0.864 0.480 1.000 0.600 CB 0.346 Z: 25 16.099 1.660 0.845 0.514 0.875 0.458 CA 1.210 24 residues pruned to eliminate duplicates Z: 25 11.599 1.548 0.668 0.567 0.792 0.542 CB 1.085 25 residues pruned to eliminate duplicates Z: 14 17.921 1.709 0.725 0.872 1.000 0.538 CB 1.229 16 residues pruned to eliminate duplicates Z: 8 2.797 1.320 0.357 0.256 0.857 0.429 N 0.911 Z: 6 3.148 1.301 0.352 0.440 0.800 0.400 N 1.064 6 residues pruned to eliminate duplicates 6 1.066 1.556 0.095 0.217 0.400 0.400 CB 0.977 ? Z: 8 3.400 1.462 0.326 0.329 0.714 0.429 CB 1.119 8 residues pruned to eliminate duplicates 6 1.784 1.409 0.117 0.320 0.600 0.400 CB 1.030 ? 376 residues left after pruning, divided into chains as follows: A: 9 B: 19 C: 10 D: 13 E: 6 F: 9 G: 6 H: 13 I: 9 J: 8 K: 6 L: 9 M: 19 N: 17 O: 8 P: 6 Q: 6 R: 14 S: 7 T: 6 U: 9 V: 6 W: 30 X: 11 Y: 37 Z: 6 Z: 33 Z: 14 Z: 15 Z: 15 CC for partial structure against native data = 26.38 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.557, Connect. = 0.691 for dens.mod. cycle 1 = 0.300, Contrast = 0.672, Connect. = 0.722 for dens.mod. cycle 2 = 0.300, Contrast = 0.798, Connect. = 0.753 for dens.mod. cycle 3 = 0.300, Contrast = 0.820, Connect. = 0.758 for dens.mod. cycle 4 = 0.300, Contrast = 0.840, Connect. = 0.762 for dens.mod. cycle 5 = 0.300, Contrast = 0.846, Connect. = 0.764 for dens.mod. cycle 6 = 0.300, Contrast = 0.853, Connect. = 0.766 for dens.mod. cycle 7 = 0.300, Contrast = 0.855, Connect. = 0.768 for dens.mod. cycle 8 = 0.300, Contrast = 0.858, Connect. = 0.769 for dens.mod. cycle 9 = 0.300, Contrast = 0.858, Connect. = 0.770 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2794 peaks > 0.5 sigma used to seed fragment search Space for about 948 unique residues taking solvent into account 584 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 30.886 2.154 0.584 0.938 1.000 0.875 CA 1.574 B: 14 12.725 1.770 0.487 0.736 1.000 0.615 CB 1.085 C: 18 26.271 2.008 0.909 0.763 0.882 0.765 CB 1.492 18 residues pruned to eliminate duplicates D: 19 30.446 2.058 0.546 0.926 1.000 0.889 CB 1.582 E: 9 11.735 1.894 0.922 0.585 1.000 0.750 CB 1.051 F: 17 21.997 1.903 0.737 0.804 0.938 0.562 CA 1.360 14 residues pruned to eliminate duplicates G: 17 30.164 2.008 0.850 0.932 1.000 0.812 CA 1.418 H: 18 35.243 2.185 0.750 0.896 1.000 0.824 CA 1.602 17 residues pruned to eliminate duplicates I: 16 21.631 1.968 0.715 0.848 0.933 0.600 CB 1.315 J: 18 30.979 2.160 0.741 0.876 1.000 0.824 CA 1.453 18 residues pruned to eliminate duplicates K: 20 31.377 2.035 0.784 0.917 0.947 0.789 CB 1.477 19 residues pruned to eliminate duplicates L: 15 25.787 2.075 0.605 0.865 0.929 0.857 CA 1.632 16 residues pruned to eliminate duplicates M: 8 10.746 1.963 0.425 0.472 1.000 0.571 CA 1.494 N: 16 24.547 2.014 0.705 0.870 0.933 0.733 CB 1.443 16 residues pruned to eliminate duplicates O: 19 33.930 2.051 0.697 0.922 1.000 0.889 CB 1.616 20 residues pruned to eliminate duplicates P: 17 18.177 1.871 0.970 0.825 0.875 0.375 CB 1.063 17 residues pruned to eliminate duplicates Q: 9 6.454 1.693 0.346 0.753 0.875 0.750 CB 0.913 R: 20 35.132 2.038 0.918 0.933 1.000 0.842 CB 1.439 19 residues pruned to eliminate duplicates S: 16 28.152 2.083 0.647 0.934 1.000 0.867 CB 1.478 16 residues pruned to eliminate duplicates T: 19 23.454 1.922 0.693 0.892 1.000 0.778 CB 1.221 U: 6 6.927 1.727 0.707 0.587 0.800 0.600 N 1.209 V: 14 17.031 1.816 0.763 0.865 0.923 0.615 CB 1.171 14 residues pruned to eliminate duplicates W: 17 33.642 2.148 0.761 0.928 0.938 0.562 CB 1.661 17 residues pruned to eliminate duplicates X: 18 23.946 1.985 0.647 0.850 0.941 0.765 CB 1.398 18 residues pruned to eliminate duplicates Y: 19 33.127 2.094 0.821 0.902 1.000 0.722 CB 1.460 18 residues pruned to eliminate duplicates Z: 20 30.946 1.999 0.718 0.883 0.947 0.895 CA 1.578 20 residues pruned to eliminate duplicates Z: 15 21.511 2.087 0.510 0.908 0.786 0.714 CA 1.649 15 residues pruned to eliminate duplicates Z: 36 14.147 1.982 0.434 0.300 0.914 0.486 CB 1.151 Z: 9 11.503 1.906 0.809 0.638 0.875 0.750 CB 1.184 Z: 12 32.381 2.286 1.037 0.839 1.000 0.727 CB 1.566 13 residues pruned to eliminate duplicates Z: 19 20.731 1.937 0.425 0.910 1.000 0.889 CB 1.255 19 residues pruned to eliminate duplicates Z: 20 31.384 2.016 0.667 0.902 1.000 0.842 CB 1.528 20 residues pruned to eliminate duplicates Z: 16 29.387 2.010 0.718 0.918 1.000 0.467 CA 1.550 16 residues pruned to eliminate duplicates Z: 19 20.484 1.916 0.522 0.891 0.944 0.833 CB 1.261 19 residues pruned to eliminate duplicates Z: 14 11.257 1.904 0.374 0.384 0.923 0.308 CB 1.462 14 residues pruned to eliminate duplicates Z: 9 10.929 1.709 0.666 0.714 0.875 0.750 CB 1.278 Z: 10 6.626 1.825 0.143 0.554 0.889 0.556 CB 1.131 Z: 10 16.823 1.989 0.491 0.831 0.889 0.667 O 1.598 10 residues pruned to eliminate duplicates Z: 19 22.148 1.903 0.712 0.906 0.944 0.889 CB 1.207 19 residues pruned to eliminate duplicates Z: 17 28.143 1.992 0.715 0.902 1.000 0.750 CA 1.468 17 residues pruned to eliminate duplicates Z: 10 9.757 1.701 0.574 0.655 0.889 0.556 CB 1.183 Z: 8 7.499 1.704 0.239 0.693 0.857 0.714 CB 1.313 8 residues pruned to eliminate duplicates Z: 9 3.822 1.546 0.789 0.365 0.750 0.500 N 0.753 Z: 31 23.726 1.916 0.878 0.524 0.933 0.633 CB 1.259 31 residues pruned to eliminate duplicates Z: 16 11.760 1.993 0.188 0.446 0.933 0.600 CB 1.452 19 residues pruned to eliminate duplicates Z: 16 20.258 2.023 0.447 0.841 0.933 0.733 CB 1.427 16 residues pruned to eliminate duplicates Z: 9 9.800 1.556 0.803 0.682 1.000 0.750 CB 1.044 Z: 10 8.624 1.794 0.411 0.401 0.889 0.556 CB 1.417 10 residues pruned to eliminate duplicates Z: 6 6.106 1.564 0.353 0.760 1.000 0.800 CB 1.025 6 residues pruned to eliminate duplicates Z: 18 10.765 1.894 0.237 0.471 0.882 0.588 CB 1.300 Z: 16 32.353 2.104 0.773 0.917 1.000 0.867 CB 1.580 16 residues pruned to eliminate duplicates Z: 15 34.361 2.095 1.064 0.913 1.000 0.857 CB 1.503 16 residues pruned to eliminate duplicates Z: 11 16.598 1.861 0.412 0.811 1.000 0.800 CB 1.524 Z: 42 34.691 2.011 0.937 0.598 0.902 0.488 CB 1.404 29 residues pruned to eliminate duplicates Z: 7 5.794 1.663 0.609 0.418 0.833 0.500 CB 1.155 Z: 19 27.443 2.044 0.695 0.907 0.944 0.667 CB 1.405 19 residues pruned to eliminate duplicates Z: 20 26.640 1.949 0.387 0.944 1.000 1.000 CB 1.565 20 residues pruned to eliminate duplicates Z: 17 31.457 1.987 1.035 0.897 0.938 0.625 CB 1.485 17 residues pruned to eliminate duplicates Z: 9 8.762 1.741 0.812 0.526 0.750 0.500 CA 1.276 Z: 17 27.112 2.165 0.477 0.918 1.000 0.938 CA 1.495 17 residues pruned to eliminate duplicates Z: 19 29.800 2.011 1.063 0.895 0.889 0.444 CB 1.366 19 residues pruned to eliminate duplicates Z: 41 34.042 1.926 0.804 0.629 0.975 0.675 CA 1.406 29 residues pruned to eliminate duplicates Z: 7 7.015 1.915 0.741 0.465 0.667 0.333 N 1.334 Z: 19 15.229 1.838 0.534 0.412 0.889 0.556 O 1.570 9 residues pruned to eliminate duplicates Z: 20 37.969 2.014 0.962 0.901 1.000 0.737 CB 1.574 20 residues pruned to eliminate duplicates Z: 7 7.169 1.775 0.298 0.565 0.833 0.667 O 1.432 Z: 19 35.178 2.106 1.030 0.905 0.944 0.611 CB 1.461 19 residues pruned to eliminate duplicates Z: 18 25.147 2.121 0.536 0.931 1.000 0.941 CA 1.308 18 residues pruned to eliminate duplicates Z: 36 26.187 1.948 0.659 0.527 0.914 0.600 CA 1.460 36 residues pruned to eliminate duplicates Z: 19 17.652 1.850 0.220 0.901 0.944 0.778 CB 1.394 19 residues pruned to eliminate duplicates Z: 18 26.934 2.088 0.760 0.864 0.941 0.765 CB 1.385 18 residues pruned to eliminate duplicates Z: 17 25.446 1.984 0.692 0.880 1.000 0.688 CA 1.373 17 residues pruned to eliminate duplicates Z: 19 27.347 1.991 0.505 0.918 1.000 0.944 CA 1.517 19 residues pruned to eliminate duplicates Z: 15 21.200 2.074 0.552 0.898 1.000 0.571 CB 1.259 15 residues pruned to eliminate duplicates Z: 7 12.536 2.029 0.605 0.541 0.833 0.667 N 1.810 8 residues pruned to eliminate duplicates Z: 14 32.168 2.115 0.982 0.924 1.000 1.000 CA 1.494 15 residues pruned to eliminate duplicates Z: 16 24.939 1.999 0.633 0.898 1.000 0.933 CA 1.411 16 residues pruned to eliminate duplicates Z: 9 12.090 2.056 1.072 0.371 0.875 0.750 CB 1.316 9 residues pruned to eliminate duplicates Z: 19 23.429 1.955 0.591 0.903 1.000 0.778 CB 1.265 19 residues pruned to eliminate duplicates Z: 17 24.734 1.966 0.761 0.910 1.000 0.750 CB 1.267 17 residues pruned to eliminate duplicates Z: 6 10.745 1.785 0.953 0.841 1.000 0.800 CB 1.028 6 residues pruned to eliminate duplicates Z: 11 19.476 1.903 0.496 0.888 1.000 0.900 CA 1.559 11 residues pruned to eliminate duplicates Z: 35 22.077 2.017 0.508 0.498 0.912 0.647 CB 1.368 37 residues pruned to eliminate duplicates Z: 9 14.448 1.766 0.638 0.811 1.000 0.750 CA 1.346 13 residues pruned to eliminate duplicates Z: 15 18.643 1.961 0.533 0.860 0.929 0.857 CB 1.313 15 residues pruned to eliminate duplicates Z: 6 3.112 1.340 -0.136 0.680 1.000 0.800 CA 1.019 Z: 8 3.199 1.537 0.632 0.224 0.571 0.571 N 1.165 Z: 15 28.881 2.135 0.685 0.901 1.000 0.857 CB 1.531 15 residues pruned to eliminate duplicates Z: 17 24.404 1.930 0.816 0.882 0.938 0.750 CA 1.343 17 residues pruned to eliminate duplicates Z: 10 4.558 1.524 0.432 0.374 0.667 0.444 N 1.195 Z: 16 15.450 1.836 0.616 0.526 1.000 0.800 CB 1.311 19 residues pruned to eliminate duplicates Z: 7 5.557 1.850 0.337 0.496 0.833 0.333 CB 1.106 7 residues pruned to eliminate duplicates Z: 13 13.217 1.776 0.512 0.682 0.917 0.583 CB 1.311 13 residues pruned to eliminate duplicates Z: 17 9.996 1.996 0.171 0.393 1.000 0.688 CB 1.197 17 residues pruned to eliminate duplicates Z: 7 6.521 1.780 0.322 0.657 0.833 0.833 CB 1.173 Z: 20 31.871 1.996 0.694 0.863 1.000 0.684 CA 1.586 20 residues pruned to eliminate duplicates Z: 16 31.266 2.083 0.906 0.909 0.933 0.800 CB 1.546 16 residues pruned to eliminate duplicates Z: 14 7.470 1.784 0.786 0.338 0.692 0.462 CB 1.121 9 residues pruned to eliminate duplicates Z: 42 23.308 1.969 0.668 0.477 0.927 0.683 CB 1.224 41 residues pruned to eliminate duplicates Z: 20 36.097 2.027 0.834 0.933 1.000 0.789 CB 1.554 20 residues pruned to eliminate duplicates Z: 6 6.238 1.885 0.291 0.705 0.800 0.600 N 1.189 6 residues pruned to eliminate duplicates Z: 17 16.968 2.002 0.153 0.903 1.000 0.875 CB 1.310 17 residues pruned to eliminate duplicates 8 1.332 1.501 0.448 0.330 0.714 0.429 CB 0.391 ? Z: 9 3.237 1.573 0.143 0.391 1.000 0.625 CB 0.714 Z: 11 18.545 1.903 0.488 0.824 1.000 0.600 N 1.564 11 residues pruned to eliminate duplicates Z: 11 3.804 1.746 -0.043 0.371 0.900 0.600 CB 0.918 Z: 6 9.839 1.768 0.723 0.835 1.000 0.800 CA 1.082 Z: 8 7.786 1.676 0.902 0.457 0.714 0.571 O 1.350 Z: 27 29.657 2.009 0.793 0.660 0.923 0.808 CA 1.507 27 residues pruned to eliminate duplicates Z: 20 34.699 1.995 0.758 0.933 1.000 0.842 CB 1.583 20 residues pruned to eliminate duplicates Z: 22 12.681 1.792 0.923 0.590 0.762 0.381 CB 0.967 22 residues pruned to eliminate duplicates Z: 8 6.779 1.691 0.018 0.795 1.000 0.857 CB 1.149 8 residues pruned to eliminate duplicates Z: 26 13.370 1.857 0.357 0.411 0.800 0.560 N 1.457 26 residues pruned to eliminate duplicates Z: 12 8.311 1.685 0.851 0.300 0.909 0.273 CB 1.105 6 residues pruned to eliminate duplicates Z: 14 8.785 1.957 0.391 0.297 0.923 0.692 CB 1.217 14 residues pruned to eliminate duplicates Z: 13 13.088 1.669 0.607 0.864 1.000 0.750 CB 1.032 13 residues pruned to eliminate duplicates Z: 12 11.366 1.785 0.444 0.708 0.818 0.727 N 1.345 12 residues pruned to eliminate duplicates Z: 6 2.474 1.552 0.224 0.330 0.800 0.400 CA 0.877 Z: 41 28.661 1.986 0.633 0.555 0.925 0.700 CB 1.432 42 residues pruned to eliminate duplicates Z: 7 6.244 1.657 0.454 0.417 0.833 0.667 CB 1.384 Z: 11 17.899 1.903 0.373 0.840 1.000 0.800 CA 1.617 11 residues pruned to eliminate duplicates Z: 17 25.949 1.953 0.766 0.917 1.000 0.562 CA 1.327 17 residues pruned to eliminate duplicates Z: 19 38.658 2.121 1.028 0.902 1.000 0.667 CA 1.511 15 residues pruned to eliminate duplicates Z: 19 32.496 2.015 0.949 0.906 0.944 0.611 CB 1.469 19 residues pruned to eliminate duplicates Z: 14 14.090 1.613 0.476 0.912 0.923 0.769 CB 1.259 Z: 17 10.235 1.706 0.578 0.544 0.812 0.625 CB 1.120 20 residues pruned to eliminate duplicates Z: 10 5.363 1.779 0.191 0.402 0.778 0.667 CA 1.204 Z: 22 12.669 1.806 0.393 0.429 0.810 0.381 CB 1.461 22 residues pruned to eliminate duplicates Z: 17 19.056 2.000 0.536 0.827 0.812 0.750 CB 1.437 17 residues pruned to eliminate duplicates Z: 6 3.560 1.421 0.581 0.349 0.800 0.600 CB 1.042 Z: 11 12.584 1.822 0.747 0.601 0.800 0.700 CB 1.419 21 residues pruned to eliminate duplicates Z: 11 10.277 1.783 0.630 0.731 0.700 0.500 N 1.298 11 residues pruned to eliminate duplicates Z: 6 2.309 1.565 0.119 0.376 0.600 0.400 CB 1.121 6 residues pruned to eliminate duplicates 6 1.695 1.431 0.165 0.291 0.600 0.400 CA 0.958 ? Z: 28 19.469 1.828 0.711 0.463 0.926 0.704 CA 1.344 28 residues pruned to eliminate duplicates Z: 10 11.981 1.753 0.659 0.499 1.000 0.556 CB 1.375 10 residues pruned to eliminate duplicates Z: 7 6.954 1.907 -0.054 0.800 0.833 0.667 CB 1.453 7 residues pruned to eliminate duplicates Z: 10 4.793 1.651 0.465 0.553 0.667 0.444 CA 0.941 10 residues pruned to eliminate duplicates Z: 7 3.109 1.523 0.551 0.409 0.833 0.500 CA 0.710 Z: 19 28.192 2.104 0.559 0.917 1.000 0.944 CA 1.430 19 residues pruned to eliminate duplicates Z: 6 2.591 1.268 0.428 0.564 0.800 0.400 N 0.753 Z: 19 34.674 2.017 0.814 0.915 1.000 0.778 CB 1.579 19 residues pruned to eliminate duplicates Z: 7 7.967 1.766 0.738 0.467 1.000 0.500 CB 1.095 6 residues pruned to eliminate duplicates Z: 14 14.470 1.564 0.771 0.855 0.846 0.615 CB 1.264 14 residues pruned to eliminate duplicates Z: 48 32.638 1.980 0.727 0.570 0.894 0.596 CB 1.456 48 residues pruned to eliminate duplicates Z: 16 8.518 1.653 0.348 0.473 0.867 0.467 N 1.170 16 residues pruned to eliminate duplicates Z: 13 11.630 1.734 0.661 0.679 0.833 0.583 CB 1.186 13 residues pruned to eliminate duplicates Z: 46 38.262 2.016 0.802 0.615 0.933 0.644 CB 1.509 37 residues pruned to eliminate duplicates Z: 8 5.872 1.482 0.895 0.386 0.857 0.429 N 1.041 Z: 20 28.835 1.991 0.548 0.916 1.000 0.895 CA 1.516 20 residues pruned to eliminate duplicates Z: 30 19.959 1.957 0.550 0.476 0.862 0.724 CB 1.452 30 residues pruned to eliminate duplicates Z: 10 6.733 1.534 0.388 0.487 0.889 0.444 CB 1.201 10 residues pruned to eliminate duplicates Z: 17 24.080 1.986 0.784 0.896 0.938 0.688 CB 1.298 17 residues pruned to eliminate duplicates Z: 17 10.228 1.944 0.441 0.375 0.875 0.750 CB 1.192 17 residues pruned to eliminate duplicates Z: 9 10.078 1.911 0.906 0.609 0.875 0.750 CB 1.008 9 residues pruned to eliminate duplicates Z: 6 4.953 1.650 0.522 0.466 0.800 0.800 CA 1.142 Z: 14 16.043 1.647 0.659 0.796 1.000 0.769 CB 1.256 14 residues pruned to eliminate duplicates Z: 8 7.812 1.592 0.774 0.470 1.000 0.571 CB 1.078 Z: 37 35.345 2.003 0.835 0.658 0.972 0.694 CA 1.424 37 residues pruned to eliminate duplicates 7 1.549 1.699 0.116 0.383 0.667 0.500 CB 0.566 ? Z: 20 14.523 1.891 0.576 0.466 0.895 0.526 CB 1.293 17 residues pruned to eliminate duplicates Z: 10 9.259 1.828 0.588 0.805 0.778 0.667 CB 1.048 10 residues pruned to eliminate duplicates Z: 8 12.615 1.803 0.680 0.626 1.000 0.429 N 1.399 8 residues pruned to eliminate duplicates Z: 24 18.722 1.802 0.801 0.573 0.913 0.609 CB 1.229 24 residues pruned to eliminate duplicates Z: 12 9.168 1.669 0.750 0.474 0.818 0.273 CB 1.187 Z: 19 31.982 2.006 0.674 0.937 1.000 0.889 CB 1.562 19 residues pruned to eliminate duplicates Z: 7 12.012 2.102 0.180 0.785 1.000 1.000 CA 1.538 7 residues pruned to eliminate duplicates Z: 9 3.332 1.387 0.708 0.382 0.750 0.500 CB 0.752 Z: 18 27.424 2.119 0.677 0.853 0.941 0.765 CB 1.470 18 residues pruned to eliminate duplicates Z: 6 8.549 1.717 0.596 0.841 1.000 0.800 CA 1.040 7 residues pruned to eliminate duplicates Z: 8 7.693 1.924 0.732 0.551 0.714 0.571 CB 1.162 8 residues pruned to eliminate duplicates Z: 11 5.513 1.807 0.719 0.266 0.800 0.500 CB 0.915 Z: 10 10.966 1.755 0.660 0.473 1.000 0.667 CB 1.289 11 residues pruned to eliminate duplicates Z: 17 13.643 2.039 0.794 0.332 0.875 0.375 CB 1.280 17 residues pruned to eliminate duplicates Z: 19 25.840 1.963 0.826 0.911 1.000 0.722 CB 1.204 19 residues pruned to eliminate duplicates Z: 17 25.939 2.098 0.660 0.872 0.938 0.812 CB 1.448 17 residues pruned to eliminate duplicates Z: 19 22.425 1.939 0.881 0.542 1.000 0.667 CA 1.391 19 residues pruned to eliminate duplicates Z: 7 4.855 1.701 0.360 0.523 0.667 0.667 CB 1.257 7 residues pruned to eliminate duplicates Z: 11 5.218 1.725 0.324 0.322 0.800 0.400 CB 1.099 Z: 17 28.221 2.007 1.197 0.940 0.938 0.812 CB 1.185 18 residues pruned to eliminate duplicates Z: 11 3.928 1.717 0.082 0.321 0.800 0.500 CB 1.017 11 residues pruned to eliminate duplicates Z: 7 6.416 1.847 0.499 0.503 0.667 0.500 CB 1.415 7 residues pruned to eliminate duplicates Z: 6 3.810 1.451 0.373 0.383 1.000 0.400 C 0.969 Z: 19 8.161 1.885 0.482 0.377 0.778 0.500 CB 1.009 20 residues pruned to eliminate duplicates Z: 23 18.262 1.842 0.400 0.539 1.000 0.682 CA 1.453 15 residues pruned to eliminate duplicates Z: 12 12.713 1.766 0.548 0.824 0.909 0.636 CB 1.165 12 residues pruned to eliminate duplicates Z: 14 9.412 1.720 0.802 0.433 0.769 0.462 CB 1.173 7 residues pruned to eliminate duplicates Z: 16 19.040 1.866 0.690 0.780 0.933 0.533 CA 1.304 16 residues pruned to eliminate duplicates Z: 18 29.984 2.077 0.946 0.913 0.882 0.765 CB 1.444 18 residues pruned to eliminate duplicates Z: 6 7.522 1.749 0.711 0.788 0.800 0.600 CA 1.091 6 residues pruned to eliminate duplicates Z: 15 13.502 1.521 0.533 0.830 1.000 0.714 CB 1.163 15 residues pruned to eliminate duplicates Z: 8 6.476 1.828 0.602 0.547 0.857 0.857 CB 0.931 7 residues pruned to eliminate duplicates Z: 6 3.338 1.785 0.364 0.563 0.800 0.400 CB 0.721 Z: 24 20.863 1.970 0.532 0.431 0.913 0.565 CB 1.696 24 residues pruned to eliminate duplicates Z: 7 4.158 1.589 0.476 0.292 0.833 0.500 CA 1.097 Z: 6 6.993 1.723 0.610 0.603 1.000 0.800 CB 1.023 Z: 19 26.227 1.910 0.710 0.923 1.000 0.944 CB 1.330 19 residues pruned to eliminate duplicates Z: 7 4.382 1.474 0.769 0.250 0.833 0.500 CB 1.098 Z: 11 8.797 1.640 0.791 0.565 0.700 0.600 CB 1.271 11 residues pruned to eliminate duplicates Z: 6 10.260 1.871 0.417 0.672 1.000 0.600 CB 1.477 6 residues pruned to eliminate duplicates Z: 16 30.248 2.048 1.116 0.903 1.000 0.733 CB 1.284 17 residues pruned to eliminate duplicates Z: 18 37.084 2.176 0.942 0.917 0.941 0.706 CA 1.596 18 residues pruned to eliminate duplicates Z: 14 16.676 2.072 0.492 0.462 1.000 0.615 CB 1.555 14 residues pruned to eliminate duplicates Z: 12 3.710 1.607 -0.070 0.654 0.909 0.636 CB 0.714 Z: 18 7.168 1.616 0.761 0.406 0.706 0.294 CB 0.955 28 residues pruned to eliminate duplicates Z: 7 3.792 1.416 0.320 0.768 0.833 0.333 C 0.784 Z: 7 3.853 1.650 0.586 0.497 0.667 0.667 CB 0.905 Z: 15 15.631 1.803 0.585 0.542 0.929 0.571 CB 1.510 15 residues pruned to eliminate duplicates Z: 6 3.758 1.727 0.615 0.413 0.800 0.400 CB 0.825 6 residues pruned to eliminate duplicates Z: 8 10.957 1.788 0.518 0.718 1.000 0.429 CB 1.253 8 residues pruned to eliminate duplicates Z: 6 5.809 1.833 0.225 0.706 1.000 0.400 CB 0.959 Z: 38 30.553 1.954 0.703 0.616 0.946 0.730 CA 1.429 38 residues pruned to eliminate duplicates Z: 7 13.141 1.832 0.480 0.812 1.000 0.667 CB 1.507 7 residues pruned to eliminate duplicates Z: 22 16.435 1.865 0.577 0.545 0.905 0.762 CB 1.290 13 residues pruned to eliminate duplicates Z: 9 9.432 1.606 0.431 0.816 1.000 0.750 CA 1.103 9 residues pruned to eliminate duplicates Z: 11 6.687 1.576 0.459 0.472 0.800 0.400 CB 1.183 11 residues pruned to eliminate duplicates Z: 13 16.570 1.899 0.426 0.821 0.917 0.500 CA 1.458 13 residues pruned to eliminate duplicates Z: 8 4.630 1.665 0.156 0.357 0.857 0.286 N 1.237 8 residues pruned to eliminate duplicates Z: 6 5.047 1.783 0.872 0.810 1.000 0.400 CB 0.516 6 residues pruned to eliminate duplicates Z: 6 2.996 1.405 0.633 0.464 0.600 0.400 CA 1.010 Z: 10 3.579 1.604 0.152 0.348 0.667 0.333 CB 1.142 3 residues pruned to eliminate duplicates Z: 8 9.337 1.742 0.555 0.710 1.000 0.857 CB 1.076 Z: 7 4.355 1.738 0.224 0.376 0.833 0.667 CB 1.146 7 residues pruned to eliminate duplicates Z: 23 15.353 1.840 0.544 0.466 0.955 0.545 CB 1.250 23 residues pruned to eliminate duplicates Z: 14 27.026 2.096 0.890 0.875 0.923 0.538 CB 1.491 14 residues pruned to eliminate duplicates Z: 7 2.220 1.523 0.107 0.354 0.833 0.667 CB 0.755 Z: 18 37.562 2.123 1.140 0.885 1.000 0.412 CB 1.448 18 residues pruned to eliminate duplicates Z: 27 26.067 2.035 0.832 0.597 0.923 0.769 CB 1.354 27 residues pruned to eliminate duplicates Z: 6 3.415 1.547 0.292 0.298 0.800 0.400 N 1.197 Z: 10 4.030 1.728 0.043 0.395 0.667 0.667 CB 1.250 10 residues pruned to eliminate duplicates Z: 26 27.314 1.888 0.850 0.677 0.960 0.680 CA 1.384 26 residues pruned to eliminate duplicates Z: 9 12.251 1.677 0.739 0.745 1.000 0.875 CB 1.193 7 residues pruned to eliminate duplicates Z: 19 11.440 1.864 0.281 0.422 1.000 0.556 CB 1.225 19 residues pruned to eliminate duplicates Z: 19 25.109 1.985 0.512 0.871 1.000 0.833 CA 1.438 19 residues pruned to eliminate duplicates Z: 16 21.298 1.958 0.776 0.657 0.867 0.733 CB 1.577 16 residues pruned to eliminate duplicates Z: 9 4.761 1.619 0.681 0.301 0.750 0.625 CB 1.029 Z: 7 7.511 1.664 0.545 0.490 1.000 0.667 N 1.206 9 residues pruned to eliminate duplicates Z: 17 15.497 1.764 0.475 0.874 0.938 0.562 CB 1.156 29 residues pruned to eliminate duplicates Z: 9 14.611 1.806 0.441 0.866 1.000 1.000 CB 1.454 9 residues pruned to eliminate duplicates Z: 19 16.251 1.682 0.839 0.749 0.889 0.444 CB 1.115 19 residues pruned to eliminate duplicates Z: 13 6.642 1.525 0.625 0.429 0.750 0.583 CB 1.110 Z: 26 19.323 1.845 0.724 0.584 0.920 0.720 CB 1.218 26 residues pruned to eliminate duplicates Z: 6 12.415 2.001 0.479 0.627 1.000 0.600 CA 1.665 6 residues pruned to eliminate duplicates Z: 6 2.081 1.692 0.811 0.504 1.000 0.000 CB 0.303 Z: 7 8.763 1.949 0.411 0.374 1.000 0.500 CB 1.489 7 residues pruned to eliminate duplicates Z: 6 7.264 1.740 0.530 0.560 0.800 0.600 CB 1.439 6 residues pruned to eliminate duplicates Z: 8 3.726 1.384 0.578 0.313 0.857 0.429 CB 0.926 7 1.636 1.417 0.376 0.267 0.500 0.333 C 0.893 ? Z: 15 12.203 2.088 0.474 0.398 0.857 0.571 CB 1.377 15 residues pruned to eliminate duplicates Z: 9 3.099 1.368 0.293 0.300 0.875 0.375 CB 0.885 Z: 24 14.504 1.814 0.347 0.470 0.870 0.609 CA 1.469 24 residues pruned to eliminate duplicates Z: 11 5.687 1.788 0.158 0.442 0.700 0.500 N 1.317 11 residues pruned to eliminate duplicates Z: 37 30.027 1.948 0.805 0.598 0.944 0.694 CA 1.372 58 residues pruned to eliminate duplicates Z: 9 2.511 1.654 0.217 0.235 0.750 0.375 CB 0.800 6 residues pruned to eliminate duplicates Z: 8 2.728 1.564 0.773 0.217 0.429 0.429 N 1.211 Z: 15 11.022 1.664 0.779 0.499 1.000 0.571 CB 0.996 19 residues pruned to eliminate duplicates Z: 6 3.072 1.500 0.119 0.478 0.800 0.800 N 1.047 Z: 17 11.030 1.800 0.353 0.447 0.875 0.438 CB 1.366 17 residues pruned to eliminate duplicates Z: 7 5.941 1.506 0.615 0.426 1.000 0.333 N 1.077 Z: 15 5.815 1.994 0.251 0.229 0.786 0.571 CB 1.087 15 residues pruned to eliminate duplicates Z: 16 23.087 1.981 0.413 0.938 1.000 1.000 CA 1.481 16 residues pruned to eliminate duplicates Z: 6 3.122 1.485 -0.005 0.296 1.000 0.600 CB 1.187 5 residues pruned to eliminate duplicates Z: 6 6.050 1.256 0.897 0.874 1.000 0.800 CA 0.827 Z: 7 3.698 1.194 0.482 0.776 0.833 0.833 CB 0.803 Z: 14 7.006 1.522 0.804 0.349 0.692 0.538 N 1.205 14 residues pruned to eliminate duplicates Z: 9 4.688 1.480 0.785 0.420 0.750 0.375 CB 0.909 Z: 6 8.553 1.858 0.701 0.570 0.800 0.600 CB 1.415 6 residues pruned to eliminate duplicates Z: 11 13.253 1.814 0.583 0.790 0.900 0.700 N 1.257 11 residues pruned to eliminate duplicates Z: 14 11.436 1.596 0.583 0.858 0.923 0.769 CB 1.002 14 residues pruned to eliminate duplicates Z: 9 2.062 1.515 0.147 0.238 0.750 0.500 CB 0.758 9 residues pruned to eliminate duplicates Z: 7 11.620 1.729 0.701 0.714 1.000 0.833 CA 1.329 Z: 6 2.980 1.699 -0.070 0.402 0.800 0.400 N 1.169 6 residues pruned to eliminate duplicates Z: 6 2.829 1.352 0.101 0.450 1.000 1.000 CB 0.894 Z: 7 4.421 1.462 0.401 0.537 0.833 0.500 CB 1.019 Z: 6 6.015 1.551 0.433 0.700 1.000 0.800 CB 1.008 Z: 18 22.009 2.022 0.689 0.789 1.000 0.706 CB 1.213 18 residues pruned to eliminate duplicates Z: 15 6.201 1.756 0.078 0.351 0.857 0.571 CB 1.201 24 residues pruned to eliminate duplicates Z: 17 15.340 1.988 0.626 0.686 0.938 0.688 CB 1.067 17 residues pruned to eliminate duplicates Z: 8 3.291 1.333 0.404 0.332 0.714 0.286 N 1.119 Z: 8 2.126 1.693 -0.192 0.263 0.714 0.286 CB 1.078 Z: 28 24.439 2.005 0.501 0.486 0.926 0.630 CB 1.712 28 residues pruned to eliminate duplicates Z: 9 5.634 1.938 0.746 0.268 0.750 0.375 CB 1.021 6 residues pruned to eliminate duplicates Z: 7 3.966 1.393 0.814 0.484 0.833 0.667 CA 0.782 Z: 10 6.045 1.739 0.748 0.307 0.778 0.667 CB 1.056 11 residues pruned to eliminate duplicates Z: 15 7.283 1.777 0.566 0.299 0.714 0.643 CB 1.226 15 residues pruned to eliminate duplicates Z: 28 20.136 1.840 0.825 0.683 0.889 0.407 CB 1.097 28 residues pruned to eliminate duplicates Z: 8 3.677 1.606 0.714 0.450 0.714 0.571 CB 0.744 Z: 12 11.932 1.880 0.664 0.322 0.909 0.545 N 1.539 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 4.311 1.335 0.675 0.296 0.778 0.333 N 1.038 10 residues pruned to eliminate duplicates Z: 12 9.942 1.937 0.732 0.343 0.818 0.364 CB 1.295 11 residues pruned to eliminate duplicates Z: 7 4.473 1.713 0.177 0.440 0.833 0.167 N 1.156 7 residues pruned to eliminate duplicates Z: 8 10.455 1.987 0.972 0.384 0.714 0.429 CB 1.598 9 residues pruned to eliminate duplicates Z: 6 10.734 1.671 0.703 0.765 1.000 0.600 N 1.333 6 residues pruned to eliminate duplicates Z: 7 10.206 1.730 0.620 0.762 1.000 0.500 CB 1.179 7 residues pruned to eliminate duplicates Z: 8 9.402 1.929 0.435 0.386 1.000 0.429 CB 1.449 8 residues pruned to eliminate duplicates Z: 7 9.131 1.968 1.030 0.441 0.833 0.667 CB 1.190 7 residues pruned to eliminate duplicates Z: 14 6.039 1.677 0.571 0.379 0.692 0.385 CB 1.045 14 residues pruned to eliminate duplicates Z: 8 3.298 1.544 0.313 0.360 0.714 0.429 CB 1.001 Z: 6 7.486 1.786 0.921 0.438 1.000 1.000 CB 1.040 Z: 12 22.016 2.157 0.391 0.904 0.909 0.909 CB 1.733 12 residues pruned to eliminate duplicates Z: 17 24.680 2.048 0.806 0.753 0.938 0.812 CB 1.420 17 residues pruned to eliminate duplicates Z: 16 26.430 2.075 0.815 0.785 0.933 0.800 CB 1.510 16 residues pruned to eliminate duplicates Z: 17 24.487 2.039 0.702 0.753 0.938 0.875 CB 1.502 17 residues pruned to eliminate duplicates Z: 23 20.009 1.919 0.767 0.645 0.864 0.591 CB 1.273 23 residues pruned to eliminate duplicates Z: 27 17.468 1.862 0.655 0.640 0.808 0.577 CB 1.207 27 residues pruned to eliminate duplicates Z: 16 23.985 2.039 0.879 0.768 0.867 0.600 CB 1.471 16 residues pruned to eliminate duplicates Z: 23 19.722 1.915 0.681 0.692 0.864 0.636 CB 1.269 23 residues pruned to eliminate duplicates Z: 19 19.157 1.977 0.818 0.664 0.889 0.667 CB 1.214 19 residues pruned to eliminate duplicates Z: 17 24.041 2.052 0.909 0.746 0.875 0.750 CB 1.408 18 residues pruned to eliminate duplicates Z: 13 25.662 2.183 0.836 0.891 0.833 0.500 CB 1.595 13 residues pruned to eliminate duplicates Z: 6 4.416 1.870 0.821 0.270 0.600 0.200 CB 1.255 6 residues pruned to eliminate duplicates Z: 13 3.169 1.652 0.468 0.122 0.583 0.333 N 1.040 13 residues pruned to eliminate duplicates Z: 11 5.427 1.596 0.530 0.223 0.800 0.400 CA 1.215 11 residues pruned to eliminate duplicates Z: 10 4.425 1.681 0.387 0.145 0.889 0.111 CA 1.104 10 residues pruned to eliminate duplicates Z: 9 4.685 1.696 0.490 0.362 0.750 0.375 CA 1.014 15 residues pruned to eliminate duplicates Z: 6 6.414 1.993 0.177 0.487 0.800 0.400 CA 1.548 6 residues pruned to eliminate duplicates Z: 6 6.168 1.985 0.159 0.495 0.800 0.600 CA 1.506 6 residues pruned to eliminate duplicates Z: 9 4.562 1.650 0.099 0.324 0.875 0.250 CB 1.233 9 residues pruned to eliminate duplicates Z: 6 2.609 1.885 0.169 0.244 0.600 0.000 CA 1.187 Z: 13 15.264 1.919 0.910 0.738 0.833 0.417 CB 1.165 13 residues pruned to eliminate duplicates Z: 7 3.732 1.649 0.286 0.540 1.000 0.500 CB 0.691 7 residues pruned to eliminate duplicates Z: 15 7.080 1.662 0.234 0.431 0.929 0.500 CB 1.067 8 residues pruned to eliminate duplicates Z: 7 4.169 1.786 0.268 0.609 0.833 0.667 CB 0.813 7 residues pruned to eliminate duplicates Z: 14 9.830 1.756 0.459 0.427 1.000 0.615 CB 1.147 15 residues pruned to eliminate duplicates Z: 17 13.309 1.815 0.505 0.729 0.875 0.625 CB 1.132 17 residues pruned to eliminate duplicates Z: 15 18.701 1.873 0.606 0.838 0.929 0.714 CA 1.337 15 residues pruned to eliminate duplicates Z: 17 14.667 1.909 0.503 0.581 0.875 0.500 CB 1.350 17 residues pruned to eliminate duplicates Z: 19 15.744 1.866 0.576 0.624 0.889 0.389 CA 1.263 19 residues pruned to eliminate duplicates Z: 10 8.930 1.804 0.560 0.700 0.778 0.667 CB 1.134 10 residues pruned to eliminate duplicates Z: 7 2.761 1.720 0.324 0.650 1.000 0.333 CB 0.430 Z: 8 9.848 1.911 0.372 0.797 0.857 0.571 N 1.277 15 residues pruned to eliminate duplicates Z: 6 5.754 1.801 0.098 0.462 1.000 0.600 N 1.353 6 residues pruned to eliminate duplicates Z: 17 11.656 2.045 0.583 0.289 0.875 0.312 CB 1.305 17 residues pruned to eliminate duplicates Z: 16 14.344 2.102 0.578 0.368 0.933 0.533 CB 1.379 16 residues pruned to eliminate duplicates Z: 6 5.716 2.023 0.195 0.405 1.000 0.400 CB 1.169 Z: 7 4.069 1.915 0.065 0.390 0.833 0.333 CB 1.099 5 residues pruned to eliminate duplicates Z: 6 5.271 1.827 0.385 0.361 1.000 0.400 CA 1.083 14 residues pruned to eliminate duplicates Z: 17 14.222 2.041 0.524 0.349 1.000 0.562 CB 1.346 18 residues pruned to eliminate duplicates Z: 6 4.700 1.780 0.029 0.518 0.800 0.000 N 1.409 Z: 10 9.747 1.639 0.630 0.529 0.889 0.222 CA 1.329 6 residues pruned to eliminate duplicates Z: 12 15.053 1.833 0.488 0.732 0.909 0.636 N 1.486 12 residues pruned to eliminate duplicates Z: 21 13.546 1.777 0.442 0.477 0.850 0.450 N 1.424 23 residues pruned to eliminate duplicates Z: 11 10.913 1.711 0.734 0.823 0.900 0.600 CB 0.977 11 residues pruned to eliminate duplicates Z: 18 11.114 1.836 0.525 0.443 0.706 0.353 N 1.445 18 residues pruned to eliminate duplicates Z: 19 13.585 1.872 0.543 0.505 0.778 0.500 CB 1.418 19 residues pruned to eliminate duplicates Z: 21 12.627 1.728 0.721 0.443 0.750 0.600 N 1.343 20 residues pruned to eliminate duplicates Z: 12 12.732 1.743 0.395 0.698 0.909 0.364 CB 1.450 12 residues pruned to eliminate duplicates Z: 12 16.619 1.872 0.552 0.643 1.000 0.636 CA 1.508 12 residues pruned to eliminate duplicates Z: 18 15.829 1.859 0.657 0.578 0.882 0.706 CB 1.310 18 residues pruned to eliminate duplicates Z: 25 12.774 1.740 0.460 0.502 0.875 0.625 CB 1.170 25 residues pruned to eliminate duplicates Z: 8 11.768 1.824 1.092 0.457 1.000 1.000 CB 1.217 5 residues pruned to eliminate duplicates Z: 18 18.487 1.760 0.605 0.787 1.000 0.588 CB 1.233 18 residues pruned to eliminate duplicates Z: 8 5.393 1.589 0.534 0.540 0.857 0.429 CA 0.938 8 residues pruned to eliminate duplicates Z: 8 6.210 1.583 0.611 0.488 0.857 0.429 CA 1.088 8 residues pruned to eliminate duplicates Z: 10 7.554 1.810 0.473 0.456 0.889 0.667 CB 1.111 9 residues pruned to eliminate duplicates Z: 8 7.922 1.646 0.183 0.712 1.000 0.429 CB 1.268 7 residues pruned to eliminate duplicates Z: 6 4.387 1.500 0.276 0.449 1.000 0.800 CA 1.080 6 residues pruned to eliminate duplicates Z: 15 11.976 1.969 0.358 0.474 0.786 0.643 CA 1.564 15 residues pruned to eliminate duplicates Z: 19 17.510 1.899 0.394 0.471 1.000 0.611 CA 1.606 22 residues pruned to eliminate duplicates Z: 8 5.279 1.413 0.686 0.527 0.857 0.429 N 0.952 8 residues pruned to eliminate duplicates Z: 19 9.102 1.731 0.261 0.410 0.722 0.556 N 1.495 19 residues pruned to eliminate duplicates Z: 16 11.597 1.916 0.517 0.429 0.800 0.600 CA 1.386 16 residues pruned to eliminate duplicates Z: 14 17.721 1.987 0.787 0.500 0.846 0.692 CA 1.636 14 residues pruned to eliminate duplicates Z: 27 22.923 1.927 0.670 0.450 0.962 0.577 CB 1.529 28 residues pruned to eliminate duplicates Z: 8 17.570 1.864 0.783 0.796 1.000 0.286 CA 1.541 8 residues pruned to eliminate duplicates Z: 13 20.337 1.988 0.717 0.544 1.000 0.500 CA 1.647 13 residues pruned to eliminate duplicates Z: 17 18.221 1.889 0.809 0.500 0.938 0.625 CB 1.422 17 residues pruned to eliminate duplicates Z: 20 13.488 1.756 0.776 0.454 0.789 0.474 CB 1.317 20 residues pruned to eliminate duplicates Z: 7 11.666 2.264 0.607 0.355 1.000 0.333 CB 1.531 7 residues pruned to eliminate duplicates Z: 8 9.259 2.200 0.626 0.345 0.857 0.714 CB 1.350 8 residues pruned to eliminate duplicates Z: 6 10.180 2.284 0.833 0.364 0.800 0.400 CB 1.572 6 residues pruned to eliminate duplicates Z: 8 7.621 1.982 0.449 0.467 0.714 0.571 CB 1.453 8 residues pruned to eliminate duplicates Z: 7 11.527 2.190 0.468 0.549 1.000 0.833 CB 1.395 8 residues pruned to eliminate duplicates Z: 12 10.262 1.379 0.785 0.748 0.909 0.818 O 1.108 12 residues pruned to eliminate duplicates Z: 18 9.864 1.576 0.881 0.517 0.706 0.412 CB 1.124 18 residues pruned to eliminate duplicates Z: 19 8.903 1.696 0.677 0.495 0.667 0.444 CB 1.112 34 residues pruned to eliminate duplicates Z: 18 9.176 1.629 0.560 0.502 0.882 0.471 CB 0.991 18 residues pruned to eliminate duplicates Z: 11 7.206 1.573 0.542 0.627 0.800 0.600 CB 1.042 11 residues pruned to eliminate duplicates Z: 15 9.942 1.577 0.496 0.545 1.000 0.571 CB 1.079 15 residues pruned to eliminate duplicates Z: 9 9.029 1.538 0.582 0.687 1.000 0.500 N 1.105 9 residues pruned to eliminate duplicates Z: 15 9.782 1.665 0.729 0.478 0.929 0.500 CB 1.001 15 residues pruned to eliminate duplicates Z: 27 24.587 1.890 0.734 0.487 1.000 0.769 CB 1.490 25 residues pruned to eliminate duplicates Z: 18 17.786 1.867 0.419 0.877 0.941 0.824 CB 1.257 18 residues pruned to eliminate duplicates Z: 19 20.160 2.039 0.331 0.814 0.944 0.833 CB 1.411 19 residues pruned to eliminate duplicates Z: 20 17.486 1.890 0.262 0.775 0.947 0.684 CB 1.391 20 residues pruned to eliminate duplicates Z: 18 20.005 2.115 0.338 0.820 0.941 0.882 CB 1.380 18 residues pruned to eliminate duplicates Z: 26 19.234 1.919 0.444 0.664 0.920 0.680 CA 1.297 26 residues pruned to eliminate duplicates Z: 22 12.161 1.779 0.346 0.523 0.857 0.762 CB 1.264 22 residues pruned to eliminate duplicates Z: 44 22.754 1.907 0.764 0.543 0.884 0.581 CB 1.120 37 residues pruned to eliminate duplicates Z: 19 21.933 1.927 0.542 0.916 0.944 0.833 CB 1.300 19 residues pruned to eliminate duplicates Z: 14 18.738 2.038 0.567 0.760 1.000 0.769 CB 1.292 14 residues pruned to eliminate duplicates Z: 13 18.402 2.118 0.261 0.833 1.000 1.000 CB 1.493 13 residues pruned to eliminate duplicates Z: 20 25.385 1.990 0.880 0.775 0.947 0.526 CB 1.288 20 residues pruned to eliminate duplicates Z: 27 23.571 1.903 0.770 0.710 0.962 0.654 CB 1.179 19 residues pruned to eliminate duplicates Z: 17 23.252 1.959 0.975 0.904 0.875 0.438 CB 1.224 17 residues pruned to eliminate duplicates Z: 27 22.874 1.954 0.888 0.714 0.923 0.538 CB 1.085 27 residues pruned to eliminate duplicates Z: 21 23.170 1.962 1.024 0.761 0.950 0.400 CB 1.089 21 residues pruned to eliminate duplicates Z: 30 17.254 1.808 0.789 0.592 0.828 0.310 CB 1.096 30 residues pruned to eliminate duplicates Z: 23 15.756 1.928 0.881 0.740 0.818 0.364 CB 0.913 23 residues pruned to eliminate duplicates Z: 16 17.983 2.073 1.175 0.838 0.800 0.333 CB 0.962 16 residues pruned to eliminate duplicates Z: 6 10.460 1.865 0.733 0.628 1.000 0.800 CB 1.283 7 residues pruned to eliminate duplicates Z: 6 3.402 1.593 -0.006 0.440 1.000 0.600 CB 1.023 6 residues pruned to eliminate duplicates Z: 7 5.900 1.802 0.273 0.531 0.833 0.667 CB 1.222 Z: 6 3.819 1.599 0.614 0.558 0.800 0.600 CB 0.782 Z: 6 4.134 1.736 0.241 0.271 1.000 0.400 CA 1.114 6 residues pruned to eliminate duplicates Z: 24 11.811 1.852 0.286 0.381 0.957 0.565 CB 1.227 24 residues pruned to eliminate duplicates Z: 16 12.537 1.964 0.429 0.390 1.000 0.533 CB 1.296 16 residues pruned to eliminate duplicates Z: 17 14.104 1.984 0.468 0.390 1.000 0.562 CB 1.360 17 residues pruned to eliminate duplicates Z: 15 12.472 2.047 0.331 0.394 0.929 0.571 CB 1.474 15 residues pruned to eliminate duplicates Z: 21 13.802 1.870 0.372 0.404 1.000 0.600 CB 1.331 21 residues pruned to eliminate duplicates Z: 36 36.838 2.079 0.679 0.577 1.000 0.657 CB 1.656 36 residues pruned to eliminate duplicates Z: 31 26.761 2.035 0.678 0.510 0.900 0.633 CB 1.575 31 residues pruned to eliminate duplicates Z: 25 22.203 1.999 0.479 0.477 0.917 0.625 CB 1.712 25 residues pruned to eliminate duplicates Z: 16 17.473 1.920 0.437 0.567 1.000 0.733 CB 1.533 16 residues pruned to eliminate duplicates Z: 17 12.997 1.781 0.403 0.534 0.938 0.625 CB 1.341 17 residues pruned to eliminate duplicates Z: 35 31.389 2.067 0.629 0.567 0.971 0.794 CB 1.543 35 residues pruned to eliminate duplicates Z: 15 16.979 1.905 0.585 0.523 1.000 0.571 CB 1.469 15 residues pruned to eliminate duplicates Z: 33 19.557 1.918 0.516 0.408 0.875 0.625 CB 1.496 33 residues pruned to eliminate duplicates Z: 24 20.829 2.014 0.568 0.423 0.913 0.522 CB 1.632 24 residues pruned to eliminate duplicates Z: 25 15.814 1.911 0.501 0.409 0.875 0.667 CB 1.415 25 residues pruned to eliminate duplicates Z: 35 21.775 1.931 0.626 0.399 0.912 0.618 CB 1.451 33 residues pruned to eliminate duplicates Z: 8 7.627 1.763 1.007 0.480 0.714 0.286 N 1.164 8 residues pruned to eliminate duplicates Z: 21 35.255 2.201 0.881 0.690 0.950 0.700 CB 1.685 21 residues pruned to eliminate duplicates Z: 34 29.870 2.094 0.549 0.607 0.970 0.636 CB 1.494 34 residues pruned to eliminate duplicates Z: 35 33.175 2.074 0.655 0.616 0.941 0.618 CB 1.578 35 residues pruned to eliminate duplicates Z: 28 27.565 2.010 0.744 0.478 0.926 0.556 N 1.671 28 residues pruned to eliminate duplicates Z: 31 34.378 2.087 0.806 0.663 0.967 0.633 CB 1.481 31 residues pruned to eliminate duplicates Z: 21 32.124 2.123 0.889 0.664 0.950 0.800 CA 1.619 21 residues pruned to eliminate duplicates Z: 47 29.679 2.035 0.611 0.514 0.870 0.565 CB 1.513 47 residues pruned to eliminate duplicates Z: 37 36.711 2.101 0.767 0.599 0.944 0.750 CB 1.587 37 residues pruned to eliminate duplicates Z: 32 35.467 2.005 0.940 0.653 0.903 0.645 CB 1.573 32 residues pruned to eliminate duplicates Z: 38 40.225 2.099 0.822 0.683 0.973 0.811 CB 1.503 38 residues pruned to eliminate duplicates Z: 45 37.639 2.045 0.826 0.611 0.955 0.636 CB 1.433 56 residues pruned to eliminate duplicates Z: 20 33.469 2.035 0.972 0.900 0.947 0.684 CB 1.443 20 residues pruned to eliminate duplicates Z: 37 42.483 2.145 0.754 0.688 1.000 0.889 CB 1.583 37 residues pruned to eliminate duplicates Z: 17 21.308 2.114 0.704 0.683 0.875 0.500 CB 1.429 17 residues pruned to eliminate duplicates Z: 39 37.942 2.071 0.650 0.642 0.974 0.711 CB 1.619 39 residues pruned to eliminate duplicates Z: 39 40.025 2.111 0.753 0.655 0.974 0.605 CB 1.559 39 residues pruned to eliminate duplicates Z: 38 36.409 2.098 0.702 0.611 0.973 0.622 CB 1.551 38 residues pruned to eliminate duplicates Z: 38 37.594 2.091 0.613 0.681 1.000 0.757 CB 1.551 38 residues pruned to eliminate duplicates Z: 11 6.132 1.706 0.685 0.336 0.900 0.500 CB 0.896 7 residues pruned to eliminate duplicates Z: 6 3.732 1.451 0.679 0.316 1.000 0.400 N 0.839 6 residues pruned to eliminate duplicates Z: 27 18.978 1.852 0.813 0.458 0.923 0.654 CB 1.254 27 residues pruned to eliminate duplicates Z: 39 26.220 1.928 0.790 0.472 0.868 0.526 CB 1.460 39 residues pruned to eliminate duplicates Z: 39 30.207 1.994 0.651 0.657 0.921 0.737 CA 1.397 39 residues pruned to eliminate duplicates Z: 36 29.096 2.024 0.704 0.639 0.914 0.771 CA 1.370 36 residues pruned to eliminate duplicates Z: 33 31.414 2.057 0.686 0.659 0.938 0.625 CA 1.473 33 residues pruned to eliminate duplicates Z: 43 27.609 1.899 0.607 0.607 0.881 0.667 CA 1.432 43 residues pruned to eliminate duplicates Z: 40 24.157 1.956 0.535 0.565 0.897 0.718 CA 1.348 40 residues pruned to eliminate duplicates Z: 38 29.540 1.971 0.691 0.642 0.919 0.703 CA 1.387 38 residues pruned to eliminate duplicates Z: 54 34.198 1.977 0.687 0.586 0.906 0.623 CB 1.431 54 residues pruned to eliminate duplicates Z: 39 31.739 1.998 0.783 0.626 0.921 0.605 CA 1.394 39 residues pruned to eliminate duplicates Z: 26 33.019 2.113 0.811 0.774 0.880 0.640 CA 1.539 26 residues pruned to eliminate duplicates Z: 26 23.671 1.930 0.828 0.469 0.960 0.400 CB 1.442 26 residues pruned to eliminate duplicates Z: 47 39.768 1.999 0.768 0.645 0.957 0.609 CA 1.514 52 residues pruned to eliminate duplicates Z: 21 31.971 2.071 0.722 0.821 0.950 0.850 CB 1.598 21 residues pruned to eliminate duplicates Z: 31 33.290 1.998 0.867 0.767 0.900 0.633 CB 1.429 31 residues pruned to eliminate duplicates Z: 49 35.393 2.060 0.677 0.593 0.917 0.604 CB 1.477 49 residues pruned to eliminate duplicates Z: 38 36.535 2.014 0.928 0.662 0.892 0.730 CA 1.493 38 residues pruned to eliminate duplicates Z: 31 32.358 1.990 0.945 0.692 0.867 0.600 CA 1.477 31 residues pruned to eliminate duplicates Z: 40 36.102 1.954 0.901 0.618 0.974 0.564 CB 1.428 40 residues pruned to eliminate duplicates Z: 39 39.684 2.032 0.936 0.615 0.974 0.632 CB 1.507 41 residues pruned to eliminate duplicates Z: 20 33.044 2.014 0.806 0.906 1.000 0.789 CB 1.483 20 residues pruned to eliminate duplicates Z: 37 42.154 2.050 1.026 0.664 0.972 0.556 CA 1.495 37 residues pruned to eliminate duplicates Z: 37 40.139 2.005 0.997 0.647 0.972 0.583 CA 1.499 37 residues pruned to eliminate duplicates Z: 29 37.223 2.040 0.954 0.757 0.964 0.643 CB 1.456 29 residues pruned to eliminate duplicates Z: 39 38.340 2.020 0.932 0.645 0.947 0.605 CB 1.469 39 residues pruned to eliminate duplicates Z: 28 37.729 2.074 0.893 0.731 1.000 0.630 CB 1.502 28 residues pruned to eliminate duplicates Z: 31 31.637 2.023 0.821 0.638 0.933 0.533 CB 1.476 31 residues pruned to eliminate duplicates Z: 37 35.508 2.025 0.756 0.640 0.972 0.556 CB 1.502 37 residues pruned to eliminate duplicates Z: 33 35.691 2.030 0.850 0.678 0.906 0.688 CB 1.574 33 residues pruned to eliminate duplicates Z: 17 13.526 1.837 0.763 0.639 0.875 0.750 CB 1.048 17 residues pruned to eliminate duplicates Z: 35 27.653 1.921 0.840 0.559 0.941 0.647 CB 1.346 35 residues pruned to eliminate duplicates Z: 17 26.794 1.993 0.846 0.888 1.000 0.625 CB 1.311 17 residues pruned to eliminate duplicates Z: 35 27.319 1.916 0.745 0.579 0.971 0.735 CB 1.339 35 residues pruned to eliminate duplicates Z: 17 27.472 1.987 0.865 0.901 0.938 0.625 CA 1.411 17 residues pruned to eliminate duplicates Z: 14 18.917 2.023 0.852 0.699 0.846 0.538 CB 1.381 14 residues pruned to eliminate duplicates Z: 27 24.847 1.918 0.789 0.643 0.962 0.423 CB 1.292 27 residues pruned to eliminate duplicates Z: 20 25.466 2.008 0.815 0.707 0.947 0.632 CB 1.402 20 residues pruned to eliminate duplicates Z: 35 24.170 1.904 0.643 0.533 0.941 0.618 CB 1.363 35 residues pruned to eliminate duplicates Z: 18 24.209 2.033 0.683 0.727 0.941 0.588 CA 1.485 18 residues pruned to eliminate duplicates Z: 24 27.386 1.968 0.807 0.719 0.913 0.609 CB 1.442 24 residues pruned to eliminate duplicates Z: 30 20.218 1.855 0.755 0.585 0.862 0.586 CB 1.233 30 residues pruned to eliminate duplicates Z: 12 7.658 1.903 0.196 0.353 0.909 0.545 CB 1.308 12 residues pruned to eliminate duplicates Z: 16 7.972 1.886 0.514 0.253 0.800 0.267 CB 1.197 16 residues pruned to eliminate duplicates Z: 19 10.806 1.946 0.588 0.408 0.833 0.444 CB 1.090 19 residues pruned to eliminate duplicates Z: 12 7.579 1.940 0.650 0.361 0.909 0.636 CB 0.912 12 residues pruned to eliminate duplicates Z: 10 12.698 2.077 0.811 0.411 0.889 0.556 CA 1.389 10 residues pruned to eliminate duplicates Z: 20 14.315 1.929 0.710 0.470 0.895 0.579 CB 1.147 20 residues pruned to eliminate duplicates Z: 52 34.977 1.986 0.789 0.545 0.902 0.412 CB 1.462 52 residues pruned to eliminate duplicates Z: 19 12.698 1.977 0.628 0.338 0.833 0.444 CB 1.332 19 residues pruned to eliminate duplicates Z: 43 34.867 2.037 0.964 0.604 0.881 0.524 CB 1.382 43 residues pruned to eliminate duplicates Z: 20 11.529 1.945 0.797 0.340 0.789 0.316 CB 1.141 20 residues pruned to eliminate duplicates Z: 52 28.699 1.926 0.769 0.471 0.863 0.529 CB 1.408 52 residues pruned to eliminate duplicates Z: 51 38.415 2.006 0.834 0.566 0.940 0.640 CB 1.474 51 residues pruned to eliminate duplicates Z: 18 15.836 1.962 0.780 0.479 0.941 0.412 CB 1.193 18 residues pruned to eliminate duplicates Z: 17 6.309 1.547 0.630 0.256 0.875 0.438 CB 0.946 17 residues pruned to eliminate duplicates Z: 44 36.714 2.049 0.676 0.622 0.977 0.674 CB 1.487 44 residues pruned to eliminate duplicates Z: 8 5.677 1.737 0.305 0.460 0.857 0.714 CB 1.151 8 residues pruned to eliminate duplicates Z: 8 7.510 1.877 0.358 0.470 0.857 0.429 CA 1.340 380 residues left after pruning, divided into chains as follows: A: 9 B: 25 C: 7 D: 6 E: 14 F: 16 G: 30 H: 17 I: 10 J: 41 K: 83 L: 30 M: 54 N: 38 CC for partial structure against native data = 29.87 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.589, Connect. = 0.698 for dens.mod. cycle 1 = 0.300, Contrast = 0.698, Connect. = 0.731 for dens.mod. cycle 2 = 0.300, Contrast = 0.825, Connect. = 0.761 for dens.mod. cycle 3 = 0.300, Contrast = 0.843, Connect. = 0.763 for dens.mod. cycle 4 = 0.300, Contrast = 0.859, Connect. = 0.766 for dens.mod. cycle 5 = 0.300, Contrast = 0.862, Connect. = 0.768 for dens.mod. cycle 6 = 0.300, Contrast = 0.867, Connect. = 0.770 for dens.mod. cycle 7 = 0.300, Contrast = 0.868, Connect. = 0.771 for dens.mod. cycle 8 = 0.300, Contrast = 0.869, Connect. = 0.772 for dens.mod. cycle 9 = 0.300, Contrast = 0.869, Connect. = 0.773 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2770 peaks > 0.5 sigma used to seed fragment search Space for about 948 unique residues taking solvent into account 590 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 30.419 2.118 0.695 0.867 1.000 0.778 CA 1.461 B: 16 28.148 2.083 0.825 0.883 0.933 0.533 CB 1.482 C: 17 22.743 1.987 0.882 0.812 0.938 0.812 CA 1.236 D: 15 20.099 2.112 0.643 0.452 0.929 0.571 N 1.751 6 residues pruned to eliminate duplicates E: 19 28.527 2.018 0.726 0.909 0.944 0.833 CB 1.450 F: 18 31.838 2.209 0.688 0.877 1.000 0.882 CA 1.504 18 residues pruned to eliminate duplicates G: 19 32.842 2.011 0.782 0.911 1.000 0.833 CB 1.531 19 residues pruned to eliminate duplicates H: 25 14.928 1.870 0.567 0.436 0.958 0.750 CB 1.160 I: 19 26.070 2.006 0.644 0.893 0.889 0.778 CB 1.505 19 residues pruned to eliminate duplicates J: 8 5.096 1.831 0.106 0.390 0.857 0.571 CB 1.247 K: 16 21.879 2.006 0.530 0.878 1.000 0.867 CA 1.335 L: 18 27.564 2.020 0.771 0.884 1.000 0.529 CB 1.350 18 residues pruned to eliminate duplicates M: 16 25.254 2.086 0.484 0.860 0.933 0.800 CA 1.659 16 residues pruned to eliminate duplicates N: 21 11.177 1.967 0.487 0.300 0.900 0.650 CB 1.188 21 residues pruned to eliminate duplicates O: 16 24.002 2.034 0.675 0.882 0.867 0.467 CB 1.518 16 residues pruned to eliminate duplicates P: 15 31.091 2.149 0.834 0.916 1.000 0.643 CB 1.489 15 residues pruned to eliminate duplicates Q: 14 20.487 2.032 0.375 0.867 1.000 0.846 CA 1.487 14 residues pruned to eliminate duplicates R: 14 13.562 1.847 0.690 0.492 0.846 0.538 CB 1.435 S: 15 29.480 2.205 0.882 0.890 0.929 0.714 CB 1.471 T: 18 14.915 1.995 0.409 0.458 0.941 0.588 CB 1.428 18 residues pruned to eliminate duplicates U: 18 31.264 2.181 0.641 0.883 1.000 0.824 CA 1.532 19 residues pruned to eliminate duplicates V: 16 24.803 2.054 0.538 0.909 0.933 0.800 CA 1.542 16 residues pruned to eliminate duplicates W: 23 11.197 1.851 0.533 0.305 0.773 0.455 CB 1.353 10 residues pruned to eliminate duplicates X: 15 23.235 2.193 0.549 0.891 0.929 0.929 CA 1.416 14 residues pruned to eliminate duplicates Y: 20 36.099 2.080 1.049 0.892 0.947 0.632 CB 1.474 18 residues pruned to eliminate duplicates Z: 9 5.815 1.807 0.480 0.402 0.625 0.375 O 1.364 Z: 15 23.301 2.025 0.420 0.862 1.000 0.786 CB 1.591 15 residues pruned to eliminate duplicates Z: 20 32.148 1.966 0.772 0.930 1.000 0.895 CA 1.481 19 residues pruned to eliminate duplicates Z: 8 10.710 1.786 0.734 0.725 0.714 0.571 CB 1.494 Z: 14 21.886 2.154 0.414 0.781 1.000 0.846 CB 1.556 15 residues pruned to eliminate duplicates Z: 19 26.334 1.969 0.502 0.869 1.000 0.556 CB 1.533 19 residues pruned to eliminate duplicates Z: 20 26.340 1.960 0.755 0.898 0.895 0.526 CB 1.404 20 residues pruned to eliminate duplicates Z: 9 11.201 1.721 0.567 0.794 0.875 0.750 CA 1.297 Z: 13 25.895 2.042 0.862 0.875 1.000 0.667 CB 1.429 17 residues pruned to eliminate duplicates Z: 15 24.374 2.042 0.608 0.866 1.000 0.857 CA 1.453 16 residues pruned to eliminate duplicates Z: 9 9.584 1.613 0.718 0.782 0.750 0.625 CB 1.272 9 residues pruned to eliminate duplicates Z: 19 28.751 2.066 0.631 0.838 1.000 0.722 CA 1.503 19 residues pruned to eliminate duplicates Z: 16 28.929 2.084 0.595 0.871 1.000 0.667 CB 1.639 17 residues pruned to eliminate duplicates Z: 17 28.106 2.088 0.748 0.878 0.938 0.812 CA 1.490 16 residues pruned to eliminate duplicates Z: 7 3.649 1.634 -0.193 0.702 0.833 0.667 CB 1.127 Z: 26 17.025 1.980 0.404 0.428 0.920 0.560 CA 1.434 9 residues pruned to eliminate duplicates Z: 16 32.195 2.091 0.767 0.920 1.000 0.867 CA 1.584 15 residues pruned to eliminate duplicates Z: 19 26.286 1.979 0.525 0.950 1.000 0.944 CB 1.415 Z: 17 28.035 1.956 0.645 0.878 1.000 0.750 CB 1.580 17 residues pruned to eliminate duplicates Z: 15 23.984 1.995 0.807 0.904 0.929 0.571 CB 1.364 15 residues pruned to eliminate duplicates Z: 14 10.369 1.732 0.136 0.873 0.846 0.846 CB 1.258 Z: 19 36.949 2.168 0.975 0.875 0.944 0.667 CA 1.566 20 residues pruned to eliminate duplicates Z: 19 27.695 2.153 0.507 0.887 1.000 0.944 CA 1.451 19 residues pruned to eliminate duplicates Z: 16 29.900 2.101 0.996 0.929 1.000 0.867 CB 1.288 17 residues pruned to eliminate duplicates Z: 19 32.257 2.092 0.805 0.877 1.000 0.722 CB 1.462 19 residues pruned to eliminate duplicates Z: 10 18.852 2.019 0.736 0.810 0.889 0.667 CB 1.539 10 residues pruned to eliminate duplicates Z: 16 24.952 2.124 0.774 0.901 1.000 1.000 CA 1.221 16 residues pruned to eliminate duplicates Z: 18 25.610 1.999 0.747 0.905 1.000 0.882 CB 1.266 19 residues pruned to eliminate duplicates Z: 12 10.949 2.068 0.353 0.428 0.909 0.455 CB 1.398 12 residues pruned to eliminate duplicates Z: 18 24.683 1.988 0.765 0.841 0.941 0.588 CA 1.352 13 residues pruned to eliminate duplicates Z: 18 41.238 2.180 1.143 0.927 1.000 0.588 CB 1.501 19 residues pruned to eliminate duplicates Z: 19 44.679 2.160 1.160 0.919 1.000 0.778 CA 1.590 18 residues pruned to eliminate duplicates Z: 17 12.138 2.031 0.313 0.358 1.000 0.812 CB 1.326 17 residues pruned to eliminate duplicates Z: 8 14.631 1.913 0.682 0.850 1.000 0.857 CA 1.274 8 residues pruned to eliminate duplicates Z: 16 27.491 2.109 1.057 0.850 0.933 0.533 CA 1.299 16 residues pruned to eliminate duplicates Z: 15 13.163 1.936 0.514 0.388 0.929 0.571 CB 1.456 16 residues pruned to eliminate duplicates Z: 25 27.047 2.096 0.649 0.540 0.958 0.542 CB 1.603 16 residues pruned to eliminate duplicates Z: 15 35.978 2.200 1.015 0.905 1.000 0.929 CB 1.545 15 residues pruned to eliminate duplicates Z: 8 5.997 1.859 0.412 0.490 0.714 0.571 CB 1.221 Z: 19 29.826 2.012 0.578 0.898 1.000 0.889 CA 1.584 19 residues pruned to eliminate duplicates Z: 54 37.759 2.077 0.652 0.584 0.925 0.679 CB 1.508 54 residues pruned to eliminate duplicates Z: 18 32.817 2.198 0.736 0.867 1.000 0.941 CB 1.526 18 residues pruned to eliminate duplicates Z: 16 25.949 2.103 0.796 0.819 0.933 0.800 CA 1.441 17 residues pruned to eliminate duplicates Z: 19 25.819 1.969 0.457 0.904 1.000 0.833 CB 1.512 19 residues pruned to eliminate duplicates Z: 27 32.458 2.071 0.792 0.716 0.962 0.846 CA 1.466 18 residues pruned to eliminate duplicates Z: 8 13.676 1.798 1.077 0.602 0.857 0.714 N 1.466 8 residues pruned to eliminate duplicates Z: 13 17.513 2.103 0.460 0.570 1.000 0.583 CA 1.539 13 residues pruned to eliminate duplicates Z: 11 17.693 1.961 0.787 0.884 0.900 0.800 CB 1.281 11 residues pruned to eliminate duplicates Z: 37 32.125 2.065 0.697 0.601 0.917 0.750 CA 1.514 27 residues pruned to eliminate duplicates Z: 17 26.633 2.069 0.907 0.874 0.938 0.562 CA 1.310 17 residues pruned to eliminate duplicates Z: 13 17.852 1.848 1.089 0.851 0.833 0.750 CB 1.186 14 residues pruned to eliminate duplicates Z: 16 21.320 2.085 0.346 0.930 1.000 1.000 CB 1.372 16 residues pruned to eliminate duplicates Z: 15 25.891 2.038 0.824 0.884 0.929 0.786 CA 1.448 14 residues pruned to eliminate duplicates Z: 20 32.477 1.974 0.737 0.914 1.000 0.789 CB 1.537 20 residues pruned to eliminate duplicates Z: 32 19.849 1.953 0.475 0.438 0.903 0.645 CB 1.461 24 residues pruned to eliminate duplicates Z: 7 8.177 1.669 0.609 0.742 1.000 1.000 CB 1.001 7 residues pruned to eliminate duplicates Z: 19 26.961 1.962 0.792 0.918 1.000 0.778 CB 1.275 18 residues pruned to eliminate duplicates Z: 7 7.754 1.786 0.277 0.872 1.000 0.833 CB 1.011 7 residues pruned to eliminate duplicates Z: 19 27.720 1.981 0.642 0.900 0.944 0.889 CB 1.520 19 residues pruned to eliminate duplicates Z: 19 30.832 2.059 1.127 0.824 0.889 0.389 CB 1.410 19 residues pruned to eliminate duplicates Z: 16 18.342 2.057 0.290 0.911 1.000 1.000 CA 1.265 16 residues pruned to eliminate duplicates Z: 37 37.633 2.087 0.716 0.643 0.972 0.667 CA 1.576 37 residues pruned to eliminate duplicates Z: 8 11.963 2.022 0.951 0.623 0.857 0.714 CB 1.191 Z: 20 11.611 1.934 0.479 0.407 0.842 0.526 CB 1.219 20 residues pruned to eliminate duplicates Z: 10 8.542 1.802 0.510 0.426 0.778 0.556 CA 1.453 Z: 8 7.280 1.531 0.579 0.805 0.714 0.714 CB 1.221 8 residues pruned to eliminate duplicates Z: 7 4.931 1.668 0.297 0.545 1.000 0.833 CB 0.890 Z: 18 26.547 2.014 0.642 0.920 1.000 0.882 CB 1.371 18 residues pruned to eliminate duplicates Z: 16 24.361 2.096 0.815 0.878 1.000 0.867 CA 1.200 16 residues pruned to eliminate duplicates Z: 7 5.670 1.702 0.727 0.485 0.667 0.333 N 1.199 Z: 7 5.645 1.674 0.798 0.416 0.667 0.500 CB 1.254 Z: 15 29.871 2.165 0.524 0.937 1.000 1.000 CB 1.683 15 residues pruned to eliminate duplicates Z: 18 28.316 2.212 0.474 0.863 1.000 0.882 CB 1.544 18 residues pruned to eliminate duplicates Z: 11 21.312 2.171 0.536 0.856 1.000 0.900 CA 1.491 11 residues pruned to eliminate duplicates Z: 22 22.908 2.086 0.886 0.408 0.952 0.619 CA 1.470 22 residues pruned to eliminate duplicates Z: 52 39.154 2.065 0.681 0.583 0.980 0.647 CB 1.488 52 residues pruned to eliminate duplicates Z: 6 9.215 1.959 0.595 0.430 1.000 0.600 CB 1.419 Z: 16 19.165 2.025 0.307 0.877 0.933 0.733 CB 1.455 16 residues pruned to eliminate duplicates Z: 15 33.117 2.183 0.808 0.932 0.929 0.786 CB 1.687 15 residues pruned to eliminate duplicates Z: 18 37.119 2.196 0.892 0.922 1.000 0.647 CA 1.524 18 residues pruned to eliminate duplicates Z: 30 19.074 1.924 0.415 0.481 0.966 0.690 CB 1.374 30 residues pruned to eliminate duplicates Z: 22 15.000 1.972 0.556 0.353 1.000 0.619 CB 1.251 23 residues pruned to eliminate duplicates Z: 14 6.049 1.671 0.398 0.351 0.692 0.615 CB 1.219 12 residues pruned to eliminate duplicates Z: 15 18.685 1.931 0.390 0.854 1.000 0.571 CA 1.374 15 residues pruned to eliminate duplicates Z: 15 34.878 2.199 0.978 0.855 1.000 0.786 CA 1.581 16 residues pruned to eliminate duplicates Z: 13 18.781 2.140 0.564 0.885 0.917 0.833 CB 1.276 14 residues pruned to eliminate duplicates Z: 17 24.338 2.103 0.742 0.820 0.875 0.562 CA 1.438 17 residues pruned to eliminate duplicates Z: 54 35.219 2.032 0.776 0.491 0.906 0.547 CB 1.493 67 residues pruned to eliminate duplicates Z: 7 6.321 1.722 0.472 0.476 0.833 0.500 N 1.253 7 residues pruned to eliminate duplicates Z: 9 4.264 1.740 0.060 0.357 0.875 0.500 CB 1.089 Z: 9 15.179 1.806 0.852 0.822 1.000 0.750 CA 1.213 9 residues pruned to eliminate duplicates Z: 19 16.165 1.863 0.230 0.922 1.000 0.833 CB 1.169 19 residues pruned to eliminate duplicates Z: 17 24.700 2.059 0.870 0.857 0.938 0.875 CA 1.261 17 residues pruned to eliminate duplicates Z: 19 29.381 2.069 0.728 0.865 1.000 0.667 CA 1.419 19 residues pruned to eliminate duplicates Z: 7 11.116 1.729 0.793 0.700 0.833 0.833 CA 1.464 Z: 18 10.721 2.007 0.304 0.367 0.941 0.647 CB 1.217 18 residues pruned to eliminate duplicates Z: 47 36.430 2.054 0.740 0.529 0.913 0.652 CA 1.599 47 residues pruned to eliminate duplicates Z: 14 17.792 1.759 0.726 0.890 1.000 0.923 CB 1.169 14 residues pruned to eliminate duplicates Z: 19 39.021 2.104 1.014 0.903 1.000 0.556 CA 1.547 19 residues pruned to eliminate duplicates Z: 24 15.474 1.850 0.631 0.438 0.913 0.522 CB 1.248 20 residues pruned to eliminate duplicates Z: 11 11.461 1.979 0.466 0.410 1.000 0.700 CB 1.373 11 residues pruned to eliminate duplicates Z: 53 33.599 2.001 0.749 0.547 0.904 0.635 CB 1.407 53 residues pruned to eliminate duplicates Z: 19 9.680 2.006 0.480 0.280 0.833 0.556 CB 1.182 Z: 15 22.070 2.062 0.368 0.912 1.000 0.714 CB 1.482 14 residues pruned to eliminate duplicates Z: 16 14.375 1.906 0.574 0.487 0.933 0.467 CB 1.342 13 residues pruned to eliminate duplicates Z: 7 4.062 1.658 0.218 0.466 0.667 0.500 N 1.274 7 residues pruned to eliminate duplicates Z: 22 9.827 1.787 0.357 0.275 0.905 0.333 CB 1.261 22 residues pruned to eliminate duplicates Z: 17 26.902 1.994 0.900 0.807 1.000 0.688 CB 1.358 17 residues pruned to eliminate duplicates Z: 38 32.552 2.055 0.676 0.601 0.919 0.703 CB 1.535 38 residues pruned to eliminate duplicates Z: 15 9.214 1.725 0.646 0.424 0.786 0.643 CB 1.195 5 residues pruned to eliminate duplicates Z: 47 44.139 2.111 0.718 0.639 1.000 0.674 CB 1.576 47 residues pruned to eliminate duplicates Z: 41 23.991 1.989 0.725 0.462 0.850 0.575 CB 1.352 31 residues pruned to eliminate duplicates Z: 39 33.487 2.046 0.632 0.615 0.947 0.711 CB 1.540 37 residues pruned to eliminate duplicates Z: 6 2.887 1.777 0.060 0.724 0.800 0.600 CB 0.700 5 residues pruned to eliminate duplicates Z: 20 20.055 1.948 0.480 0.752 0.947 0.737 CB 1.345 18 residues pruned to eliminate duplicates Z: 6 6.725 1.831 0.464 0.519 1.000 0.400 N 1.101 6 residues pruned to eliminate duplicates Z: 17 22.231 1.990 0.438 0.925 0.938 0.875 CB 1.454 17 residues pruned to eliminate duplicates Z: 20 10.591 1.825 0.581 0.340 0.684 0.474 CB 1.465 20 residues pruned to eliminate duplicates Z: 16 4.281 1.817 0.415 0.174 0.733 0.333 CB 0.869 16 residues pruned to eliminate duplicates Z: 16 31.538 2.043 0.806 0.888 1.000 0.600 CB 1.590 19 residues pruned to eliminate duplicates Z: 8 5.402 1.663 0.509 0.444 0.857 0.571 CB 1.005 Z: 14 12.314 1.652 0.692 0.736 0.769 0.615 CA 1.285 8 residues pruned to eliminate duplicates Z: 11 5.295 1.836 0.151 0.233 0.800 0.200 CB 1.352 8 residues pruned to eliminate duplicates Z: 9 12.491 1.735 0.687 0.776 0.875 0.750 CA 1.351 9 residues pruned to eliminate duplicates Z: 16 31.550 2.137 0.881 0.883 1.000 0.867 CA 1.466 16 residues pruned to eliminate duplicates Z: 13 19.936 1.831 0.664 0.867 1.000 0.667 CB 1.382 13 residues pruned to eliminate duplicates Z: 19 20.778 1.958 0.353 0.920 1.000 0.833 CB 1.302 19 residues pruned to eliminate duplicates Z: 18 26.699 1.988 0.979 0.904 0.882 0.588 CB 1.329 18 residues pruned to eliminate duplicates Z: 35 17.943 1.861 0.541 0.410 0.824 0.529 CB 1.432 35 residues pruned to eliminate duplicates Z: 21 21.591 1.990 0.947 0.514 0.950 0.450 CB 1.293 21 residues pruned to eliminate duplicates Z: 14 30.399 2.047 1.425 0.919 0.846 0.692 CB 1.415 17 residues pruned to eliminate duplicates Z: 17 10.767 2.013 0.774 0.295 0.812 0.438 CB 1.167 17 residues pruned to eliminate duplicates Z: 17 28.030 2.090 0.833 0.904 0.938 0.750 CA 1.390 17 residues pruned to eliminate duplicates Z: 37 30.813 2.007 0.711 0.538 0.944 0.556 CA 1.525 37 residues pruned to eliminate duplicates Z: 17 15.259 1.924 0.773 0.437 0.875 0.688 CB 1.363 17 residues pruned to eliminate duplicates Z: 18 29.698 1.991 0.833 0.912 0.941 0.706 CA 1.486 18 residues pruned to eliminate duplicates Z: 10 3.345 1.642 0.467 0.250 0.556 0.333 CB 1.110 Z: 27 13.964 1.801 0.462 0.392 0.923 0.538 CB 1.263 27 residues pruned to eliminate duplicates Z: 40 29.501 1.963 0.983 0.465 0.923 0.538 CB 1.362 32 residues pruned to eliminate duplicates Z: 25 26.804 2.111 0.740 0.482 1.000 0.583 CA 1.517 27 residues pruned to eliminate duplicates Z: 20 12.469 1.873 0.572 0.378 0.842 0.263 CB 1.314 20 residues pruned to eliminate duplicates Z: 7 4.614 1.743 0.526 0.391 0.667 0.333 CB 1.192 Z: 13 6.444 1.953 0.093 0.291 0.833 0.417 CB 1.323 13 residues pruned to eliminate duplicates Z: 19 29.148 2.001 0.629 0.895 1.000 0.556 CB 1.511 19 residues pruned to eliminate duplicates Z: 8 8.810 1.884 0.426 0.546 1.000 0.714 CB 1.185 8 residues pruned to eliminate duplicates Z: 14 7.345 1.728 0.464 0.303 0.692 0.385 CB 1.450 13 residues pruned to eliminate duplicates Z: 18 27.088 2.012 0.633 0.894 0.941 0.765 CB 1.524 17 residues pruned to eliminate duplicates Z: 47 36.218 2.098 0.571 0.590 0.935 0.609 CB 1.590 47 residues pruned to eliminate duplicates Z: 14 17.702 1.872 0.742 0.681 1.000 0.769 CB 1.274 10 residues pruned to eliminate duplicates Z: 23 23.711 1.982 0.598 0.744 0.909 0.636 CB 1.411 23 residues pruned to eliminate duplicates Z: 7 8.890 1.849 1.070 0.853 1.000 0.833 CB 0.701 Z: 16 18.790 1.979 0.320 0.856 1.000 0.800 CA 1.370 16 residues pruned to eliminate duplicates Z: 7 7.410 1.656 0.045 0.747 1.000 0.833 CB 1.402 Z: 45 29.677 2.081 0.534 0.572 0.886 0.727 CB 1.475 45 residues pruned to eliminate duplicates Z: 47 24.788 1.967 0.744 0.432 0.804 0.543 CB 1.421 47 residues pruned to eliminate duplicates Z: 17 10.360 1.775 0.306 0.413 0.875 0.500 CB 1.399 9 residues pruned to eliminate duplicates Z: 14 11.879 1.825 0.899 0.519 0.692 0.462 CB 1.347 14 residues pruned to eliminate duplicates Z: 13 21.169 1.849 0.691 0.838 1.000 0.667 CB 1.461 13 residues pruned to eliminate duplicates Z: 29 20.456 1.903 0.470 0.469 0.929 0.679 CB 1.536 29 residues pruned to eliminate duplicates Z: 6 7.554 1.418 0.799 0.874 1.000 1.000 CA 0.964 6 residues pruned to eliminate duplicates Z: 10 5.355 1.898 0.604 0.867 1.000 0.778 CB 0.429 Z: 18 27.546 1.998 0.517 0.924 1.000 0.882 CA 1.549 18 residues pruned to eliminate duplicates 6 1.829 1.138 0.107 0.469 0.800 0.400 CA 0.837 ? Z: 15 12.090 1.949 0.298 0.379 1.000 0.714 CB 1.453 15 residues pruned to eliminate duplicates Z: 9 5.439 1.618 0.340 0.360 0.875 0.375 N 1.179 7 residues pruned to eliminate duplicates Z: 16 27.987 2.102 0.778 0.894 1.000 0.800 CA 1.387 16 residues pruned to eliminate duplicates Z: 8 5.892 1.715 0.713 0.466 0.857 0.714 CB 0.915 Z: 14 21.044 2.106 0.545 0.917 0.923 0.846 CB 1.371 14 residues pruned to eliminate duplicates Z: 8 6.990 1.590 0.620 0.445 0.857 0.714 CA 1.267 Z: 50 38.742 2.071 0.672 0.599 0.939 0.735 CB 1.549 50 residues pruned to eliminate duplicates Z: 7 5.573 1.748 1.029 0.391 0.833 0.833 CB 0.864 7 residues pruned to eliminate duplicates Z: 7 4.682 1.558 0.388 0.598 0.833 0.500 CB 0.966 7 residues pruned to eliminate duplicates Z: 7 4.509 1.441 0.344 0.515 0.833 0.667 N 1.124 Z: 8 5.799 1.517 0.464 0.714 0.857 0.714 C 0.949 8 residues pruned to eliminate duplicates Z: 7 7.585 1.638 0.333 0.667 0.833 0.833 CA 1.458 Z: 9 11.869 1.883 0.923 0.594 0.875 0.625 CB 1.211 9 residues pruned to eliminate duplicates Z: 19 36.585 2.076 1.012 0.924 1.000 0.833 CA 1.450 19 residues pruned to eliminate duplicates Z: 6 6.874 1.915 -0.080 0.826 1.000 1.000 CB 1.317 Z: 9 4.984 1.874 0.289 0.490 0.875 0.500 CB 0.842 11 residues pruned to eliminate duplicates Z: 16 15.566 1.879 0.652 0.756 0.800 0.733 CA 1.289 16 residues pruned to eliminate duplicates Z: 13 23.054 1.807 0.872 0.875 1.000 0.667 CA 1.431 13 residues pruned to eliminate duplicates Z: 20 27.860 1.926 0.681 0.915 1.000 0.789 CB 1.395 20 residues pruned to eliminate duplicates Z: 6 3.246 1.942 0.084 0.304 0.800 0.400 CB 1.073 6 residues pruned to eliminate duplicates Z: 9 4.232 1.750 0.189 0.525 0.625 0.625 CB 1.123 Z: 9 2.710 1.596 0.429 0.282 0.625 0.625 CB 0.860 Z: 31 23.721 2.019 0.535 0.627 0.900 0.800 CB 1.377 31 residues pruned to eliminate duplicates Z: 13 19.304 2.116 0.819 0.790 0.833 0.750 CA 1.346 13 residues pruned to eliminate duplicates Z: 8 6.508 1.842 0.201 0.616 0.857 0.714 CB 1.162 8 residues pruned to eliminate duplicates Z: 6 6.100 1.453 0.653 0.577 1.000 0.800 CA 1.055 Z: 6 3.102 1.555 -0.093 0.487 0.800 0.400 O 1.246 Z: 10 5.625 1.804 0.227 0.235 0.778 0.556 CB 1.481 6 residues pruned to eliminate duplicates Z: 17 21.323 1.755 0.884 0.845 1.000 0.562 CB 1.199 17 residues pruned to eliminate duplicates Z: 18 9.690 1.601 0.629 0.411 0.824 0.588 CB 1.201 25 residues pruned to eliminate duplicates Z: 8 8.055 1.498 0.872 0.734 1.000 0.714 CB 0.880 6 residues pruned to eliminate duplicates Z: 11 4.435 1.602 0.458 0.377 0.700 0.500 CB 0.979 Z: 25 19.433 1.847 0.838 0.631 0.833 0.583 CB 1.241 25 residues pruned to eliminate duplicates Z: 7 4.005 1.626 0.047 0.522 0.833 0.667 CB 1.128 7 residues pruned to eliminate duplicates Z: 11 8.083 1.782 0.673 0.401 0.800 0.500 CB 1.189 Z: 15 10.053 1.914 0.184 0.447 0.929 0.643 CB 1.348 15 residues pruned to eliminate duplicates Z: 21 23.188 1.991 0.631 0.563 1.000 0.700 CA 1.502 22 residues pruned to eliminate duplicates Z: 11 5.533 1.761 0.474 0.297 0.900 0.400 CB 0.940 Z: 53 41.848 2.051 0.832 0.622 0.923 0.615 CB 1.492 38 residues pruned to eliminate duplicates Z: 6 4.907 1.893 0.185 0.444 0.800 0.400 CB 1.296 6 residues pruned to eliminate duplicates Z: 13 17.913 2.070 0.639 0.597 0.917 0.833 CA 1.515 13 residues pruned to eliminate duplicates Z: 6 2.942 1.422 0.245 0.512 0.800 0.600 CB 0.918 6 residues pruned to eliminate duplicates Z: 48 33.910 1.958 0.773 0.594 0.894 0.596 CB 1.458 48 residues pruned to eliminate duplicates Z: 7 2.527 1.385 0.635 0.244 0.667 0.500 O 0.918 Z: 9 8.979 1.807 0.619 0.717 0.875 0.625 CA 1.018 9 residues pruned to eliminate duplicates Z: 38 35.138 2.062 0.717 0.654 0.919 0.703 CA 1.539 38 residues pruned to eliminate duplicates Z: 11 10.199 1.537 0.753 0.690 0.900 0.600 CA 1.118 11 residues pruned to eliminate duplicates Z: 20 25.426 2.018 0.673 0.810 0.947 0.632 CA 1.393 20 residues pruned to eliminate duplicates 8 1.804 1.267 0.325 0.308 0.714 0.429 N 0.703 ? Z: 11 12.489 2.000 0.354 0.881 1.000 0.700 CB 1.056 11 residues pruned to eliminate duplicates Z: 8 3.043 1.390 0.564 0.349 0.714 0.571 N 0.872 Z: 7 2.305 1.371 0.254 0.369 0.667 0.500 CB 0.945 7 residues pruned to eliminate duplicates Z: 16 23.769 2.096 0.708 0.741 0.933 0.733 CA 1.479 16 residues pruned to eliminate duplicates Z: 6 10.681 1.836 0.396 0.719 1.000 0.800 CA 1.529 Z: 44 31.844 2.018 0.689 0.612 0.907 0.558 CB 1.413 44 residues pruned to eliminate duplicates Z: 6 8.011 1.599 0.554 0.700 1.000 1.000 O 1.202 Z: 6 2.872 1.155 0.251 0.610 1.000 0.600 N 0.801 Z: 31 20.379 1.955 0.590 0.449 0.933 0.567 CB 1.350 31 residues pruned to eliminate duplicates Z: 6 8.096 2.103 0.535 0.520 0.800 0.200 CB 1.375 6 residues pruned to eliminate duplicates Z: 19 30.674 1.963 0.731 0.898 1.000 0.778 CB 1.521 19 residues pruned to eliminate duplicates Z: 8 11.490 1.697 0.748 0.578 1.000 0.714 CA 1.358 7 residues pruned to eliminate duplicates Z: 22 13.001 1.839 0.247 0.650 0.810 0.571 CB 1.330 22 residues pruned to eliminate duplicates Z: 51 28.138 2.031 0.568 0.501 0.840 0.560 CB 1.485 51 residues pruned to eliminate duplicates Z: 7 12.778 1.901 1.036 0.484 0.833 0.833 CA 1.644 7 residues pruned to eliminate duplicates Z: 9 3.166 1.593 0.611 0.206 0.750 0.250 C 0.824 Z: 6 4.028 1.402 0.767 0.646 1.000 0.600 C 0.634 Z: 24 15.135 2.064 0.242 0.479 0.913 0.783 CA 1.377 24 residues pruned to eliminate duplicates Z: 19 30.805 1.970 0.732 0.927 1.000 0.833 CB 1.492 19 residues pruned to eliminate duplicates Z: 17 19.718 1.962 0.905 0.813 0.875 0.625 CB 1.148 17 residues pruned to eliminate duplicates Z: 49 31.536 2.032 0.564 0.565 0.917 0.729 CB 1.468 49 residues pruned to eliminate duplicates Z: 6 5.303 1.715 0.625 0.462 0.800 0.600 N 1.105 Z: 8 5.283 1.786 0.559 0.302 0.714 0.286 CA 1.251 5 residues pruned to eliminate duplicates Z: 55 36.513 1.998 0.600 0.570 0.944 0.722 CB 1.538 53 residues pruned to eliminate duplicates Z: 9 2.458 1.365 0.540 0.291 0.625 0.375 CB 0.836 Z: 9 5.076 1.806 0.273 0.261 0.875 0.375 CB 1.172 23 residues pruned to eliminate duplicates Z: 18 18.163 1.742 0.854 0.550 0.941 0.706 CA 1.381 18 residues pruned to eliminate duplicates Z: 37 38.117 2.095 0.925 0.615 0.944 0.667 CA 1.495 38 residues pruned to eliminate duplicates Z: 40 31.400 2.000 0.694 0.566 0.897 0.744 CA 1.552 40 residues pruned to eliminate duplicates Z: 8 3.856 1.617 0.477 0.387 0.571 0.429 O 1.204 Z: 8 4.175 1.645 0.190 0.610 0.714 0.429 CB 1.018 Z: 9 16.314 2.066 0.985 0.673 1.000 0.750 CA 1.199 9 residues pruned to eliminate duplicates Z: 7 4.705 1.778 -0.021 0.553 0.833 0.667 CB 1.257 7 residues pruned to eliminate duplicates Z: 7 4.883 1.723 0.355 0.687 1.000 0.667 CB 0.719 4 residues pruned to eliminate duplicates Z: 6 3.063 1.408 -0.168 0.796 1.000 0.800 CB 0.902 Z: 16 13.934 1.889 0.201 0.589 0.933 0.800 N 1.561 16 residues pruned to eliminate duplicates Z: 7 3.719 1.349 0.273 0.675 0.833 0.667 CB 0.903 6 residues pruned to eliminate duplicates Z: 7 5.001 1.377 0.456 0.568 0.833 0.667 N 1.144 Z: 19 17.243 1.834 0.302 0.884 0.944 0.889 CA 1.302 19 residues pruned to eliminate duplicates Z: 27 18.630 1.872 0.430 0.635 0.923 0.654 CB 1.303 27 residues pruned to eliminate duplicates Z: 6 3.642 1.681 0.099 0.489 0.800 0.400 CB 1.115 Z: 42 35.613 2.037 0.672 0.615 0.951 0.756 CB 1.540 42 residues pruned to eliminate duplicates Z: 30 14.401 1.812 0.595 0.451 0.862 0.552 CB 1.129 36 residues pruned to eliminate duplicates Z: 9 8.609 1.572 0.725 0.601 0.875 0.750 CA 1.164 Z: 6 3.787 1.674 0.253 0.759 0.800 0.800 CB 0.801 6 residues pruned to eliminate duplicates Z: 6 4.380 1.616 -0.033 0.785 1.000 0.600 CB 0.975 6 residues pruned to eliminate duplicates Z: 9 11.128 1.854 0.523 0.626 0.875 0.625 CA 1.415 9 residues pruned to eliminate duplicates Z: 6 8.011 1.696 1.096 0.713 0.800 0.200 CA 1.039 5 residues pruned to eliminate duplicates Z: 10 3.620 1.737 0.516 0.229 0.667 0.333 CB 0.943 Z: 9 17.399 2.062 0.645 0.799 1.000 0.625 CB 1.397 9 residues pruned to eliminate duplicates Z: 8 11.142 1.850 0.287 0.758 1.000 0.714 CA 1.406 Z: 13 10.937 1.768 0.611 0.705 0.833 0.583 CB 1.104 13 residues pruned to eliminate duplicates 6 0.876 1.305 0.042 0.472 0.800 0.800 CB 0.370 ? Z: 17 24.465 1.987 0.662 0.900 1.000 0.812 CA 1.323 17 residues pruned to eliminate duplicates Z: 8 6.839 1.673 0.396 0.483 0.857 0.714 CB 1.313 8 residues pruned to eliminate duplicates Z: 20 12.878 1.862 0.476 0.428 1.000 0.632 CB 1.159 20 residues pruned to eliminate duplicates Z: 16 21.083 2.032 0.782 0.885 0.933 0.467 CB 1.163 16 residues pruned to eliminate duplicates Z: 15 10.111 1.603 0.452 0.581 0.929 0.643 CB 1.156 24 residues pruned to eliminate duplicates Z: 6 2.588 1.639 0.378 0.250 0.600 0.400 CB 1.138 Z: 56 41.040 2.040 0.740 0.549 0.945 0.673 CB 1.571 64 residues pruned to eliminate duplicates Z: 17 8.672 1.858 0.366 0.469 0.750 0.250 CB 1.176 17 residues pruned to eliminate duplicates Z: 9 6.029 1.705 0.831 0.520 0.750 0.625 N 0.892 7 1.127 1.420 0.618 0.187 0.500 0.333 CB 0.583 ? 6 1.602 1.286 0.553 0.293 0.600 0.400 O 0.754 ? Z: 38 29.352 2.016 0.588 0.635 0.919 0.730 CA 1.445 38 residues pruned to eliminate duplicates Z: 28 16.583 1.952 0.448 0.440 0.852 0.556 CA 1.410 24 residues pruned to eliminate duplicates Z: 17 10.671 1.666 0.519 0.508 0.812 0.562 CA 1.286 17 residues pruned to eliminate duplicates Z: 6 2.899 1.430 0.232 0.287 0.800 0.400 CA 1.169 Z: 6 5.388 1.611 0.440 0.741 0.800 0.800 CB 1.047 6 1.662 1.182 0.252 0.395 1.000 0.600 N 0.561 ? Z: 42 36.694 2.082 0.544 0.630 0.976 0.805 CA 1.616 42 residues pruned to eliminate duplicates Z: 9 4.659 1.701 0.440 0.147 0.875 0.250 CB 1.187 9 residues pruned to eliminate duplicates Z: 17 7.324 1.697 0.286 0.422 0.875 0.625 CB 1.040 17 residues pruned to eliminate duplicates Z: 6 2.135 1.658 0.947 0.299 0.600 0.400 CB 0.618 Z: 14 4.908 1.616 0.609 0.324 0.692 0.615 CB 0.918 Z: 12 8.224 1.898 0.446 0.311 0.909 0.455 CB 1.226 12 residues pruned to eliminate duplicates Z: 21 10.056 1.778 0.434 0.341 0.850 0.600 CB 1.235 21 residues pruned to eliminate duplicates Z: 7 4.077 1.628 0.207 0.523 1.000 0.833 CB 0.828 Z: 8 6.634 1.515 0.638 0.789 0.857 0.714 CB 0.914 Z: 6 4.991 1.525 0.953 0.752 0.800 0.800 CB 0.748 Z: 6 5.129 1.902 0.286 0.299 0.800 0.200 N 1.468 Z: 18 23.101 2.066 0.762 0.818 1.000 0.824 CB 1.167 18 residues pruned to eliminate duplicates Z: 30 26.406 2.030 0.628 0.534 0.966 0.621 CB 1.486 30 residues pruned to eliminate duplicates Z: 15 8.317 1.638 0.781 0.409 0.857 0.643 CB 0.978 15 residues pruned to eliminate duplicates 6 0.512 1.374 -0.058 0.353 0.800 0.400 CB 0.259 ? Z: 42 27.781 2.036 0.863 0.458 0.829 0.512 CB 1.440 42 residues pruned to eliminate duplicates Z: 12 3.659 1.610 0.450 0.296 0.636 0.545 CB 0.932 10 residues pruned to eliminate duplicates Z: 26 19.285 1.833 0.646 0.598 0.880 0.680 CB 1.323 34 residues pruned to eliminate duplicates Z: 10 6.150 1.650 0.565 0.453 0.778 0.667 CB 1.071 8 residues pruned to eliminate duplicates Z: 24 14.287 1.902 0.716 0.438 0.783 0.435 CB 1.243 27 residues pruned to eliminate duplicates Z: 27 31.829 2.150 0.761 0.656 0.962 0.808 CA 1.484 27 residues pruned to eliminate duplicates Z: 6 3.131 1.340 0.908 0.475 0.800 0.400 CB 0.702 Z: 7 7.381 1.757 0.339 0.799 1.000 0.833 CB 0.986 7 residues pruned to eliminate duplicates Z: 12 5.174 1.671 0.172 0.264 0.818 0.273 N 1.275 12 residues pruned to eliminate duplicates Z: 6 5.428 1.611 0.156 0.687 0.800 0.800 CA 1.373 7 residues pruned to eliminate duplicates Z: 6 4.920 1.762 -0.178 0.755 1.000 0.800 CB 1.211 5 residues pruned to eliminate duplicates Z: 11 5.359 1.605 0.187 0.534 0.800 0.500 CB 1.076 11 residues pruned to eliminate duplicates Z: 7 8.852 1.535 0.446 0.804 1.000 0.833 CA 1.248 6 residues pruned to eliminate duplicates Z: 13 7.910 1.643 0.391 0.466 0.750 0.750 CB 1.379 8 residues pruned to eliminate duplicates Z: 15 35.295 2.123 0.852 0.946 1.000 0.857 CB 1.659 16 residues pruned to eliminate duplicates Z: 19 6.227 1.673 0.285 0.339 0.833 0.444 CB 0.977 17 residues pruned to eliminate duplicates Z: 8 2.229 1.506 0.479 0.210 0.571 0.286 N 0.932 Z: 9 2.973 1.417 0.087 0.397 0.750 0.625 CB 1.015 14 residues pruned to eliminate duplicates Z: 17 18.445 1.756 0.641 0.801 0.938 0.562 CB 1.312 17 residues pruned to eliminate duplicates Z: 15 15.574 1.985 0.537 0.437 1.000 0.571 CB 1.457 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 6.470 1.750 0.574 0.557 0.714 0.429 CB 1.176 8 residues pruned to eliminate duplicates Z: 6 4.985 1.526 0.840 0.298 0.800 0.600 N 1.243 Z: 6 3.695 1.189 1.202 0.338 1.000 0.800 N 0.754 5 residues pruned to eliminate duplicates Z: 7 5.371 1.612 0.384 0.375 1.000 0.500 CA 1.124 7 residues pruned to eliminate duplicates Z: 6 7.639 2.027 0.147 0.497 1.000 0.800 CB 1.474 6 residues pruned to eliminate duplicates Z: 20 10.759 1.876 0.264 0.435 0.895 0.526 CB 1.245 20 residues pruned to eliminate duplicates Z: 16 8.737 1.868 0.432 0.456 0.867 0.467 CB 1.018 16 residues pruned to eliminate duplicates Z: 16 11.136 1.846 0.492 0.524 0.867 0.667 CB 1.176 16 residues pruned to eliminate duplicates Z: 15 10.498 1.699 0.628 0.456 0.857 0.500 CB 1.238 15 residues pruned to eliminate duplicates Z: 13 9.566 1.783 0.595 0.571 0.917 0.667 CB 0.989 13 residues pruned to eliminate duplicates Z: 13 9.929 1.779 0.740 0.465 0.917 0.417 CB 1.047 13 residues pruned to eliminate duplicates Z: 6 9.655 1.937 0.234 0.745 1.000 0.600 CA 1.451 6 residues pruned to eliminate duplicates Z: 13 5.931 1.711 0.061 0.436 0.917 0.333 CB 1.099 13 residues pruned to eliminate duplicates Z: 7 10.972 1.836 0.884 0.449 1.000 0.500 CA 1.364 7 residues pruned to eliminate duplicates Z: 8 9.668 1.835 0.609 0.548 0.857 0.571 CB 1.378 8 residues pruned to eliminate duplicates Z: 17 11.541 1.702 0.726 0.506 0.938 0.438 CB 1.042 17 residues pruned to eliminate duplicates Z: 12 10.823 1.774 0.662 0.470 1.000 0.455 CB 1.142 12 residues pruned to eliminate duplicates Z: 9 10.171 1.809 0.695 0.486 0.875 0.625 CA 1.360 9 residues pruned to eliminate duplicates Z: 6 3.207 1.920 -0.262 0.322 1.000 0.200 CA 1.231 6 residues pruned to eliminate duplicates Z: 8 4.565 1.634 0.514 0.345 0.714 0.714 N 1.156 8 residues pruned to eliminate duplicates Z: 8 5.053 1.869 -0.068 0.583 0.857 0.571 CA 1.181 8 residues pruned to eliminate duplicates Z: 12 4.999 1.704 0.459 0.400 0.636 0.636 CB 1.059 12 residues pruned to eliminate duplicates Z: 8 6.691 1.675 0.508 0.566 0.857 0.571 CA 1.096 8 residues pruned to eliminate duplicates Z: 6 4.723 1.926 0.682 0.468 0.800 0.800 CB 0.842 6 residues pruned to eliminate duplicates Z: 7 6.534 1.822 0.689 0.568 0.833 0.667 CB 0.974 7 residues pruned to eliminate duplicates Z: 6 3.911 1.706 0.470 0.297 1.000 0.800 CB 0.875 6 residues pruned to eliminate duplicates Z: 7 5.851 1.704 0.580 0.504 1.000 0.667 CA 0.884 7 residues pruned to eliminate duplicates Z: 18 9.808 1.855 0.254 0.361 0.882 0.412 CB 1.346 19 residues pruned to eliminate duplicates Z: 10 10.226 1.826 0.398 0.605 1.000 0.667 CB 1.208 10 residues pruned to eliminate duplicates Z: 23 9.173 1.759 0.281 0.312 0.864 0.273 CB 1.237 19 residues pruned to eliminate duplicates Z: 9 10.047 1.707 0.592 0.545 0.875 0.375 CB 1.430 9 residues pruned to eliminate duplicates Z: 16 11.713 1.841 0.429 0.428 0.867 0.533 CB 1.429 16 residues pruned to eliminate duplicates Z: 14 9.076 1.844 0.394 0.424 0.846 0.538 CB 1.252 14 residues pruned to eliminate duplicates Z: 16 9.295 1.781 0.602 0.358 0.800 0.533 CB 1.226 16 residues pruned to eliminate duplicates Z: 16 9.077 1.812 0.654 0.323 0.800 0.600 CB 1.187 16 residues pruned to eliminate duplicates Z: 18 9.174 1.732 0.592 0.359 0.824 0.529 CB 1.140 18 residues pruned to eliminate duplicates Z: 16 11.412 1.781 0.667 0.417 0.867 0.467 CA 1.249 16 residues pruned to eliminate duplicates Z: 17 9.012 1.755 0.495 0.367 0.812 0.562 CB 1.218 17 residues pruned to eliminate duplicates Z: 17 8.937 1.801 0.333 0.372 0.875 0.500 CA 1.220 17 residues pruned to eliminate duplicates Z: 16 24.277 2.174 0.783 0.604 1.000 0.733 CA 1.464 16 residues pruned to eliminate duplicates Z: 14 26.055 2.173 1.006 0.692 0.846 0.615 CA 1.643 13 residues pruned to eliminate duplicates Z: 17 27.994 2.109 0.924 0.815 0.938 0.562 CB 1.399 16 residues pruned to eliminate duplicates Z: 13 26.498 2.111 0.920 0.867 1.000 0.833 CB 1.380 13 residues pruned to eliminate duplicates Z: 16 25.966 2.182 0.820 0.657 0.933 0.733 CA 1.564 16 residues pruned to eliminate duplicates Z: 17 26.409 2.160 0.963 0.725 0.812 0.562 CA 1.564 17 residues pruned to eliminate duplicates Z: 16 29.014 2.162 1.032 0.823 0.867 0.600 CA 1.487 17 residues pruned to eliminate duplicates Z: 15 23.797 2.146 0.620 0.778 1.000 0.643 CA 1.432 15 residues pruned to eliminate duplicates Z: 13 20.905 2.139 0.782 0.720 1.000 0.750 CA 1.298 13 residues pruned to eliminate duplicates Z: 16 33.269 2.252 0.959 0.759 1.000 0.467 CA 1.546 16 residues pruned to eliminate duplicates Z: 14 25.754 2.223 0.670 0.802 1.000 0.692 CA 1.478 14 residues pruned to eliminate duplicates Z: 15 25.009 2.180 0.815 0.760 0.857 0.500 CA 1.564 15 residues pruned to eliminate duplicates Z: 18 20.030 2.123 0.443 0.691 0.941 0.529 CB 1.415 18 residues pruned to eliminate duplicates Z: 16 28.444 2.179 0.802 0.757 0.933 0.533 CB 1.595 16 residues pruned to eliminate duplicates Z: 17 11.321 1.955 0.509 0.357 0.812 0.500 CB 1.377 17 residues pruned to eliminate duplicates Z: 20 12.334 1.942 0.800 0.364 0.842 0.316 CB 1.113 19 residues pruned to eliminate duplicates Z: 9 8.020 1.671 0.545 0.376 1.000 0.500 CB 1.253 12 residues pruned to eliminate duplicates Z: 6 6.798 1.566 0.622 0.515 1.000 0.600 CB 1.179 6 residues pruned to eliminate duplicates Z: 13 10.258 2.067 0.318 0.314 1.000 0.333 CB 1.335 13 residues pruned to eliminate duplicates Z: 19 12.722 2.032 0.414 0.399 1.000 0.444 CB 1.161 19 residues pruned to eliminate duplicates Z: 32 14.346 2.018 0.314 0.342 0.903 0.516 CB 1.278 44 residues pruned to eliminate duplicates Z: 6 4.408 1.319 0.556 0.642 1.000 0.400 C 0.841 6 residues pruned to eliminate duplicates Z: 29 16.361 2.032 0.416 0.358 0.964 0.536 CB 1.298 29 residues pruned to eliminate duplicates Z: 17 14.521 1.993 0.345 0.452 1.000 0.875 CB 1.422 17 residues pruned to eliminate duplicates Z: 7 2.655 1.383 0.445 0.346 0.833 0.167 CB 0.769 7 residues pruned to eliminate duplicates Z: 15 14.434 2.118 0.542 0.330 1.000 0.714 CB 1.423 15 residues pruned to eliminate duplicates Z: 16 10.266 1.979 0.291 0.295 0.933 0.533 CB 1.399 16 residues pruned to eliminate duplicates Z: 18 13.609 1.931 0.416 0.497 0.941 0.529 CB 1.286 18 residues pruned to eliminate duplicates Z: 12 10.761 2.019 0.226 0.495 0.909 0.636 CB 1.449 12 residues pruned to eliminate duplicates Z: 17 12.436 1.996 0.330 0.500 0.938 0.750 CB 1.249 17 residues pruned to eliminate duplicates Z: 11 16.032 2.224 0.371 0.494 1.000 0.500 CB 1.673 11 residues pruned to eliminate duplicates Z: 16 15.094 2.031 0.568 0.461 0.867 0.600 CB 1.470 21 residues pruned to eliminate duplicates Z: 7 7.350 1.654 0.628 0.441 1.000 0.667 CB 1.184 5 residues pruned to eliminate duplicates Z: 16 23.690 1.988 0.532 0.847 1.000 0.867 CA 1.491 16 residues pruned to eliminate duplicates Z: 15 25.758 2.065 0.730 0.784 1.000 0.714 CB 1.501 15 residues pruned to eliminate duplicates Z: 18 17.804 1.951 0.598 0.653 0.824 0.471 CB 1.458 18 residues pruned to eliminate duplicates Z: 16 15.849 1.936 0.808 0.681 0.733 0.400 CB 1.350 16 residues pruned to eliminate duplicates Z: 12 17.027 1.955 0.705 0.796 1.000 0.455 CB 1.188 12 residues pruned to eliminate duplicates Z: 27 17.286 1.808 0.634 0.556 0.846 0.423 CB 1.285 27 residues pruned to eliminate duplicates Z: 12 19.889 2.066 0.689 0.823 0.909 0.636 CB 1.429 12 residues pruned to eliminate duplicates Z: 24 19.464 1.873 0.649 0.585 0.870 0.478 CB 1.393 24 residues pruned to eliminate duplicates Z: 20 17.992 1.846 0.726 0.593 0.895 0.316 N 1.325 20 residues pruned to eliminate duplicates Z: 16 21.307 2.012 0.830 0.705 0.867 0.400 CB 1.431 16 residues pruned to eliminate duplicates Z: 16 20.765 1.956 0.701 0.742 0.867 0.533 CB 1.497 16 residues pruned to eliminate duplicates Z: 18 24.307 1.948 0.891 0.724 0.941 0.588 CB 1.389 18 residues pruned to eliminate duplicates Z: 26 19.964 1.817 0.781 0.529 0.920 0.640 CA 1.303 50 residues pruned to eliminate duplicates Z: 26 22.879 1.889 0.746 0.554 0.920 0.440 CB 1.431 Z: 6 6.510 1.705 0.687 0.346 1.000 0.200 N 1.196 6 residues pruned to eliminate duplicates Z: 11 7.872 1.957 0.578 0.190 0.900 0.400 CB 1.298 17 residues pruned to eliminate duplicates Z: 6 6.491 1.610 0.943 0.412 1.000 0.600 N 1.017 6 residues pruned to eliminate duplicates Z: 9 9.140 2.004 0.798 0.282 1.000 0.750 CB 1.147 10 residues pruned to eliminate duplicates Z: 13 17.293 1.882 0.385 0.877 1.000 0.750 CB 1.391 13 residues pruned to eliminate duplicates Z: 15 14.928 1.818 0.623 0.677 0.857 0.643 CB 1.340 13 residues pruned to eliminate duplicates Z: 15 19.652 1.649 0.813 0.879 1.000 0.786 CA 1.274 15 residues pruned to eliminate duplicates Z: 23 21.016 1.883 0.651 0.633 0.909 0.636 CA 1.399 23 residues pruned to eliminate duplicates Z: 18 11.100 1.628 0.503 0.560 0.882 0.471 CB 1.177 17 residues pruned to eliminate duplicates Z: 14 18.428 1.776 0.686 0.819 1.000 0.615 CA 1.294 14 residues pruned to eliminate duplicates Z: 15 13.733 1.838 0.438 0.685 0.857 0.714 CB 1.368 15 residues pruned to eliminate duplicates Z: 17 13.597 1.809 0.621 0.631 0.812 0.562 CB 1.261 17 residues pruned to eliminate duplicates Z: 24 17.009 1.716 0.764 0.562 0.826 0.478 CB 1.336 24 residues pruned to eliminate duplicates Z: 35 23.737 1.928 0.709 0.438 0.912 0.559 CA 1.445 35 residues pruned to eliminate duplicates Z: 24 17.076 1.901 0.805 0.485 0.783 0.565 CB 1.345 24 residues pruned to eliminate duplicates Z: 31 24.341 1.964 0.669 0.462 0.967 0.533 CA 1.459 57 residues pruned to eliminate duplicates Z: 6 2.842 1.470 0.782 0.245 0.600 0.400 N 1.086 Z: 6 4.393 1.867 0.536 0.280 0.800 0.600 CA 1.097 6 residues pruned to eliminate duplicates Z: 14 17.050 2.157 0.582 0.532 0.923 0.846 CA 1.455 14 residues pruned to eliminate duplicates Z: 17 21.383 2.123 0.653 0.543 1.000 0.750 CA 1.461 17 residues pruned to eliminate duplicates Z: 16 14.488 2.043 0.546 0.557 0.933 0.800 CA 1.201 16 residues pruned to eliminate duplicates Z: 32 18.155 1.911 0.530 0.393 0.839 0.484 CA 1.489 32 residues pruned to eliminate duplicates Z: 15 19.243 2.097 0.718 0.535 0.929 0.786 CA 1.486 15 residues pruned to eliminate duplicates Z: 19 15.712 2.041 0.420 0.457 0.944 0.667 CA 1.414 19 residues pruned to eliminate duplicates Z: 28 19.862 1.943 0.500 0.461 0.963 0.556 CA 1.418 28 residues pruned to eliminate duplicates Z: 15 17.623 2.140 0.770 0.478 0.857 0.714 CA 1.483 15 residues pruned to eliminate duplicates Z: 22 23.938 2.026 0.729 0.527 1.000 0.762 CA 1.452 23 residues pruned to eliminate duplicates Z: 13 13.862 1.822 0.528 0.713 1.000 0.750 CA 1.185 13 residues pruned to eliminate duplicates Z: 32 24.630 1.950 0.680 0.488 0.935 0.581 CB 1.462 38 residues pruned to eliminate duplicates Z: 23 21.142 1.982 0.599 0.520 1.000 0.727 CA 1.394 23 residues pruned to eliminate duplicates Z: 22 22.830 2.010 0.675 0.518 0.952 0.714 CA 1.526 22 residues pruned to eliminate duplicates Z: 32 22.941 1.987 0.642 0.458 0.935 0.581 CA 1.409 32 residues pruned to eliminate duplicates Z: 24 19.370 1.934 0.609 0.532 0.957 0.565 CA 1.315 24 residues pruned to eliminate duplicates Z: 21 20.464 2.042 0.583 0.511 0.950 0.750 CA 1.474 21 residues pruned to eliminate duplicates Z: 21 20.356 1.996 0.709 0.515 0.950 0.650 CA 1.384 21 residues pruned to eliminate duplicates Z: 10 8.974 2.005 0.586 0.355 0.889 0.556 CA 1.237 10 residues pruned to eliminate duplicates Z: 11 6.989 1.938 0.753 0.283 0.700 0.300 CA 1.187 11 residues pruned to eliminate duplicates Z: 56 37.889 2.037 0.699 0.590 0.964 0.655 CB 1.405 56 residues pruned to eliminate duplicates Z: 38 34.832 2.085 0.702 0.627 0.946 0.757 CA 1.514 38 residues pruned to eliminate duplicates Z: 36 34.652 2.066 0.799 0.583 0.971 0.657 CA 1.498 36 residues pruned to eliminate duplicates Z: 9 13.360 2.101 0.659 0.426 1.000 0.625 CA 1.463 9 residues pruned to eliminate duplicates Z: 38 38.082 2.105 0.791 0.636 0.919 0.703 CA 1.592 38 residues pruned to eliminate duplicates Z: 36 30.345 2.093 0.590 0.609 0.943 0.686 CA 1.475 36 residues pruned to eliminate duplicates Z: 36 43.289 2.126 0.843 0.658 1.000 0.714 CB 1.613 36 residues pruned to eliminate duplicates Z: 41 38.102 2.089 0.785 0.623 0.950 0.650 CB 1.514 41 residues pruned to eliminate duplicates Z: 37 39.496 2.122 0.765 0.643 0.972 0.667 CA 1.582 39 residues pruned to eliminate duplicates Z: 6 3.448 1.430 1.111 0.441 1.000 0.600 CA 0.543 6 residues pruned to eliminate duplicates Z: 39 39.738 2.070 0.820 0.632 0.974 0.737 CB 1.551 36 residues pruned to eliminate duplicates Z: 6 3.242 1.572 0.330 0.415 1.000 0.600 CA 0.758 6 residues pruned to eliminate duplicates Z: 40 36.942 2.079 0.748 0.596 0.923 0.718 CB 1.608 40 residues pruned to eliminate duplicates Z: 56 38.640 2.064 0.640 0.586 0.964 0.636 CB 1.471 56 residues pruned to eliminate duplicates Z: 37 33.298 2.078 0.632 0.624 0.972 0.833 CA 1.498 37 residues pruned to eliminate duplicates Z: 39 35.920 2.070 0.700 0.638 0.921 0.684 CA 1.580 39 residues pruned to eliminate duplicates Z: 38 35.800 2.076 0.819 0.575 0.946 0.622 CA 1.532 38 residues pruned to eliminate duplicates Z: 37 40.546 2.101 0.798 0.675 1.000 0.611 CA 1.522 40 residues pruned to eliminate duplicates Z: 19 27.157 1.991 0.497 0.914 1.000 0.833 CB 1.518 19 residues pruned to eliminate duplicates Z: 40 37.068 2.047 0.859 0.603 0.923 0.667 CA 1.532 40 residues pruned to eliminate duplicates Z: 55 32.250 2.006 0.617 0.571 0.907 0.630 CB 1.391 55 residues pruned to eliminate duplicates Z: 37 40.375 2.115 0.872 0.657 0.917 0.611 CA 1.603 37 residues pruned to eliminate duplicates Z: 37 37.457 2.093 0.857 0.622 0.917 0.722 CB 1.562 37 residues pruned to eliminate duplicates Z: 33 28.124 2.052 0.714 0.560 0.906 0.625 CA 1.471 33 residues pruned to eliminate duplicates Z: 19 29.599 1.982 0.799 0.911 0.944 0.556 CB 1.468 19 residues pruned to eliminate duplicates Z: 36 31.898 2.045 0.842 0.543 0.857 0.543 CA 1.601 36 residues pruned to eliminate duplicates Z: 34 26.762 1.990 0.782 0.485 0.848 0.424 CB 1.572 34 residues pruned to eliminate duplicates Z: 38 38.111 2.030 0.960 0.618 0.919 0.568 CB 1.533 38 residues pruned to eliminate duplicates Z: 37 41.661 2.108 0.938 0.635 0.972 0.667 CB 1.540 37 residues pruned to eliminate duplicates Z: 38 41.048 2.074 0.952 0.639 0.973 0.649 CB 1.504 38 residues pruned to eliminate duplicates Z: 49 37.908 2.026 0.864 0.533 0.938 0.542 CB 1.496 49 residues pruned to eliminate duplicates Z: 34 29.222 2.040 0.670 0.592 0.939 0.576 CB 1.456 34 residues pruned to eliminate duplicates Z: 53 33.794 2.026 0.823 0.472 0.885 0.519 CB 1.476 53 residues pruned to eliminate duplicates Z: 24 9.585 1.871 0.493 0.348 0.739 0.261 CB 1.142 24 residues pruned to eliminate duplicates Z: 11 9.962 2.003 0.344 0.343 1.000 0.500 CB 1.389 11 residues pruned to eliminate duplicates Z: 19 14.343 1.959 0.596 0.429 0.889 0.500 CB 1.309 19 residues pruned to eliminate duplicates Z: 20 11.058 1.973 0.500 0.374 0.842 0.421 CB 1.165 20 residues pruned to eliminate duplicates Z: 18 17.235 2.006 0.750 0.476 0.941 0.412 CB 1.296 18 residues pruned to eliminate duplicates Z: 69 30.966 1.961 0.626 0.477 0.853 0.544 CB 1.414 69 residues pruned to eliminate duplicates Z: 53 39.367 2.099 0.736 0.598 0.904 0.538 CB 1.509 53 residues pruned to eliminate duplicates Z: 19 15.075 1.963 0.673 0.367 0.889 0.389 CB 1.403 19 residues pruned to eliminate duplicates Z: 21 12.027 1.947 0.384 0.309 0.900 0.450 CB 1.371 21 residues pruned to eliminate duplicates Z: 53 33.230 2.013 0.789 0.495 0.885 0.519 CB 1.453 53 residues pruned to eliminate duplicates Z: 53 40.723 2.067 0.876 0.547 0.923 0.538 CB 1.507 53 residues pruned to eliminate duplicates Z: 19 13.577 1.995 0.476 0.341 0.889 0.389 CB 1.454 19 residues pruned to eliminate duplicates Z: 53 38.506 2.016 0.753 0.543 0.923 0.635 CB 1.569 45 residues pruned to eliminate duplicates Z: 8 11.862 1.816 0.488 0.702 1.000 0.429 CA 1.380 8 residues pruned to eliminate duplicates Z: 25 12.116 1.864 0.502 0.377 0.875 0.375 CB 1.151 25 residues pruned to eliminate duplicates Z: 12 6.943 1.921 0.596 0.415 0.818 0.364 CB 0.913 12 residues pruned to eliminate duplicates Z: 22 14.958 1.916 0.669 0.354 0.857 0.429 CB 1.394 18 residues pruned to eliminate duplicates Z: 6 2.599 1.504 0.661 0.294 0.600 0.400 CB 0.977 6 residues pruned to eliminate duplicates Z: 22 22.346 1.935 0.540 0.834 0.952 0.810 CB 1.288 19 residues pruned to eliminate duplicates Z: 18 22.990 2.000 0.594 0.914 0.941 0.882 CB 1.314 18 residues pruned to eliminate duplicates Z: 29 18.529 2.004 0.617 0.603 0.786 0.607 CB 1.246 29 residues pruned to eliminate duplicates Z: 17 22.067 2.072 0.304 0.905 1.000 0.812 CB 1.453 17 residues pruned to eliminate duplicates Z: 26 23.595 1.946 0.817 0.615 0.880 0.560 CB 1.361 31 residues pruned to eliminate duplicates Z: 15 21.828 2.092 0.564 0.871 0.929 0.714 CB 1.400 15 residues pruned to eliminate duplicates Z: 16 27.876 2.144 0.911 0.850 1.000 0.667 CB 1.301 16 residues pruned to eliminate duplicates Z: 75 39.194 2.006 0.807 0.490 0.892 0.595 CB 1.423 41 residues pruned to eliminate duplicates Z: 16 25.476 1.981 0.880 0.910 1.000 0.667 CB 1.253 16 residues pruned to eliminate duplicates Z: 41 27.275 2.013 0.797 0.504 0.925 0.475 CB 1.284 41 residues pruned to eliminate duplicates Z: 30 23.811 2.061 0.779 0.560 0.897 0.517 CB 1.269 31 residues pruned to eliminate duplicates Z: 18 29.476 2.028 0.990 0.870 0.941 0.647 CB 1.373 18 residues pruned to eliminate duplicates Z: 36 23.475 1.956 0.815 0.576 0.886 0.543 CB 1.173 36 residues pruned to eliminate duplicates Z: 36 26.929 2.006 0.910 0.600 0.914 0.486 CB 1.181 60 residues pruned to eliminate duplicates Z: 27 25.173 1.979 0.930 0.615 0.962 0.500 CB 1.206 Z: 21 22.410 1.960 0.866 0.797 0.850 0.550 CB 1.242 18 residues pruned to eliminate duplicates Z: 17 28.890 2.029 0.770 0.872 1.000 0.875 CB 1.466 17 residues pruned to eliminate duplicates Z: 48 24.555 1.968 0.631 0.464 0.915 0.468 CB 1.266 78 residues pruned to eliminate duplicates Z: 32 21.022 1.940 0.663 0.609 0.839 0.677 CB 1.258 6 residues pruned to eliminate duplicates Z: 6 4.960 1.646 0.265 0.543 1.000 0.200 CB 1.021 6 residues pruned to eliminate duplicates Z: 8 10.220 1.898 0.986 0.564 0.857 0.571 CB 1.124 8 residues pruned to eliminate duplicates Z: 8 10.902 1.901 0.661 0.498 0.857 0.714 CB 1.526 8 residues pruned to eliminate duplicates Z: 15 23.741 2.046 0.581 0.857 0.929 0.643 CA 1.557 15 residues pruned to eliminate duplicates Z: 18 20.619 2.085 0.371 0.760 0.882 0.706 CB 1.574 18 residues pruned to eliminate duplicates Z: 18 21.616 1.998 0.520 0.781 0.941 0.765 CB 1.432 18 residues pruned to eliminate duplicates Z: 17 25.802 2.125 0.689 0.825 0.875 0.875 CB 1.551 17 residues pruned to eliminate duplicates Z: 26 22.675 2.003 0.607 0.652 0.920 0.600 CB 1.329 38 residues pruned to eliminate duplicates Z: 16 30.694 2.002 0.868 0.935 1.000 0.867 CB 1.477 16 residues pruned to eliminate duplicates Z: 16 30.656 2.159 0.776 0.866 0.933 0.800 CB 1.619 16 residues pruned to eliminate duplicates Z: 24 23.743 1.931 0.907 0.661 0.870 0.652 CB 1.332 24 residues pruned to eliminate duplicates Z: 46 43.489 2.050 0.988 0.686 0.956 0.600 CB 1.404 50 residues pruned to eliminate duplicates Z: 15 31.044 2.151 0.813 0.908 0.929 0.857 CB 1.628 15 residues pruned to eliminate duplicates Z: 57 40.181 2.063 0.802 0.597 0.929 0.589 CB 1.418 60 residues pruned to eliminate duplicates Z: 17 29.585 1.979 0.967 0.898 0.938 0.688 CA 1.450 17 residues pruned to eliminate duplicates Z: 18 28.514 1.976 0.889 0.816 0.941 0.824 CA 1.496 18 residues pruned to eliminate duplicates Z: 18 27.991 2.058 0.905 0.768 0.941 0.765 CB 1.451 18 residues pruned to eliminate duplicates Z: 33 23.890 1.994 0.596 0.559 0.812 0.500 CB 1.542 59 residues pruned to eliminate duplicates Z: 6 5.702 1.831 0.481 0.418 1.000 0.800 CA 1.024 6 residues pruned to eliminate duplicates Z: 11 6.754 1.968 0.269 0.328 0.800 0.300 CB 1.292 11 residues pruned to eliminate duplicates Z: 35 15.326 1.843 0.468 0.367 0.882 0.559 CB 1.270 34 residues pruned to eliminate duplicates Z: 7 10.355 1.886 0.427 0.626 1.000 1.000 CB 1.395 7 residues pruned to eliminate duplicates Z: 12 12.339 1.933 0.459 0.471 0.909 0.727 CB 1.495 12 residues pruned to eliminate duplicates Z: 9 4.204 1.760 0.565 0.262 0.500 0.250 CB 1.417 9 residues pruned to eliminate duplicates Z: 11 9.960 1.888 0.788 0.333 0.800 0.400 CB 1.399 11 residues pruned to eliminate duplicates Z: 12 15.388 1.823 0.785 0.504 1.000 0.455 CB 1.419 12 residues pruned to eliminate duplicates Z: 47 33.282 2.035 0.604 0.578 0.957 0.652 CB 1.457 47 residues pruned to eliminate duplicates Z: 47 36.106 2.115 0.558 0.590 0.935 0.696 CB 1.585 47 residues pruned to eliminate duplicates Z: 31 29.777 2.091 0.520 0.589 1.000 0.633 CB 1.571 31 residues pruned to eliminate duplicates Z: 47 39.747 2.105 0.612 0.615 0.978 0.761 CB 1.583 47 residues pruned to eliminate duplicates Z: 46 31.889 2.083 0.432 0.586 0.933 0.667 CB 1.572 46 residues pruned to eliminate duplicates Z: 52 35.749 2.054 0.612 0.589 0.922 0.706 CB 1.506 52 residues pruned to eliminate duplicates Z: 23 29.457 2.117 0.684 0.548 1.000 0.636 CB 1.681 23 residues pruned to eliminate duplicates Z: 47 40.474 2.103 0.674 0.622 0.935 0.717 CB 1.616 47 residues pruned to eliminate duplicates Z: 25 25.118 2.062 0.591 0.565 0.917 0.708 CB 1.601 25 residues pruned to eliminate duplicates Z: 30 24.640 2.040 0.466 0.583 0.966 0.655 CB 1.463 30 residues pruned to eliminate duplicates Z: 44 24.085 1.980 0.525 0.484 0.884 0.651 CB 1.399 44 residues pruned to eliminate duplicates Z: 54 34.368 2.029 0.677 0.601 0.943 0.717 CB 1.336 54 residues pruned to eliminate duplicates Z: 52 34.143 2.028 0.559 0.574 0.961 0.706 CB 1.465 52 residues pruned to eliminate duplicates Z: 39 28.364 2.016 0.726 0.455 0.947 0.632 CB 1.461 39 residues pruned to eliminate duplicates Z: 25 21.146 1.997 0.609 0.531 0.875 0.667 CB 1.490 25 residues pruned to eliminate duplicates Z: 46 31.425 2.051 0.597 0.572 0.911 0.711 CB 1.464 46 residues pruned to eliminate duplicates Z: 48 37.200 2.101 0.650 0.585 0.936 0.681 CB 1.541 48 residues pruned to eliminate duplicates Z: 40 24.534 2.029 0.567 0.498 0.872 0.641 CB 1.420 40 residues pruned to eliminate duplicates Z: 26 24.676 2.031 0.606 0.487 0.960 0.640 CB 1.597 26 residues pruned to eliminate duplicates Z: 41 40.865 2.149 0.629 0.653 0.975 0.750 CB 1.642 41 residues pruned to eliminate duplicates Z: 30 32.443 2.092 0.683 0.684 0.897 0.690 CA 1.612 30 residues pruned to eliminate duplicates Z: 47 38.413 2.074 0.656 0.621 0.935 0.587 CB 1.574 47 residues pruned to eliminate duplicates Z: 35 42.888 2.217 0.695 0.656 0.971 0.647 CA 1.744 35 residues pruned to eliminate duplicates Z: 46 38.782 2.130 0.635 0.610 0.956 0.689 CB 1.565 46 residues pruned to eliminate duplicates Z: 55 42.921 2.029 0.759 0.616 0.981 0.685 CB 1.494 69 residues pruned to eliminate duplicates Z: 19 35.499 2.126 0.912 0.887 1.000 0.833 CB 1.484 19 residues pruned to eliminate duplicates Z: 45 35.335 2.076 0.655 0.594 0.909 0.705 CB 1.559 45 residues pruned to eliminate duplicates Z: 48 39.764 2.054 0.739 0.583 0.957 0.596 CB 1.566 48 residues pruned to eliminate duplicates Z: 52 40.107 2.037 0.749 0.571 0.961 0.647 CB 1.532 52 residues pruned to eliminate duplicates Z: 35 34.536 2.142 0.901 0.569 0.882 0.676 CB 1.542 35 residues pruned to eliminate duplicates Z: 49 39.060 2.067 0.765 0.596 0.917 0.625 CB 1.538 49 residues pruned to eliminate duplicates Z: 36 44.839 2.181 0.863 0.662 0.943 0.829 CA 1.703 36 residues pruned to eliminate duplicates Z: 19 40.916 2.121 1.145 0.879 1.000 0.611 CA 1.537 19 residues pruned to eliminate duplicates Z: 29 36.306 2.154 0.939 0.646 0.893 0.536 CB 1.606 29 residues pruned to eliminate duplicates Z: 58 35.557 2.037 0.739 0.513 0.912 0.526 CB 1.440 89 residues pruned to eliminate duplicates Z: 48 35.325 2.022 0.773 0.557 0.915 0.660 CB 1.486 48 residues pruned to eliminate duplicates Z: 47 42.273 2.113 0.702 0.612 0.978 0.565 CB 1.593 47 residues pruned to eliminate duplicates Z: 46 38.672 2.103 0.717 0.607 0.933 0.667 CB 1.544 46 residues pruned to eliminate duplicates Z: 55 35.655 2.043 0.545 0.584 0.963 0.630 CB 1.474 55 residues pruned to eliminate duplicates Z: 53 32.650 2.085 0.584 0.545 0.904 0.615 CB 1.452 53 residues pruned to eliminate duplicates Z: 48 39.126 2.082 0.671 0.613 0.936 0.702 CB 1.574 48 residues pruned to eliminate duplicates Z: 77 36.887 2.012 0.585 0.508 0.934 0.566 CB 1.409 62 residues pruned to eliminate duplicates Z: 6 6.070 1.720 0.755 0.298 0.800 0.600 N 1.409 6 residues pruned to eliminate duplicates Z: 47 42.657 2.120 0.702 0.629 0.957 0.696 CB 1.615 47 residues pruned to eliminate duplicates Z: 6 8.856 1.586 0.962 0.461 1.000 1.000 CA 1.324 Z: 6 2.313 1.945 0.086 0.172 0.600 0.400 CB 1.215 6 residues pruned to eliminate duplicates Z: 37 29.176 2.094 0.674 0.527 0.917 0.583 CA 1.474 37 residues pruned to eliminate duplicates Z: 36 30.890 2.106 0.671 0.541 0.943 0.743 CB 1.512 36 residues pruned to eliminate duplicates Z: 52 36.568 2.074 0.643 0.598 0.941 0.706 CB 1.454 52 residues pruned to eliminate duplicates Z: 19 13.584 1.995 0.363 0.402 0.833 0.611 CB 1.567 20 residues pruned to eliminate duplicates Z: 19 30.081 2.093 0.990 0.799 1.000 0.833 CA 1.310 19 residues pruned to eliminate duplicates Z: 14 10.481 2.068 0.234 0.329 0.923 0.769 CB 1.489 14 residues pruned to eliminate duplicates Z: 40 32.439 2.065 0.749 0.534 0.974 0.538 CB 1.428 36 residues pruned to eliminate duplicates Z: 17 26.985 2.097 0.943 0.879 0.938 0.750 CA 1.280 17 residues pruned to eliminate duplicates Z: 35 30.631 2.130 0.705 0.510 0.941 0.735 CB 1.521 35 residues pruned to eliminate duplicates Z: 39 34.037 2.065 0.832 0.524 0.947 0.605 CA 1.504 40 residues pruned to eliminate duplicates Z: 16 34.451 2.135 1.120 0.935 1.000 0.867 CA 1.370 16 residues pruned to eliminate duplicates Z: 41 27.308 2.043 0.768 0.486 0.900 0.575 CB 1.347 41 residues pruned to eliminate duplicates Z: 32 30.247 2.084 0.862 0.534 0.903 0.581 CB 1.498 32 residues pruned to eliminate duplicates Z: 39 29.269 2.054 0.789 0.508 0.868 0.658 CB 1.477 39 residues pruned to eliminate duplicates Z: 32 34.160 2.122 0.890 0.533 0.968 0.581 CB 1.530 32 residues pruned to eliminate duplicates Z: 35 33.843 2.128 0.789 0.523 0.971 0.588 CB 1.535 35 residues pruned to eliminate duplicates Z: 38 35.616 2.094 0.744 0.577 0.973 0.649 CB 1.531 38 residues pruned to eliminate duplicates Z: 34 28.439 2.089 0.840 0.510 0.909 0.606 CB 1.403 34 residues pruned to eliminate duplicates Z: 37 32.006 2.108 0.826 0.524 0.917 0.694 CB 1.477 37 residues pruned to eliminate duplicates Z: 32 32.835 2.153 0.871 0.563 0.935 0.581 CB 1.472 32 residues pruned to eliminate duplicates Z: 29 35.597 2.101 1.001 0.628 0.929 0.536 CB 1.528 29 residues pruned to eliminate duplicates Z: 28 34.734 2.109 0.909 0.625 0.963 0.630 CB 1.533 28 residues pruned to eliminate duplicates Z: 35 31.343 2.122 0.746 0.503 0.941 0.676 CA 1.537 35 residues pruned to eliminate duplicates Z: 32 33.566 2.157 0.716 0.541 1.000 0.742 CB 1.565 32 residues pruned to eliminate duplicates Z: 34 26.644 2.107 0.627 0.515 0.909 0.667 CA 1.466 34 residues pruned to eliminate duplicates Z: 46 30.019 1.969 0.782 0.492 0.911 0.600 CB 1.410 46 residues pruned to eliminate duplicates Z: 9 16.382 2.043 0.979 0.509 0.875 0.625 CA 1.623 9 residues pruned to eliminate duplicates Z: 37 36.980 2.090 0.946 0.580 0.944 0.639 CB 1.487 37 residues pruned to eliminate duplicates 367 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 8 D: 29 E: 20 F: 16 G: 25 H: 10 I: 54 J: 18 K: 29 L: 71 M: 75 CC for partial structure against native data = 29.15 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.605, Connect. = 0.705 for dens.mod. cycle 1 = 0.300, Contrast = 0.712, Connect. = 0.735 for dens.mod. cycle 2 = 0.300, Contrast = 0.833, Connect. = 0.763 for dens.mod. cycle 3 = 0.300, Contrast = 0.849, Connect. = 0.766 for dens.mod. cycle 4 = 0.300, Contrast = 0.863, Connect. = 0.768 for dens.mod. cycle 5 = 0.300, Contrast = 0.866, Connect. = 0.770 for dens.mod. cycle 6 = 0.300, Contrast = 0.870, Connect. = 0.772 for dens.mod. cycle 7 = 0.300, Contrast = 0.869, Connect. = 0.773 for dens.mod. cycle 8 = 0.300, Contrast = 0.869, Connect. = 0.774 for dens.mod. cycle 9 = 0.300, Contrast = 0.868, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2735 peaks > 0.5 sigma used to seed fragment search Space for about 948 unique residues taking solvent into account 574 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 27.866 2.061 0.502 0.921 1.000 0.833 CB 1.492 B: 19 33.890 2.182 0.810 0.871 1.000 0.889 CA 1.475 C: 18 19.260 1.903 0.861 0.804 0.824 0.647 CA 1.229 D: 18 26.752 2.069 0.661 0.880 0.941 0.588 CB 1.454 18 residues pruned to eliminate duplicates E: 18 20.571 1.851 0.738 0.799 0.882 0.706 CB 1.354 F: 18 25.897 1.867 1.002 0.854 0.882 0.706 CA 1.407 18 residues pruned to eliminate duplicates G: 10 8.896 1.893 0.664 0.386 0.778 0.667 O 1.366 H: 7 7.985 1.895 0.096 0.830 1.000 0.833 CB 1.180 I: 7 5.935 1.952 0.294 0.428 0.833 0.333 CB 1.240 J: 16 24.825 2.223 0.598 0.868 1.000 0.733 CA 1.319 K: 27 20.529 1.939 0.585 0.612 0.923 0.577 CB 1.276 24 residues pruned to eliminate duplicates L: 8 17.964 1.950 0.785 0.829 1.000 0.714 CA 1.468 M: 15 39.097 2.152 1.178 0.927 1.000 0.786 CA 1.562 N: 8 12.842 1.817 0.919 0.842 0.857 0.857 CA 1.210 7 residues pruned to eliminate duplicates O: 11 11.631 1.766 0.908 0.573 0.800 0.600 O 1.271 9 residues pruned to eliminate duplicates P: 15 31.232 2.152 1.040 0.913 1.000 0.857 CA 1.346 14 residues pruned to eliminate duplicates Q: 20 40.005 2.173 1.009 0.879 1.000 0.842 CA 1.525 19 residues pruned to eliminate duplicates R: 12 15.860 1.850 0.784 0.803 0.818 0.455 CB 1.360 13 residues pruned to eliminate duplicates S: 13 11.817 1.889 0.701 0.550 0.833 0.667 CB 1.213 14 residues pruned to eliminate duplicates T: 20 33.072 2.046 0.652 0.924 1.000 0.895 CB 1.576 19 residues pruned to eliminate duplicates U: 13 22.490 2.071 0.759 0.903 0.917 0.667 CA 1.386 16 residues pruned to eliminate duplicates V: 6 8.839 1.915 0.994 0.675 0.800 0.600 N 1.101 W: 16 10.123 1.949 0.579 0.390 0.800 0.667 CB 1.192 X: 17 28.815 1.950 0.880 0.904 1.000 0.812 CA 1.399 17 residues pruned to eliminate duplicates Y: 16 27.165 2.036 0.859 0.869 1.000 0.800 CA 1.354 15 residues pruned to eliminate duplicates Z: 18 39.354 2.230 0.940 0.918 1.000 0.765 CA 1.556 18 residues pruned to eliminate duplicates Z: 18 28.559 2.277 0.537 0.839 1.000 0.824 CA 1.478 18 residues pruned to eliminate duplicates Z: 19 28.164 2.235 0.511 0.842 1.000 0.833 CA 1.464 19 residues pruned to eliminate duplicates Z: 17 38.710 2.301 1.005 0.836 1.000 0.750 CB 1.570 17 residues pruned to eliminate duplicates Z: 13 18.718 2.050 0.461 0.894 1.000 0.667 CB 1.293 12 residues pruned to eliminate duplicates Z: 19 25.281 2.222 0.480 0.860 0.889 0.833 CA 1.499 19 residues pruned to eliminate duplicates Z: 16 25.381 2.114 0.689 0.889 1.000 0.800 CA 1.321 16 residues pruned to eliminate duplicates Z: 20 31.564 2.124 0.765 0.848 1.000 0.684 CA 1.432 20 residues pruned to eliminate duplicates Z: 18 37.994 2.200 0.906 0.861 1.000 0.706 CA 1.615 20 residues pruned to eliminate duplicates Z: 19 26.935 2.046 0.490 0.892 1.000 0.833 CB 1.496 19 residues pruned to eliminate duplicates Z: 18 30.286 2.043 0.987 0.850 1.000 0.647 CA 1.340 18 residues pruned to eliminate duplicates Z: 18 14.598 2.004 0.415 0.437 0.941 0.647 CA 1.416 9 residues pruned to eliminate duplicates Z: 15 28.944 2.107 0.611 0.937 1.000 0.786 CB 1.585 15 residues pruned to eliminate duplicates Z: 16 31.784 2.039 1.018 0.923 0.933 0.867 CA 1.501 16 residues pruned to eliminate duplicates Z: 47 40.377 2.149 0.676 0.577 0.935 0.674 CB 1.641 18 residues pruned to eliminate duplicates Z: 17 21.039 2.040 0.561 0.808 0.875 0.562 CB 1.443 17 residues pruned to eliminate duplicates Z: 6 11.653 2.107 0.236 0.800 1.000 0.600 CB 1.539 7 residues pruned to eliminate duplicates Z: 45 37.728 2.176 0.507 0.622 0.955 0.727 CB 1.620 46 residues pruned to eliminate duplicates Z: 40 32.315 2.098 0.809 0.518 0.897 0.564 CA 1.492 16 residues pruned to eliminate duplicates Z: 16 30.868 2.132 0.991 0.895 1.000 0.800 CA 1.346 16 residues pruned to eliminate duplicates Z: 46 35.375 2.134 0.448 0.620 0.956 0.622 CB 1.595 46 residues pruned to eliminate duplicates Z: 17 25.187 1.968 0.738 0.886 0.938 0.688 CA 1.417 17 residues pruned to eliminate duplicates Z: 19 26.234 2.057 0.462 0.907 1.000 0.944 CB 1.461 19 residues pruned to eliminate duplicates Z: 19 26.461 2.062 0.410 0.922 1.000 0.889 CA 1.508 19 residues pruned to eliminate duplicates Z: 18 31.333 2.036 0.882 0.916 0.941 0.706 CB 1.488 18 residues pruned to eliminate duplicates Z: 17 19.445 1.977 0.456 0.913 0.938 0.875 CB 1.275 Z: 19 28.353 1.986 0.729 0.917 0.944 0.889 CB 1.455 18 residues pruned to eliminate duplicates Z: 10 11.931 1.735 0.628 0.709 1.000 0.778 CB 1.164 10 residues pruned to eliminate duplicates Z: 13 11.897 1.681 0.383 0.886 1.000 0.833 CB 1.065 Z: 16 26.170 2.162 0.563 0.869 1.000 0.733 CB 1.460 16 residues pruned to eliminate duplicates Z: 15 33.674 2.222 0.920 0.900 1.000 0.786 CA 1.507 15 residues pruned to eliminate duplicates Z: 7 14.352 1.899 0.591 0.759 1.000 0.833 CB 1.541 Z: 16 13.791 1.981 0.095 0.856 1.000 0.800 CB 1.211 16 residues pruned to eliminate duplicates Z: 14 25.966 2.239 0.678 0.857 1.000 0.846 CA 1.413 14 residues pruned to eliminate duplicates Z: 15 27.086 2.118 0.817 0.878 0.929 0.857 CB 1.471 15 residues pruned to eliminate duplicates Z: 16 28.776 2.068 1.075 0.882 0.933 0.867 CA 1.342 16 residues pruned to eliminate duplicates Z: 18 40.225 2.297 0.893 0.923 1.000 0.824 CB 1.577 18 residues pruned to eliminate duplicates Z: 31 24.723 2.016 0.684 0.502 0.900 0.600 CA 1.474 17 residues pruned to eliminate duplicates Z: 16 18.775 1.991 0.717 0.851 0.933 0.800 CA 1.125 15 residues pruned to eliminate duplicates Z: 42 29.143 2.080 0.585 0.544 0.902 0.659 CB 1.465 43 residues pruned to eliminate duplicates Z: 13 18.803 1.981 0.655 0.782 0.917 0.667 CB 1.408 13 residues pruned to eliminate duplicates Z: 19 33.065 2.054 0.762 0.934 1.000 0.778 CB 1.502 20 residues pruned to eliminate duplicates Z: 16 24.525 2.139 0.771 0.878 0.867 0.533 CA 1.399 16 residues pruned to eliminate duplicates Z: 18 42.253 2.240 1.191 0.868 1.000 0.647 CB 1.527 26 residues pruned to eliminate duplicates Z: 15 35.822 2.166 1.076 0.923 1.000 0.786 CA 1.497 15 residues pruned to eliminate duplicates Z: 16 28.523 2.043 0.837 0.923 0.933 0.867 CA 1.479 16 residues pruned to eliminate duplicates Z: 46 38.606 2.148 0.601 0.586 0.956 0.689 CB 1.612 45 residues pruned to eliminate duplicates Z: 6 4.656 1.614 0.375 0.502 0.800 0.600 CB 1.170 Z: 28 31.728 2.026 0.750 0.691 0.926 0.741 CB 1.561 25 residues pruned to eliminate duplicates Z: 16 20.481 2.100 0.399 0.846 1.000 0.800 CA 1.338 16 residues pruned to eliminate duplicates Z: 15 23.144 2.146 0.674 0.819 0.929 0.786 CA 1.407 15 residues pruned to eliminate duplicates Z: 16 3.401 1.751 0.381 0.250 0.667 0.333 CB 0.727 Z: 17 19.375 2.062 0.619 0.847 0.812 0.688 CA 1.326 17 residues pruned to eliminate duplicates Z: 6 3.696 1.820 0.040 0.491 0.600 0.600 CB 1.468 Z: 20 31.068 2.008 0.825 0.926 1.000 0.789 CB 1.364 19 residues pruned to eliminate duplicates Z: 19 33.448 2.257 0.780 0.852 0.944 0.778 CA 1.536 19 residues pruned to eliminate duplicates Z: 9 4.631 1.582 0.416 0.477 0.750 0.375 N 0.998 Z: 16 30.364 2.075 0.962 0.870 0.933 0.667 CA 1.506 16 residues pruned to eliminate duplicates Z: 11 8.790 1.891 0.489 0.430 0.800 0.300 CB 1.326 11 residues pruned to eliminate duplicates Z: 19 31.660 2.093 0.718 0.917 1.000 0.889 CB 1.465 19 residues pruned to eliminate duplicates Z: 37 31.086 2.016 0.739 0.612 0.944 0.667 CB 1.407 37 residues pruned to eliminate duplicates Z: 19 19.850 1.958 0.785 0.818 0.889 0.778 CA 1.143 19 residues pruned to eliminate duplicates Z: 15 21.863 2.113 0.543 0.925 1.000 0.857 CB 1.257 14 residues pruned to eliminate duplicates Z: 11 13.291 2.023 0.736 0.395 0.800 0.300 CB 1.671 Z: 16 15.990 1.871 0.807 0.539 0.867 0.667 CA 1.356 14 residues pruned to eliminate duplicates Z: 9 10.361 1.645 0.722 0.672 0.875 0.500 CB 1.261 Z: 18 11.507 1.900 0.568 0.409 0.824 0.529 CB 1.252 18 residues pruned to eliminate duplicates Z: 45 38.241 2.138 0.627 0.600 0.955 0.750 CB 1.579 45 residues pruned to eliminate duplicates Z: 12 18.294 2.031 0.674 0.825 0.909 0.727 CA 1.347 12 residues pruned to eliminate duplicates Z: 14 19.175 2.166 0.474 0.912 0.923 0.846 CB 1.278 14 residues pruned to eliminate duplicates Z: 16 28.508 1.989 0.800 0.926 1.000 0.800 CA 1.442 16 residues pruned to eliminate duplicates Z: 41 23.478 1.915 0.613 0.410 0.900 0.575 CB 1.468 41 residues pruned to eliminate duplicates Z: 62 36.470 2.090 0.531 0.517 0.934 0.639 CB 1.536 63 residues pruned to eliminate duplicates Z: 9 7.932 1.915 0.304 0.440 0.875 0.250 CA 1.364 9 residues pruned to eliminate duplicates Z: 15 28.486 2.086 0.927 0.927 1.000 0.929 CA 1.328 15 residues pruned to eliminate duplicates Z: 24 11.986 1.766 0.398 0.453 0.913 0.522 CB 1.163 9 residues pruned to eliminate duplicates Z: 16 20.149 1.999 0.694 0.854 0.933 0.733 CB 1.216 16 residues pruned to eliminate duplicates Z: 9 5.747 1.639 0.477 0.456 0.750 0.500 CA 1.171 9 residues pruned to eliminate duplicates Z: 11 7.433 1.801 0.437 0.476 0.800 0.600 CB 1.163 Z: 18 12.871 1.982 0.638 0.361 0.882 0.353 CB 1.265 12 residues pruned to eliminate duplicates Z: 19 24.903 1.896 1.100 0.935 1.000 0.722 CB 1.028 18 residues pruned to eliminate duplicates Z: 20 15.476 1.805 0.783 0.439 1.000 0.684 CB 1.174 Z: 23 15.886 1.846 0.462 0.490 0.864 0.500 N 1.467 23 residues pruned to eliminate duplicates Z: 19 19.433 1.949 0.241 0.922 1.000 0.833 CB 1.332 19 residues pruned to eliminate duplicates Z: 15 24.306 2.109 0.952 0.896 1.000 0.714 CB 1.130 15 residues pruned to eliminate duplicates Z: 44 35.408 2.161 0.519 0.566 0.930 0.698 CB 1.658 44 residues pruned to eliminate duplicates Z: 8 18.880 1.883 1.006 0.898 1.000 1.000 CA 1.352 14 residues pruned to eliminate duplicates Z: 8 9.211 1.839 0.213 0.678 1.000 0.714 CB 1.325 Z: 16 34.483 2.107 1.121 0.911 1.000 1.000 CA 1.412 16 residues pruned to eliminate duplicates Z: 14 19.765 2.026 0.602 0.834 0.923 0.462 CB 1.372 14 residues pruned to eliminate duplicates Z: 38 37.879 2.172 0.662 0.635 0.946 0.730 CB 1.607 38 residues pruned to eliminate duplicates Z: 7 4.808 1.577 0.252 0.543 0.833 0.667 CB 1.143 5 residues pruned to eliminate duplicates Z: 19 26.963 2.120 0.611 0.854 1.000 0.833 CA 1.374 19 residues pruned to eliminate duplicates Z: 6 10.469 1.983 0.175 0.816 1.000 0.600 CB 1.527 Z: 28 13.478 1.808 0.518 0.354 0.852 0.593 CB 1.299 48 residues pruned to eliminate duplicates Z: 16 26.838 2.092 0.882 0.891 0.933 0.800 CA 1.356 16 residues pruned to eliminate duplicates Z: 19 29.115 2.044 0.653 0.895 1.000 0.667 CB 1.457 19 residues pruned to eliminate duplicates Z: 6 4.468 1.588 0.744 0.512 0.800 0.600 CB 0.891 Z: 34 24.834 2.017 0.569 0.522 0.879 0.576 CB 1.522 34 residues pruned to eliminate duplicates Z: 18 22.993 1.841 0.795 0.874 1.000 0.824 CA 1.228 18 residues pruned to eliminate duplicates Z: 15 22.224 2.063 0.492 0.899 1.000 0.714 CB 1.380 15 residues pruned to eliminate duplicates Z: 17 10.283 1.761 0.407 0.408 0.938 0.500 CB 1.219 Z: 19 13.438 1.993 0.518 0.441 0.889 0.500 CB 1.252 9 residues pruned to eliminate duplicates Z: 6 5.064 1.562 0.254 0.684 0.800 0.800 N 1.221 6 residues pruned to eliminate duplicates Z: 8 5.993 1.550 0.395 0.712 0.714 0.571 CB 1.211 8 residues pruned to eliminate duplicates Z: 7 6.901 1.721 0.552 0.560 0.833 0.667 N 1.194 7 residues pruned to eliminate duplicates Z: 20 13.520 1.910 0.482 0.395 0.895 0.789 CA 1.367 14 residues pruned to eliminate duplicates Z: 16 13.059 1.810 0.448 0.419 1.000 0.733 CA 1.400 8 residues pruned to eliminate duplicates Z: 6 5.788 1.555 0.186 0.697 1.000 0.800 N 1.172 Z: 15 19.991 2.004 0.646 0.861 1.000 0.786 CA 1.190 15 residues pruned to eliminate duplicates Z: 16 18.244 2.023 0.299 0.919 1.000 1.000 CB 1.263 16 residues pruned to eliminate duplicates Z: 19 15.875 1.962 0.739 0.392 0.833 0.611 CA 1.476 20 residues pruned to eliminate duplicates Z: 36 42.236 2.138 0.762 0.682 1.000 0.686 CB 1.604 38 residues pruned to eliminate duplicates Z: 8 7.782 1.909 0.462 0.600 1.000 0.714 CB 0.958 8 residues pruned to eliminate duplicates Z: 17 24.515 2.134 0.627 0.835 0.938 0.625 CB 1.410 17 residues pruned to eliminate duplicates Z: 19 35.440 2.139 0.937 0.843 1.000 0.778 CA 1.501 19 residues pruned to eliminate duplicates Z: 6 3.072 1.523 0.605 0.606 0.800 0.600 CB 0.636 Z: 7 2.859 1.507 -0.039 0.587 1.000 0.667 N 0.742 Z: 6 9.023 1.773 0.171 0.865 1.000 1.000 N 1.424 6 residues pruned to eliminate duplicates Z: 14 13.913 1.801 0.762 0.484 0.923 0.615 CA 1.338 14 residues pruned to eliminate duplicates Z: 17 16.427 1.916 0.529 0.494 1.000 0.750 CB 1.410 16 residues pruned to eliminate duplicates Z: 28 17.093 1.917 0.598 0.473 0.815 0.444 CB 1.354 45 residues pruned to eliminate duplicates Z: 46 35.370 2.149 0.552 0.585 0.911 0.644 CB 1.599 46 residues pruned to eliminate duplicates Z: 18 16.077 1.794 0.483 0.801 0.941 0.706 CB 1.198 18 residues pruned to eliminate duplicates Z: 12 10.962 1.926 0.377 0.525 0.818 0.545 CB 1.486 Z: 6 12.484 1.799 1.009 0.824 1.000 1.000 CB 1.166 6 residues pruned to eliminate duplicates Z: 7 8.668 1.688 0.616 0.507 1.000 0.667 CB 1.288 7 residues pruned to eliminate duplicates Z: 14 32.631 2.150 0.849 0.940 1.000 1.000 CB 1.581 18 residues pruned to eliminate duplicates Z: 6 6.488 1.788 0.823 0.688 0.800 0.600 CB 0.937 Z: 54 31.836 2.032 0.723 0.621 0.887 0.491 CB 1.257 54 residues pruned to eliminate duplicates Z: 42 19.440 1.804 0.432 0.520 0.878 0.610 CB 1.313 34 residues pruned to eliminate duplicates Z: 9 2.037 1.633 0.449 0.181 0.625 0.125 CB 0.716 9 residues pruned to eliminate duplicates Z: 36 34.084 2.077 0.647 0.622 0.971 0.857 CA 1.545 36 residues pruned to eliminate duplicates Z: 14 31.139 2.219 0.934 0.916 1.000 0.846 CA 1.422 14 residues pruned to eliminate duplicates Z: 21 10.043 1.873 0.465 0.249 0.850 0.500 CB 1.285 21 residues pruned to eliminate duplicates Z: 9 2.852 1.414 0.612 0.263 0.750 0.375 CB 0.773 Z: 18 36.031 2.183 1.139 0.901 0.941 0.529 CB 1.420 18 residues pruned to eliminate duplicates Z: 18 35.317 2.171 0.990 0.869 1.000 0.647 CB 1.447 18 residues pruned to eliminate duplicates Z: 40 28.827 2.076 0.653 0.537 0.923 0.615 CA 1.406 40 residues pruned to eliminate duplicates Z: 10 7.433 2.015 0.382 0.122 0.889 0.556 CA 1.609 10 residues pruned to eliminate duplicates Z: 15 22.990 2.068 0.733 0.908 1.000 0.714 CB 1.218 15 residues pruned to eliminate duplicates Z: 6 6.415 1.611 0.391 0.796 1.000 0.600 CB 0.988 Z: 15 33.612 2.241 0.839 0.902 1.000 0.786 CB 1.555 15 residues pruned to eliminate duplicates Z: 6 4.427 1.775 0.331 0.647 0.800 0.800 CB 0.913 Z: 11 7.440 1.697 0.540 0.352 0.800 0.500 N 1.320 Z: 7 3.210 1.559 1.146 0.278 0.500 0.500 N 1.006 Z: 18 20.528 1.878 0.609 0.866 1.000 0.824 CA 1.206 18 residues pruned to eliminate duplicates Z: 10 3.018 1.431 0.165 0.263 0.778 0.667 N 1.017 Z: 14 8.769 1.848 0.075 0.457 0.846 0.462 CB 1.513 14 residues pruned to eliminate duplicates Z: 18 25.980 1.999 0.748 0.858 1.000 0.824 CB 1.328 18 residues pruned to eliminate duplicates Z: 6 6.471 1.832 0.004 0.751 1.000 0.800 CA 1.258 Z: 39 32.812 2.086 0.718 0.551 0.974 0.632 CB 1.452 39 residues pruned to eliminate duplicates Z: 7 8.053 1.645 0.522 0.728 1.000 0.833 CB 1.069 7 residues pruned to eliminate duplicates Z: 8 5.794 1.679 0.979 0.460 0.857 0.571 CB 0.801 8 residues pruned to eliminate duplicates Z: 6 3.531 1.888 -0.386 0.566 1.000 0.600 CA 1.277 Z: 6 4.900 1.566 0.595 0.701 0.800 0.800 C 0.913 Z: 10 7.681 1.712 0.219 0.530 0.889 0.556 CB 1.339 6 residues pruned to eliminate duplicates Z: 45 44.435 2.203 0.684 0.636 0.977 0.705 CB 1.627 37 residues pruned to eliminate duplicates Z: 14 12.729 1.785 0.614 0.460 1.000 0.462 CB 1.276 17 residues pruned to eliminate duplicates Z: 10 3.590 1.891 0.644 0.293 0.667 0.444 CB 0.728 10 residues pruned to eliminate duplicates Z: 28 11.608 1.725 0.428 0.397 0.889 0.519 CB 1.138 32 residues pruned to eliminate duplicates Z: 15 27.900 1.998 0.788 0.928 1.000 0.929 CA 1.462 15 residues pruned to eliminate duplicates Z: 7 12.812 1.796 0.432 0.801 1.000 1.000 CA 1.564 9 residues pruned to eliminate duplicates 8 1.454 1.648 0.061 0.219 0.571 0.429 CB 0.765 ? Z: 9 4.661 1.410 0.890 0.361 0.875 0.750 CB 0.821 Z: 14 11.282 1.917 0.593 0.512 0.846 0.538 CB 1.197 14 residues pruned to eliminate duplicates Z: 9 3.072 1.488 0.481 0.311 0.750 0.500 N 0.810 4 residues pruned to eliminate duplicates Z: 6 3.265 1.409 0.345 0.704 0.800 0.800 CB 0.800 6 residues pruned to eliminate duplicates Z: 9 3.190 1.584 0.351 0.272 0.750 0.375 CB 0.909 6 residues pruned to eliminate duplicates Z: 20 27.421 2.049 0.761 0.811 0.947 0.737 CA 1.404 20 residues pruned to eliminate duplicates Z: 15 19.685 2.079 0.842 0.512 0.929 0.643 CA 1.462 15 residues pruned to eliminate duplicates Z: 11 5.124 1.694 0.169 0.591 0.800 0.300 CB 0.938 11 residues pruned to eliminate duplicates Z: 20 11.688 1.610 0.558 0.431 1.000 0.632 CA 1.147 13 residues pruned to eliminate duplicates Z: 11 7.909 1.575 0.329 0.865 0.900 0.700 CB 0.973 11 residues pruned to eliminate duplicates Z: 38 35.242 2.046 0.746 0.638 0.946 0.730 CA 1.507 38 residues pruned to eliminate duplicates Z: 42 28.585 2.045 0.584 0.574 0.927 0.610 CA 1.385 42 residues pruned to eliminate duplicates Z: 10 3.333 1.690 0.100 0.357 0.667 0.222 CB 1.046 4 residues pruned to eliminate duplicates Z: 13 13.618 1.701 0.806 0.871 0.917 0.750 CB 1.018 13 residues pruned to eliminate duplicates Z: 6 5.060 1.487 0.816 0.378 1.000 0.600 CB 0.954 Z: 8 9.900 1.805 0.164 0.747 1.000 0.857 CA 1.428 8 residues pruned to eliminate duplicates Z: 12 7.828 1.847 0.278 0.455 0.909 0.364 CB 1.151 12 residues pruned to eliminate duplicates Z: 18 10.815 1.810 0.553 0.351 0.941 0.765 CB 1.165 18 residues pruned to eliminate duplicates Z: 13 8.097 1.705 0.553 0.472 0.750 0.583 CA 1.210 13 residues pruned to eliminate duplicates Z: 15 6.754 1.718 0.344 0.227 0.786 0.500 CB 1.369 7 residues pruned to eliminate duplicates Z: 28 35.056 2.164 0.690 0.703 0.926 0.741 CB 1.655 28 residues pruned to eliminate duplicates Z: 15 7.959 1.726 0.316 0.501 0.929 0.571 CB 1.008 15 residues pruned to eliminate duplicates Z: 8 4.424 1.459 0.188 0.644 0.857 0.714 CB 0.984 8 residues pruned to eliminate duplicates Z: 51 30.538 2.103 0.502 0.556 0.880 0.620 CB 1.471 51 residues pruned to eliminate duplicates Z: 19 29.166 2.054 0.837 0.928 1.000 0.778 CB 1.276 19 residues pruned to eliminate duplicates Z: 14 6.106 1.771 0.310 0.241 0.923 0.538 CB 1.067 14 residues pruned to eliminate duplicates Z: 34 28.737 2.148 0.702 0.577 0.848 0.727 CB 1.498 34 residues pruned to eliminate duplicates Z: 19 29.994 2.244 0.700 0.618 0.944 0.667 CA 1.755 19 residues pruned to eliminate duplicates Z: 36 36.809 2.132 0.725 0.666 0.914 0.771 CB 1.587 36 residues pruned to eliminate duplicates Z: 6 6.498 1.931 -0.067 0.551 1.000 0.600 CB 1.536 6 residues pruned to eliminate duplicates Z: 15 24.508 2.028 0.551 0.886 1.000 0.857 CB 1.502 15 residues pruned to eliminate duplicates Z: 13 9.531 1.766 0.662 0.559 0.833 0.750 CB 1.062 Z: 19 28.596 2.022 0.673 0.910 1.000 0.778 CB 1.413 19 residues pruned to eliminate duplicates Z: 10 2.203 1.655 0.126 0.395 0.556 0.444 CB 0.792 Z: 32 16.629 1.967 0.453 0.442 0.806 0.516 CA 1.376 32 residues pruned to eliminate duplicates Z: 9 2.819 1.375 0.419 0.285 0.625 0.375 N 1.040 Z: 13 5.883 1.825 0.214 0.327 0.750 0.500 CB 1.236 13 residues pruned to eliminate duplicates Z: 9 7.317 1.750 0.334 0.546 0.875 0.625 CB 1.210 9 residues pruned to eliminate duplicates Z: 18 9.285 1.975 0.230 0.463 0.824 0.412 CB 1.169 15 residues pruned to eliminate duplicates Z: 10 6.521 1.555 0.825 0.784 0.667 0.333 CB 0.894 10 residues pruned to eliminate duplicates Z: 8 3.760 1.441 0.476 0.212 0.857 0.429 N 1.095 Z: 15 19.520 2.093 0.675 0.804 0.929 0.357 CB 1.229 15 residues pruned to eliminate duplicates Z: 18 18.843 2.017 0.899 0.346 1.000 0.471 CA 1.411 18 residues pruned to eliminate duplicates Z: 8 3.747 1.485 0.037 0.413 1.000 0.571 CB 1.008 Z: 11 4.791 1.899 0.144 0.400 0.700 0.400 CB 1.107 7 residues pruned to eliminate duplicates Z: 15 15.611 1.867 0.889 0.482 0.857 0.571 CA 1.405 15 residues pruned to eliminate duplicates Z: 7 6.442 1.763 0.158 0.603 1.000 0.667 CB 1.168 9 residues pruned to eliminate duplicates Z: 14 7.248 1.765 0.527 0.441 0.769 0.615 CB 1.030 13 residues pruned to eliminate duplicates Z: 28 15.197 1.901 0.295 0.417 0.963 0.556 CB 1.346 28 residues pruned to eliminate duplicates Z: 20 25.497 2.109 0.909 0.511 0.947 0.579 CA 1.516 20 residues pruned to eliminate duplicates Z: 17 6.234 1.735 0.564 0.251 0.688 0.375 CB 1.112 17 residues pruned to eliminate duplicates Z: 9 2.435 1.531 0.035 0.344 0.750 0.625 CB 0.858 Z: 11 5.842 1.792 0.472 0.464 0.700 0.500 CB 1.038 15 residues pruned to eliminate duplicates Z: 11 8.640 1.752 0.453 0.484 0.900 0.500 CB 1.212 11 residues pruned to eliminate duplicates Z: 18 26.426 1.948 0.902 0.901 0.941 0.706 CB 1.312 24 residues pruned to eliminate duplicates Z: 12 8.094 1.958 0.228 0.412 0.818 0.545 CB 1.360 12 residues pruned to eliminate duplicates Z: 18 18.119 2.005 0.469 0.503 0.941 0.706 CA 1.580 17 residues pruned to eliminate duplicates Z: 6 4.441 1.374 0.400 0.835 1.000 0.600 N 0.773 6 residues pruned to eliminate duplicates Z: 15 12.394 1.956 0.379 0.704 0.929 0.857 CA 1.099 15 residues pruned to eliminate duplicates Z: 6 2.914 1.295 0.380 0.778 1.000 0.800 CB 0.571 6 residues pruned to eliminate duplicates Z: 10 6.758 1.658 0.605 0.384 0.778 0.556 CB 1.231 9 residues pruned to eliminate duplicates Z: 12 5.466 1.602 0.646 0.353 0.909 0.545 CB 0.806 Z: 8 5.641 1.597 0.074 0.658 0.857 0.714 CB 1.253 8 residues pruned to eliminate duplicates Z: 6 7.839 1.760 0.563 0.741 0.800 0.400 N 1.284 6 residues pruned to eliminate duplicates Z: 17 7.817 1.536 0.489 0.431 0.938 0.500 CB 0.979 Z: 14 9.635 1.768 0.503 0.427 0.846 0.538 CB 1.283 21 residues pruned to eliminate duplicates Z: 20 15.330 1.963 0.732 0.377 0.842 0.632 CA 1.401 19 residues pruned to eliminate duplicates Z: 21 23.303 1.896 0.899 0.733 1.000 0.750 CB 1.174 18 residues pruned to eliminate duplicates 6 1.289 1.198 -0.192 0.466 0.800 0.600 CB 0.771 ? Z: 18 23.928 1.972 0.701 0.929 1.000 0.882 CB 1.211 18 residues pruned to eliminate duplicates Z: 6 4.686 1.561 0.799 0.363 0.800 0.600 CB 1.080 Z: 15 28.806 2.060 0.727 0.918 1.000 0.714 CB 1.526 15 residues pruned to eliminate duplicates Z: 30 13.643 1.951 0.356 0.389 0.759 0.517 CA 1.420 30 residues pruned to eliminate duplicates Z: 10 5.113 1.673 0.396 0.361 0.889 0.444 N 0.953 10 residues pruned to eliminate duplicates Z: 8 6.507 1.362 1.451 0.439 0.714 0.571 N 1.098 Z: 8 3.605 1.305 0.789 0.300 0.714 0.286 CA 1.021 Z: 8 2.260 1.577 -0.037 0.206 0.714 0.286 CB 1.115 Z: 6 10.958 1.767 0.541 0.834 1.000 1.000 CB 1.348 6 residues pruned to eliminate duplicates Z: 6 3.757 1.476 0.256 0.608 0.800 0.400 CB 1.022 Z: 8 3.768 1.652 0.381 0.448 0.571 0.571 CA 1.153 Z: 17 23.674 1.894 0.701 0.899 1.000 0.688 CA 1.313 17 residues pruned to eliminate duplicates Z: 36 22.413 1.885 0.561 0.556 0.857 0.629 CB 1.423 36 residues pruned to eliminate duplicates Z: 6 2.520 1.388 -0.165 0.629 0.800 0.600 CB 1.076 Z: 9 2.534 1.493 0.331 0.418 0.750 0.375 CB 0.654 Z: 15 5.767 1.723 0.557 0.245 0.786 0.357 CB 0.981 Z: 15 28.196 2.164 0.793 0.867 1.000 1.000 CA 1.421 15 residues pruned to eliminate duplicates Z: 12 4.582 1.461 0.936 0.143 0.727 0.364 CB 1.045 Z: 8 2.716 1.471 0.124 0.400 0.714 0.429 N 0.967 Z: 17 24.153 2.095 0.993 0.589 0.938 0.625 CA 1.416 17 residues pruned to eliminate duplicates Z: 12 11.773 1.877 0.435 0.410 1.000 0.455 CA 1.447 12 residues pruned to eliminate duplicates Z: 15 26.360 2.080 0.685 0.887 1.000 0.643 CA 1.450 15 residues pruned to eliminate duplicates Z: 7 5.394 1.712 0.010 0.615 0.833 0.833 N 1.372 7 residues pruned to eliminate duplicates Z: 10 2.176 1.483 0.438 0.254 0.556 0.444 CB 0.812 16 residues pruned to eliminate duplicates Z: 32 17.366 1.932 0.477 0.516 0.839 0.516 CB 1.283 51 residues pruned to eliminate duplicates Z: 49 23.026 1.965 0.592 0.439 0.854 0.583 CB 1.324 49 residues pruned to eliminate duplicates Z: 7 3.779 1.466 0.830 0.385 0.667 0.500 CB 0.975 Z: 9 4.266 1.424 0.122 0.509 0.875 0.625 CB 1.069 Z: 6 3.176 1.868 -0.013 0.355 0.800 0.800 CB 1.126 6 residues pruned to eliminate duplicates Z: 7 4.769 1.404 0.673 0.382 0.833 0.833 CB 1.127 Z: 8 10.234 1.641 0.811 0.536 1.000 0.571 CB 1.255 Z: 56 38.025 2.024 0.763 0.548 0.927 0.564 CB 1.479 62 residues pruned to eliminate duplicates Z: 14 7.035 1.494 0.641 0.342 0.923 0.462 CB 1.024 12 residues pruned to eliminate duplicates Z: 12 5.946 1.375 0.692 0.414 0.909 0.545 N 0.927 Z: 6 3.519 1.508 0.227 0.616 1.000 0.800 CB 0.762 4 residues pruned to eliminate duplicates Z: 18 17.161 2.066 0.449 0.544 0.824 0.588 CA 1.617 11 residues pruned to eliminate duplicates 7 1.876 1.334 0.738 0.386 0.833 0.500 CB 0.447 ? Z: 6 6.357 1.645 0.925 0.530 0.800 0.800 N 1.090 6 residues pruned to eliminate duplicates Z: 41 25.297 2.039 0.737 0.497 0.775 0.550 CA 1.461 47 residues pruned to eliminate duplicates Z: 9 5.294 1.606 0.287 0.678 0.875 0.750 CB 0.879 8 residues pruned to eliminate duplicates Z: 38 29.539 2.087 0.696 0.595 0.892 0.595 CA 1.405 38 residues pruned to eliminate duplicates Z: 6 4.119 1.422 0.456 0.780 0.800 0.600 CA 0.869 Z: 19 32.780 2.074 0.815 0.938 1.000 0.722 CB 1.427 19 residues pruned to eliminate duplicates Z: 6 9.121 1.826 0.603 0.849 1.000 0.600 CB 1.033 6 residues pruned to eliminate duplicates 6 1.526 1.657 0.327 0.699 0.800 0.600 CB 0.323 ? Z: 49 31.787 2.044 0.588 0.497 0.917 0.604 CA 1.547 49 residues pruned to eliminate duplicates Z: 13 7.150 1.873 0.367 0.420 0.833 0.417 CB 1.051 13 residues pruned to eliminate duplicates Z: 32 15.639 1.922 0.433 0.372 0.839 0.484 CB 1.395 Z: 6 5.296 1.389 0.218 0.844 1.000 1.000 CA 1.042 Z: 26 15.090 1.890 0.328 0.401 0.920 0.520 N 1.451 26 residues pruned to eliminate duplicates Z: 35 13.659 1.830 0.473 0.343 0.853 0.324 CB 1.209 39 residues pruned to eliminate duplicates Z: 6 8.117 1.852 0.628 0.660 0.800 0.800 CB 1.298 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 7.381 1.706 0.268 0.556 1.000 0.500 CA 1.142 9 residues pruned to eliminate duplicates Z: 6 8.771 2.051 0.528 0.514 0.800 0.600 CA 1.543 6 residues pruned to eliminate duplicates Z: 6 3.315 1.668 0.657 0.697 0.800 0.800 CB 0.560 6 residues pruned to eliminate duplicates Z: 6 3.248 1.585 0.306 0.305 1.000 0.400 CB 0.872 Z: 6 6.305 1.654 0.681 0.474 0.800 0.600 CB 1.302 7 residues pruned to eliminate duplicates Z: 7 6.159 1.596 0.461 0.455 1.000 0.167 CA 1.129 7 residues pruned to eliminate duplicates Z: 8 6.472 1.940 0.315 0.412 0.857 0.571 CA 1.227 8 residues pruned to eliminate duplicates Z: 10 7.201 1.996 0.273 0.337 0.889 0.333 CB 1.269 10 residues pruned to eliminate duplicates Z: 22 10.224 1.779 0.489 0.381 0.905 0.619 CB 1.056 22 residues pruned to eliminate duplicates Z: 8 3.013 1.741 0.576 0.308 0.857 0.429 CB 0.599 8 residues pruned to eliminate duplicates Z: 15 4.348 1.722 0.207 0.352 0.857 0.500 CB 0.765 15 residues pruned to eliminate duplicates Z: 10 6.514 1.999 0.265 0.401 0.778 0.333 CB 1.226 10 residues pruned to eliminate duplicates Z: 12 6.903 1.987 0.204 0.377 0.818 0.364 CB 1.212 12 residues pruned to eliminate duplicates Z: 16 7.608 1.788 0.346 0.367 0.800 0.467 CB 1.177 16 residues pruned to eliminate duplicates Z: 10 6.769 1.859 0.409 0.433 0.889 0.778 CB 1.038 10 residues pruned to eliminate duplicates Z: 8 13.206 1.888 0.676 0.612 1.000 0.857 CB 1.418 8 residues pruned to eliminate duplicates Z: 10 8.770 1.755 0.782 0.395 0.889 0.667 CB 1.175 10 residues pruned to eliminate duplicates Z: 9 8.398 1.781 0.545 0.535 0.875 0.750 CB 1.191 9 residues pruned to eliminate duplicates Z: 27 11.272 1.836 0.413 0.446 0.885 0.538 CB 1.018 27 residues pruned to eliminate duplicates Z: 24 9.107 1.812 0.240 0.432 0.870 0.435 CB 1.043 24 residues pruned to eliminate duplicates Z: 13 9.988 1.740 0.576 0.469 0.917 0.583 CB 1.183 13 residues pruned to eliminate duplicates Z: 19 13.112 1.818 0.575 0.430 0.889 0.389 CB 1.305 19 residues pruned to eliminate duplicates Z: 23 7.494 1.726 0.316 0.389 0.818 0.409 CB 0.966 23 residues pruned to eliminate duplicates Z: 19 9.149 1.804 0.386 0.343 0.944 0.333 CB 1.083 19 residues pruned to eliminate duplicates Z: 20 12.834 1.857 0.405 0.477 0.895 0.474 CB 1.291 20 residues pruned to eliminate duplicates Z: 20 15.200 1.885 0.400 0.513 0.947 0.632 CB 1.376 20 residues pruned to eliminate duplicates Z: 31 11.577 1.821 0.375 0.373 0.800 0.433 CB 1.209 31 residues pruned to eliminate duplicates Z: 14 8.127 1.636 0.362 0.409 0.846 0.385 N 1.314 14 residues pruned to eliminate duplicates Z: 16 8.384 1.693 0.579 0.310 0.867 0.400 CB 1.154 16 residues pruned to eliminate duplicates Z: 13 9.387 1.691 0.576 0.480 1.000 0.500 CB 1.037 13 residues pruned to eliminate duplicates Z: 8 2.917 1.608 0.130 0.267 0.714 0.286 CB 1.107 12 residues pruned to eliminate duplicates Z: 10 6.934 1.905 0.038 0.474 0.889 0.667 CA 1.350 10 residues pruned to eliminate duplicates Z: 19 12.449 1.880 0.545 0.302 0.889 0.333 CB 1.417 22 residues pruned to eliminate duplicates Z: 10 8.253 1.756 0.378 0.574 0.889 0.333 CA 1.190 10 residues pruned to eliminate duplicates Z: 15 8.958 1.851 0.569 0.315 0.786 0.571 CA 1.286 15 residues pruned to eliminate duplicates Z: 21 11.176 1.822 0.568 0.318 0.900 0.500 CB 1.189 21 residues pruned to eliminate duplicates Z: 9 9.164 1.866 0.308 0.655 0.875 0.750 CB 1.314 9 residues pruned to eliminate duplicates Z: 19 9.908 1.811 0.551 0.319 0.944 0.389 CB 1.075 19 residues pruned to eliminate duplicates Z: 21 12.126 1.829 0.600 0.346 0.900 0.400 CB 1.217 21 residues pruned to eliminate duplicates Z: 14 9.757 1.919 0.533 0.422 0.769 0.385 CB 1.297 14 residues pruned to eliminate duplicates Z: 22 9.135 1.751 0.582 0.346 0.905 0.333 CB 0.940 22 residues pruned to eliminate duplicates Z: 21 11.650 1.825 0.385 0.353 0.950 0.500 CB 1.271 21 residues pruned to eliminate duplicates Z: 22 10.126 1.766 0.465 0.331 0.857 0.381 CB 1.199 22 residues pruned to eliminate duplicates Z: 25 20.012 2.013 0.667 0.593 0.875 0.583 CB 1.273 23 residues pruned to eliminate duplicates Z: 16 23.115 2.049 0.810 0.835 0.867 0.467 CA 1.391 16 residues pruned to eliminate duplicates Z: 18 20.176 2.130 0.586 0.755 0.882 0.588 CA 1.309 18 residues pruned to eliminate duplicates Z: 18 23.074 2.122 0.623 0.763 0.941 0.706 CA 1.367 18 residues pruned to eliminate duplicates Z: 17 26.831 2.174 0.887 0.782 0.938 0.750 CA 1.360 17 residues pruned to eliminate duplicates Z: 24 18.265 2.000 0.783 0.619 0.783 0.609 CA 1.220 24 residues pruned to eliminate duplicates Z: 18 18.694 2.015 0.883 0.606 0.941 0.647 CA 1.148 18 residues pruned to eliminate duplicates Z: 15 21.241 2.069 0.868 0.698 0.929 0.643 CA 1.321 15 residues pruned to eliminate duplicates Z: 18 27.594 2.153 0.914 0.738 0.882 0.765 CA 1.486 18 residues pruned to eliminate duplicates Z: 19 24.923 2.063 0.757 0.740 0.944 0.722 CB 1.384 19 residues pruned to eliminate duplicates Z: 24 18.634 1.978 0.622 0.591 0.870 0.522 CB 1.277 24 residues pruned to eliminate duplicates Z: 19 22.065 2.126 0.555 0.702 0.944 0.667 CA 1.386 19 residues pruned to eliminate duplicates Z: 17 20.019 2.165 0.591 0.684 0.875 0.562 CB 1.402 17 residues pruned to eliminate duplicates Z: 19 24.902 2.080 0.728 0.729 1.000 0.722 CA 1.329 19 residues pruned to eliminate duplicates Z: 24 17.103 1.924 0.361 0.588 0.870 0.739 CA 1.439 24 residues pruned to eliminate duplicates Z: 24 19.590 2.002 0.499 0.576 0.913 0.609 CA 1.386 24 residues pruned to eliminate duplicates Z: 30 22.010 1.832 0.559 0.554 0.897 0.517 CB 1.515 33 residues pruned to eliminate duplicates Z: 21 20.502 1.887 0.530 0.773 0.950 0.800 CA 1.313 21 residues pruned to eliminate duplicates Z: 22 19.459 1.935 0.623 0.610 0.905 0.667 CA 1.347 22 residues pruned to eliminate duplicates Z: 31 19.985 1.866 0.586 0.471 0.900 0.600 CA 1.411 31 residues pruned to eliminate duplicates Z: 22 17.544 1.994 0.561 0.493 0.810 0.476 CB 1.530 25 residues pruned to eliminate duplicates Z: 15 23.784 2.045 0.812 0.869 0.929 0.643 CA 1.349 15 residues pruned to eliminate duplicates Z: 17 27.131 2.026 0.819 0.788 0.938 0.688 CA 1.524 21 residues pruned to eliminate duplicates Z: 15 26.064 2.075 0.775 0.917 1.000 0.857 CA 1.334 23 residues pruned to eliminate duplicates Z: 16 30.670 1.997 0.975 0.893 1.000 0.800 CA 1.441 15 residues pruned to eliminate duplicates Z: 15 24.095 2.047 0.834 0.878 1.000 0.500 CA 1.245 15 residues pruned to eliminate duplicates Z: 16 23.869 2.068 0.667 0.751 1.000 0.600 CA 1.429 16 residues pruned to eliminate duplicates Z: 25 24.520 1.999 0.894 0.609 0.875 0.542 CA 1.363 17 residues pruned to eliminate duplicates Z: 15 27.690 2.076 0.926 0.882 1.000 0.714 CA 1.340 15 residues pruned to eliminate duplicates Z: 19 22.374 1.971 0.912 0.678 0.889 0.444 CB 1.336 19 residues pruned to eliminate duplicates Z: 21 21.490 1.990 0.901 0.610 0.900 0.350 CA 1.272 21 residues pruned to eliminate duplicates Z: 25 21.920 1.888 0.940 0.538 0.875 0.500 CB 1.345 25 residues pruned to eliminate duplicates Z: 28 19.377 1.962 0.794 0.494 0.815 0.519 CA 1.308 27 residues pruned to eliminate duplicates Z: 17 25.460 2.061 0.879 0.772 1.000 0.500 CA 1.293 17 residues pruned to eliminate duplicates Z: 23 20.228 1.937 0.875 0.546 0.864 0.409 CA 1.314 23 residues pruned to eliminate duplicates Z: 14 6.485 1.855 0.540 0.197 0.769 0.308 CB 1.174 13 residues pruned to eliminate duplicates Z: 6 3.148 1.601 0.363 0.278 0.800 0.400 CB 1.037 6 residues pruned to eliminate duplicates Z: 11 10.602 1.674 0.913 0.404 1.000 0.800 CB 1.158 15 residues pruned to eliminate duplicates 6 1.422 1.419 0.679 0.100 0.400 0.000 CA 1.112 ? Z: 7 2.585 1.613 0.128 0.264 1.000 0.333 CA 0.759 7 residues pruned to eliminate duplicates Z: 19 13.301 1.997 0.499 0.311 0.889 0.333 CB 1.453 19 residues pruned to eliminate duplicates Z: 51 37.342 2.066 0.780 0.525 0.900 0.560 CB 1.557 56 residues pruned to eliminate duplicates Z: 10 13.387 1.921 0.673 0.585 1.000 0.667 CB 1.280 10 residues pruned to eliminate duplicates Z: 50 34.743 2.082 0.676 0.513 0.878 0.469 CB 1.600 50 residues pruned to eliminate duplicates Z: 9 11.215 1.953 0.647 0.606 0.875 0.375 CB 1.274 9 residues pruned to eliminate duplicates Z: 9 11.722 1.960 0.651 0.628 0.875 0.375 CB 1.298 9 residues pruned to eliminate duplicates Z: 18 15.039 1.985 0.631 0.387 0.882 0.294 CB 1.439 18 residues pruned to eliminate duplicates Z: 54 37.468 2.044 0.720 0.515 0.962 0.604 CB 1.499 38 residues pruned to eliminate duplicates Z: 6 6.883 1.792 0.342 0.427 1.000 0.400 CB 1.381 Z: 7 7.976 1.841 0.663 0.445 1.000 0.500 CB 1.126 7 residues pruned to eliminate duplicates Z: 54 37.684 2.088 0.719 0.592 0.906 0.698 CB 1.459 60 residues pruned to eliminate duplicates Z: 35 39.253 2.118 0.739 0.655 0.971 0.706 CA 1.630 35 residues pruned to eliminate duplicates Z: 36 35.257 2.085 0.737 0.631 0.943 0.714 CA 1.543 36 residues pruned to eliminate duplicates Z: 33 36.865 2.107 0.876 0.592 0.938 0.625 CB 1.611 33 residues pruned to eliminate duplicates Z: 35 35.010 2.137 0.826 0.594 0.941 0.706 CA 1.495 35 residues pruned to eliminate duplicates Z: 55 31.067 2.021 0.540 0.515 0.944 0.537 CB 1.418 55 residues pruned to eliminate duplicates Z: 36 42.322 2.136 0.779 0.698 0.971 0.743 CB 1.617 36 residues pruned to eliminate duplicates Z: 38 40.499 2.090 0.937 0.646 0.892 0.676 CB 1.609 38 residues pruned to eliminate duplicates Z: 36 29.290 2.006 0.623 0.631 0.943 0.543 CB 1.426 36 residues pruned to eliminate duplicates Z: 33 39.438 2.122 0.910 0.587 1.000 0.688 CB 1.582 33 residues pruned to eliminate duplicates Z: 37 40.302 2.111 0.821 0.675 0.944 0.667 CB 1.575 37 residues pruned to eliminate duplicates Z: 33 34.443 2.149 0.888 0.587 0.844 0.688 CB 1.636 33 residues pruned to eliminate duplicates Z: 54 39.356 2.056 0.803 0.544 0.925 0.528 CB 1.511 17 residues pruned to eliminate duplicates Z: 17 26.327 2.087 0.924 0.912 0.875 0.500 CB 1.327 17 residues pruned to eliminate duplicates Z: 37 41.576 2.110 0.883 0.640 0.972 0.556 CB 1.574 38 residues pruned to eliminate duplicates Z: 19 28.779 2.030 0.883 0.905 0.944 0.722 CB 1.337 19 residues pruned to eliminate duplicates Z: 36 43.032 2.110 1.000 0.703 0.971 0.714 CB 1.475 36 residues pruned to eliminate duplicates Z: 29 18.918 1.943 0.452 0.376 0.929 0.536 CA 1.559 29 residues pruned to eliminate duplicates Z: 18 13.592 2.014 0.477 0.442 0.824 0.647 CA 1.429 18 residues pruned to eliminate duplicates Z: 17 15.757 2.023 0.444 0.455 0.875 0.625 CA 1.614 17 residues pruned to eliminate duplicates Z: 20 15.962 1.980 0.487 0.393 0.842 0.526 CB 1.654 20 residues pruned to eliminate duplicates Z: 28 13.855 1.940 0.435 0.346 0.778 0.444 CA 1.456 28 residues pruned to eliminate duplicates Z: 24 17.451 1.957 0.551 0.410 0.870 0.565 CA 1.515 24 residues pruned to eliminate duplicates Z: 50 27.111 2.005 0.375 0.538 0.939 0.612 CB 1.442 50 residues pruned to eliminate duplicates Z: 16 14.190 2.048 0.646 0.448 0.867 0.667 CA 1.323 16 residues pruned to eliminate duplicates Z: 23 15.855 2.008 0.567 0.355 0.818 0.636 CA 1.536 23 residues pruned to eliminate duplicates Z: 15 20.109 2.142 0.572 0.534 0.929 0.786 CA 1.662 15 residues pruned to eliminate duplicates Z: 17 16.712 2.080 0.448 0.458 0.938 0.625 CA 1.545 17 residues pruned to eliminate duplicates Z: 16 12.291 2.074 0.472 0.431 0.800 0.600 CA 1.394 16 residues pruned to eliminate duplicates Z: 18 15.172 2.037 0.485 0.450 0.941 0.706 CA 1.361 18 residues pruned to eliminate duplicates Z: 17 13.310 2.076 0.241 0.458 0.938 0.750 CA 1.439 17 residues pruned to eliminate duplicates Z: 17 19.667 2.134 0.537 0.465 0.938 0.750 CB 1.656 17 residues pruned to eliminate duplicates Z: 24 16.296 1.806 0.626 0.483 0.913 0.522 CA 1.290 26 residues pruned to eliminate duplicates Z: 20 27.292 1.937 0.667 0.873 1.000 0.895 CB 1.412 18 residues pruned to eliminate duplicates Z: 19 17.447 1.905 0.494 0.825 1.000 0.611 CB 1.090 19 residues pruned to eliminate duplicates Z: 18 16.811 2.116 0.403 0.749 0.882 0.765 CB 1.246 18 residues pruned to eliminate duplicates Z: 22 22.421 2.051 0.632 0.654 0.905 0.762 CB 1.401 31 residues pruned to eliminate duplicates Z: 18 22.351 1.992 0.598 0.917 0.941 0.941 CB 1.277 18 residues pruned to eliminate duplicates Z: 23 20.845 2.017 0.582 0.660 0.909 0.682 CB 1.321 23 residues pruned to eliminate duplicates Z: 22 25.661 2.054 0.769 0.651 0.952 0.714 CB 1.405 22 residues pruned to eliminate duplicates Z: 40 27.505 2.010 0.665 0.555 0.923 0.641 CB 1.351 40 residues pruned to eliminate duplicates Z: 23 21.581 2.034 0.562 0.652 0.955 0.682 CB 1.317 23 residues pruned to eliminate duplicates Z: 24 20.794 1.964 0.684 0.633 0.957 0.739 CB 1.210 24 residues pruned to eliminate duplicates Z: 21 22.040 2.025 0.744 0.652 0.900 0.750 CB 1.347 21 residues pruned to eliminate duplicates Z: 22 23.504 2.022 0.643 0.682 1.000 0.714 CB 1.306 22 residues pruned to eliminate duplicates Z: 22 23.693 2.031 0.763 0.656 0.905 0.524 CB 1.380 22 residues pruned to eliminate duplicates Z: 22 22.935 1.995 0.845 0.611 0.905 0.619 CB 1.353 22 residues pruned to eliminate duplicates Z: 26 23.516 2.016 0.777 0.675 0.880 0.720 CB 1.269 21 residues pruned to eliminate duplicates Z: 19 24.802 1.932 0.724 0.879 1.000 0.889 CB 1.273 19 residues pruned to eliminate duplicates Z: 24 23.902 1.926 0.846 0.670 0.913 0.739 CB 1.312 24 residues pruned to eliminate duplicates Z: 25 21.469 2.025 0.724 0.710 0.875 0.792 CB 1.186 25 residues pruned to eliminate duplicates Z: 21 18.279 1.985 0.690 0.555 0.850 0.600 CB 1.359 21 residues pruned to eliminate duplicates Z: 29 18.400 1.933 0.743 0.586 0.857 0.571 CB 1.108 29 residues pruned to eliminate duplicates Z: 24 19.398 1.972 0.689 0.623 0.826 0.739 CB 1.310 24 residues pruned to eliminate duplicates Z: 8 8.425 1.967 0.359 0.498 0.857 0.857 CB 1.392 8 residues pruned to eliminate duplicates 6 1.413 1.737 0.155 0.302 0.800 0.800 CB 0.491 ? Z: 7 4.713 1.599 0.104 0.492 1.000 0.833 N 1.098 7 residues pruned to eliminate duplicates Z: 44 20.660 1.981 0.406 0.430 0.930 0.628 CB 1.307 44 residues pruned to eliminate duplicates Z: 16 11.764 2.021 0.474 0.302 0.867 0.200 CB 1.467 16 residues pruned to eliminate duplicates Z: 11 14.703 2.131 0.686 0.313 1.000 0.200 CA 1.593 11 residues pruned to eliminate duplicates Z: 20 15.435 2.026 0.619 0.338 0.947 0.421 CB 1.360 18 residues pruned to eliminate duplicates Z: 6 8.684 1.771 0.760 0.413 1.000 0.600 CB 1.364 6 residues pruned to eliminate duplicates Z: 18 13.716 2.059 0.514 0.396 1.000 0.529 CB 1.191 18 residues pruned to eliminate duplicates Z: 18 15.969 1.999 0.671 0.438 1.000 0.588 CB 1.236 18 residues pruned to eliminate duplicates Z: 19 15.512 2.006 0.600 0.483 1.000 0.611 CB 1.159 21 residues pruned to eliminate duplicates Z: 6 2.930 1.400 0.433 0.234 1.000 0.200 CA 0.890 6 residues pruned to eliminate duplicates Z: 46 37.075 2.158 0.549 0.591 0.933 0.622 CB 1.624 46 residues pruned to eliminate duplicates Z: 51 32.035 2.104 0.483 0.571 0.880 0.600 CB 1.541 51 residues pruned to eliminate duplicates Z: 47 34.745 2.097 0.511 0.591 0.935 0.674 CB 1.586 47 residues pruned to eliminate duplicates Z: 54 36.186 2.099 0.641 0.577 0.906 0.660 CB 1.479 54 residues pruned to eliminate duplicates Z: 41 37.158 2.167 0.589 0.625 0.950 0.575 CB 1.595 41 residues pruned to eliminate duplicates Z: 53 39.977 2.134 0.724 0.551 0.923 0.692 CB 1.553 53 residues pruned to eliminate duplicates Z: 46 34.828 2.116 0.481 0.607 0.933 0.644 CB 1.604 46 residues pruned to eliminate duplicates Z: 46 42.076 2.180 0.655 0.615 0.911 0.778 CB 1.711 46 residues pruned to eliminate duplicates Z: 38 38.098 2.198 0.551 0.652 0.946 0.649 CB 1.687 38 residues pruned to eliminate duplicates Z: 53 37.203 2.115 0.592 0.574 0.923 0.692 CB 1.546 53 residues pruned to eliminate duplicates Z: 46 38.636 2.155 0.597 0.619 0.933 0.733 CB 1.603 46 residues pruned to eliminate duplicates Z: 46 36.424 2.158 0.530 0.602 0.956 0.622 CB 1.562 46 residues pruned to eliminate duplicates Z: 38 37.024 2.202 0.555 0.637 0.946 0.730 CB 1.652 38 residues pruned to eliminate duplicates Z: 53 32.476 2.099 0.488 0.538 0.923 0.615 CB 1.506 84 residues pruned to eliminate duplicates Z: 20 36.593 2.137 1.047 0.823 1.000 0.842 CA 1.451 20 residues pruned to eliminate duplicates Z: 53 35.216 2.119 0.638 0.552 0.865 0.673 CB 1.544 53 residues pruned to eliminate duplicates Z: 38 41.115 2.196 0.845 0.616 0.892 0.676 CB 1.676 38 residues pruned to eliminate duplicates Z: 46 40.855 2.184 0.551 0.633 0.933 0.689 CB 1.699 46 residues pruned to eliminate duplicates Z: 56 40.593 2.080 0.669 0.599 0.945 0.691 CB 1.517 56 residues pruned to eliminate duplicates Z: 39 35.778 2.167 0.754 0.608 0.868 0.579 CB 1.588 39 residues pruned to eliminate duplicates Z: 54 38.950 2.121 0.651 0.560 0.925 0.660 CB 1.559 54 residues pruned to eliminate duplicates Z: 40 37.407 2.166 0.595 0.608 0.974 0.538 CB 1.605 40 residues pruned to eliminate duplicates Z: 39 40.322 2.204 0.644 0.614 0.974 0.632 CB 1.664 39 residues pruned to eliminate duplicates Z: 45 41.683 2.183 0.699 0.622 0.955 0.705 CB 1.581 45 residues pruned to eliminate duplicates Z: 42 28.663 2.085 0.570 0.558 0.878 0.585 CB 1.471 42 residues pruned to eliminate duplicates Z: 47 38.910 2.135 0.590 0.607 0.957 0.696 CB 1.596 47 residues pruned to eliminate duplicates Z: 37 40.895 2.201 0.716 0.634 0.944 0.639 CB 1.686 37 residues pruned to eliminate duplicates Z: 50 38.664 2.144 0.520 0.596 0.980 0.735 CB 1.578 50 residues pruned to eliminate duplicates Z: 53 40.140 2.142 0.630 0.571 0.942 0.654 CB 1.579 53 residues pruned to eliminate duplicates Z: 44 38.521 2.195 0.622 0.600 0.907 0.651 CB 1.654 44 residues pruned to eliminate duplicates Z: 53 39.705 2.141 0.650 0.559 0.942 0.654 CB 1.563 53 residues pruned to eliminate duplicates Z: 72 39.680 2.083 0.621 0.517 0.930 0.563 CB 1.475 72 residues pruned to eliminate duplicates Z: 45 33.728 2.168 0.574 0.575 0.886 0.591 CB 1.564 45 residues pruned to eliminate duplicates Z: 69 39.719 2.107 0.507 0.528 0.971 0.603 CB 1.520 69 residues pruned to eliminate duplicates Z: 60 32.403 2.083 0.529 0.512 0.898 0.576 CB 1.457 60 residues pruned to eliminate duplicates Z: 53 36.541 2.100 0.637 0.543 0.942 0.442 CB 1.500 53 residues pruned to eliminate duplicates Z: 45 38.578 2.152 0.642 0.613 0.955 0.682 CB 1.549 45 residues pruned to eliminate duplicates Z: 48 40.608 2.107 0.688 0.592 0.979 0.574 CB 1.559 48 residues pruned to eliminate duplicates Z: 39 29.747 2.139 0.541 0.546 0.947 0.632 CA 1.478 39 residues pruned to eliminate duplicates Z: 39 30.089 2.142 0.703 0.547 0.842 0.658 CA 1.518 39 residues pruned to eliminate duplicates Z: 9 8.236 2.133 0.274 0.386 0.750 0.625 CA 1.612 Z: 6 4.931 1.671 0.330 0.341 1.000 0.400 CA 1.180 6 residues pruned to eliminate duplicates Z: 48 29.975 2.033 0.723 0.476 0.915 0.553 CB 1.398 57 residues pruned to eliminate duplicates Z: 41 26.750 2.063 0.655 0.506 0.875 0.550 CA 1.406 41 residues pruned to eliminate duplicates Z: 10 5.214 2.049 0.248 0.079 0.889 0.778 CA 1.320 Z: 20 30.839 2.049 1.123 0.792 0.947 0.842 CA 1.329 4 residues pruned to eliminate duplicates Z: 15 34.569 2.237 0.967 0.882 1.000 0.714 CA 1.520 17 residues pruned to eliminate duplicates Z: 16 33.027 2.144 0.961 0.894 1.000 0.800 CA 1.455 15 residues pruned to eliminate duplicates Z: 17 31.525 2.048 1.046 0.890 1.000 0.750 CA 1.353 17 residues pruned to eliminate duplicates Z: 39 31.264 2.139 0.724 0.504 0.921 0.553 CB 1.488 64 residues pruned to eliminate duplicates Z: 32 37.885 2.183 0.936 0.555 1.000 0.710 CB 1.526 32 residues pruned to eliminate duplicates Z: 27 34.521 2.180 0.847 0.676 0.923 0.577 CB 1.549 27 residues pruned to eliminate duplicates Z: 59 39.149 2.071 0.700 0.592 0.931 0.621 CB 1.436 59 residues pruned to eliminate duplicates Z: 36 34.670 2.161 0.820 0.547 0.943 0.543 CA 1.510 36 residues pruned to eliminate duplicates Z: 34 31.098 2.123 0.839 0.518 0.939 0.636 CA 1.451 34 residues pruned to eliminate duplicates Z: 37 32.910 2.159 0.707 0.536 0.944 0.611 CA 1.522 37 residues pruned to eliminate duplicates Z: 34 29.025 2.141 0.736 0.512 0.879 0.636 CA 1.528 Z: 16 37.383 2.157 1.156 0.898 1.000 0.800 CA 1.484 16 residues pruned to eliminate duplicates Z: 34 30.535 2.159 0.764 0.534 0.879 0.636 CB 1.536 68 residues pruned to eliminate duplicates Z: 40 33.727 2.114 0.739 0.517 0.974 0.667 CA 1.483 40 residues pruned to eliminate duplicates Z: 39 29.931 2.127 0.757 0.517 0.868 0.632 CA 1.471 39 residues pruned to eliminate duplicates Z: 32 34.325 2.165 0.845 0.547 0.935 0.581 CA 1.575 32 residues pruned to eliminate duplicates Z: 39 32.753 2.124 0.762 0.523 0.947 0.684 CB 1.465 39 residues pruned to eliminate duplicates Z: 37 30.087 2.157 0.743 0.522 0.889 0.583 CA 1.467 37 residues pruned to eliminate duplicates Z: 34 31.354 2.141 0.836 0.553 0.909 0.455 CB 1.451 34 residues pruned to eliminate duplicates Z: 39 30.163 2.091 0.863 0.493 0.868 0.553 CB 1.456 39 residues pruned to eliminate duplicates Z: 40 31.659 2.101 0.816 0.508 0.897 0.538 CB 1.468 40 residues pruned to eliminate duplicates Z: 40 26.350 2.101 0.544 0.536 0.923 0.538 CA 1.359 40 residues pruned to eliminate duplicates Z: 28 29.842 2.142 0.788 0.615 1.000 0.630 CA 1.345 28 residues pruned to eliminate duplicates Z: 47 25.880 1.879 0.677 0.525 0.913 0.435 CB 1.294 57 residues pruned to eliminate duplicates Z: 58 40.490 2.094 0.687 0.598 0.930 0.596 CB 1.488 58 residues pruned to eliminate duplicates Z: 73 37.149 2.023 0.714 0.527 0.903 0.500 CB 1.361 83 residues pruned to eliminate duplicates Z: 21 17.316 1.965 0.590 0.636 0.850 0.600 CB 1.283 21 residues pruned to eliminate duplicates Z: 19 22.653 2.008 0.597 0.763 0.889 0.722 CB 1.483 19 residues pruned to eliminate duplicates Z: 20 18.401 1.997 0.608 0.704 0.842 0.737 CB 1.297 20 residues pruned to eliminate duplicates Z: 65 37.861 2.047 0.702 0.604 0.891 0.641 CB 1.381 65 residues pruned to eliminate duplicates Z: 33 26.091 2.022 0.774 0.591 0.906 0.562 CB 1.301 33 residues pruned to eliminate duplicates Z: 46 37.291 2.101 0.789 0.691 0.889 0.711 CB 1.397 46 residues pruned to eliminate duplicates Z: 59 36.678 2.077 0.730 0.590 0.879 0.603 CB 1.399 59 residues pruned to eliminate duplicates Z: 59 41.526 2.076 0.827 0.562 0.931 0.638 CB 1.454 59 residues pruned to eliminate duplicates Z: 60 39.275 2.071 0.686 0.602 0.915 0.678 CB 1.452 60 residues pruned to eliminate duplicates Z: 51 38.752 2.048 0.757 0.630 0.900 0.580 CB 1.497 51 residues pruned to eliminate duplicates Z: 53 41.044 2.106 0.768 0.610 0.942 0.635 CB 1.461 53 residues pruned to eliminate duplicates Z: 13 13.407 1.990 0.552 0.620 0.833 0.500 CB 1.343 13 residues pruned to eliminate duplicates Z: 56 39.621 2.080 0.831 0.588 0.891 0.564 CB 1.448 56 residues pruned to eliminate duplicates Z: 54 36.550 2.043 0.699 0.584 0.925 0.547 CB 1.444 54 residues pruned to eliminate duplicates Z: 19 21.831 1.913 0.643 0.692 0.889 0.667 CB 1.545 19 residues pruned to eliminate duplicates Z: 32 20.206 1.964 0.512 0.469 0.839 0.484 CB 1.503 32 residues pruned to eliminate duplicates Z: 68 35.942 2.052 0.627 0.500 0.910 0.537 CB 1.445 68 residues pruned to eliminate duplicates Z: 38 21.298 1.942 0.646 0.524 0.784 0.459 CB 1.365 38 residues pruned to eliminate duplicates Z: 22 10.666 1.839 0.488 0.355 0.762 0.476 CB 1.307 11 residues pruned to eliminate duplicates Z: 6 2.162 1.517 0.694 0.187 0.800 0.400 CA 0.684 6 residues pruned to eliminate duplicates Z: 13 9.971 1.769 0.740 0.325 0.833 0.417 O 1.361 13 residues pruned to eliminate duplicates Z: 10 8.107 2.012 0.482 0.388 0.778 0.556 CB 1.312 10 residues pruned to eliminate duplicates Z: 16 9.570 1.859 0.753 0.383 0.733 0.533 CB 1.171 16 residues pruned to eliminate duplicates Z: 14 13.394 1.938 0.322 0.509 1.000 0.462 CB 1.437 14 residues pruned to eliminate duplicates Z: 9 12.292 1.659 0.811 0.597 1.000 0.625 CB 1.319 9 residues pruned to eliminate duplicates Z: 10 8.772 1.886 0.570 0.366 0.778 0.333 CB 1.466 10 residues pruned to eliminate duplicates Z: 14 9.924 1.777 0.256 0.443 0.846 0.538 N 1.545 9 residues pruned to eliminate duplicates Z: 8 7.181 1.588 0.588 0.705 0.714 0.714 CB 1.250 8 residues pruned to eliminate duplicates Z: 10 14.001 2.080 0.593 0.394 1.000 0.444 CB 1.576 10 residues pruned to eliminate duplicates Z: 16 11.471 1.938 0.599 0.325 0.867 0.533 CB 1.337 16 residues pruned to eliminate duplicates Z: 13 14.788 1.961 0.614 0.355 1.000 0.583 CB 1.577 19 residues pruned to eliminate duplicates 372 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 14 D: 6 E: 26 F: 6 G: 19 H: 30 I: 23 J: 11 K: 39 L: 51 M: 29 N: 97 O: 7 CC for partial structure against native data = 29.07 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.594, Connect. = 0.702 for dens.mod. cycle 1 = 0.300, Contrast = 0.705, Connect. = 0.735 for dens.mod. cycle 2 = 0.300, Contrast = 0.829, Connect. = 0.764 for dens.mod. cycle 3 = 0.300, Contrast = 0.847, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.860, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.864, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.867, Connect. = 0.773 for dens.mod. cycle 7 = 0.300, Contrast = 0.867, Connect. = 0.774 for dens.mod. cycle 8 = 0.300, Contrast = 0.866, Connect. = 0.775 for dens.mod. cycle 9 = 0.300, Contrast = 0.865, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2730 peaks > 0.5 sigma used to seed fragment search Space for about 948 unique residues taking solvent into account 557 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 28.129 2.222 0.472 0.908 1.000 0.944 CA 1.440 B: 19 25.977 2.007 0.563 0.907 1.000 0.667 CB 1.387 C: 19 25.563 1.997 0.636 0.886 0.944 0.889 CB 1.409 19 residues pruned to eliminate duplicates D: 17 26.508 2.193 0.678 0.830 0.938 0.688 CA 1.445 E: 12 26.399 2.059 0.798 0.846 1.000 0.818 CB 1.597 12 residues pruned to eliminate duplicates F: 17 18.804 1.915 0.617 0.864 0.875 0.562 CA 1.273 G: 16 30.322 2.046 0.732 0.892 1.000 0.667 CA 1.587 H: 16 33.472 2.070 0.855 0.888 1.000 0.600 CB 1.621 16 residues pruned to eliminate duplicates I: 8 18.327 2.071 0.637 0.773 1.000 0.714 CA 1.605 J: 18 31.949 2.239 0.866 0.883 0.882 0.706 CA 1.519 19 residues pruned to eliminate duplicates K: 9 9.824 1.864 0.402 0.554 0.875 0.625 CB 1.441 L: 19 26.275 1.985 0.562 0.918 1.000 1.000 CA 1.408 19 residues pruned to eliminate duplicates M: 9 14.962 2.025 0.614 0.587 0.875 0.750 CA 1.701 N: 17 25.852 1.935 0.710 0.859 1.000 0.688 CA 1.437 17 residues pruned to eliminate duplicates O: 8 16.652 1.831 0.946 0.813 1.000 0.857 CB 1.346 7 residues pruned to eliminate duplicates P: 19 28.422 2.005 0.677 0.905 1.000 0.833 CB 1.417 19 residues pruned to eliminate duplicates Q: 18 29.947 2.058 0.784 0.894 0.941 0.647 CA 1.508 19 residues pruned to eliminate duplicates R: 18 22.686 1.874 0.595 0.894 1.000 0.882 CA 1.321 18 residues pruned to eliminate duplicates S: 14 22.964 2.085 0.924 0.924 0.923 0.538 CB 1.208 14 residues pruned to eliminate duplicates T: 20 27.709 1.916 0.680 0.921 1.000 0.842 CB 1.390 18 residues pruned to eliminate duplicates U: 15 22.900 2.036 0.620 0.907 0.929 0.857 CA 1.420 15 residues pruned to eliminate duplicates V: 16 29.645 2.231 0.871 0.843 1.000 0.800 CA 1.365 17 residues pruned to eliminate duplicates W: 19 20.693 1.872 0.675 0.922 1.000 0.944 CB 1.094 X: 10 14.602 1.903 0.886 0.543 0.889 0.556 CA 1.462 10 residues pruned to eliminate duplicates Y: 19 31.788 2.182 0.624 0.942 1.000 0.833 CA 1.466 19 residues pruned to eliminate duplicates Z: 16 6.757 1.727 0.528 0.214 0.667 0.467 CB 1.389 12 residues pruned to eliminate duplicates Z: 19 28.446 2.214 0.642 0.867 0.944 0.889 CA 1.429 19 residues pruned to eliminate duplicates Z: 16 21.667 2.191 0.367 0.851 0.933 0.733 CA 1.481 16 residues pruned to eliminate duplicates Z: 18 29.659 2.255 0.665 0.848 0.941 0.824 CA 1.511 18 residues pruned to eliminate duplicates Z: 19 38.642 2.219 0.939 0.906 0.944 0.722 CB 1.594 18 residues pruned to eliminate duplicates Z: 17 23.906 2.131 0.700 0.822 0.938 0.625 CA 1.331 16 residues pruned to eliminate duplicates Z: 20 28.325 1.928 0.652 0.895 1.000 0.895 CA 1.463 20 residues pruned to eliminate duplicates Z: 33 20.468 1.871 0.692 0.578 0.812 0.438 CB 1.305 27 residues pruned to eliminate duplicates Z: 14 18.177 1.761 0.423 0.895 1.000 0.846 CA 1.442 Z: 6 7.273 1.680 0.180 0.832 1.000 0.800 CA 1.231 Z: 11 17.431 1.696 0.955 0.845 0.900 0.700 CA 1.373 11 residues pruned to eliminate duplicates Z: 18 43.339 2.238 1.176 0.886 1.000 0.471 CA 1.558 19 residues pruned to eliminate duplicates Z: 52 32.498 2.045 0.700 0.506 0.902 0.608 CB 1.442 20 residues pruned to eliminate duplicates Z: 6 3.844 1.844 0.208 0.748 0.800 0.800 CB 0.773 6 residues pruned to eliminate duplicates Z: 18 37.683 2.196 1.006 0.918 1.000 0.529 CA 1.463 18 residues pruned to eliminate duplicates Z: 16 23.303 2.208 0.622 0.839 1.000 0.733 CA 1.254 16 residues pruned to eliminate duplicates Z: 19 20.397 1.936 0.395 0.895 1.000 0.889 CB 1.276 19 residues pruned to eliminate duplicates Z: 11 15.184 2.007 0.253 0.845 1.000 0.700 CA 1.420 10 residues pruned to eliminate duplicates Z: 19 35.867 2.046 0.937 0.919 1.000 0.778 CB 1.503 19 residues pruned to eliminate duplicates Z: 19 16.807 1.962 0.510 0.387 1.000 0.611 CB 1.507 7 residues pruned to eliminate duplicates Z: 18 29.099 2.013 0.715 0.927 1.000 0.882 CB 1.433 18 residues pruned to eliminate duplicates Z: 21 20.009 2.064 0.917 0.352 0.950 0.550 CB 1.397 22 residues pruned to eliminate duplicates Z: 17 28.203 2.259 0.661 0.882 1.000 0.812 CA 1.360 17 residues pruned to eliminate duplicates Z: 7 7.823 1.816 0.518 0.561 0.833 0.667 N 1.311 Z: 31 19.623 1.809 0.742 0.558 0.900 0.367 CB 1.194 Z: 33 29.690 2.151 0.557 0.641 0.906 0.781 CA 1.515 33 residues pruned to eliminate duplicates Z: 14 11.538 2.104 0.428 0.395 1.000 0.615 CB 1.191 Z: 19 40.994 2.184 1.029 0.925 1.000 0.556 CB 1.530 19 residues pruned to eliminate duplicates Z: 15 17.787 1.756 0.806 0.893 0.929 0.857 CA 1.159 15 residues pruned to eliminate duplicates Z: 23 13.074 2.031 0.408 0.388 0.909 0.500 CB 1.207 14 residues pruned to eliminate duplicates Z: 48 33.068 2.071 0.543 0.548 0.936 0.745 CB 1.539 29 residues pruned to eliminate duplicates Z: 39 20.323 1.785 0.629 0.494 0.921 0.500 CB 1.237 31 residues pruned to eliminate duplicates Z: 43 32.769 2.101 0.735 0.558 0.881 0.762 CB 1.488 44 residues pruned to eliminate duplicates Z: 18 22.015 1.829 0.832 0.819 0.941 0.588 CA 1.283 18 residues pruned to eliminate duplicates Z: 18 42.696 2.258 1.140 0.886 1.000 0.882 CA 1.546 18 residues pruned to eliminate duplicates Z: 8 10.904 1.719 0.536 0.731 0.857 0.286 O 1.480 8 residues pruned to eliminate duplicates Z: 31 32.922 2.180 0.563 0.587 0.967 0.733 CB 1.679 31 residues pruned to eliminate duplicates Z: 10 18.426 2.145 0.306 0.918 1.000 0.889 CA 1.546 10 residues pruned to eliminate duplicates Z: 19 17.764 1.854 0.587 0.798 0.889 0.833 CA 1.233 19 residues pruned to eliminate duplicates Z: 19 38.383 2.133 1.017 0.902 1.000 0.333 CA 1.500 19 residues pruned to eliminate duplicates Z: 8 15.590 2.007 0.902 0.476 1.000 0.429 CB 1.582 12 residues pruned to eliminate duplicates Z: 7 4.010 1.732 -0.208 0.616 0.833 0.500 C 1.283 Z: 16 32.177 2.210 0.914 0.873 0.933 0.667 CB 1.533 17 residues pruned to eliminate duplicates Z: 36 18.158 1.892 0.412 0.424 0.914 0.714 CB 1.360 36 residues pruned to eliminate duplicates Z: 11 8.849 1.878 0.594 0.370 0.700 0.500 CB 1.535 Z: 7 8.376 1.902 0.571 0.511 0.833 0.500 CA 1.358 7 residues pruned to eliminate duplicates Z: 10 17.358 1.678 0.867 0.839 1.000 0.667 CB 1.379 9 residues pruned to eliminate duplicates Z: 14 26.081 2.128 0.869 0.879 0.923 0.769 CA 1.428 14 residues pruned to eliminate duplicates Z: 15 23.308 2.134 0.769 0.846 0.929 0.643 CA 1.321 14 residues pruned to eliminate duplicates Z: 14 11.272 1.796 0.643 0.363 0.923 0.538 CB 1.330 Z: 6 4.269 1.621 0.855 0.482 0.800 0.600 CA 0.809 Z: 46 38.168 2.154 0.590 0.614 0.978 0.689 CA 1.525 50 residues pruned to eliminate duplicates Z: 11 13.014 1.887 0.335 0.614 1.000 0.500 CA 1.467 9 residues pruned to eliminate duplicates Z: 18 8.650 1.780 0.333 0.311 0.765 0.529 O 1.426 7 residues pruned to eliminate duplicates Z: 15 19.830 2.108 0.649 0.495 0.929 0.786 CA 1.651 9 residues pruned to eliminate duplicates Z: 6 2.751 1.644 0.477 0.374 0.600 0.400 N 0.967 Z: 9 11.415 1.685 0.815 0.597 0.875 0.750 CA 1.376 Z: 21 26.522 2.032 1.012 0.511 0.950 0.450 CB 1.510 21 residues pruned to eliminate duplicates Z: 17 16.700 1.885 0.573 0.553 0.938 0.812 CA 1.427 14 residues pruned to eliminate duplicates Z: 19 40.978 2.181 1.060 0.912 1.000 0.778 CA 1.522 19 residues pruned to eliminate duplicates Z: 18 22.058 1.995 0.580 0.921 0.941 0.882 CB 1.268 18 residues pruned to eliminate duplicates Z: 15 23.041 2.134 0.725 0.846 0.857 0.857 CB 1.450 15 residues pruned to eliminate duplicates Z: 16 16.485 1.794 0.700 0.831 0.933 0.800 CA 1.124 16 residues pruned to eliminate duplicates Z: 19 18.948 1.917 0.325 0.941 1.000 0.944 CB 1.220 19 residues pruned to eliminate duplicates Z: 14 13.555 1.756 1.083 0.576 0.769 0.692 CB 1.241 Z: 17 23.410 1.994 0.603 0.912 1.000 0.688 CA 1.297 17 residues pruned to eliminate duplicates Z: 6 5.581 1.704 0.573 0.586 0.800 0.600 N 1.072 Z: 20 8.473 1.741 0.370 0.405 0.895 0.526 CB 1.006 Z: 14 18.695 1.781 0.568 0.869 1.000 0.923 CB 1.356 14 residues pruned to eliminate duplicates Z: 9 18.331 1.681 0.972 0.853 1.000 0.750 CB 1.444 9 residues pruned to eliminate duplicates Z: 22 16.904 1.906 0.537 0.465 0.952 0.476 CB 1.370 21 residues pruned to eliminate duplicates Z: 18 28.517 2.232 0.631 0.862 1.000 0.882 CA 1.395 18 residues pruned to eliminate duplicates Z: 8 5.314 1.725 -0.104 0.531 1.000 0.857 CB 1.260 Z: 6 4.492 1.451 0.990 0.599 0.800 0.600 CB 0.792 Z: 17 25.929 1.931 0.641 0.888 1.000 0.438 CB 1.474 17 residues pruned to eliminate duplicates Z: 7 8.288 1.843 0.373 0.803 1.000 0.667 CB 1.026 7 residues pruned to eliminate duplicates Z: 46 39.987 2.164 0.666 0.600 0.911 0.667 CB 1.650 47 residues pruned to eliminate duplicates Z: 8 5.577 1.794 0.876 0.877 1.000 0.857 CB 0.455 8 residues pruned to eliminate duplicates Z: 15 20.789 1.724 0.875 0.835 1.000 0.571 CB 1.287 17 residues pruned to eliminate duplicates Z: 18 28.168 2.049 0.656 0.910 1.000 0.706 CB 1.428 18 residues pruned to eliminate duplicates Z: 6 4.431 1.852 0.094 0.375 1.000 0.600 CA 1.117 Z: 10 9.754 1.861 0.292 0.640 1.000 0.889 CB 1.186 7 residues pruned to eliminate duplicates Z: 18 29.047 2.022 0.878 0.898 0.882 0.588 CB 1.504 18 residues pruned to eliminate duplicates Z: 8 10.738 1.822 0.723 0.833 0.714 0.429 CA 1.358 8 residues pruned to eliminate duplicates Z: 15 23.721 2.068 0.789 0.909 0.929 0.571 CA 1.310 16 residues pruned to eliminate duplicates Z: 13 27.272 1.937 1.032 0.861 1.000 0.917 CA 1.470 16 residues pruned to eliminate duplicates Z: 19 34.593 2.120 0.839 0.883 1.000 0.556 CB 1.512 28 residues pruned to eliminate duplicates Z: 9 12.387 1.899 0.731 0.618 1.000 0.750 CB 1.192 11 residues pruned to eliminate duplicates Z: 12 8.294 1.970 0.364 0.231 0.818 0.455 N 1.555 12 residues pruned to eliminate duplicates Z: 18 30.800 1.977 1.046 0.941 1.000 0.824 CB 1.282 19 residues pruned to eliminate duplicates Z: 23 12.179 1.916 0.381 0.357 0.864 0.409 CB 1.326 23 residues pruned to eliminate duplicates Z: 6 7.986 1.834 0.866 0.649 1.000 0.600 CB 0.909 Z: 15 21.568 1.987 0.862 0.871 0.857 0.500 CB 1.325 15 residues pruned to eliminate duplicates Z: 6 6.949 1.743 1.106 0.512 0.800 0.800 CB 1.046 Z: 7 4.767 1.860 0.287 0.378 0.833 0.833 CB 1.112 Z: 17 24.922 2.164 0.757 0.841 0.875 0.625 CA 1.397 17 residues pruned to eliminate duplicates Z: 11 5.687 1.604 0.362 0.363 0.800 0.400 CA 1.193 Z: 19 25.488 1.981 0.653 0.915 1.000 0.889 CB 1.296 19 residues pruned to eliminate duplicates Z: 6 3.632 1.398 0.828 0.633 0.800 0.600 CB 0.701 Z: 19 24.800 2.015 0.321 0.938 1.000 0.944 CB 1.528 19 residues pruned to eliminate duplicates Z: 15 20.243 1.981 0.936 0.883 0.857 0.643 CA 1.190 15 residues pruned to eliminate duplicates Z: 29 22.328 1.983 0.723 0.599 0.786 0.536 CB 1.429 29 residues pruned to eliminate duplicates Z: 7 5.246 1.562 0.362 0.560 0.833 0.833 N 1.140 Z: 55 34.427 2.112 0.542 0.563 0.907 0.685 CB 1.492 55 residues pruned to eliminate duplicates Z: 11 8.578 1.825 0.043 0.584 1.000 0.700 CB 1.314 Z: 7 4.549 1.386 0.160 0.712 1.000 0.667 N 0.953 Z: 8 4.980 1.601 1.137 0.211 0.714 0.429 CB 1.084 Z: 19 25.681 2.006 0.702 0.934 0.944 0.889 CB 1.309 19 residues pruned to eliminate duplicates Z: 6 7.088 1.781 0.905 0.488 1.000 0.600 CB 0.945 Z: 9 7.059 1.832 0.568 0.656 0.875 0.750 CB 0.859 Z: 19 20.799 2.056 0.567 0.488 0.944 0.611 CB 1.631 19 residues pruned to eliminate duplicates Z: 12 8.708 1.891 0.492 0.382 0.727 0.455 CB 1.451 9 residues pruned to eliminate duplicates Z: 37 22.887 1.993 0.428 0.576 0.861 0.583 CB 1.447 29 residues pruned to eliminate duplicates Z: 43 34.735 2.095 0.783 0.557 0.905 0.571 CB 1.501 42 residues pruned to eliminate duplicates Z: 39 37.469 2.176 0.553 0.631 0.974 0.842 CB 1.633 39 residues pruned to eliminate duplicates Z: 15 28.955 2.107 1.149 0.931 0.929 0.714 CB 1.286 15 residues pruned to eliminate duplicates Z: 6 3.170 1.519 0.306 0.531 0.800 0.400 CB 0.867 Z: 16 19.899 1.891 0.655 0.826 1.000 0.867 CA 1.238 16 residues pruned to eliminate duplicates Z: 17 4.809 1.611 0.356 0.325 0.750 0.438 CB 0.890 Z: 7 6.056 1.679 0.623 0.725 0.833 0.667 CB 0.889 Z: 18 17.204 1.948 0.684 0.463 0.941 0.765 CB 1.404 14 residues pruned to eliminate duplicates Z: 16 11.564 1.943 0.341 0.350 0.933 0.867 CB 1.445 16 residues pruned to eliminate duplicates Z: 19 22.590 1.957 0.475 0.929 1.000 0.889 CB 1.292 19 residues pruned to eliminate duplicates Z: 16 22.893 1.968 0.967 0.867 0.867 0.600 CA 1.288 16 residues pruned to eliminate duplicates Z: 10 14.948 1.750 0.756 0.730 0.889 0.667 CA 1.484 10 residues pruned to eliminate duplicates Z: 19 19.892 2.011 0.142 0.882 0.944 0.889 CB 1.564 19 residues pruned to eliminate duplicates Z: 13 27.049 2.019 0.977 0.897 1.000 0.667 CA 1.401 13 residues pruned to eliminate duplicates Z: 16 19.589 1.951 0.337 0.884 1.000 0.867 CA 1.401 16 residues pruned to eliminate duplicates Z: 6 3.518 1.434 0.671 0.396 0.800 0.600 N 0.916 Z: 14 9.409 1.780 0.356 0.473 0.846 0.538 CB 1.314 16 residues pruned to eliminate duplicates Z: 11 6.557 1.708 0.442 0.340 0.800 0.400 CB 1.253 8 residues pruned to eliminate duplicates Z: 14 21.302 1.896 0.749 0.821 0.923 0.769 CB 1.461 14 residues pruned to eliminate duplicates Z: 11 8.577 1.762 0.410 0.537 0.900 0.700 CB 1.170 11 residues pruned to eliminate duplicates Z: 6 4.432 1.746 0.372 0.881 1.000 0.600 CB 0.599 Z: 10 21.885 1.961 0.811 0.726 1.000 0.667 CB 1.676 9 residues pruned to eliminate duplicates Z: 7 21.502 2.110 0.868 0.901 1.000 1.000 CB 1.590 7 residues pruned to eliminate duplicates Z: 6 4.294 1.548 0.323 0.715 0.800 0.800 CB 0.965 Z: 9 5.386 1.658 0.621 0.261 0.750 0.375 CA 1.241 Z: 10 15.799 2.008 0.815 0.700 0.889 0.556 CB 1.355 9 residues pruned to eliminate duplicates Z: 9 5.152 1.671 0.254 0.672 0.875 0.625 CB 0.848 9 residues pruned to eliminate duplicates Z: 40 34.848 2.107 0.690 0.580 0.923 0.615 CB 1.571 40 residues pruned to eliminate duplicates Z: 7 6.685 1.565 0.483 0.547 1.000 0.500 CA 1.123 8 residues pruned to eliminate duplicates Z: 18 21.864 2.079 0.942 0.394 1.000 0.529 CB 1.469 18 residues pruned to eliminate duplicates Z: 17 21.679 1.894 0.691 0.851 0.875 0.625 CA 1.432 17 residues pruned to eliminate duplicates Z: 6 7.797 1.740 1.084 0.608 0.800 0.600 N 1.085 6 residues pruned to eliminate duplicates Z: 6 11.445 1.856 0.426 0.891 1.000 1.000 CA 1.390 6 residues pruned to eliminate duplicates Z: 14 16.478 1.802 0.543 0.902 1.000 0.846 CA 1.172 14 residues pruned to eliminate duplicates Z: 7 4.009 1.932 0.184 0.902 1.000 1.000 CB 0.510 Z: 28 15.042 1.790 0.521 0.513 0.852 0.667 CB 1.233 28 residues pruned to eliminate duplicates Z: 19 25.724 1.958 0.616 0.923 1.000 0.778 CB 1.347 19 residues pruned to eliminate duplicates Z: 11 13.072 1.936 0.699 0.391 0.900 0.600 CA 1.567 11 residues pruned to eliminate duplicates Z: 22 23.987 2.146 0.781 0.417 1.000 0.762 CB 1.494 22 residues pruned to eliminate duplicates Z: 16 9.022 1.834 0.172 0.387 0.933 0.533 CB 1.309 16 residues pruned to eliminate duplicates Z: 10 5.201 1.590 0.389 0.494 0.667 0.556 CB 1.185 7 residues pruned to eliminate duplicates Z: 14 27.255 2.117 1.064 0.863 0.923 0.615 CA 1.375 14 residues pruned to eliminate duplicates Z: 15 14.960 1.940 0.544 0.435 0.929 0.643 CA 1.537 10 residues pruned to eliminate duplicates Z: 7 2.482 1.608 0.288 0.318 0.667 0.500 CB 0.897 Z: 58 32.783 2.015 0.620 0.527 0.895 0.579 CB 1.447 58 residues pruned to eliminate duplicates Z: 14 12.564 1.762 0.811 0.837 0.692 0.462 CB 1.180 14 residues pruned to eliminate duplicates Z: 18 11.246 1.988 0.318 0.470 0.882 0.529 CB 1.216 18 residues pruned to eliminate duplicates Z: 15 19.727 2.019 0.527 0.919 1.000 1.000 CA 1.205 15 residues pruned to eliminate duplicates Z: 6 3.076 1.635 -0.029 0.477 0.800 0.600 CB 1.108 7 residues pruned to eliminate duplicates Z: 8 5.783 1.767 0.122 0.603 1.000 0.714 CB 1.000 Z: 6 5.250 1.726 0.881 0.507 0.600 0.600 CA 1.197 6 residues pruned to eliminate duplicates Z: 28 28.407 2.176 0.524 0.693 0.926 0.704 CA 1.493 28 residues pruned to eliminate duplicates Z: 6 7.112 1.617 1.259 0.638 1.000 0.400 CB 0.765 Z: 7 2.440 1.372 0.231 0.411 0.667 0.333 CB 0.971 Z: 16 17.482 1.705 0.795 0.879 0.933 0.800 CA 1.146 16 residues pruned to eliminate duplicates Z: 17 4.787 1.521 0.173 0.323 0.688 0.375 CB 1.186 8 residues pruned to eliminate duplicates Z: 6 5.130 1.248 0.655 0.795 1.000 0.800 N 0.858 Z: 18 21.047 1.986 0.622 0.885 1.000 0.706 CB 1.144 18 residues pruned to eliminate duplicates Z: 12 4.425 1.777 0.124 0.188 0.818 0.273 CB 1.187 12 residues pruned to eliminate duplicates Z: 6 4.380 1.539 0.429 0.554 1.000 0.600 CB 0.845 Z: 7 2.903 1.894 -0.227 0.360 1.000 0.667 CB 0.940 7 residues pruned to eliminate duplicates Z: 19 10.791 1.724 0.587 0.280 0.889 0.500 CB 1.341 15 residues pruned to eliminate duplicates Z: 15 21.154 1.846 0.917 0.892 0.929 0.714 CA 1.236 15 residues pruned to eliminate duplicates Z: 6 3.593 1.534 0.331 0.568 0.800 0.200 N 0.920 Z: 6 4.071 1.679 0.372 0.585 0.800 0.600 N 0.911 Z: 24 18.520 1.952 0.726 0.376 0.913 0.522 CB 1.433 24 residues pruned to eliminate duplicates Z: 17 28.740 2.076 0.756 0.910 1.000 0.812 CB 1.398 17 residues pruned to eliminate duplicates Z: 18 19.195 2.020 0.869 0.365 0.941 0.588 CA 1.514 18 residues pruned to eliminate duplicates 6 1.971 1.835 -0.155 0.298 0.800 0.800 CB 0.890 ? Z: 9 4.466 1.593 0.538 0.284 0.750 0.375 CB 1.096 10 residues pruned to eliminate duplicates Z: 13 28.399 1.982 0.922 0.876 1.000 0.917 CA 1.564 13 residues pruned to eliminate duplicates Z: 17 19.770 2.190 0.223 0.894 1.000 0.875 CA 1.323 17 residues pruned to eliminate duplicates Z: 18 25.731 1.988 1.040 0.897 0.941 0.765 CB 1.170 18 residues pruned to eliminate duplicates Z: 7 4.847 1.777 0.189 0.522 0.833 0.667 CA 1.100 7 residues pruned to eliminate duplicates Z: 15 21.882 1.720 0.906 0.865 1.000 0.571 CB 1.306 15 residues pruned to eliminate duplicates Z: 7 3.314 1.657 0.262 0.557 0.667 0.500 CB 0.918 7 residues pruned to eliminate duplicates Z: 7 12.253 1.957 0.553 0.509 1.000 0.333 CB 1.632 11 residues pruned to eliminate duplicates Z: 6 3.234 1.407 0.471 0.316 0.800 0.600 CB 1.071 6 residues pruned to eliminate duplicates Z: 15 14.472 2.008 0.488 0.474 0.929 0.714 CB 1.431 14 residues pruned to eliminate duplicates Z: 20 29.177 2.226 0.828 0.716 0.947 0.684 CA 1.428 18 residues pruned to eliminate duplicates Z: 9 4.893 1.839 0.289 0.261 0.750 0.500 CB 1.279 8 residues pruned to eliminate duplicates Z: 19 6.741 1.755 0.366 0.283 0.833 0.500 CB 1.016 15 residues pruned to eliminate duplicates Z: 15 18.469 1.709 0.622 0.884 1.000 0.929 CA 1.287 15 residues pruned to eliminate duplicates Z: 15 19.257 1.829 0.892 0.891 0.929 0.643 CB 1.151 15 residues pruned to eliminate duplicates Z: 12 5.653 1.689 0.039 0.281 1.000 0.273 CB 1.243 Z: 47 35.065 2.148 0.546 0.556 0.891 0.652 CB 1.655 47 residues pruned to eliminate duplicates Z: 14 19.097 2.041 1.075 0.783 0.846 0.615 CB 1.152 14 residues pruned to eliminate duplicates Z: 8 6.942 1.775 0.588 0.467 1.000 0.429 CB 0.963 8 residues pruned to eliminate duplicates Z: 8 7.944 1.884 0.346 0.496 0.857 0.714 CB 1.387 8 residues pruned to eliminate duplicates Z: 17 11.095 1.864 0.385 0.385 0.938 0.688 CB 1.294 17 residues pruned to eliminate duplicates Z: 9 5.293 1.761 0.482 0.533 0.750 0.500 CB 0.925 9 residues pruned to eliminate duplicates Z: 12 8.264 1.820 0.376 0.490 0.818 0.545 CA 1.228 11 residues pruned to eliminate duplicates Z: 7 4.375 1.684 0.028 0.824 1.000 0.667 CB 0.779 7 residues pruned to eliminate duplicates Z: 9 4.928 1.538 0.676 0.265 0.750 0.375 O 1.178 16 residues pruned to eliminate duplicates Z: 16 14.346 1.744 0.471 0.877 1.000 0.800 CA 1.049 16 residues pruned to eliminate duplicates Z: 16 21.689 1.972 0.502 0.905 1.000 0.800 CA 1.346 16 residues pruned to eliminate duplicates Z: 8 5.449 1.588 0.050 0.684 0.857 0.286 CB 1.218 Z: 8 13.300 1.779 0.769 0.665 1.000 0.714 CB 1.371 Z: 8 3.932 1.577 0.352 0.249 0.857 0.429 CB 1.086 Z: 12 7.041 1.828 0.288 0.401 0.909 0.273 CA 1.101 10 residues pruned to eliminate duplicates Z: 6 3.881 1.706 0.266 0.813 1.000 1.000 CB 0.612 Z: 8 5.357 1.406 0.911 0.512 0.857 0.429 CB 0.869 6 residues pruned to eliminate duplicates Z: 7 5.292 1.415 0.315 0.843 1.000 0.833 CB 0.865 6 1.982 1.421 0.790 0.482 0.600 0.600 CB 0.591 ? Z: 12 21.667 1.811 0.901 0.888 1.000 0.636 CA 1.367 12 residues pruned to eliminate duplicates Z: 9 3.550 1.668 0.276 0.369 0.750 0.500 CB 0.905 Z: 33 39.967 2.167 0.857 0.671 0.938 0.750 CA 1.600 33 residues pruned to eliminate duplicates Z: 15 22.451 1.822 0.986 0.918 1.000 0.857 CB 1.170 15 residues pruned to eliminate duplicates Z: 7 5.617 1.543 0.870 0.250 0.833 0.500 C 1.272 Z: 6 3.755 1.663 0.238 0.654 0.600 0.000 CB 1.178 Z: 10 4.112 1.670 0.268 0.205 0.889 0.444 CB 1.033 Z: 6 2.762 1.382 0.287 0.611 1.000 1.000 N 0.625 Z: 15 16.084 1.760 0.504 0.882 1.000 0.857 CA 1.175 15 residues pruned to eliminate duplicates 6 1.979 1.669 0.037 0.299 0.600 0.600 CB 1.066 ? Z: 44 21.644 1.869 0.541 0.502 0.814 0.465 CB 1.405 68 residues pruned to eliminate duplicates Z: 26 23.938 2.186 0.583 0.563 0.840 0.520 CB 1.548 27 residues pruned to eliminate duplicates Z: 14 10.172 1.851 0.433 0.314 0.923 0.538 CB 1.415 14 residues pruned to eliminate duplicates Z: 6 4.029 1.617 0.376 0.569 1.000 0.600 CB 0.758 6 residues pruned to eliminate duplicates Z: 6 4.587 1.528 0.529 0.459 0.800 0.400 CA 1.144 Z: 7 2.492 1.491 0.146 0.351 0.833 0.333 N 0.839 7 residues pruned to eliminate duplicates Z: 41 42.310 2.156 0.740 0.630 0.950 0.700 CB 1.661 41 residues pruned to eliminate duplicates Z: 11 7.494 1.712 0.639 0.386 0.800 0.500 CB 1.192 11 residues pruned to eliminate duplicates Z: 8 3.738 1.417 0.773 0.330 0.857 0.286 CA 0.791 Z: 7 2.909 1.446 0.857 0.430 0.667 0.333 CB 0.713 Z: 8 14.111 1.911 0.546 0.795 1.000 0.714 CA 1.394 8 residues pruned to eliminate duplicates Z: 17 9.215 1.639 0.443 0.456 0.750 0.375 N 1.358 17 residues pruned to eliminate duplicates Z: 18 10.188 1.904 0.244 0.374 0.941 0.647 CB 1.268 18 residues pruned to eliminate duplicates Z: 7 4.458 1.595 0.065 0.598 0.833 0.500 CB 1.171 Z: 6 5.945 1.538 0.663 0.596 1.000 0.800 CA 0.949 Z: 6 4.738 1.558 0.630 0.598 0.800 0.600 CA 0.949 6 residues pruned to eliminate duplicates Z: 11 6.735 1.814 0.237 0.274 0.800 0.300 CB 1.533 11 residues pruned to eliminate duplicates Z: 6 13.306 2.020 0.731 0.685 1.000 0.800 CA 1.436 6 residues pruned to eliminate duplicates Z: 9 15.597 1.696 1.431 0.744 0.875 0.750 CA 1.229 9 residues pruned to eliminate duplicates Z: 14 2.916 1.476 0.346 0.173 0.769 0.308 CB 0.786 14 residues pruned to eliminate duplicates Z: 8 2.739 1.498 0.443 0.401 0.571 0.429 CB 0.930 8 residues pruned to eliminate duplicates Z: 8 3.122 1.642 0.094 0.509 0.714 0.429 CB 0.912 Z: 8 4.239 1.363 0.361 0.594 0.857 0.286 C 0.922 Z: 15 30.959 2.247 0.944 0.858 1.000 0.786 CA 1.395 15 residues pruned to eliminate duplicates Z: 9 7.068 1.805 0.449 0.631 0.750 0.625 CB 1.126 Z: 26 23.659 2.098 0.573 0.552 0.920 0.720 CA 1.482 32 residues pruned to eliminate duplicates Z: 7 3.246 1.543 -0.081 0.835 1.000 0.667 CB 0.700 7 residues pruned to eliminate duplicates Z: 7 2.416 1.192 0.649 0.320 0.667 0.333 CB 0.918 6 1.681 1.468 0.078 0.100 0.600 0.600 O 1.320 ? Z: 13 4.592 1.652 0.469 0.359 0.833 0.583 CB 0.763 16 residues pruned to eliminate duplicates Z: 8 4.695 1.645 0.082 0.611 0.857 0.714 CB 1.047 Z: 23 20.136 1.957 0.666 0.630 0.818 0.591 CB 1.423 23 residues pruned to eliminate duplicates Z: 11 25.395 2.196 0.798 0.819 1.000 0.900 CA 1.542 11 residues pruned to eliminate duplicates Z: 13 8.508 1.799 0.535 0.532 0.750 0.500 CB 1.149 13 residues pruned to eliminate duplicates Z: 13 5.364 1.693 0.097 0.219 1.000 0.583 CB 1.160 13 residues pruned to eliminate duplicates Z: 7 8.936 1.755 0.677 0.570 1.000 0.333 CB 1.159 7 residues pruned to eliminate duplicates Z: 6 5.337 1.639 0.595 0.583 0.800 0.600 CA 1.054 6 residues pruned to eliminate duplicates Z: 18 23.627 1.977 0.856 0.750 0.882 0.588 CA 1.416 18 residues pruned to eliminate duplicates Z: 7 5.988 1.602 -0.068 0.760 1.000 0.667 CA 1.299 7 residues pruned to eliminate duplicates Z: 6 5.916 1.788 0.344 0.811 1.000 0.800 CB 0.839 6 residues pruned to eliminate duplicates 6 1.554 1.662 0.550 0.459 1.000 0.800 CB 0.281 ? Z: 30 14.320 1.835 0.519 0.588 0.862 0.448 CB 1.017 30 residues pruned to eliminate duplicates Z: 7 9.791 1.780 0.198 0.783 1.000 0.333 N 1.460 Z: 17 28.728 2.036 0.795 0.914 1.000 0.812 CB 1.390 17 residues pruned to eliminate duplicates Z: 10 3.941 1.307 0.683 0.351 0.778 0.556 N 0.902 Z: 33 12.441 1.786 0.481 0.342 0.719 0.531 CB 1.374 33 residues pruned to eliminate duplicates Z: 7 5.310 1.733 0.066 0.789 1.000 1.000 CB 0.910 Z: 10 3.364 1.502 0.555 0.183 0.778 0.333 CB 0.904 10 residues pruned to eliminate duplicates Z: 7 3.797 1.483 0.591 0.323 0.833 0.333 CB 0.959 7 1.786 1.286 0.150 0.257 0.833 0.500 CB 0.782 ? Z: 9 3.786 1.513 0.842 0.282 0.750 0.500 CB 0.819 Z: 17 24.586 1.991 0.971 0.779 0.938 0.625 CB 1.305 17 residues pruned to eliminate duplicates Z: 6 3.489 1.713 -0.080 0.614 1.000 0.600 CB 0.888 6 residues pruned to eliminate duplicates Z: 9 9.132 1.922 0.327 0.411 1.000 0.625 CB 1.389 9 residues pruned to eliminate duplicates Z: 13 11.043 1.788 0.704 0.361 0.917 0.583 CB 1.325 13 residues pruned to eliminate duplicates Z: 14 3.866 1.583 0.554 0.406 0.692 0.385 CB 0.695 Z: 17 18.537 1.981 0.225 0.918 0.938 0.875 CB 1.437 17 residues pruned to eliminate duplicates Z: 15 14.428 1.851 0.758 0.582 0.786 0.500 CB 1.394 15 residues pruned to eliminate duplicates Z: 8 3.985 1.731 0.012 0.380 0.857 0.571 CB 1.139 4 residues pruned to eliminate duplicates Z: 8 2.914 1.780 0.254 0.071 0.714 0.429 CB 1.209 8 residues pruned to eliminate duplicates Z: 13 14.828 2.070 0.496 0.490 0.917 0.500 CB 1.524 13 residues pruned to eliminate duplicates Z: 6 3.161 1.271 0.275 0.424 1.000 0.600 CB 0.945 Z: 9 8.350 1.859 0.386 0.440 0.875 0.375 CB 1.393 9 residues pruned to eliminate duplicates Z: 11 9.374 1.496 0.613 0.746 1.000 0.500 CB 0.987 11 residues pruned to eliminate duplicates Z: 20 17.817 1.981 0.680 0.599 0.947 0.526 CB 1.180 20 residues pruned to eliminate duplicates Z: 11 4.613 1.387 0.749 0.407 0.800 0.300 CB 0.829 Z: 11 9.461 1.694 0.314 0.537 0.900 0.800 CB 1.440 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 8.992 1.883 0.439 0.575 1.000 0.667 CB 1.261 7 residues pruned to eliminate duplicates Z: 9 9.054 1.836 0.592 0.439 0.875 0.500 CB 1.333 9 residues pruned to eliminate duplicates Z: 8 7.839 1.905 0.301 0.523 0.857 0.571 CB 1.363 8 residues pruned to eliminate duplicates Z: 7 8.756 1.851 0.611 0.668 0.833 0.667 CB 1.232 6 residues pruned to eliminate duplicates Z: 7 4.384 1.197 1.273 0.473 0.833 0.333 O 0.812 7 residues pruned to eliminate duplicates Z: 17 7.082 1.538 0.461 0.258 0.938 0.500 CB 1.109 14 residues pruned to eliminate duplicates Z: 7 3.134 1.524 0.585 0.318 0.667 0.500 CA 0.971 7 residues pruned to eliminate duplicates Z: 15 15.626 2.059 0.591 0.431 1.000 0.643 CB 1.369 15 residues pruned to eliminate duplicates Z: 16 13.983 1.991 0.328 0.442 0.933 0.533 CB 1.554 16 residues pruned to eliminate duplicates Z: 23 18.284 1.973 0.570 0.422 0.955 0.682 CB 1.429 23 residues pruned to eliminate duplicates Z: 25 13.949 1.862 0.574 0.351 0.917 0.625 CB 1.245 25 residues pruned to eliminate duplicates Z: 23 17.729 1.923 0.633 0.395 0.955 0.636 CB 1.409 23 residues pruned to eliminate duplicates Z: 18 15.832 1.952 0.573 0.436 1.000 0.647 CB 1.336 18 residues pruned to eliminate duplicates Z: 19 18.254 1.942 0.611 0.472 0.944 0.778 CB 1.498 19 residues pruned to eliminate duplicates Z: 22 18.747 1.942 0.634 0.447 1.000 0.667 CB 1.362 22 residues pruned to eliminate duplicates Z: 6 7.760 1.764 0.262 0.848 1.000 1.000 CA 1.157 6 residues pruned to eliminate duplicates Z: 7 3.764 1.474 0.407 0.394 0.833 0.500 CA 0.994 7 residues pruned to eliminate duplicates Z: 24 15.115 1.868 0.566 0.363 0.957 0.652 CB 1.306 24 residues pruned to eliminate duplicates Z: 22 16.129 1.945 0.665 0.385 0.905 0.571 CB 1.357 22 residues pruned to eliminate duplicates Z: 13 5.318 1.710 0.536 0.359 0.750 0.500 CB 0.907 9 residues pruned to eliminate duplicates Z: 6 3.761 1.462 0.434 0.423 1.000 0.800 N 0.869 6 residues pruned to eliminate duplicates Z: 12 7.366 1.838 0.346 0.346 0.818 0.545 CB 1.296 12 residues pruned to eliminate duplicates Z: 19 11.288 1.881 0.524 0.372 0.778 0.389 CB 1.368 22 residues pruned to eliminate duplicates Z: 6 2.415 1.408 0.094 0.486 0.800 0.800 CB 0.889 6 residues pruned to eliminate duplicates Z: 10 5.613 1.672 0.121 0.504 0.778 0.222 CB 1.278 9 residues pruned to eliminate duplicates Z: 11 7.264 1.853 -0.095 0.599 1.000 0.300 CB 1.248 10 residues pruned to eliminate duplicates Z: 7 8.501 2.162 0.272 0.627 1.000 0.500 CB 1.120 8 residues pruned to eliminate duplicates Z: 8 8.582 1.938 0.366 0.567 1.000 0.429 CB 1.148 8 residues pruned to eliminate duplicates Z: 8 12.031 1.959 0.488 0.668 1.000 0.714 CB 1.336 10 residues pruned to eliminate duplicates Z: 8 9.377 1.736 0.555 0.691 0.857 0.429 CB 1.286 8 residues pruned to eliminate duplicates Z: 8 10.621 1.956 0.472 0.658 1.000 0.429 CB 1.204 8 residues pruned to eliminate duplicates Z: 22 11.667 1.869 0.488 0.301 0.810 0.476 CB 1.412 16 residues pruned to eliminate duplicates Z: 12 16.249 1.944 0.817 0.550 0.909 0.636 CA 1.453 12 residues pruned to eliminate duplicates Z: 22 14.212 1.944 0.486 0.370 0.857 0.429 CB 1.439 27 residues pruned to eliminate duplicates Z: 6 3.850 1.533 0.521 0.363 1.000 0.800 CB 0.856 Z: 6 6.415 1.606 0.317 0.685 1.000 0.600 CA 1.145 6 residues pruned to eliminate duplicates Z: 27 25.141 2.169 0.687 0.583 0.846 0.615 CA 1.471 26 residues pruned to eliminate duplicates Z: 7 5.929 1.845 0.498 0.512 0.833 0.333 CA 1.039 9 residues pruned to eliminate duplicates Z: 17 22.648 2.155 0.623 0.715 1.000 0.750 CA 1.332 17 residues pruned to eliminate duplicates Z: 33 19.522 2.056 0.736 0.440 0.844 0.469 CB 1.219 33 residues pruned to eliminate duplicates Z: 21 25.696 2.171 0.831 0.642 0.900 0.750 CB 1.406 21 residues pruned to eliminate duplicates Z: 24 27.989 2.210 0.867 0.598 0.870 0.609 CA 1.482 26 residues pruned to eliminate duplicates Z: 14 25.573 2.245 0.768 0.832 0.923 0.846 CA 1.453 14 residues pruned to eliminate duplicates Z: 29 24.154 2.104 0.799 0.532 0.893 0.571 CB 1.309 29 residues pruned to eliminate duplicates Z: 25 22.665 2.166 0.617 0.602 0.792 0.625 CA 1.514 25 residues pruned to eliminate duplicates Z: 21 27.787 2.185 0.770 0.648 0.950 0.700 CA 1.473 21 residues pruned to eliminate duplicates Z: 27 24.144 2.128 0.674 0.576 0.885 0.577 CA 1.396 27 residues pruned to eliminate duplicates Z: 25 20.651 2.146 0.691 0.508 0.875 0.667 CA 1.317 25 residues pruned to eliminate duplicates Z: 29 22.717 2.138 0.764 0.542 0.857 0.464 CB 1.274 29 residues pruned to eliminate duplicates Z: 23 25.603 2.205 0.793 0.592 0.864 0.636 CB 1.465 23 residues pruned to eliminate duplicates Z: 29 24.916 2.091 0.670 0.526 0.929 0.393 CB 1.416 29 residues pruned to eliminate duplicates Z: 18 31.915 2.153 0.891 0.868 1.000 0.647 CA 1.390 18 residues pruned to eliminate duplicates Z: 24 27.314 2.203 0.793 0.601 0.870 0.609 CA 1.507 24 residues pruned to eliminate duplicates Z: 19 31.537 2.179 1.000 0.713 1.000 0.500 CB 1.407 19 residues pruned to eliminate duplicates Z: 6 7.309 1.958 0.328 0.496 0.800 0.800 N 1.578 7 residues pruned to eliminate duplicates Z: 21 23.769 1.909 0.765 0.705 0.950 0.600 CA 1.378 21 residues pruned to eliminate duplicates Z: 27 22.751 1.957 0.779 0.576 0.962 0.500 CA 1.239 27 residues pruned to eliminate duplicates Z: 19 15.218 1.927 0.743 0.630 0.722 0.667 CA 1.308 19 residues pruned to eliminate duplicates Z: 18 20.887 1.932 0.792 0.668 0.882 0.471 CB 1.420 18 residues pruned to eliminate duplicates Z: 17 27.375 2.024 0.938 0.776 1.000 0.750 CA 1.367 17 residues pruned to eliminate duplicates Z: 11 28.682 2.212 1.045 0.891 0.900 0.600 CA 1.602 11 residues pruned to eliminate duplicates Z: 14 18.881 2.000 0.956 0.794 0.923 0.769 CA 1.121 14 residues pruned to eliminate duplicates Z: 15 21.592 2.004 0.811 0.777 0.929 0.571 CA 1.341 15 residues pruned to eliminate duplicates Z: 28 18.101 1.875 0.709 0.514 0.889 0.667 CA 1.206 28 residues pruned to eliminate duplicates Z: 16 24.255 2.002 0.806 0.856 1.000 0.600 CA 1.277 16 residues pruned to eliminate duplicates Z: 19 22.828 1.912 0.934 0.785 1.000 0.556 CA 1.132 27 residues pruned to eliminate duplicates Z: 16 26.263 2.022 0.839 0.910 1.000 0.800 CA 1.293 16 residues pruned to eliminate duplicates Z: 19 25.731 1.927 0.656 0.913 1.000 0.667 CA 1.345 19 residues pruned to eliminate duplicates Z: 18 28.102 2.018 0.807 0.821 1.000 0.824 CA 1.415 18 residues pruned to eliminate duplicates Z: 18 24.280 1.933 0.840 0.816 0.882 0.647 CA 1.426 18 residues pruned to eliminate duplicates Z: 9 2.566 1.320 0.435 0.373 0.625 0.375 O 0.878 9 residues pruned to eliminate duplicates Z: 9 5.033 2.044 0.255 0.197 0.875 0.375 CB 1.138 6 residues pruned to eliminate duplicates Z: 14 17.003 1.945 0.323 0.787 0.923 0.846 CA 1.542 14 residues pruned to eliminate duplicates Z: 11 12.761 1.955 0.464 0.635 0.800 0.800 CA 1.553 9 residues pruned to eliminate duplicates Z: 8 18.036 1.949 0.666 0.845 1.000 1.000 CA 1.561 8 residues pruned to eliminate duplicates Z: 14 12.950 1.892 0.526 0.428 0.846 0.538 CA 1.583 13 residues pruned to eliminate duplicates Z: 14 17.285 1.829 0.517 0.853 0.923 0.769 CB 1.383 14 residues pruned to eliminate duplicates Z: 11 13.865 2.017 0.254 0.656 0.900 0.600 CB 1.667 11 residues pruned to eliminate duplicates Z: 14 16.105 2.018 0.535 0.725 0.846 0.692 CA 1.392 14 residues pruned to eliminate duplicates Z: 30 16.744 1.883 0.637 0.539 0.828 0.552 CB 1.173 40 residues pruned to eliminate duplicates Z: 27 17.937 1.966 0.682 0.584 0.846 0.615 CB 1.160 27 residues pruned to eliminate duplicates Z: 22 22.113 1.998 0.807 0.697 0.857 0.476 CB 1.302 24 residues pruned to eliminate duplicates Z: 12 24.634 1.984 0.996 0.856 0.909 0.727 CB 1.521 12 residues pruned to eliminate duplicates Z: 36 18.048 1.902 0.580 0.508 0.857 0.486 CB 1.174 36 residues pruned to eliminate duplicates Z: 31 19.713 1.931 0.561 0.588 0.867 0.567 CB 1.267 31 residues pruned to eliminate duplicates Z: 29 15.559 1.940 0.522 0.543 0.821 0.571 CB 1.162 29 residues pruned to eliminate duplicates Z: 34 17.827 1.935 0.526 0.534 0.879 0.606 CB 1.156 34 residues pruned to eliminate duplicates Z: 9 11.847 1.769 0.567 0.651 0.875 0.750 N 1.500 9 residues pruned to eliminate duplicates Z: 30 13.592 1.788 0.430 0.442 0.793 0.517 CB 1.322 24 residues pruned to eliminate duplicates Z: 9 4.656 1.488 0.369 0.507 1.000 0.625 CB 0.803 9 residues pruned to eliminate duplicates Z: 49 25.365 1.965 0.543 0.525 0.854 0.646 CB 1.379 40 residues pruned to eliminate duplicates Z: 11 13.352 1.898 0.518 0.660 0.900 0.800 CA 1.403 11 residues pruned to eliminate duplicates Z: 18 12.740 1.924 0.173 0.508 0.941 0.647 CA 1.443 18 residues pruned to eliminate duplicates Z: 19 14.668 2.025 0.309 0.497 0.833 0.611 CA 1.570 19 residues pruned to eliminate duplicates Z: 15 13.915 2.077 0.248 0.479 0.929 0.714 CA 1.579 15 residues pruned to eliminate duplicates Z: 20 12.607 1.919 0.217 0.524 0.947 0.789 CA 1.277 20 residues pruned to eliminate duplicates Z: 35 31.198 2.090 0.476 0.588 1.000 0.824 CA 1.594 55 residues pruned to eliminate duplicates Z: 13 14.657 1.977 0.509 0.580 0.917 0.667 CA 1.432 13 residues pruned to eliminate duplicates Z: 16 21.782 2.148 0.551 0.506 1.000 0.733 CA 1.678 16 residues pruned to eliminate duplicates Z: 29 19.520 2.034 0.454 0.413 0.893 0.571 CB 1.530 29 residues pruned to eliminate duplicates Z: 22 19.464 1.934 0.649 0.478 1.000 0.714 CA 1.362 22 residues pruned to eliminate duplicates Z: 22 10.289 1.850 0.435 0.328 0.857 0.429 CB 1.191 22 residues pruned to eliminate duplicates Z: 46 32.940 2.071 0.583 0.495 0.978 0.556 CB 1.539 48 residues pruned to eliminate duplicates Z: 8 14.304 1.879 0.577 0.774 1.000 0.857 CB 1.432 8 residues pruned to eliminate duplicates Z: 15 17.019 2.003 0.744 0.538 0.929 0.500 CB 1.351 15 residues pruned to eliminate duplicates Z: 18 15.127 2.020 0.737 0.331 0.882 0.294 CB 1.427 18 residues pruned to eliminate duplicates Z: 19 15.311 1.950 0.708 0.404 0.889 0.444 CB 1.349 19 residues pruned to eliminate duplicates Z: 18 15.502 2.019 0.447 0.351 0.941 0.412 CB 1.606 18 residues pruned to eliminate duplicates Z: 51 44.538 2.127 0.875 0.582 0.920 0.500 CB 1.586 51 residues pruned to eliminate duplicates Z: 6 4.504 1.655 0.871 0.145 1.000 0.600 CA 1.009 Z: 6 4.314 1.773 1.005 0.301 1.000 0.600 CB 0.678 6 residues pruned to eliminate duplicates Z: 6 3.767 1.523 1.148 0.319 1.000 0.400 CB 0.629 Z: 6 8.835 2.060 0.492 0.609 1.000 0.600 CB 1.159 6 residues pruned to eliminate duplicates Z: 35 28.294 2.053 0.701 0.597 0.941 0.765 CA 1.346 47 residues pruned to eliminate duplicates Z: 35 36.502 2.124 0.773 0.634 1.000 0.765 CA 1.466 35 residues pruned to eliminate duplicates Z: 31 26.614 2.036 1.015 0.453 0.933 0.567 CB 1.331 31 residues pruned to eliminate duplicates Z: 36 31.497 2.093 0.667 0.523 1.000 0.629 CB 1.491 36 residues pruned to eliminate duplicates Z: 34 34.741 2.112 0.800 0.612 0.970 0.788 CA 1.476 34 residues pruned to eliminate duplicates Z: 29 32.358 2.116 0.642 0.708 0.964 0.786 CB 1.511 29 residues pruned to eliminate duplicates Z: 29 28.543 2.063 0.917 0.482 0.964 0.714 CB 1.440 29 residues pruned to eliminate duplicates Z: 35 34.581 2.082 0.831 0.553 0.971 0.441 CA 1.522 35 residues pruned to eliminate duplicates Z: 38 36.739 2.027 0.905 0.600 0.946 0.568 CB 1.503 38 residues pruned to eliminate duplicates Z: 37 41.950 2.104 0.987 0.642 0.972 0.611 CB 1.506 37 residues pruned to eliminate duplicates Z: 37 40.998 2.107 1.023 0.640 0.972 0.750 CB 1.446 37 residues pruned to eliminate duplicates Z: 53 37.342 2.054 0.918 0.554 0.904 0.519 CB 1.379 53 residues pruned to eliminate duplicates Z: 44 37.253 2.075 0.932 0.544 0.907 0.535 CB 1.496 44 residues pruned to eliminate duplicates Z: 12 27.689 1.997 1.336 0.779 0.909 0.455 CB 1.539 12 residues pruned to eliminate duplicates Z: 35 43.312 2.131 1.028 0.629 0.971 0.588 CB 1.569 35 residues pruned to eliminate duplicates Z: 48 32.773 2.068 0.770 0.485 0.894 0.447 CB 1.483 48 residues pruned to eliminate duplicates Z: 53 33.354 2.024 0.830 0.478 0.904 0.442 CB 1.413 53 residues pruned to eliminate duplicates Z: 21 15.496 1.983 0.877 0.445 0.800 0.450 CB 1.231 21 residues pruned to eliminate duplicates Z: 46 39.089 2.107 0.945 0.522 0.911 0.444 CB 1.527 46 residues pruned to eliminate duplicates Z: 52 36.473 2.068 0.814 0.541 0.882 0.549 CB 1.482 52 residues pruned to eliminate duplicates Z: 30 11.306 1.843 0.410 0.324 0.793 0.310 CB 1.237 30 residues pruned to eliminate duplicates Z: 58 30.843 2.011 0.708 0.505 0.912 0.439 CB 1.296 58 residues pruned to eliminate duplicates Z: 48 31.553 2.102 0.660 0.462 0.936 0.617 CB 1.465 48 residues pruned to eliminate duplicates Z: 25 21.291 1.951 0.617 0.658 0.958 0.792 CB 1.240 26 residues pruned to eliminate duplicates Z: 21 23.595 1.988 0.574 0.782 1.000 0.750 CB 1.315 21 residues pruned to eliminate duplicates Z: 22 18.940 2.002 0.508 0.658 0.905 0.762 CB 1.307 22 residues pruned to eliminate duplicates Z: 25 23.685 1.973 0.731 0.626 0.958 0.708 CB 1.311 25 residues pruned to eliminate duplicates Z: 19 19.901 1.956 0.420 0.869 1.000 0.833 CB 1.234 19 residues pruned to eliminate duplicates Z: 22 20.890 2.021 0.464 0.686 1.000 0.667 CB 1.299 22 residues pruned to eliminate duplicates Z: 19 19.612 2.031 0.690 0.719 0.889 0.722 CB 1.243 19 residues pruned to eliminate duplicates Z: 18 19.278 2.078 0.566 0.763 0.882 0.706 CB 1.289 18 residues pruned to eliminate duplicates Z: 15 26.732 2.169 0.678 0.910 1.000 0.786 CB 1.391 15 residues pruned to eliminate duplicates Z: 32 21.717 1.943 0.673 0.595 0.968 0.613 CB 1.133 32 residues pruned to eliminate duplicates Z: 19 24.094 2.046 0.689 0.819 0.944 0.833 CB 1.319 19 residues pruned to eliminate duplicates Z: 20 24.139 2.052 0.562 0.824 0.947 0.789 CB 1.377 20 residues pruned to eliminate duplicates Z: 23 21.107 1.983 0.818 0.664 0.864 0.500 CB 1.242 23 residues pruned to eliminate duplicates Z: 24 21.766 2.049 0.604 0.732 0.870 0.783 CB 1.290 24 residues pruned to eliminate duplicates Z: 22 20.651 2.008 0.534 0.653 0.905 0.619 CB 1.403 22 residues pruned to eliminate duplicates Z: 27 23.654 1.947 0.754 0.723 0.885 0.769 CB 1.255 27 residues pruned to eliminate duplicates Z: 31 24.972 1.962 0.737 0.588 0.933 0.667 CB 1.318 31 residues pruned to eliminate duplicates Z: 17 24.311 2.070 0.796 0.869 0.875 0.812 CB 1.365 17 residues pruned to eliminate duplicates Z: 25 21.642 1.991 0.533 0.699 0.875 0.833 CB 1.380 25 residues pruned to eliminate duplicates Z: 24 21.932 2.004 0.661 0.695 0.957 0.652 CB 1.203 24 residues pruned to eliminate duplicates Z: 29 24.840 2.006 0.759 0.633 0.964 0.536 CB 1.217 29 residues pruned to eliminate duplicates Z: 28 16.392 1.829 0.705 0.515 0.852 0.519 CB 1.170 28 residues pruned to eliminate duplicates Z: 8 7.670 1.829 0.656 0.426 0.857 0.429 CB 1.205 8 residues pruned to eliminate duplicates Z: 6 3.654 1.262 0.777 0.461 0.800 0.800 CB 0.948 6 residues pruned to eliminate duplicates Z: 8 7.739 1.798 0.452 0.465 1.000 0.857 CB 1.161 8 residues pruned to eliminate duplicates Z: 8 3.652 1.845 -0.120 0.359 1.000 0.571 CB 0.989 8 residues pruned to eliminate duplicates Z: 18 14.826 2.134 0.501 0.380 1.000 0.529 CB 1.275 18 residues pruned to eliminate duplicates Z: 17 12.953 1.968 0.316 0.431 0.938 0.562 CB 1.434 17 residues pruned to eliminate duplicates Z: 28 11.488 1.953 0.358 0.333 0.889 0.444 CB 1.125 29 residues pruned to eliminate duplicates Z: 6 9.447 2.116 0.084 0.612 1.000 0.400 CA 1.657 6 residues pruned to eliminate duplicates Z: 27 9.555 1.956 0.216 0.366 0.846 0.500 CB 1.075 27 residues pruned to eliminate duplicates Z: 21 11.752 2.060 0.315 0.336 0.900 0.450 CB 1.290 21 residues pruned to eliminate duplicates Z: 23 12.445 2.012 0.388 0.350 0.818 0.364 CB 1.366 23 residues pruned to eliminate duplicates Z: 62 33.365 2.073 0.543 0.421 0.902 0.541 CB 1.607 67 residues pruned to eliminate duplicates Z: 7 4.908 1.514 0.868 0.417 1.000 0.500 N 0.773 7 residues pruned to eliminate duplicates Z: 9 13.264 1.915 1.073 0.626 0.875 0.875 CB 1.200 9 residues pruned to eliminate duplicates Z: 14 8.357 1.817 0.477 0.459 0.923 0.692 CB 0.975 14 residues pruned to eliminate duplicates Z: 47 35.464 2.106 0.559 0.586 0.957 0.783 CB 1.534 47 residues pruned to eliminate duplicates Z: 56 35.729 2.089 0.445 0.553 0.964 0.709 CA 1.574 56 residues pruned to eliminate duplicates Z: 47 29.456 2.049 0.481 0.513 0.978 0.696 CB 1.445 47 residues pruned to eliminate duplicates Z: 47 37.953 2.154 0.547 0.585 0.957 0.652 CB 1.618 47 residues pruned to eliminate duplicates Z: 46 40.640 2.157 0.615 0.621 0.978 0.800 CA 1.586 46 residues pruned to eliminate duplicates Z: 52 33.665 2.065 0.571 0.547 0.922 0.608 CB 1.506 88 residues pruned to eliminate duplicates Z: 40 37.149 2.168 0.623 0.606 0.949 0.590 CB 1.611 40 residues pruned to eliminate duplicates Z: 65 34.940 1.987 0.675 0.497 0.906 0.609 CB 1.452 65 residues pruned to eliminate duplicates Z: 61 37.036 2.148 0.528 0.537 0.917 0.617 CB 1.534 61 residues pruned to eliminate duplicates Z: 31 32.409 2.182 0.586 0.547 0.967 0.633 CB 1.690 31 residues pruned to eliminate duplicates Z: 45 45.394 2.189 0.683 0.620 0.977 0.659 CA 1.697 45 residues pruned to eliminate duplicates Z: 6 4.574 1.484 0.546 0.381 1.000 1.000 CA 1.011 6 residues pruned to eliminate duplicates Z: 64 34.777 2.081 0.492 0.508 0.921 0.651 CB 1.521 64 residues pruned to eliminate duplicates Z: 46 35.493 2.135 0.576 0.584 0.933 0.689 CB 1.554 46 residues pruned to eliminate duplicates Z: 48 31.535 2.081 0.428 0.561 0.936 0.681 CB 1.559 48 residues pruned to eliminate duplicates Z: 46 26.340 1.996 0.532 0.505 0.911 0.600 CB 1.403 46 residues pruned to eliminate duplicates Z: 58 33.646 2.071 0.524 0.550 0.895 0.719 CB 1.502 58 residues pruned to eliminate duplicates Z: 46 38.410 2.167 0.584 0.603 0.911 0.644 CA 1.659 46 residues pruned to eliminate duplicates Z: 48 34.392 2.101 0.613 0.551 0.894 0.681 CB 1.577 48 residues pruned to eliminate duplicates Z: 47 38.766 2.136 0.564 0.579 0.978 0.674 CA 1.621 47 residues pruned to eliminate duplicates Z: 42 32.305 2.128 0.453 0.600 0.951 0.756 CA 1.559 42 residues pruned to eliminate duplicates Z: 40 23.172 2.049 0.477 0.464 0.872 0.590 CB 1.458 40 residues pruned to eliminate duplicates Z: 57 35.959 2.090 0.606 0.570 0.875 0.696 CB 1.529 57 residues pruned to eliminate duplicates Z: 38 34.793 2.189 0.557 0.609 0.946 0.676 CB 1.600 38 residues pruned to eliminate duplicates Z: 52 32.403 2.080 0.533 0.563 0.922 0.686 CB 1.452 52 residues pruned to eliminate duplicates Z: 55 30.959 2.060 0.517 0.525 0.889 0.574 CB 1.480 55 residues pruned to eliminate duplicates Z: 34 35.223 2.166 0.651 0.600 0.939 0.758 CB 1.659 34 residues pruned to eliminate duplicates Z: 42 37.091 2.135 0.641 0.616 0.951 0.659 CA 1.557 42 residues pruned to eliminate duplicates Z: 38 40.369 2.218 0.636 0.628 0.946 0.730 CA 1.715 38 residues pruned to eliminate duplicates Z: 52 37.404 2.090 0.621 0.601 0.941 0.725 CB 1.492 52 residues pruned to eliminate duplicates Z: 55 37.311 2.115 0.528 0.569 0.926 0.685 CB 1.587 55 residues pruned to eliminate duplicates Z: 56 36.824 2.081 0.630 0.505 0.909 0.582 CB 1.602 56 residues pruned to eliminate duplicates Z: 46 38.835 2.170 0.631 0.566 0.933 0.689 CA 1.645 46 residues pruned to eliminate duplicates Z: 44 38.599 2.204 0.558 0.600 0.930 0.698 CA 1.675 44 residues pruned to eliminate duplicates Z: 60 34.154 2.032 0.667 0.516 0.915 0.661 CB 1.412 60 residues pruned to eliminate duplicates Z: 53 41.334 2.145 0.652 0.558 0.942 0.596 CB 1.622 53 residues pruned to eliminate duplicates Z: 38 36.425 2.157 0.682 0.604 0.946 0.757 CB 1.580 38 residues pruned to eliminate duplicates Z: 47 39.107 2.147 0.656 0.606 0.935 0.674 CA 1.568 47 residues pruned to eliminate duplicates Z: 45 46.247 2.197 0.674 0.621 1.000 0.705 CA 1.691 45 residues pruned to eliminate duplicates Z: 35 40.325 2.238 0.674 0.635 0.971 0.735 CA 1.675 35 residues pruned to eliminate duplicates Z: 46 40.109 2.165 0.612 0.605 0.933 0.622 CB 1.661 46 residues pruned to eliminate duplicates Z: 52 35.153 2.083 0.572 0.553 0.961 0.627 CB 1.486 52 residues pruned to eliminate duplicates Z: 47 34.186 2.108 0.568 0.562 0.891 0.717 CA 1.611 47 residues pruned to eliminate duplicates Z: 46 31.397 2.126 0.622 0.537 0.844 0.511 CB 1.550 46 residues pruned to eliminate duplicates Z: 46 38.345 2.150 0.674 0.562 0.933 0.667 CB 1.603 46 residues pruned to eliminate duplicates Z: 60 32.150 2.055 0.519 0.516 0.915 0.695 CB 1.442 60 residues pruned to eliminate duplicates Z: 46 37.585 2.142 0.656 0.564 0.933 0.622 CB 1.590 46 residues pruned to eliminate duplicates Z: 12 11.607 1.930 0.316 0.449 0.909 0.636 CB 1.597 12 residues pruned to eliminate duplicates Z: 9 7.052 1.822 0.162 0.547 0.875 0.375 CA 1.285 Z: 7 4.995 1.612 0.584 0.654 0.667 0.500 CB 1.038 7 residues pruned to eliminate duplicates Z: 6 3.602 1.634 0.272 0.647 0.800 0.800 CB 0.845 6 residues pruned to eliminate duplicates Z: 28 11.366 1.778 0.657 0.404 0.704 0.407 CB 1.168 21 residues pruned to eliminate duplicates Z: 6 5.842 1.493 0.397 0.764 1.000 0.400 N 0.991 6 residues pruned to eliminate duplicates Z: 19 8.556 1.827 0.469 0.339 0.778 0.444 CB 1.151 19 residues pruned to eliminate duplicates Z: 19 23.461 2.010 0.730 0.705 0.833 0.667 CB 1.584 19 residues pruned to eliminate duplicates Z: 22 25.220 1.982 0.680 0.735 0.905 0.619 CB 1.479 22 residues pruned to eliminate duplicates Z: 49 21.876 1.846 0.621 0.506 0.896 0.583 CB 1.170 30 residues pruned to eliminate duplicates Z: 15 25.791 1.974 0.760 0.889 1.000 0.714 CA 1.429 15 residues pruned to eliminate duplicates Z: 48 28.021 1.888 0.819 0.607 0.872 0.511 CB 1.232 48 residues pruned to eliminate duplicates Z: 14 12.152 1.879 0.697 0.573 0.769 0.538 CB 1.281 14 residues pruned to eliminate duplicates Z: 21 19.890 2.024 0.687 0.712 0.750 0.450 CB 1.433 21 residues pruned to eliminate duplicates Z: 57 29.069 1.886 0.740 0.577 0.875 0.554 CB 1.257 57 residues pruned to eliminate duplicates Z: 23 18.640 1.976 0.751 0.662 0.773 0.545 CB 1.279 23 residues pruned to eliminate duplicates Z: 30 21.897 1.932 0.679 0.633 0.862 0.448 CB 1.283 30 residues pruned to eliminate duplicates Z: 28 21.897 1.982 0.602 0.637 0.889 0.667 CB 1.313 28 residues pruned to eliminate duplicates Z: 29 21.612 1.936 0.777 0.635 0.857 0.536 CB 1.220 29 residues pruned to eliminate duplicates Z: 55 27.227 1.860 0.805 0.586 0.907 0.481 CB 1.120 55 residues pruned to eliminate duplicates Z: 30 24.561 1.933 0.651 0.630 0.931 0.483 CB 1.359 30 residues pruned to eliminate duplicates Z: 21 24.322 1.996 0.719 0.734 0.850 0.600 CB 1.510 21 residues pruned to eliminate duplicates Z: 27 21.241 1.916 0.718 0.650 0.808 0.423 CB 1.363 27 residues pruned to eliminate duplicates Z: 23 6.798 1.808 0.360 0.169 0.727 0.227 CB 1.211 28 residues pruned to eliminate duplicates 6 0.990 1.189 0.648 0.111 0.800 0.000 N 0.462 ? 402 residues left after pruning, divided into chains as follows: A: 9 B: 24 C: 29 D: 23 E: 25 F: 18 G: 6 H: 57 I: 9 J: 19 K: 108 L: 75 CC for partial structure against native data = 33.35 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.600, Connect. = 0.710 for dens.mod. cycle 1 = 0.300, Contrast = 0.703, Connect. = 0.741 for dens.mod. cycle 2 = 0.300, Contrast = 0.833, Connect. = 0.768 for dens.mod. cycle 3 = 0.300, Contrast = 0.851, Connect. = 0.770 for dens.mod. cycle 4 = 0.300, Contrast = 0.866, Connect. = 0.772 for dens.mod. cycle 5 = 0.300, Contrast = 0.870, Connect. = 0.773 for dens.mod. cycle 6 = 0.300, Contrast = 0.873, Connect. = 0.774 for dens.mod. cycle 7 = 0.300, Contrast = 0.873, Connect. = 0.775 for dens.mod. cycle 8 = 0.300, Contrast = 0.873, Connect. = 0.776 for dens.mod. cycle 9 = 0.300, Contrast = 0.872, Connect. = 0.776 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2684 peaks > 0.5 sigma used to seed fragment search Space for about 948 unique residues taking solvent into account 558 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 33.427 2.194 0.821 0.904 1.000 0.778 CA 1.405 B: 19 32.142 1.992 0.786 0.940 1.000 0.889 CA 1.479 C: 17 23.247 2.076 0.903 0.872 0.875 0.688 CA 1.225 D: 16 22.652 2.010 0.544 0.891 1.000 1.000 CA 1.354 E: 13 31.221 2.110 0.964 0.929 1.000 0.833 CB 1.521 13 residues pruned to eliminate duplicates F: 16 30.735 2.045 0.800 0.878 1.000 0.533 CA 1.564 G: 16 36.601 2.032 0.988 0.935 1.000 0.667 CB 1.630 16 residues pruned to eliminate duplicates H: 10 12.084 1.673 0.794 0.661 0.889 0.667 CB 1.300 I: 19 24.913 1.825 0.874 0.857 0.889 0.722 CA 1.424 18 residues pruned to eliminate duplicates J: 15 29.167 2.043 0.842 0.901 1.000 0.929 CB 1.479 15 residues pruned to eliminate duplicates K: 14 8.812 1.750 0.527 0.382 0.769 0.462 CB 1.347 L: 20 39.311 2.102 1.206 0.807 1.000 0.789 CA 1.489 19 residues pruned to eliminate duplicates M: 7 9.471 1.897 0.619 0.656 1.000 0.667 CB 1.089 N: 6 5.993 1.677 0.309 0.673 0.800 0.600 CA 1.300 6 residues pruned to eliminate duplicates O: 15 23.737 2.021 0.558 0.887 1.000 0.714 CB 1.453 P: 7 18.179 2.050 0.916 0.894 1.000 1.000 CA 1.356 8 residues pruned to eliminate duplicates Q: 19 34.116 2.159 0.891 0.858 0.944 0.833 CA 1.536 19 residues pruned to eliminate duplicates R: 18 33.178 2.037 0.812 0.916 1.000 0.882 CB 1.540 19 residues pruned to eliminate duplicates S: 13 15.087 1.926 0.164 0.877 1.000 0.917 CA 1.411 T: 19 27.809 2.105 0.618 0.868 1.000 0.833 CA 1.407 19 residues pruned to eliminate duplicates U: 20 14.108 1.933 0.564 0.442 0.895 0.474 CB 1.270 13 residues pruned to eliminate duplicates V: 15 30.006 2.040 0.938 0.906 1.000 0.929 CA 1.443 16 residues pruned to eliminate duplicates W: 16 28.116 2.019 1.038 0.933 1.000 0.733 CB 1.231 15 residues pruned to eliminate duplicates X: 16 28.570 1.989 1.111 0.925 0.933 0.933 CB 1.321 16 residues pruned to eliminate duplicates Y: 43 36.768 2.085 0.586 0.623 0.952 0.762 CA 1.603 30 residues pruned to eliminate duplicates Z: 19 33.188 2.132 0.893 0.877 0.944 0.722 CA 1.490 19 residues pruned to eliminate duplicates Z: 16 29.289 1.989 0.887 0.883 1.000 0.533 CA 1.457 15 residues pruned to eliminate duplicates Z: 16 27.610 2.021 0.821 0.897 0.933 0.867 CA 1.486 16 residues pruned to eliminate duplicates Z: 20 35.317 2.092 1.058 0.832 1.000 0.789 CA 1.413 20 residues pruned to eliminate duplicates Z: 53 39.295 2.083 0.609 0.597 0.923 0.673 CB 1.605 47 residues pruned to eliminate duplicates Z: 16 25.853 1.958 0.825 0.905 1.000 0.867 CB 1.330 16 residues pruned to eliminate duplicates Z: 19 18.261 1.885 0.552 0.885 0.889 0.833 CB 1.195 Z: 26 27.185 2.135 0.487 0.538 0.960 0.560 CB 1.719 26 residues pruned to eliminate duplicates Z: 18 20.502 2.004 0.740 0.842 0.941 0.706 CA 1.129 18 residues pruned to eliminate duplicates Z: 13 22.193 2.227 0.671 0.891 0.917 0.667 CA 1.350 14 residues pruned to eliminate duplicates Z: 18 43.219 2.215 1.118 0.908 1.000 0.647 CA 1.587 20 residues pruned to eliminate duplicates Z: 9 5.784 1.582 0.425 0.370 0.875 0.375 CB 1.191 Z: 18 30.855 2.017 0.764 0.921 1.000 0.882 CA 1.481 18 residues pruned to eliminate duplicates Z: 16 26.778 1.993 0.849 0.928 1.000 0.867 CA 1.314 16 residues pruned to eliminate duplicates Z: 19 41.640 2.230 1.166 0.861 0.944 0.667 CA 1.580 19 residues pruned to eliminate duplicates Z: 7 4.476 1.784 0.186 0.504 0.833 0.500 CB 1.031 7 residues pruned to eliminate duplicates Z: 15 28.766 2.068 0.651 0.934 1.000 0.857 CA 1.570 15 residues pruned to eliminate duplicates Z: 41 22.851 1.935 0.427 0.528 0.900 0.650 CB 1.415 22 residues pruned to eliminate duplicates Z: 10 17.868 1.957 0.775 0.895 1.000 0.556 CB 1.229 10 residues pruned to eliminate duplicates Z: 18 27.961 1.995 0.939 0.905 0.941 0.824 CB 1.326 17 residues pruned to eliminate duplicates Z: 18 17.011 2.048 0.541 0.465 1.000 0.765 CB 1.355 Z: 9 12.770 1.674 0.566 0.857 1.000 0.750 CA 1.269 9 residues pruned to eliminate duplicates Z: 19 37.468 2.128 1.122 0.847 0.944 0.389 CA 1.537 19 residues pruned to eliminate duplicates Z: 8 7.270 1.581 0.503 0.751 1.000 0.429 CA 0.925 8 residues pruned to eliminate duplicates Z: 23 9.140 1.977 0.361 0.311 0.818 0.409 CB 1.091 Z: 13 22.857 2.158 0.593 0.835 1.000 0.750 CA 1.438 13 residues pruned to eliminate duplicates Z: 18 33.354 2.016 0.930 0.941 1.000 0.882 CB 1.442 18 residues pruned to eliminate duplicates Z: 19 33.772 2.188 0.840 0.900 0.944 0.778 CA 1.495 19 residues pruned to eliminate duplicates Z: 33 28.477 2.004 0.663 0.526 0.906 0.656 CA 1.625 32 residues pruned to eliminate duplicates Z: 7 9.713 1.943 0.749 0.573 0.667 0.667 O 1.632 Z: 10 9.366 1.733 0.792 0.452 0.889 0.667 CB 1.188 Z: 32 19.509 1.993 0.667 0.337 0.903 0.484 CB 1.394 18 residues pruned to eliminate duplicates Z: 46 36.673 2.095 0.785 0.550 0.911 0.600 CB 1.528 46 residues pruned to eliminate duplicates Z: 7 5.259 1.546 0.762 0.511 0.667 0.500 O 1.169 7 residues pruned to eliminate duplicates Z: 55 30.273 1.989 0.563 0.546 0.907 0.648 CB 1.396 33 residues pruned to eliminate duplicates Z: 9 13.760 2.066 0.438 0.812 0.875 0.625 CA 1.426 9 residues pruned to eliminate duplicates Z: 16 19.505 1.972 0.593 0.838 0.867 0.733 CB 1.382 16 residues pruned to eliminate duplicates Z: 9 10.135 1.799 0.483 0.741 1.000 0.625 CB 1.083 9 residues pruned to eliminate duplicates Z: 6 7.956 1.832 0.768 0.453 0.800 0.600 CB 1.441 Z: 46 33.238 2.058 0.480 0.563 0.956 0.644 CA 1.602 46 residues pruned to eliminate duplicates Z: 24 16.696 2.016 0.386 0.418 0.913 0.739 CA 1.487 24 residues pruned to eliminate duplicates Z: 6 9.425 2.165 0.787 0.690 1.000 0.600 CB 0.916 Z: 19 22.283 2.001 0.401 0.909 1.000 0.944 CB 1.330 19 residues pruned to eliminate duplicates Z: 6 3.779 1.570 0.643 0.529 0.800 0.600 CA 0.796 Z: 9 14.655 1.895 0.706 0.697 1.000 0.750 CA 1.339 Z: 18 29.279 2.005 0.874 0.923 1.000 0.882 CB 1.328 19 residues pruned to eliminate duplicates Z: 54 35.417 2.066 0.521 0.571 0.925 0.623 CB 1.562 54 residues pruned to eliminate duplicates Z: 16 23.892 2.136 0.584 0.819 1.000 0.800 CA 1.382 15 residues pruned to eliminate duplicates Z: 18 26.711 2.035 0.918 0.940 1.000 0.882 CB 1.153 17 residues pruned to eliminate duplicates Z: 8 4.119 1.850 0.541 0.324 0.714 0.429 CA 0.928 Z: 23 19.540 2.047 0.571 0.415 1.000 0.636 CB 1.415 23 residues pruned to eliminate duplicates Z: 13 22.110 2.177 0.745 0.841 0.917 0.667 CA 1.366 14 residues pruned to eliminate duplicates Z: 13 11.836 2.043 0.577 0.506 0.750 0.583 CB 1.406 13 residues pruned to eliminate duplicates Z: 20 21.873 1.925 0.476 0.911 1.000 0.947 CA 1.252 20 residues pruned to eliminate duplicates Z: 19 22.456 1.966 0.314 0.922 1.000 0.889 CA 1.441 19 residues pruned to eliminate duplicates Z: 13 25.271 2.195 0.986 0.867 0.917 0.750 CA 1.336 13 residues pruned to eliminate duplicates Z: 12 16.977 1.927 0.816 0.543 1.000 0.545 CB 1.402 12 residues pruned to eliminate duplicates Z: 19 25.667 2.153 0.548 0.864 0.944 0.833 CA 1.409 19 residues pruned to eliminate duplicates Z: 17 19.224 2.063 0.790 0.795 0.875 0.750 CA 1.149 17 residues pruned to eliminate duplicates Z: 21 19.519 2.054 0.522 0.443 0.950 0.700 CB 1.559 21 residues pruned to eliminate duplicates Z: 54 40.367 2.095 0.627 0.594 0.943 0.660 CA 1.576 54 residues pruned to eliminate duplicates Z: 18 23.492 2.028 0.574 0.931 1.000 0.941 CB 1.248 19 residues pruned to eliminate duplicates Z: 17 18.699 1.938 0.506 0.906 1.000 1.000 CA 1.139 17 residues pruned to eliminate duplicates Z: 14 33.549 2.083 1.126 0.930 1.000 0.769 CA 1.470 16 residues pruned to eliminate duplicates Z: 19 26.604 2.075 0.654 0.874 1.000 0.833 CA 1.330 19 residues pruned to eliminate duplicates Z: 23 18.752 2.078 0.432 0.432 1.000 0.727 CB 1.442 23 residues pruned to eliminate duplicates Z: 8 4.278 1.422 0.160 0.792 0.857 0.571 C 0.886 Z: 16 24.326 1.969 0.509 0.889 1.000 0.733 CA 1.522 16 residues pruned to eliminate duplicates Z: 16 26.630 1.985 0.630 0.911 1.000 1.000 CA 1.506 16 residues pruned to eliminate duplicates Z: 6 4.614 1.763 0.450 0.475 0.600 0.600 CB 1.380 6 residues pruned to eliminate duplicates Z: 17 30.177 2.170 0.677 0.891 1.000 1.000 CB 1.490 17 residues pruned to eliminate duplicates Z: 25 11.404 1.758 0.477 0.446 0.833 0.500 CB 1.138 Z: 19 14.854 1.963 0.502 0.377 0.889 0.556 CB 1.524 19 residues pruned to eliminate duplicates Z: 7 5.953 1.623 0.843 0.538 0.833 0.667 CB 0.939 Z: 7 5.443 1.576 -0.049 0.742 1.000 0.833 CB 1.194 Z: 18 25.895 1.977 0.574 0.906 1.000 0.882 CA 1.436 18 residues pruned to eliminate duplicates Z: 18 24.738 1.977 0.768 0.935 1.000 0.882 CB 1.196 18 residues pruned to eliminate duplicates Z: 19 33.279 2.048 0.843 0.932 1.000 0.889 CB 1.451 19 residues pruned to eliminate duplicates Z: 24 12.888 1.934 0.298 0.372 0.826 0.435 CB 1.486 24 residues pruned to eliminate duplicates Z: 18 29.462 2.061 0.878 0.911 1.000 0.941 CB 1.308 18 residues pruned to eliminate duplicates Z: 7 12.428 2.106 0.381 0.781 1.000 0.833 CB 1.361 9 residues pruned to eliminate duplicates Z: 6 12.627 2.162 0.617 0.710 1.000 0.200 CA 1.334 6 residues pruned to eliminate duplicates Z: 14 31.520 2.094 1.033 0.866 1.000 0.692 CB 1.504 14 residues pruned to eliminate duplicates Z: 15 19.870 2.096 0.616 0.903 0.929 0.786 CA 1.204 15 residues pruned to eliminate duplicates Z: 15 24.078 2.222 0.538 0.943 1.000 0.929 CA 1.305 15 residues pruned to eliminate duplicates Z: 10 11.559 1.900 0.378 0.641 1.000 0.444 CB 1.290 Z: 22 16.549 1.929 0.368 0.505 0.952 0.429 CB 1.429 8 residues pruned to eliminate duplicates Z: 12 5.996 1.669 0.293 0.578 0.818 0.727 CB 0.950 Z: 6 9.432 1.765 0.687 0.649 1.000 0.400 CA 1.233 6 residues pruned to eliminate duplicates Z: 15 17.881 1.799 0.714 0.799 1.000 0.786 CA 1.192 14 residues pruned to eliminate duplicates Z: 10 5.836 1.577 0.645 0.381 0.667 0.667 CB 1.277 6 residues pruned to eliminate duplicates Z: 23 9.690 1.739 0.472 0.333 0.818 0.500 CB 1.184 23 residues pruned to eliminate duplicates Z: 33 15.625 1.921 0.502 0.321 0.875 0.406 CB 1.333 21 residues pruned to eliminate duplicates Z: 8 6.690 1.467 0.198 0.906 1.000 0.857 CB 1.023 5 residues pruned to eliminate duplicates Z: 33 13.706 1.904 0.471 0.347 0.781 0.438 CB 1.308 33 residues pruned to eliminate duplicates Z: 7 14.355 1.989 0.683 0.857 1.000 1.000 CA 1.290 7 residues pruned to eliminate duplicates Z: 6 9.118 1.821 1.268 0.675 0.800 0.800 CA 1.050 Z: 9 7.019 1.549 0.070 0.687 1.000 0.500 CB 1.261 9 residues pruned to eliminate duplicates Z: 9 5.776 1.698 0.504 0.361 1.000 0.625 CA 0.929 7 residues pruned to eliminate duplicates Z: 18 35.388 2.262 0.984 0.877 0.941 0.765 CA 1.475 18 residues pruned to eliminate duplicates Z: 18 25.268 2.013 0.530 0.924 1.000 1.000 CA 1.397 18 residues pruned to eliminate duplicates Z: 16 27.219 1.922 1.024 0.883 0.933 0.733 CB 1.399 16 residues pruned to eliminate duplicates Z: 15 25.934 2.080 0.872 0.912 1.000 0.714 CA 1.260 15 residues pruned to eliminate duplicates Z: 16 22.135 1.955 0.675 0.897 0.933 0.867 CA 1.339 16 residues pruned to eliminate duplicates Z: 8 5.638 1.677 0.615 0.395 0.714 0.429 CB 1.232 Z: 22 10.759 1.915 0.387 0.426 0.857 0.429 CB 1.114 32 residues pruned to eliminate duplicates Z: 9 3.833 1.792 0.338 0.345 0.625 0.500 CB 1.070 9 residues pruned to eliminate duplicates Z: 50 34.911 2.046 0.591 0.575 0.918 0.592 CA 1.552 50 residues pruned to eliminate duplicates Z: 7 8.974 1.778 0.761 0.683 0.833 0.667 CB 1.187 6 residues pruned to eliminate duplicates Z: 19 19.747 2.027 0.542 0.469 0.889 0.444 CA 1.729 19 residues pruned to eliminate duplicates Z: 6 4.531 1.499 0.514 0.468 0.800 0.600 CA 1.153 6 residues pruned to eliminate duplicates Z: 16 13.298 1.733 0.565 0.524 1.000 0.667 CB 1.236 7 residues pruned to eliminate duplicates Z: 17 23.933 1.920 0.831 0.813 0.875 0.375 CB 1.482 17 residues pruned to eliminate duplicates Z: 7 5.530 1.703 0.330 0.492 0.833 0.667 N 1.205 7 residues pruned to eliminate duplicates Z: 16 18.624 1.982 0.473 0.920 1.000 0.933 CB 1.160 16 residues pruned to eliminate duplicates Z: 6 2.626 1.877 0.387 0.831 0.800 0.600 CB 0.424 Z: 16 30.419 2.024 0.788 0.925 1.000 0.800 CB 1.523 16 residues pruned to eliminate duplicates Z: 7 6.776 1.803 0.580 0.375 0.833 0.500 CB 1.331 Z: 13 22.719 1.944 0.663 0.854 1.000 0.917 CB 1.498 14 residues pruned to eliminate duplicates Z: 43 23.277 1.880 0.668 0.580 0.881 0.643 CB 1.204 43 residues pruned to eliminate duplicates Z: 16 27.352 1.988 0.852 0.908 1.000 0.867 CB 1.362 16 residues pruned to eliminate duplicates Z: 6 3.128 1.561 0.130 0.584 0.600 0.600 N 1.219 Z: 15 28.191 2.071 0.945 0.915 0.929 0.786 CA 1.423 15 residues pruned to eliminate duplicates Z: 15 9.237 1.757 0.564 0.334 0.929 0.500 CB 1.160 15 residues pruned to eliminate duplicates Z: 19 27.613 1.951 0.799 0.897 0.944 0.778 CB 1.406 19 residues pruned to eliminate duplicates Z: 50 33.669 2.023 0.670 0.632 0.857 0.592 CB 1.467 50 residues pruned to eliminate duplicates Z: 11 2.377 1.511 0.205 0.164 0.700 0.400 CB 0.888 11 residues pruned to eliminate duplicates Z: 9 16.156 1.627 0.834 0.829 1.000 0.875 CB 1.440 9 residues pruned to eliminate duplicates Z: 6 4.214 1.667 0.148 0.406 1.000 0.600 CB 1.087 Z: 20 23.505 1.887 0.540 0.907 0.947 0.895 CA 1.392 19 residues pruned to eliminate duplicates Z: 8 3.820 1.424 0.238 0.209 1.000 0.571 CA 1.155 Z: 15 23.612 2.229 0.783 0.842 1.000 0.786 CA 1.183 15 residues pruned to eliminate duplicates Z: 8 4.233 1.833 0.279 0.550 0.857 0.571 CB 0.758 8 residues pruned to eliminate duplicates Z: 7 3.599 1.675 0.252 0.709 0.833 0.667 CB 0.695 Z: 14 17.781 1.991 1.009 0.813 0.615 0.308 CB 1.526 14 residues pruned to eliminate duplicates Z: 18 36.586 2.149 0.962 0.925 1.000 0.412 CB 1.478 18 residues pruned to eliminate duplicates Z: 43 25.705 2.038 0.492 0.562 0.833 0.595 CA 1.474 35 residues pruned to eliminate duplicates Z: 14 28.487 2.269 1.027 0.864 1.000 0.846 CA 1.259 16 residues pruned to eliminate duplicates Z: 16 35.488 2.084 1.049 0.917 1.000 0.533 CA 1.514 16 residues pruned to eliminate duplicates Z: 27 9.996 1.806 0.445 0.352 0.885 0.500 CB 0.997 24 residues pruned to eliminate duplicates Z: 14 19.533 1.863 0.614 0.824 1.000 0.538 CA 1.362 14 residues pruned to eliminate duplicates Z: 10 13.194 1.704 0.775 0.787 0.889 0.667 CB 1.271 10 residues pruned to eliminate duplicates Z: 6 2.101 1.965 0.139 0.861 0.800 0.800 CB 0.386 Z: 21 22.931 2.031 0.575 0.506 1.000 0.600 CB 1.593 21 residues pruned to eliminate duplicates Z: 20 16.361 2.123 0.509 0.408 0.947 0.632 CB 1.362 20 residues pruned to eliminate duplicates Z: 9 3.076 1.569 0.435 0.881 1.000 0.750 CB 0.350 Z: 25 18.925 2.015 0.470 0.453 0.958 0.750 CA 1.428 25 residues pruned to eliminate duplicates Z: 13 14.607 1.883 0.417 0.814 0.917 0.750 CA 1.312 13 residues pruned to eliminate duplicates Z: 18 28.835 1.992 1.115 0.944 1.000 0.882 CB 1.150 19 residues pruned to eliminate duplicates Z: 54 34.420 2.016 0.496 0.597 0.943 0.698 CB 1.515 55 residues pruned to eliminate duplicates Z: 7 10.321 1.792 0.528 0.577 1.000 0.833 CA 1.430 6 residues pruned to eliminate duplicates Z: 6 3.039 1.576 0.509 0.298 0.800 0.600 CB 0.896 Z: 16 24.436 1.823 0.919 0.904 1.000 0.667 CB 1.285 16 residues pruned to eliminate duplicates Z: 31 14.475 1.908 0.294 0.428 0.900 0.500 CB 1.281 31 residues pruned to eliminate duplicates Z: 7 10.164 2.034 0.479 0.632 0.833 0.833 CA 1.462 7 residues pruned to eliminate duplicates Z: 19 10.988 1.901 0.310 0.433 0.833 0.444 CB 1.337 19 residues pruned to eliminate duplicates Z: 8 15.512 1.859 0.825 0.751 1.000 1.000 CB 1.382 10 residues pruned to eliminate duplicates Z: 7 8.720 1.798 0.369 0.808 1.000 1.000 CB 1.105 Z: 17 28.099 1.964 0.909 0.853 0.938 0.625 CA 1.478 17 residues pruned to eliminate duplicates Z: 15 18.302 1.809 0.548 0.845 1.000 0.571 CA 1.299 15 residues pruned to eliminate duplicates Z: 6 5.141 1.724 0.616 0.472 0.800 0.800 CB 1.062 Z: 6 6.915 1.806 0.532 0.878 1.000 1.000 CB 0.811 9 residues pruned to eliminate duplicates Z: 6 9.749 1.820 0.379 0.763 1.000 1.000 CB 1.375 Z: 8 5.638 1.874 0.266 0.616 0.857 0.571 CB 0.939 8 residues pruned to eliminate duplicates Z: 20 6.103 1.717 0.255 0.230 0.789 0.368 CB 1.128 20 residues pruned to eliminate duplicates Z: 14 19.385 1.854 0.570 0.863 1.000 0.923 CA 1.355 14 residues pruned to eliminate duplicates Z: 9 7.121 1.700 0.628 0.568 0.750 0.750 CB 1.136 Z: 9 8.022 1.775 0.670 0.536 0.875 0.500 CB 1.056 9 residues pruned to eliminate duplicates Z: 29 20.462 1.954 0.780 0.637 0.857 0.571 CB 1.141 28 residues pruned to eliminate duplicates Z: 19 12.679 1.865 0.574 0.585 0.944 0.611 CB 0.993 25 residues pruned to eliminate duplicates Z: 27 30.188 2.005 0.793 0.760 0.962 0.885 CB 1.359 27 residues pruned to eliminate duplicates Z: 10 9.194 1.727 0.953 0.428 0.889 0.444 CB 1.101 10 residues pruned to eliminate duplicates Z: 21 15.011 1.952 0.462 0.404 0.900 0.550 CB 1.446 21 residues pruned to eliminate duplicates Z: 6 7.167 1.857 0.456 0.647 1.000 0.800 CB 1.033 6 residues pruned to eliminate duplicates Z: 27 20.943 2.107 0.697 0.573 0.885 0.731 CA 1.210 27 residues pruned to eliminate duplicates Z: 21 14.973 1.862 0.454 0.532 0.900 0.650 CB 1.332 20 residues pruned to eliminate duplicates Z: 24 17.954 1.983 0.448 0.620 0.913 0.565 CB 1.275 24 residues pruned to eliminate duplicates Z: 53 26.992 1.910 0.735 0.464 0.904 0.519 CB 1.297 74 residues pruned to eliminate duplicates Z: 11 9.295 1.716 0.889 0.430 0.700 0.300 O 1.393 11 residues pruned to eliminate duplicates Z: 16 23.683 2.192 0.678 0.876 0.933 0.733 CA 1.295 15 residues pruned to eliminate duplicates Z: 16 29.659 2.041 0.717 0.927 1.000 0.933 CA 1.532 16 residues pruned to eliminate duplicates Z: 6 4.790 1.598 0.433 0.519 1.000 0.800 CB 0.918 6 residues pruned to eliminate duplicates 6 0.556 1.172 0.320 0.419 0.800 0.400 CB 0.218 ? Z: 14 21.469 2.013 0.559 0.888 1.000 0.615 CA 1.367 14 residues pruned to eliminate duplicates Z: 48 21.370 1.956 0.510 0.510 0.872 0.660 CB 1.199 48 residues pruned to eliminate duplicates Z: 15 28.769 2.071 1.081 0.887 0.929 0.714 CA 1.385 15 residues pruned to eliminate duplicates Z: 61 36.842 2.044 0.627 0.549 0.900 0.667 CB 1.516 61 residues pruned to eliminate duplicates Z: 16 26.599 1.978 0.909 0.865 0.933 0.800 CA 1.428 16 residues pruned to eliminate duplicates Z: 19 27.997 2.001 0.853 0.908 0.944 0.889 CB 1.339 19 residues pruned to eliminate duplicates Z: 13 15.168 1.927 0.507 0.803 0.833 0.750 CB 1.389 10 residues pruned to eliminate duplicates 7 1.631 1.709 -0.348 0.318 0.833 0.667 CB 0.878 ? Z: 19 27.246 2.012 0.837 0.917 0.944 0.889 CB 1.298 19 residues pruned to eliminate duplicates Z: 10 4.035 1.550 0.151 0.518 0.889 0.444 CB 0.833 9 residues pruned to eliminate duplicates Z: 42 32.315 2.049 0.710 0.621 0.902 0.439 CB 1.424 42 residues pruned to eliminate duplicates Z: 16 8.270 1.625 0.467 0.395 0.800 0.533 CB 1.251 6 residues pruned to eliminate duplicates Z: 17 25.260 2.027 0.570 0.945 1.000 0.938 CB 1.373 17 residues pruned to eliminate duplicates Z: 13 21.771 2.009 0.516 0.892 1.000 0.917 CA 1.482 13 residues pruned to eliminate duplicates Z: 37 19.015 1.890 0.708 0.465 0.833 0.472 CB 1.220 28 residues pruned to eliminate duplicates Z: 12 5.976 1.374 0.368 0.430 0.909 0.364 CA 1.135 12 residues pruned to eliminate duplicates Z: 8 6.028 1.614 0.321 0.718 0.857 0.429 CB 1.023 5 residues pruned to eliminate duplicates Z: 6 5.944 1.581 0.576 0.792 0.800 0.600 CB 1.032 6 residues pruned to eliminate duplicates Z: 9 6.984 1.721 0.460 0.520 0.750 0.500 CB 1.284 6 residues pruned to eliminate duplicates Z: 28 16.036 1.903 0.305 0.582 0.926 0.741 CB 1.240 28 residues pruned to eliminate duplicates Z: 25 18.319 1.972 0.551 0.414 0.917 0.542 CB 1.459 26 residues pruned to eliminate duplicates Z: 6 7.333 1.721 0.416 0.849 0.800 0.800 CA 1.247 7 residues pruned to eliminate duplicates Z: 17 11.108 1.865 0.705 0.415 0.750 0.688 CB 1.272 17 residues pruned to eliminate duplicates Z: 6 6.006 1.847 0.269 0.600 0.800 0.600 CB 1.302 Z: 20 34.464 1.926 0.970 0.928 1.000 0.895 CA 1.458 20 residues pruned to eliminate duplicates Z: 6 8.085 1.736 0.397 0.851 1.000 1.000 CA 1.103 6 residues pruned to eliminate duplicates Z: 55 28.520 1.923 0.550 0.521 0.870 0.611 CB 1.466 54 residues pruned to eliminate duplicates Z: 10 5.823 1.631 0.285 0.549 0.778 0.556 CB 1.136 10 residues pruned to eliminate duplicates Z: 8 4.340 1.725 0.368 0.643 1.000 0.571 CB 0.608 Z: 15 29.397 2.055 0.929 0.907 1.000 0.643 CA 1.409 15 residues pruned to eliminate duplicates Z: 18 28.425 2.053 0.692 0.937 1.000 0.882 CB 1.381 18 residues pruned to eliminate duplicates Z: 19 5.825 1.498 0.555 0.262 0.833 0.389 CB 0.928 13 residues pruned to eliminate duplicates Z: 15 13.482 1.942 0.411 0.460 0.929 0.643 CA 1.476 17 residues pruned to eliminate duplicates Z: 20 15.774 1.884 0.758 0.645 0.895 0.421 CB 1.067 34 residues pruned to eliminate duplicates Z: 61 33.315 1.977 0.650 0.552 0.883 0.667 CA 1.419 78 residues pruned to eliminate duplicates Z: 17 18.909 1.903 0.456 0.887 0.938 0.750 CA 1.312 17 residues pruned to eliminate duplicates Z: 6 4.420 1.656 -0.142 0.738 1.000 0.800 CB 1.124 Z: 10 2.240 1.722 0.173 0.347 0.667 0.556 CB 0.654 10 residues pruned to eliminate duplicates Z: 6 5.215 1.664 0.355 0.736 1.000 0.600 CA 0.837 6 residues pruned to eliminate duplicates Z: 16 19.396 1.966 0.434 0.900 1.000 0.800 CA 1.269 16 residues pruned to eliminate duplicates Z: 16 10.445 1.868 0.227 0.385 0.867 0.600 CB 1.533 16 residues pruned to eliminate duplicates Z: 7 4.111 1.728 -0.192 0.553 0.833 0.833 CB 1.370 7 residues pruned to eliminate duplicates Z: 13 8.470 1.778 0.465 0.412 0.917 0.500 CA 1.123 Z: 30 28.117 2.085 0.585 0.543 0.966 0.724 CA 1.570 30 residues pruned to eliminate duplicates Z: 19 10.971 1.656 0.839 0.391 0.778 0.556 CA 1.225 13 residues pruned to eliminate duplicates Z: 11 6.678 1.672 0.817 0.367 0.700 0.700 CB 1.145 11 residues pruned to eliminate duplicates Z: 6 4.190 1.507 0.318 0.656 0.800 0.800 O 1.020 Z: 15 6.638 1.724 0.419 0.303 0.786 0.500 CB 1.149 15 residues pruned to eliminate duplicates Z: 6 3.764 1.526 -0.069 0.753 1.000 0.800 CB 0.946 Z: 7 2.938 1.698 0.118 0.378 0.667 0.333 CB 1.079 Z: 13 32.505 2.259 1.123 0.888 1.000 0.750 CB 1.409 13 residues pruned to eliminate duplicates Z: 19 23.397 1.954 0.757 0.852 0.944 0.611 CB 1.258 19 residues pruned to eliminate duplicates Z: 17 20.641 1.897 0.466 0.894 1.000 0.875 CA 1.332 17 residues pruned to eliminate duplicates Z: 11 8.107 1.835 0.341 0.524 0.900 0.800 CA 1.130 11 residues pruned to eliminate duplicates Z: 17 18.830 1.928 0.834 0.841 0.812 0.500 CB 1.222 17 residues pruned to eliminate duplicates Z: 6 4.504 1.602 0.508 0.626 0.800 0.600 CA 0.926 Z: 7 6.644 1.870 0.258 0.599 0.833 0.333 CB 1.259 6 residues pruned to eliminate duplicates Z: 20 12.915 1.848 0.193 0.548 0.895 0.684 CA 1.434 20 residues pruned to eliminate duplicates Z: 8 3.247 1.951 -0.090 0.071 0.857 0.714 CB 1.411 8 residues pruned to eliminate duplicates Z: 35 32.372 1.983 0.746 0.660 0.971 0.794 CA 1.425 54 residues pruned to eliminate duplicates Z: 13 17.285 2.164 0.610 0.713 0.917 0.750 CA 1.288 13 residues pruned to eliminate duplicates Z: 9 3.431 1.524 0.241 0.498 0.750 0.750 CB 0.856 9 residues pruned to eliminate duplicates Z: 10 3.785 1.370 0.565 0.420 0.778 0.556 N 0.822 Z: 32 12.577 1.845 0.427 0.353 0.903 0.452 CB 1.114 27 residues pruned to eliminate duplicates Z: 35 20.615 1.900 0.522 0.444 0.882 0.559 CA 1.467 32 residues pruned to eliminate duplicates Z: 8 2.854 1.228 0.597 0.360 0.714 0.429 CB 0.895 Z: 11 8.545 1.944 0.142 0.454 0.900 0.700 CB 1.417 11 residues pruned to eliminate duplicates Z: 7 3.241 1.650 0.296 0.645 0.667 0.667 CB 0.810 Z: 6 2.266 1.663 0.113 0.476 0.600 0.600 CB 0.935 Z: 8 3.840 1.650 0.668 0.343 0.714 0.286 CB 0.875 Z: 6 6.526 1.917 0.324 0.394 0.800 0.800 N 1.609 6 residues pruned to eliminate duplicates Z: 36 17.193 1.821 0.587 0.403 0.857 0.486 CB 1.299 62 residues pruned to eliminate duplicates Z: 6 2.242 1.242 0.713 0.516 0.800 0.400 N 0.580 Z: 7 2.969 1.487 0.335 0.720 1.000 0.833 CB 0.500 Z: 14 32.251 2.030 1.082 0.936 1.000 0.846 CB 1.473 14 residues pruned to eliminate duplicates Z: 10 10.920 1.828 0.465 0.572 1.000 0.556 CA 1.268 Z: 14 4.514 1.526 0.655 0.199 0.692 0.385 CB 1.023 Z: 7 4.372 1.733 0.241 0.454 0.833 0.667 CB 1.044 7 residues pruned to eliminate duplicates 6 1.885 1.345 0.552 0.291 0.600 0.600 CB 0.851 ? Z: 6 2.547 1.353 0.385 0.274 0.800 0.400 CB 0.982 Z: 8 7.333 1.648 0.794 0.567 0.857 0.571 CB 1.025 Z: 6 2.790 1.475 0.291 0.322 1.000 0.600 C 0.797 8 1.570 1.508 0.065 0.318 0.429 0.429 N 1.055 ? Z: 6 4.131 1.507 0.313 0.638 0.800 0.600 CB 1.026 Z: 13 23.669 2.012 0.679 0.847 1.000 0.833 CB 1.502 13 residues pruned to eliminate duplicates Z: 7 7.972 1.571 0.592 0.796 1.000 0.667 CA 1.004 Z: 9 8.972 2.028 0.681 0.304 0.875 0.500 CB 1.323 4 residues pruned to eliminate duplicates Z: 17 30.697 2.092 0.765 0.932 1.000 0.812 CB 1.452 17 residues pruned to eliminate duplicates Z: 24 13.659 1.835 0.247 0.448 0.913 0.565 CB 1.438 Z: 7 4.154 1.498 0.491 0.455 1.000 0.500 CB 0.795 6 1.592 1.470 0.211 0.436 0.600 0.400 N 0.712 ? Z: 6 4.930 1.391 0.444 0.828 1.000 1.000 N 0.826 Z: 19 13.973 1.808 0.240 0.753 0.944 0.722 CA 1.241 19 residues pruned to eliminate duplicates Z: 29 13.393 1.739 0.483 0.436 0.857 0.643 CB 1.224 24 residues pruned to eliminate duplicates 6 1.903 1.555 0.254 0.109 0.600 0.200 C 1.195 ? Z: 36 28.374 2.032 0.555 0.649 0.914 0.629 CB 1.446 34 residues pruned to eliminate duplicates Z: 13 4.769 1.700 0.416 0.351 0.750 0.500 CB 0.896 Z: 21 12.080 1.915 0.418 0.389 0.850 0.600 CB 1.316 21 residues pruned to eliminate duplicates Z: 14 10.288 1.706 0.475 0.488 0.923 0.462 CB 1.243 14 residues pruned to eliminate duplicates Z: 12 4.059 1.599 0.230 0.298 0.818 0.545 CB 0.953 Z: 7 14.665 1.756 1.064 0.671 1.000 0.833 CA 1.411 7 residues pruned to eliminate duplicates Z: 29 10.976 1.774 0.541 0.422 0.786 0.429 CB 1.047 29 residues pruned to eliminate duplicates Z: 6 2.450 1.517 0.283 0.433 0.600 0.400 CB 1.005 Z: 18 22.149 2.005 0.790 0.893 0.941 0.824 CB 1.142 18 residues pruned to eliminate duplicates Z: 19 9.574 1.849 0.370 0.338 0.722 0.389 CA 1.472 19 residues pruned to eliminate duplicates Z: 6 3.646 1.504 -0.184 0.765 1.000 0.600 CB 1.050 6 residues pruned to eliminate duplicates Z: 13 17.136 2.098 0.556 0.643 0.917 0.833 CA 1.446 Z: 10 6.897 1.785 -0.039 0.712 0.778 0.667 CA 1.422 10 residues pruned to eliminate duplicates Z: 10 8.943 1.530 0.283 0.792 1.000 0.889 CB 1.175 10 residues pruned to eliminate duplicates Z: 13 7.289 1.581 0.701 0.415 0.750 0.667 O 1.140 8 residues pruned to eliminate duplicates Z: 10 11.959 1.896 0.702 0.599 0.778 0.556 CB 1.444 9 residues pruned to eliminate duplicates Z: 35 20.779 1.793 0.736 0.503 0.853 0.500 CB 1.339 20 residues pruned to eliminate duplicates Z: 51 32.628 1.979 0.777 0.532 0.940 0.560 CB 1.352 51 residues pruned to eliminate duplicates Z: 12 5.612 1.436 0.529 0.293 1.000 0.364 CA 0.972 Z: 13 4.717 1.517 0.629 0.286 0.750 0.250 N 0.935 Using tripeptides from previous cycle as seeds Z: 6 7.143 1.924 0.456 0.635 1.000 0.800 CB 1.004 Z: 6 3.049 1.307 0.665 0.264 1.000 0.600 CA 0.820 6 residues pruned to eliminate duplicates Z: 16 8.078 1.735 0.361 0.372 0.867 0.400 CB 1.169 15 residues pruned to eliminate duplicates Z: 7 6.195 1.454 0.689 0.520 1.000 0.667 C 1.009 7 residues pruned to eliminate duplicates Z: 26 16.157 2.009 0.430 0.397 0.920 0.520 CB 1.363 26 residues pruned to eliminate duplicates Z: 23 19.376 2.111 0.504 0.448 0.909 0.636 CB 1.511 23 residues pruned to eliminate duplicates Z: 24 19.213 1.964 0.650 0.482 0.870 0.522 CA 1.449 24 residues pruned to eliminate duplicates Z: 24 18.777 2.033 0.561 0.398 0.957 0.652 CB 1.436 24 residues pruned to eliminate duplicates Z: 6 8.256 1.817 0.523 0.453 1.000 0.800 CB 1.400 6 residues pruned to eliminate duplicates Z: 19 17.167 2.103 0.532 0.426 1.000 0.722 CB 1.357 19 residues pruned to eliminate duplicates Z: 21 18.685 2.067 0.421 0.482 1.000 0.600 CB 1.449 21 residues pruned to eliminate duplicates Z: 23 19.060 2.075 0.533 0.443 1.000 0.682 CB 1.355 23 residues pruned to eliminate duplicates Z: 25 16.660 1.923 0.415 0.399 0.958 0.708 CB 1.451 25 residues pruned to eliminate duplicates Z: 24 19.090 2.034 0.558 0.460 0.913 0.652 CB 1.433 24 residues pruned to eliminate duplicates Z: 7 4.886 1.812 0.334 0.404 1.000 0.667 CB 0.913 Z: 6 7.530 2.000 0.240 0.473 1.000 0.600 CB 1.394 14 residues pruned to eliminate duplicates Z: 6 5.606 1.669 0.341 0.645 0.800 0.600 CA 1.224 6 residues pruned to eliminate duplicates Z: 7 3.261 1.143 0.673 0.337 1.000 0.333 N 0.832 7 residues pruned to eliminate duplicates Z: 21 12.825 1.857 0.462 0.455 0.900 0.300 CB 1.229 22 residues pruned to eliminate duplicates Z: 6 8.509 1.860 0.754 0.348 1.000 0.800 CA 1.375 6 residues pruned to eliminate duplicates Z: 25 11.599 1.906 0.462 0.371 0.833 0.333 CB 1.171 25 residues pruned to eliminate duplicates Z: 6 3.651 1.550 0.552 0.358 1.000 0.600 CA 0.791 Z: 34 12.518 1.792 0.475 0.314 0.848 0.424 CB 1.193 33 residues pruned to eliminate duplicates Z: 6 2.750 1.551 0.131 0.137 1.000 0.600 CA 1.101 6 residues pruned to eliminate duplicates Z: 7 2.899 1.504 0.007 0.490 0.667 0.333 N 1.184 7 residues pruned to eliminate duplicates Z: 22 13.797 1.890 0.391 0.477 0.857 0.524 CB 1.367 22 residues pruned to eliminate duplicates Z: 7 6.738 1.664 0.022 0.781 1.000 0.833 CA 1.263 7 residues pruned to eliminate duplicates Z: 9 5.605 1.684 -0.035 0.645 0.875 0.750 CB 1.218 9 residues pruned to eliminate duplicates Z: 12 6.484 1.727 0.294 0.405 0.636 0.455 N 1.519 12 residues pruned to eliminate duplicates Z: 25 12.899 1.837 0.293 0.359 0.875 0.583 CB 1.475 25 residues pruned to eliminate duplicates Z: 21 12.591 1.895 0.255 0.482 0.850 0.450 CB 1.418 21 residues pruned to eliminate duplicates Z: 22 13.927 1.847 0.520 0.406 0.857 0.429 CA 1.393 22 residues pruned to eliminate duplicates Z: 9 8.684 1.912 0.533 0.588 0.750 0.500 CA 1.283 9 residues pruned to eliminate duplicates Z: 23 13.312 1.824 0.578 0.428 0.818 0.545 CB 1.299 23 residues pruned to eliminate duplicates Z: 23 16.924 1.894 0.592 0.464 0.909 0.682 CB 1.366 29 residues pruned to eliminate duplicates Z: 8 8.849 1.950 0.489 0.634 0.857 0.286 CB 1.186 8 residues pruned to eliminate duplicates Z: 21 15.405 1.967 0.455 0.462 0.900 0.550 CA 1.391 27 residues pruned to eliminate duplicates Z: 11 12.454 1.746 0.575 0.607 1.000 0.700 C 1.293 11 residues pruned to eliminate duplicates Z: 21 14.092 1.913 0.404 0.458 0.900 0.700 CA 1.361 21 residues pruned to eliminate duplicates Z: 24 13.951 1.908 0.447 0.405 0.870 0.478 CB 1.339 24 residues pruned to eliminate duplicates Z: 22 17.503 1.966 0.484 0.508 0.952 0.667 CA 1.363 21 residues pruned to eliminate duplicates Z: 7 7.116 1.612 0.696 0.808 0.833 0.333 CB 0.975 7 residues pruned to eliminate duplicates Z: 6 3.525 1.312 0.364 0.735 0.800 0.600 CA 0.892 6 residues pruned to eliminate duplicates Z: 7 7.842 1.612 0.652 0.753 0.833 0.667 CA 1.151 7 residues pruned to eliminate duplicates Z: 6 6.020 1.476 0.336 0.802 1.000 0.800 CB 1.049 6 residues pruned to eliminate duplicates Z: 23 24.096 2.220 0.763 0.551 0.909 0.591 CA 1.373 22 residues pruned to eliminate duplicates Z: 7 4.644 1.569 0.474 0.565 0.833 0.667 CA 0.924 7 residues pruned to eliminate duplicates Z: 27 23.783 2.212 0.557 0.596 0.923 0.577 CA 1.339 28 residues pruned to eliminate duplicates Z: 18 23.907 2.040 0.851 0.719 0.882 0.706 CA 1.428 18 residues pruned to eliminate duplicates Z: 17 24.700 2.311 0.714 0.747 0.875 0.750 CA 1.429 17 residues pruned to eliminate duplicates Z: 27 16.804 2.105 0.411 0.529 0.846 0.692 CA 1.274 27 residues pruned to eliminate duplicates Z: 17 24.872 2.288 0.668 0.741 0.938 0.688 CA 1.400 17 residues pruned to eliminate duplicates Z: 15 17.806 2.113 0.813 0.648 0.857 0.714 CA 1.263 15 residues pruned to eliminate duplicates Z: 18 23.606 2.232 0.556 0.712 0.941 0.824 CA 1.445 18 residues pruned to eliminate duplicates Z: 16 23.640 2.222 0.815 0.666 0.933 0.667 CA 1.391 24 residues pruned to eliminate duplicates Z: 17 25.732 2.043 1.025 0.845 0.938 0.562 CA 1.233 17 residues pruned to eliminate duplicates Z: 27 24.654 2.178 0.771 0.553 0.885 0.500 CB 1.346 17 residues pruned to eliminate duplicates Z: 14 28.164 2.251 1.085 0.831 0.923 0.538 CA 1.355 14 residues pruned to eliminate duplicates Z: 27 23.689 2.166 0.603 0.580 0.923 0.615 CB 1.342 29 residues pruned to eliminate duplicates Z: 15 25.118 2.156 1.139 0.821 0.857 0.643 CA 1.286 15 residues pruned to eliminate duplicates Z: 17 31.850 2.269 0.948 0.766 1.000 0.750 CA 1.423 16 residues pruned to eliminate duplicates Z: 15 28.843 2.280 0.928 0.849 1.000 0.643 CA 1.300 15 residues pruned to eliminate duplicates Z: 17 28.336 2.273 0.801 0.748 1.000 0.688 CA 1.386 17 residues pruned to eliminate duplicates Z: 22 26.126 1.936 0.883 0.663 0.952 0.714 CA 1.411 30 residues pruned to eliminate duplicates Z: 13 25.591 2.129 0.940 0.878 0.917 0.750 CA 1.416 13 residues pruned to eliminate duplicates Z: 26 21.127 1.866 0.928 0.468 0.880 0.520 CA 1.378 25 residues pruned to eliminate duplicates Z: 16 24.549 1.945 0.994 0.839 0.933 0.600 CA 1.307 16 residues pruned to eliminate duplicates Z: 27 20.822 1.908 0.792 0.497 0.923 0.538 CA 1.298 22 residues pruned to eliminate duplicates Z: 16 30.502 2.036 1.035 0.928 0.933 0.800 CA 1.425 16 residues pruned to eliminate duplicates Z: 21 23.944 1.969 0.812 0.621 0.950 0.550 CA 1.409 28 residues pruned to eliminate duplicates Z: 15 28.612 2.035 0.936 0.894 0.929 0.786 CB 1.499 15 residues pruned to eliminate duplicates Z: 22 22.792 2.006 0.716 0.641 0.857 0.619 CA 1.477 22 residues pruned to eliminate duplicates Z: 19 24.523 1.999 0.809 0.705 0.889 0.778 CA 1.492 19 residues pruned to eliminate duplicates Z: 21 19.668 1.833 1.033 0.632 0.900 0.550 CB 1.159 21 residues pruned to eliminate duplicates Z: 19 24.443 1.950 0.922 0.726 0.889 0.722 CA 1.410 19 residues pruned to eliminate duplicates Z: 22 23.130 1.901 1.031 0.588 0.857 0.571 CA 1.402 22 residues pruned to eliminate duplicates Z: 17 28.707 1.950 1.001 0.921 0.938 0.688 CA 1.380 17 residues pruned to eliminate duplicates Z: 20 27.036 1.978 0.979 0.688 0.947 0.684 CA 1.407 18 residues pruned to eliminate duplicates Z: 17 25.639 1.990 0.941 0.775 1.000 0.750 CB 1.302 17 residues pruned to eliminate duplicates Z: 12 7.734 1.774 1.007 0.323 0.727 0.455 CB 1.094 9 residues pruned to eliminate duplicates Z: 6 7.731 1.905 0.427 0.324 1.000 0.600 CA 1.543 6 residues pruned to eliminate duplicates Z: 7 5.006 1.893 0.517 0.418 0.667 0.000 CB 1.162 7 residues pruned to eliminate duplicates Z: 9 5.917 1.734 0.903 0.365 0.625 0.500 CB 1.172 9 residues pruned to eliminate duplicates Z: 10 8.945 1.742 0.566 0.337 0.889 0.444 CB 1.469 10 residues pruned to eliminate duplicates Z: 24 13.197 1.956 0.469 0.366 0.826 0.478 CB 1.339 24 residues pruned to eliminate duplicates Z: 9 4.298 1.390 0.769 0.335 0.625 0.375 O 1.184 9 residues pruned to eliminate duplicates Z: 41 28.912 2.008 0.605 0.544 0.975 0.625 CB 1.394 41 residues pruned to eliminate duplicates Z: 6 3.543 1.934 -0.156 0.286 1.000 0.800 CB 1.235 6 residues pruned to eliminate duplicates Z: 17 10.980 2.016 0.244 0.266 0.938 0.688 CB 1.524 17 residues pruned to eliminate duplicates Z: 14 5.352 1.783 0.409 0.073 0.923 0.462 CB 1.117 14 residues pruned to eliminate duplicates Z: 32 21.785 1.961 0.597 0.475 0.935 0.516 CB 1.370 19 residues pruned to eliminate duplicates Z: 19 22.238 1.933 0.547 0.784 1.000 0.889 CB 1.366 19 residues pruned to eliminate duplicates Z: 17 10.514 1.927 0.404 0.290 0.938 0.500 CB 1.312 17 residues pruned to eliminate duplicates Z: 51 27.070 1.957 0.593 0.520 0.900 0.660 CB 1.337 51 residues pruned to eliminate duplicates Z: 50 32.912 2.001 0.543 0.643 0.898 0.633 CA 1.484 50 residues pruned to eliminate duplicates Z: 52 30.085 2.012 0.673 0.475 0.902 0.608 CB 1.423 35 residues pruned to eliminate duplicates Z: 16 26.957 1.984 0.759 0.909 1.000 0.800 CA 1.415 16 residues pruned to eliminate duplicates Z: 37 27.826 2.020 0.633 0.481 0.972 0.583 CB 1.473 37 residues pruned to eliminate duplicates Z: 39 24.014 2.008 0.492 0.487 0.947 0.605 CB 1.391 39 residues pruned to eliminate duplicates Z: 42 22.320 1.909 0.507 0.518 0.854 0.463 CB 1.394 42 residues pruned to eliminate duplicates Z: 56 22.918 1.855 0.634 0.456 0.909 0.600 CB 1.173 56 residues pruned to eliminate duplicates Z: 34 28.393 2.026 0.594 0.544 0.970 0.576 CB 1.512 34 residues pruned to eliminate duplicates Z: 39 35.218 2.013 0.863 0.654 0.921 0.553 CB 1.434 39 residues pruned to eliminate duplicates Z: 33 29.823 2.094 0.677 0.539 0.969 0.656 CB 1.491 33 residues pruned to eliminate duplicates Z: 39 29.711 2.026 0.656 0.537 0.974 0.579 CB 1.423 39 residues pruned to eliminate duplicates Z: 56 34.328 2.014 0.694 0.519 0.945 0.400 CB 1.408 56 residues pruned to eliminate duplicates Z: 33 30.821 2.007 0.878 0.581 0.969 0.562 CB 1.380 33 residues pruned to eliminate duplicates Z: 55 37.558 2.022 0.628 0.591 0.963 0.574 CB 1.478 55 residues pruned to eliminate duplicates Z: 55 39.403 2.048 0.723 0.576 0.944 0.648 CB 1.496 55 residues pruned to eliminate duplicates Z: 39 31.060 1.993 0.832 0.513 0.921 0.447 CB 1.480 39 residues pruned to eliminate duplicates Z: 41 23.645 1.951 0.612 0.463 0.850 0.450 CB 1.452 41 residues pruned to eliminate duplicates Z: 41 29.418 1.981 0.697 0.529 0.950 0.450 CB 1.415 41 residues pruned to eliminate duplicates Z: 50 27.163 1.948 0.693 0.461 0.898 0.469 CB 1.363 50 residues pruned to eliminate duplicates Z: 15 11.876 1.902 0.596 0.425 0.857 0.286 CA 1.318 15 residues pruned to eliminate duplicates Z: 57 40.884 2.055 0.744 0.588 0.929 0.625 CB 1.510 57 residues pruned to eliminate duplicates Z: 47 29.292 1.998 0.674 0.470 0.935 0.478 CB 1.423 47 residues pruned to eliminate duplicates Z: 31 25.722 1.971 0.640 0.605 0.900 0.667 CB 1.461 31 residues pruned to eliminate duplicates Z: 54 41.737 2.030 0.780 0.602 0.962 0.585 CB 1.496 54 residues pruned to eliminate duplicates Z: 57 39.406 2.052 0.798 0.592 0.911 0.518 CB 1.435 57 residues pruned to eliminate duplicates Z: 58 40.469 2.041 0.807 0.582 0.930 0.579 CB 1.444 58 residues pruned to eliminate duplicates Z: 54 34.541 2.039 0.754 0.518 0.925 0.604 CB 1.409 54 residues pruned to eliminate duplicates Z: 53 29.089 1.953 0.609 0.571 0.865 0.558 CB 1.385 53 residues pruned to eliminate duplicates Z: 27 18.984 1.803 0.724 0.488 0.885 0.462 CB 1.370 27 residues pruned to eliminate duplicates Z: 30 14.946 1.876 0.745 0.381 0.724 0.379 CB 1.329 30 residues pruned to eliminate duplicates Z: 29 24.125 2.005 0.609 0.637 0.893 0.714 CB 1.392 29 residues pruned to eliminate duplicates Z: 23 23.100 1.978 0.708 0.713 0.864 0.682 CB 1.392 23 residues pruned to eliminate duplicates Z: 56 40.369 2.024 0.759 0.606 0.964 0.564 CB 1.435 90 residues pruned to eliminate duplicates Z: 47 39.816 2.072 0.772 0.673 0.891 0.565 CA 1.529 47 residues pruned to eliminate duplicates Z: 56 37.986 2.005 0.666 0.591 0.945 0.618 CB 1.487 56 residues pruned to eliminate duplicates Z: 57 31.074 1.968 0.640 0.520 0.893 0.554 CB 1.413 57 residues pruned to eliminate duplicates Z: 57 42.503 2.055 0.783 0.604 0.946 0.625 CB 1.485 57 residues pruned to eliminate duplicates Z: 27 18.568 1.988 0.516 0.423 0.885 0.423 CB 1.480 27 residues pruned to eliminate duplicates Z: 35 20.810 1.926 0.510 0.430 0.912 0.706 CB 1.447 29 residues pruned to eliminate duplicates Z: 18 26.555 1.878 0.841 0.853 0.941 0.824 CB 1.463 18 residues pruned to eliminate duplicates Z: 26 16.411 1.900 0.638 0.430 0.840 0.520 CB 1.350 26 residues pruned to eliminate duplicates Z: 8 5.799 2.139 0.144 0.132 0.857 0.571 CA 1.652 Z: 6 4.741 1.679 0.023 0.591 1.000 0.800 N 1.131 6 residues pruned to eliminate duplicates Z: 11 6.132 1.948 0.073 0.280 0.900 0.600 CB 1.323 16 residues pruned to eliminate duplicates Z: 7 4.064 1.699 0.205 0.411 0.833 0.667 CB 1.067 7 residues pruned to eliminate duplicates Z: 7 5.941 2.014 0.352 0.233 1.000 0.667 CB 1.214 7 residues pruned to eliminate duplicates Z: 6 7.099 1.783 0.373 0.535 1.000 0.600 CA 1.253 Z: 7 3.621 1.674 0.478 0.150 0.667 0.333 CA 1.380 6 residues pruned to eliminate duplicates Z: 7 7.916 1.650 0.523 0.450 1.000 0.500 O 1.353 7 1.183 1.190 0.497 0.232 0.667 0.333 CB 0.555 ? Z: 6 5.031 1.554 1.178 0.271 0.800 0.200 O 1.078 Z: 6 4.887 1.415 0.966 0.398 1.000 1.000 N 0.875 5 residues pruned to eliminate duplicates Z: 6 4.651 1.390 0.786 0.438 1.000 0.800 N 0.894 5 residues pruned to eliminate duplicates Z: 8 4.773 1.376 0.363 0.583 1.000 0.714 CB 0.888 Z: 6 6.866 1.832 0.490 0.448 1.000 1.000 CA 1.187 5 residues pruned to eliminate duplicates Z: 12 12.556 1.682 0.598 0.670 1.000 0.636 CB 1.204 7 residues pruned to eliminate duplicates Z: 13 18.137 1.921 0.593 0.699 1.000 0.917 CB 1.427 13 residues pruned to eliminate duplicates Z: 23 20.563 1.972 0.777 0.627 0.909 0.682 CB 1.221 26 residues pruned to eliminate duplicates Z: 15 21.585 1.740 1.027 0.847 1.000 0.643 CA 1.215 15 residues pruned to eliminate duplicates Z: 20 18.108 1.861 0.845 0.540 0.895 0.421 CB 1.300 20 residues pruned to eliminate duplicates Z: 13 21.619 2.001 0.848 0.820 0.833 0.750 CA 1.533 13 residues pruned to eliminate duplicates Z: 22 23.941 1.964 0.865 0.743 0.905 0.667 CB 1.269 22 residues pruned to eliminate duplicates Z: 58 35.716 1.999 0.615 0.557 0.895 0.667 CB 1.550 58 residues pruned to eliminate duplicates Z: 18 17.235 1.847 0.807 0.643 0.882 0.529 CB 1.242 18 residues pruned to eliminate duplicates Z: 26 16.648 1.901 0.643 0.576 0.880 0.720 CB 1.126 26 residues pruned to eliminate duplicates Z: 23 21.288 1.993 0.552 0.606 0.955 0.591 CB 1.390 23 residues pruned to eliminate duplicates Z: 40 18.579 1.880 0.446 0.453 0.846 0.564 CB 1.358 40 residues pruned to eliminate duplicates Z: 33 20.334 1.912 0.587 0.548 0.906 0.562 CB 1.247 33 residues pruned to eliminate duplicates Z: 24 20.252 1.964 0.664 0.586 0.913 0.565 CB 1.303 24 residues pruned to eliminate duplicates Z: 36 23.663 1.946 0.521 0.553 0.886 0.543 CB 1.449 36 residues pruned to eliminate duplicates Z: 20 20.026 2.010 0.373 0.718 1.000 0.895 CB 1.367 20 residues pruned to eliminate duplicates Z: 27 20.958 1.956 0.558 0.561 0.885 0.577 CB 1.437 27 residues pruned to eliminate duplicates Z: 36 22.792 1.957 0.705 0.572 0.800 0.657 CB 1.346 36 residues pruned to eliminate duplicates Z: 38 23.817 1.997 0.422 0.546 0.838 0.649 CA 1.574 38 residues pruned to eliminate duplicates Z: 61 35.160 1.936 0.629 0.567 0.900 0.650 CB 1.499 61 residues pruned to eliminate duplicates Z: 39 26.565 1.999 0.521 0.556 0.895 0.632 CB 1.500 39 residues pruned to eliminate duplicates Z: 47 24.497 1.954 0.408 0.513 0.913 0.696 CB 1.420 47 residues pruned to eliminate duplicates Z: 47 27.998 2.027 0.593 0.497 0.891 0.630 CB 1.439 50 residues pruned to eliminate duplicates Z: 6 5.357 1.941 0.043 0.416 1.000 0.600 CA 1.292 6 residues pruned to eliminate duplicates Z: 19 17.151 2.018 0.478 0.464 0.944 0.611 CA 1.488 19 residues pruned to eliminate duplicates Z: 29 22.830 2.066 0.352 0.550 0.964 0.786 CA 1.526 29 residues pruned to eliminate duplicates Z: 18 19.383 2.009 0.508 0.485 1.000 0.824 CA 1.576 18 residues pruned to eliminate duplicates Z: 22 15.133 1.986 0.574 0.400 0.810 0.619 CB 1.450 22 residues pruned to eliminate duplicates Z: 44 30.065 2.031 0.529 0.534 0.930 0.674 CB 1.535 44 residues pruned to eliminate duplicates Z: 39 36.954 2.022 0.746 0.600 0.974 0.763 CA 1.586 39 residues pruned to eliminate duplicates Z: 18 19.097 2.045 0.526 0.467 1.000 0.706 CA 1.535 18 residues pruned to eliminate duplicates Z: 20 17.881 1.955 0.575 0.459 0.947 0.579 CA 1.466 20 residues pruned to eliminate duplicates Z: 22 16.191 1.977 0.479 0.445 0.857 0.571 CA 1.491 22 residues pruned to eliminate duplicates Z: 35 31.940 2.079 0.565 0.594 0.971 0.794 CA 1.586 35 residues pruned to eliminate duplicates Z: 34 28.605 2.046 0.584 0.523 0.939 0.758 CB 1.599 34 residues pruned to eliminate duplicates Z: 34 29.588 2.056 0.624 0.537 0.939 0.758 CA 1.583 34 residues pruned to eliminate duplicates Z: 21 19.080 2.011 0.520 0.366 0.950 0.700 CA 1.695 21 residues pruned to eliminate duplicates Z: 33 26.336 2.042 0.543 0.490 0.969 0.688 CB 1.541 33 residues pruned to eliminate duplicates Z: 36 26.903 2.051 0.493 0.562 0.943 0.771 CA 1.483 36 residues pruned to eliminate duplicates Z: 18 24.739 2.027 0.591 0.751 1.000 0.824 CB 1.487 18 residues pruned to eliminate duplicates Z: 52 35.907 2.003 0.687 0.596 0.941 0.627 CB 1.442 62 residues pruned to eliminate duplicates Z: 41 28.808 1.947 0.752 0.590 0.925 0.625 CB 1.324 41 residues pruned to eliminate duplicates Z: 31 31.196 2.007 0.752 0.619 0.967 0.733 CB 1.497 31 residues pruned to eliminate duplicates Z: 32 30.382 1.998 0.767 0.562 1.000 0.677 CB 1.456 32 residues pruned to eliminate duplicates Z: 35 34.653 1.985 0.829 0.657 1.000 0.706 CA 1.415 35 residues pruned to eliminate duplicates Z: 54 34.799 1.973 0.801 0.536 0.925 0.547 CB 1.404 54 residues pruned to eliminate duplicates Z: 33 28.692 2.001 0.734 0.598 1.000 0.625 CB 1.331 33 residues pruned to eliminate duplicates Z: 55 31.077 1.947 0.808 0.503 0.907 0.426 CB 1.320 55 residues pruned to eliminate duplicates Z: 37 28.988 1.933 0.941 0.545 0.944 0.528 CB 1.305 37 residues pruned to eliminate duplicates Z: 22 31.783 1.969 1.104 0.788 1.000 0.810 CB 1.300 22 residues pruned to eliminate duplicates Z: 32 29.195 1.987 0.836 0.554 0.968 0.645 CB 1.409 32 residues pruned to eliminate duplicates Z: 31 31.261 1.986 0.976 0.606 0.900 0.600 CA 1.461 31 residues pruned to eliminate duplicates Z: 35 25.350 2.079 0.703 0.524 0.882 0.382 CB 1.359 35 residues pruned to eliminate duplicates Z: 50 28.577 1.997 0.814 0.518 0.878 0.592 CB 1.262 50 residues pruned to eliminate duplicates Z: 50 27.959 2.003 0.752 0.487 0.898 0.469 CB 1.284 50 residues pruned to eliminate duplicates Z: 48 33.588 2.042 0.822 0.510 0.915 0.532 CB 1.424 48 residues pruned to eliminate duplicates Z: 70 35.552 2.027 0.599 0.479 0.942 0.594 CB 1.430 70 residues pruned to eliminate duplicates Z: 51 28.702 1.993 0.746 0.485 0.880 0.540 CB 1.347 51 residues pruned to eliminate duplicates Z: 52 32.248 1.968 0.880 0.539 0.902 0.490 CB 1.302 52 residues pruned to eliminate duplicates Z: 36 27.192 2.084 0.755 0.532 0.886 0.600 CB 1.375 36 residues pruned to eliminate duplicates Z: 6 8.011 1.852 0.944 0.364 1.000 0.600 CA 1.152 6 residues pruned to eliminate duplicates Z: 17 21.400 2.136 0.853 0.523 0.938 0.500 CB 1.409 17 residues pruned to eliminate duplicates Z: 10 11.606 1.885 0.595 0.544 1.000 0.444 CB 1.233 10 residues pruned to eliminate duplicates Z: 18 18.586 2.087 0.719 0.474 0.941 0.471 CB 1.372 18 residues pruned to eliminate duplicates Z: 6 12.622 2.208 0.587 0.808 1.000 0.800 CB 1.231 6 residues pruned to eliminate duplicates Z: 24 11.932 1.891 0.422 0.440 0.826 0.348 CB 1.191 24 residues pruned to eliminate duplicates Z: 7 12.096 2.050 0.560 0.772 1.000 0.500 CB 1.214 7 residues pruned to eliminate duplicates Z: 54 33.166 1.949 0.861 0.546 0.887 0.585 CB 1.354 54 residues pruned to eliminate duplicates Z: 53 33.889 1.975 0.810 0.579 0.923 0.635 CB 1.321 53 residues pruned to eliminate duplicates Z: 53 35.056 1.979 0.818 0.577 0.942 0.558 CB 1.331 53 residues pruned to eliminate duplicates Z: 16 24.891 2.133 0.947 0.528 1.000 0.667 CB 1.505 16 residues pruned to eliminate duplicates Z: 6 3.897 1.660 0.080 0.463 0.800 0.200 CB 1.262 11 residues pruned to eliminate duplicates Z: 6 4.259 1.475 0.510 0.192 1.000 0.400 N 1.235 6 residues pruned to eliminate duplicates Z: 32 18.689 1.895 0.781 0.381 0.903 0.387 CB 1.250 32 residues pruned to eliminate duplicates Z: 21 21.003 1.949 0.371 0.892 1.000 0.900 CB 1.263 21 residues pruned to eliminate duplicates Z: 23 17.328 1.993 0.230 0.687 0.909 0.682 CB 1.397 23 residues pruned to eliminate duplicates Z: 43 21.965 2.002 0.436 0.563 0.881 0.643 CB 1.259 43 residues pruned to eliminate duplicates Z: 26 27.826 2.023 0.708 0.736 0.960 0.800 CB 1.358 27 residues pruned to eliminate duplicates Z: 18 22.666 2.040 0.433 0.935 1.000 0.941 CB 1.310 18 residues pruned to eliminate duplicates Z: 27 19.842 1.970 0.632 0.719 0.846 0.731 CB 1.173 27 residues pruned to eliminate duplicates Z: 31 20.860 1.972 0.569 0.622 0.900 0.733 CB 1.219 31 residues pruned to eliminate duplicates Z: 25 29.556 2.046 0.869 0.768 0.958 0.875 CB 1.299 25 residues pruned to eliminate duplicates Z: 35 26.011 1.935 0.746 0.654 0.912 0.676 CB 1.255 30 residues pruned to eliminate duplicates Z: 19 26.841 1.994 0.765 0.891 1.000 0.889 CB 1.293 19 residues pruned to eliminate duplicates Z: 27 22.872 1.990 0.766 0.628 0.885 0.538 CB 1.279 27 residues pruned to eliminate duplicates Z: 27 24.331 1.941 0.757 0.728 0.923 0.808 CB 1.235 27 residues pruned to eliminate duplicates Z: 19 29.893 2.046 1.074 0.833 0.889 0.667 CB 1.401 19 residues pruned to eliminate duplicates Z: 20 26.573 2.060 0.856 0.801 0.895 0.842 CB 1.370 20 residues pruned to eliminate duplicates Z: 27 24.610 1.977 0.693 0.641 0.923 0.654 CB 1.369 27 residues pruned to eliminate duplicates Z: 27 24.490 1.951 0.893 0.707 0.923 0.731 CB 1.167 27 residues pruned to eliminate duplicates Z: 23 26.912 2.070 0.956 0.720 0.909 0.773 CB 1.277 23 residues pruned to eliminate duplicates Z: 26 24.911 1.983 0.634 0.703 0.960 0.680 CB 1.332 26 residues pruned to eliminate duplicates Z: 19 14.931 1.961 0.546 0.425 0.889 0.389 CB 1.412 45 residues pruned to eliminate duplicates Z: 7 4.552 1.729 0.407 0.369 1.000 0.333 CB 0.879 7 residues pruned to eliminate duplicates Z: 17 16.093 2.103 0.642 0.361 1.000 0.375 CB 1.353 17 residues pruned to eliminate duplicates Z: 19 10.454 2.091 0.254 0.446 0.722 0.500 CB 1.375 19 residues pruned to eliminate duplicates Z: 18 14.670 2.140 0.482 0.406 0.941 0.412 CB 1.315 18 residues pruned to eliminate duplicates Z: 20 13.821 2.002 0.524 0.425 0.895 0.421 CB 1.255 20 residues pruned to eliminate duplicates Z: 10 20.427 2.249 0.603 0.573 1.000 0.444 CB 1.762 10 residues pruned to eliminate duplicates Z: 22 11.886 1.979 0.564 0.357 0.857 0.429 CB 1.140 22 residues pruned to eliminate duplicates Z: 16 11.430 2.094 0.364 0.354 0.867 0.533 CB 1.396 16 residues pruned to eliminate duplicates Z: 16 12.628 1.875 0.586 0.340 0.867 0.667 CB 1.505 16 residues pruned to eliminate duplicates Z: 24 19.441 2.096 0.455 0.466 1.000 0.609 CB 1.376 24 residues pruned to eliminate duplicates Z: 25 23.926 2.094 0.585 0.517 0.958 0.583 CB 1.510 36 residues pruned to eliminate duplicates Z: 6 3.470 1.639 0.585 0.203 0.800 0.200 CA 1.062 6 1.919 1.458 1.084 0.229 0.600 0.200 N 0.646 ? Z: 6 4.858 1.576 0.965 0.408 0.800 0.400 CB 0.966 6 residues pruned to eliminate duplicates Z: 47 40.333 2.138 0.646 0.578 0.957 0.652 CB 1.639 53 residues pruned to eliminate duplicates Z: 36 39.632 2.188 0.588 0.658 1.000 0.686 CA 1.665 36 residues pruned to eliminate duplicates Z: 53 35.588 2.082 0.544 0.537 0.904 0.712 CA 1.637 53 residues pruned to eliminate duplicates Z: 47 42.003 2.139 0.690 0.587 0.957 0.630 CB 1.648 54 residues pruned to eliminate duplicates Z: 19 31.761 2.138 0.670 0.910 0.944 0.889 CA 1.574 19 residues pruned to eliminate duplicates Z: 65 42.844 2.127 0.617 0.548 0.922 0.641 CB 1.611 64 residues pruned to eliminate duplicates Z: 18 40.434 2.246 1.039 0.901 1.000 0.765 CA 1.528 18 residues pruned to eliminate duplicates Z: 31 42.915 2.250 0.770 0.709 0.967 0.733 CA 1.684 31 residues pruned to eliminate duplicates Z: 38 41.565 2.147 0.688 0.632 0.973 0.622 CB 1.712 38 residues pruned to eliminate duplicates Z: 46 44.781 2.165 0.697 0.614 0.956 0.711 CB 1.707 48 residues pruned to eliminate duplicates Z: 19 40.716 2.173 1.202 0.822 0.944 0.833 CA 1.607 19 residues pruned to eliminate duplicates Z: 46 38.297 2.122 0.644 0.574 0.911 0.511 CB 1.672 46 residues pruned to eliminate duplicates Z: 43 40.460 2.124 0.762 0.609 0.929 0.738 CB 1.619 43 residues pruned to eliminate duplicates Z: 61 37.031 2.046 0.663 0.514 0.917 0.633 CB 1.511 61 residues pruned to eliminate duplicates Z: 33 39.471 2.172 0.755 0.659 0.969 0.750 CB 1.630 33 residues pruned to eliminate duplicates Z: 54 40.647 2.102 0.602 0.576 0.943 0.642 CA 1.633 54 residues pruned to eliminate duplicates Z: 53 37.821 2.064 0.612 0.579 0.904 0.577 CB 1.617 46 residues pruned to eliminate duplicates Z: 18 39.937 2.278 0.959 0.874 1.000 0.588 CA 1.580 18 residues pruned to eliminate duplicates Z: 68 34.468 1.986 0.641 0.489 0.866 0.687 CB 1.509 68 residues pruned to eliminate duplicates Z: 46 38.343 2.071 0.754 0.556 0.956 0.711 CA 1.560 46 residues pruned to eliminate duplicates Z: 11 9.219 1.881 0.267 0.449 1.000 0.600 CB 1.289 11 residues pruned to eliminate duplicates Z: 53 27.853 1.986 0.528 0.493 0.904 0.500 CB 1.418 53 residues pruned to eliminate duplicates Z: 65 43.308 2.115 0.656 0.553 0.906 0.656 CB 1.619 71 residues pruned to eliminate duplicates 6 1.904 1.584 0.270 0.333 0.600 0.400 N 0.847 ? Z: 6 9.434 1.886 0.646 0.453 1.000 0.600 CA 1.425 6 residues pruned to eliminate duplicates Z: 52 39.868 2.102 0.672 0.562 0.922 0.510 CB 1.623 46 residues pruned to eliminate duplicates Z: 6 5.391 1.433 0.473 0.449 1.000 0.800 CB 1.203 379 residues left after pruning, divided into chains as follows: A: 12 B: 22 C: 26 D: 31 E: 8 F: 30 G: 31 H: 12 I: 7 J: 121 K: 67 L: 12 CC for partial structure against native data = 30.72 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.610, Connect. = 0.705 for dens.mod. cycle 1 = 0.300, Contrast = 0.713, Connect. = 0.736 for dens.mod. cycle 2 = 0.300, Contrast = 0.835, Connect. = 0.765 for dens.mod. cycle 3 = 0.300, Contrast = 0.852, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.866, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.870, Connect. = 0.772 for dens.mod. cycle 6 = 0.300, Contrast = 0.874, Connect. = 0.773 for dens.mod. cycle 7 = 0.300, Contrast = 0.873, Connect. = 0.774 for dens.mod. cycle 8 = 0.300, Contrast = 0.873, Connect. = 0.775 for dens.mod. cycle 9 = 0.300, Contrast = 0.871, Connect. = 0.776 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2685 peaks > 0.5 sigma used to seed fragment search Space for about 948 unique residues taking solvent into account 569 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 26.131 2.151 0.856 0.859 0.938 0.750 CA 1.285 B: 19 33.367 2.102 0.959 0.866 1.000 0.722 CA 1.398 C: 19 38.152 2.121 1.090 0.901 0.944 0.667 CB 1.533 19 residues pruned to eliminate duplicates D: 19 23.751 2.036 0.522 0.935 1.000 0.944 CB 1.259 E: 18 30.360 2.064 0.943 0.919 1.000 0.765 CB 1.294 F: 8 11.302 1.996 0.564 0.568 0.857 0.714 O 1.495 G: 46 40.813 2.155 0.640 0.609 0.933 0.622 CB 1.664 19 residues pruned to eliminate duplicates H: 17 30.773 2.071 0.778 0.926 1.000 0.688 CA 1.465 18 residues pruned to eliminate duplicates I: 17 30.932 2.203 0.941 0.885 1.000 0.812 CA 1.305 17 residues pruned to eliminate duplicates J: 14 24.973 2.011 1.023 0.888 1.000 0.923 CA 1.227 K: 17 21.657 1.856 0.799 0.897 1.000 0.688 CA 1.161 17 residues pruned to eliminate duplicates L: 16 21.176 2.043 0.603 0.897 0.867 0.667 CA 1.379 M: 18 32.693 2.079 0.806 0.913 1.000 0.824 CB 1.494 17 residues pruned to eliminate duplicates N: 16 34.332 2.047 1.095 0.901 0.933 0.800 CA 1.580 O: 16 21.234 1.960 0.645 0.908 0.933 0.867 CA 1.295 16 residues pruned to eliminate duplicates P: 16 30.543 2.067 0.837 0.934 1.000 0.933 CA 1.448 16 residues pruned to eliminate duplicates Q: 16 23.474 1.945 0.874 0.910 1.000 0.800 CA 1.179 16 residues pruned to eliminate duplicates R: 18 37.037 2.213 0.912 0.908 1.000 0.941 CA 1.508 18 residues pruned to eliminate duplicates S: 15 16.837 1.777 0.443 0.880 1.000 0.929 CA 1.272 T: 19 40.255 2.151 1.128 0.863 1.000 0.611 CA 1.522 27 residues pruned to eliminate duplicates U: 19 26.437 2.010 0.677 0.934 0.944 0.833 CA 1.365 19 residues pruned to eliminate duplicates V: 17 26.123 1.983 0.561 0.897 1.000 0.875 CB 1.509 16 residues pruned to eliminate duplicates W: 57 36.811 2.042 0.608 0.530 0.911 0.643 CB 1.597 47 residues pruned to eliminate duplicates X: 24 17.385 1.999 0.580 0.443 0.913 0.522 CB 1.334 Y: 12 26.978 2.149 1.009 0.908 1.000 0.818 CA 1.338 11 residues pruned to eliminate duplicates Z: 16 26.548 2.105 0.755 0.853 1.000 0.667 CA 1.372 16 residues pruned to eliminate duplicates Z: 12 12.209 1.951 0.317 0.597 0.909 0.727 CA 1.438 Z: 16 35.054 2.094 0.977 0.918 1.000 0.667 CB 1.542 17 residues pruned to eliminate duplicates Z: 9 9.680 1.756 0.637 0.803 0.875 0.625 CA 1.044 9 residues pruned to eliminate duplicates Z: 18 36.511 2.160 0.869 0.912 1.000 0.706 CA 1.554 18 residues pruned to eliminate duplicates Z: 58 33.956 2.040 0.574 0.520 0.947 0.561 CB 1.449 58 residues pruned to eliminate duplicates Z: 17 36.654 1.969 1.116 0.926 1.000 0.438 CB 1.543 17 residues pruned to eliminate duplicates Z: 13 14.816 1.812 0.153 0.904 1.000 0.917 CB 1.458 13 residues pruned to eliminate duplicates Z: 16 30.329 2.090 0.798 0.938 0.933 0.800 CA 1.553 16 residues pruned to eliminate duplicates Z: 27 14.819 1.922 0.557 0.446 0.846 0.538 CB 1.214 24 residues pruned to eliminate duplicates Z: 18 35.756 2.282 0.901 0.860 1.000 0.824 CA 1.470 18 residues pruned to eliminate duplicates Z: 19 29.792 2.047 0.736 0.870 1.000 0.889 CA 1.443 18 residues pruned to eliminate duplicates Z: 8 15.492 1.961 0.729 0.670 1.000 0.714 N 1.476 8 residues pruned to eliminate duplicates Z: 19 37.643 2.170 1.115 0.842 1.000 0.722 CB 1.440 19 residues pruned to eliminate duplicates Z: 14 24.020 2.093 0.850 0.885 0.846 0.538 CA 1.468 14 residues pruned to eliminate duplicates Z: 19 31.999 2.056 0.903 0.926 1.000 0.944 CB 1.353 19 residues pruned to eliminate duplicates Z: 12 17.764 2.117 0.387 0.886 1.000 0.909 CA 1.316 12 residues pruned to eliminate duplicates Z: 14 5.316 1.770 0.469 0.485 0.769 0.462 CB 0.748 Z: 18 18.930 2.028 0.145 0.898 1.000 0.941 CB 1.414 18 residues pruned to eliminate duplicates Z: 17 28.680 2.151 0.654 0.921 1.000 0.875 CB 1.418 18 residues pruned to eliminate duplicates Z: 36 30.249 2.027 0.766 0.621 0.914 0.486 CB 1.393 16 residues pruned to eliminate duplicates Z: 19 27.712 2.122 0.540 0.879 1.000 1.000 CA 1.450 19 residues pruned to eliminate duplicates Z: 20 17.734 1.990 0.352 0.886 0.947 0.895 CA 1.152 20 residues pruned to eliminate duplicates Z: 55 30.355 2.071 0.529 0.504 0.870 0.630 CB 1.492 55 residues pruned to eliminate duplicates Z: 19 41.936 2.087 1.130 0.927 1.000 0.833 CB 1.559 19 residues pruned to eliminate duplicates Z: 31 22.636 2.053 0.525 0.433 0.900 0.667 CB 1.572 40 residues pruned to eliminate duplicates Z: 41 30.039 2.114 0.427 0.569 0.925 0.725 CB 1.592 41 residues pruned to eliminate duplicates Z: 29 10.781 1.682 0.484 0.303 0.821 0.464 CB 1.238 Z: 16 24.279 1.948 0.750 0.869 1.000 0.867 CB 1.343 16 residues pruned to eliminate duplicates Z: 16 21.704 2.231 0.563 0.839 0.933 0.533 CA 1.287 17 residues pruned to eliminate duplicates Z: 8 8.602 1.706 0.347 0.856 1.000 1.000 CB 1.044 Z: 16 20.045 2.012 0.353 0.943 1.000 0.933 CA 1.317 16 residues pruned to eliminate duplicates Z: 17 27.305 2.142 0.918 0.866 0.938 0.812 CA 1.298 16 residues pruned to eliminate duplicates Z: 13 16.366 1.898 0.567 0.845 0.917 0.833 CA 1.288 13 residues pruned to eliminate duplicates Z: 40 19.791 1.913 0.534 0.455 0.821 0.462 CB 1.378 40 residues pruned to eliminate duplicates Z: 16 20.605 1.915 0.402 0.908 1.000 0.933 CA 1.408 16 residues pruned to eliminate duplicates Z: 16 26.813 2.009 0.745 0.897 0.933 0.933 CB 1.515 16 residues pruned to eliminate duplicates Z: 44 31.412 2.074 0.593 0.523 0.930 0.581 CB 1.524 44 residues pruned to eliminate duplicates Z: 18 26.346 2.055 0.563 0.917 1.000 0.882 CB 1.404 18 residues pruned to eliminate duplicates Z: 12 6.100 1.814 0.282 0.433 0.909 0.636 CB 0.933 Z: 36 16.137 1.848 0.509 0.442 0.829 0.514 CB 1.254 12 residues pruned to eliminate duplicates Z: 12 18.033 2.008 0.748 0.820 0.818 0.636 CA 1.434 12 residues pruned to eliminate duplicates Z: 18 30.869 2.101 0.677 0.927 1.000 0.824 CB 1.490 19 residues pruned to eliminate duplicates Z: 9 7.716 1.694 0.348 0.526 0.875 0.625 CA 1.330 Z: 8 4.742 1.554 0.513 0.541 0.857 0.714 CB 0.854 Z: 37 32.859 2.111 0.834 0.575 0.889 0.639 CB 1.480 49 residues pruned to eliminate duplicates Z: 52 39.019 2.113 0.780 0.569 0.922 0.627 CB 1.474 52 residues pruned to eliminate duplicates Z: 18 26.279 2.083 0.640 0.908 1.000 1.000 CB 1.325 18 residues pruned to eliminate duplicates Z: 13 25.432 2.058 0.922 0.925 0.917 0.583 CA 1.421 13 residues pruned to eliminate duplicates Z: 17 15.003 2.003 0.516 0.576 0.875 0.688 CB 1.312 10 residues pruned to eliminate duplicates Z: 44 34.872 2.153 0.509 0.559 0.977 0.744 CB 1.582 44 residues pruned to eliminate duplicates Z: 15 32.747 2.251 0.905 0.876 1.000 0.643 CB 1.484 16 residues pruned to eliminate duplicates Z: 18 22.743 2.026 0.500 0.883 0.941 0.706 CB 1.395 18 residues pruned to eliminate duplicates Z: 21 30.514 1.908 0.958 0.866 0.950 0.650 CB 1.407 21 residues pruned to eliminate duplicates Z: 30 25.746 1.932 0.843 0.615 0.897 0.724 CA 1.344 17 residues pruned to eliminate duplicates Z: 20 32.250 1.978 0.998 0.910 0.947 0.789 CB 1.402 19 residues pruned to eliminate duplicates Z: 9 5.906 1.383 0.453 0.837 0.875 0.500 N 0.888 9 residues pruned to eliminate duplicates Z: 13 13.323 1.739 0.460 0.846 0.917 0.833 CB 1.228 13 residues pruned to eliminate duplicates Z: 16 28.259 2.042 0.788 0.926 1.000 0.667 CA 1.401 16 residues pruned to eliminate duplicates Z: 18 28.180 2.226 0.559 0.922 0.941 0.941 CA 1.472 18 residues pruned to eliminate duplicates Z: 15 6.995 1.695 0.560 0.369 0.786 0.571 CB 1.036 Z: 17 28.933 1.981 0.884 0.926 1.000 0.875 CA 1.360 17 residues pruned to eliminate duplicates Z: 20 12.110 1.802 0.540 0.377 0.947 0.579 CB 1.205 26 residues pruned to eliminate duplicates Z: 65 41.489 2.024 0.676 0.572 0.969 0.594 CB 1.472 59 residues pruned to eliminate duplicates Z: 16 16.025 2.028 0.610 0.471 0.867 0.733 CB 1.507 11 residues pruned to eliminate duplicates Z: 6 3.431 1.619 -0.224 0.554 1.000 0.800 CA 1.159 Z: 9 10.798 1.900 0.741 0.614 1.000 0.500 CB 1.036 9 residues pruned to eliminate duplicates Z: 19 26.554 2.025 0.654 0.886 1.000 0.778 CB 1.348 19 residues pruned to eliminate duplicates Z: 16 11.119 1.921 0.555 0.409 0.800 0.333 CB 1.322 16 residues pruned to eliminate duplicates Z: 26 20.436 1.985 0.569 0.585 0.880 0.560 CB 1.374 17 residues pruned to eliminate duplicates Z: 18 26.662 2.077 0.694 0.938 1.000 0.941 CB 1.278 18 residues pruned to eliminate duplicates Z: 14 16.640 1.728 0.664 0.836 1.000 0.769 CB 1.201 14 residues pruned to eliminate duplicates Z: 9 8.994 1.804 0.372 0.694 0.875 0.625 CB 1.229 9 residues pruned to eliminate duplicates Z: 17 18.706 1.847 0.658 0.817 0.875 0.688 CA 1.325 17 residues pruned to eliminate duplicates Z: 8 10.083 2.034 0.582 0.525 0.714 0.571 CA 1.617 8 residues pruned to eliminate duplicates Z: 18 27.284 2.046 0.673 0.915 1.000 0.824 CB 1.366 18 residues pruned to eliminate duplicates Z: 6 11.154 1.799 1.240 0.844 1.000 1.000 CB 0.921 Z: 7 2.542 1.851 0.182 0.311 0.667 0.500 CB 0.877 Z: 18 29.628 2.091 0.821 0.920 1.000 1.000 CB 1.329 18 residues pruned to eliminate duplicates Z: 20 32.064 1.980 0.922 0.868 1.000 0.579 CA 1.414 20 residues pruned to eliminate duplicates Z: 6 4.182 1.729 0.022 0.616 0.800 0.600 N 1.185 6 residues pruned to eliminate duplicates Z: 18 35.021 2.058 0.929 0.946 1.000 0.941 CB 1.480 18 residues pruned to eliminate duplicates Z: 8 6.442 1.785 0.681 0.498 0.714 0.429 CB 1.138 8 residues pruned to eliminate duplicates Z: 7 9.178 1.944 0.635 0.556 1.000 0.833 CA 1.116 Z: 16 30.773 2.059 0.706 0.925 1.000 0.867 CA 1.587 16 residues pruned to eliminate duplicates Z: 18 24.740 2.071 0.411 0.924 1.000 0.882 CB 1.442 18 residues pruned to eliminate duplicates Z: 49 38.011 2.001 0.968 0.582 0.917 0.625 CB 1.405 35 residues pruned to eliminate duplicates Z: 8 10.431 2.068 0.250 0.685 0.857 0.571 CB 1.500 8 residues pruned to eliminate duplicates Z: 6 7.850 1.748 0.727 0.823 1.000 0.800 CB 0.879 6 residues pruned to eliminate duplicates Z: 14 30.302 2.298 0.784 0.873 1.000 0.846 CA 1.493 14 residues pruned to eliminate duplicates Z: 22 9.274 1.787 0.331 0.323 0.810 0.476 CB 1.278 22 residues pruned to eliminate duplicates Z: 18 29.352 2.043 0.910 0.855 1.000 0.471 CA 1.346 18 residues pruned to eliminate duplicates Z: 19 11.982 1.945 0.435 0.315 0.889 0.444 CB 1.398 19 residues pruned to eliminate duplicates Z: 17 24.610 2.174 0.719 0.881 1.000 0.688 CA 1.192 17 residues pruned to eliminate duplicates Z: 9 14.893 1.888 0.818 0.842 1.000 0.750 CA 1.143 9 residues pruned to eliminate duplicates Z: 11 7.418 1.766 0.186 0.678 0.800 0.600 CB 1.189 11 residues pruned to eliminate duplicates Z: 19 13.742 1.905 0.567 0.404 0.778 0.500 CB 1.543 19 residues pruned to eliminate duplicates Z: 24 19.671 2.161 0.578 0.533 0.870 0.565 CB 1.339 20 residues pruned to eliminate duplicates Z: 7 6.376 1.815 0.574 0.435 0.833 0.500 CA 1.170 Z: 6 10.990 1.859 0.233 0.856 1.000 0.800 CB 1.581 6 residues pruned to eliminate duplicates Z: 18 30.401 2.077 0.740 0.945 1.000 0.882 CB 1.411 18 residues pruned to eliminate duplicates 6 1.622 1.566 0.746 0.708 0.800 0.600 CB 0.274 ? Z: 12 5.371 1.642 0.370 0.440 0.727 0.636 CB 1.053 9 residues pruned to eliminate duplicates Z: 18 24.042 2.023 0.593 0.919 0.941 0.882 CB 1.355 18 residues pruned to eliminate duplicates Z: 10 9.944 1.868 0.530 0.571 0.778 0.667 CB 1.392 8 residues pruned to eliminate duplicates Z: 21 9.750 1.909 0.370 0.380 0.800 0.450 CB 1.184 21 residues pruned to eliminate duplicates Z: 23 22.128 1.995 0.638 0.673 0.909 0.636 CB 1.354 24 residues pruned to eliminate duplicates Z: 6 2.686 1.663 0.284 0.454 0.800 0.600 CB 0.737 Z: 8 4.126 1.551 0.636 0.464 0.571 0.286 CB 1.116 Z: 16 14.618 2.093 0.661 0.455 0.867 0.400 CB 1.312 16 residues pruned to eliminate duplicates Z: 21 15.468 1.915 0.308 0.483 1.000 0.750 CB 1.404 21 residues pruned to eliminate duplicates Z: 16 30.987 2.046 0.825 0.935 1.000 0.933 CA 1.493 16 residues pruned to eliminate duplicates Z: 30 27.287 1.952 0.809 0.590 0.862 0.483 CA 1.527 30 residues pruned to eliminate duplicates Z: 6 10.445 2.012 0.688 0.638 1.000 0.400 CB 1.209 Z: 9 9.865 1.802 0.695 0.648 0.875 0.750 CA 1.138 9 residues pruned to eliminate duplicates Z: 18 24.214 2.062 0.682 0.924 1.000 0.824 CB 1.189 18 residues pruned to eliminate duplicates Z: 10 14.002 1.818 0.674 0.607 1.000 0.667 CB 1.386 10 residues pruned to eliminate duplicates Z: 12 9.691 1.840 0.544 0.469 0.909 0.545 CB 1.167 7 residues pruned to eliminate duplicates Z: 19 27.380 1.998 0.854 0.897 0.944 0.889 CB 1.320 19 residues pruned to eliminate duplicates Z: 18 6.570 1.717 0.183 0.392 0.824 0.412 CB 1.068 6 residues pruned to eliminate duplicates Z: 18 29.482 2.083 0.760 0.897 1.000 1.000 CB 1.396 18 residues pruned to eliminate duplicates Z: 49 33.946 2.101 0.470 0.561 0.958 0.667 CB 1.561 49 residues pruned to eliminate duplicates 7 1.411 1.265 0.458 0.248 0.500 0.333 N 0.835 ? 6 1.743 1.599 -0.304 0.490 1.000 0.400 CB 0.707 ? Z: 11 16.813 1.995 0.627 0.608 1.000 0.700 CA 1.479 13 residues pruned to eliminate duplicates Z: 9 7.122 1.751 0.662 0.526 0.750 0.750 N 1.124 9 residues pruned to eliminate duplicates Z: 19 28.682 2.035 0.826 0.915 0.944 0.944 CB 1.362 19 residues pruned to eliminate duplicates Z: 10 12.761 1.801 0.378 0.596 1.000 0.556 O 1.564 10 residues pruned to eliminate duplicates Z: 14 17.267 1.718 0.871 0.730 0.846 0.692 CB 1.432 11 residues pruned to eliminate duplicates Z: 7 4.944 1.524 0.696 0.437 0.833 0.667 CA 1.000 Z: 14 8.197 1.766 0.380 0.348 0.923 0.462 CB 1.192 15 residues pruned to eliminate duplicates Z: 17 23.029 2.104 0.320 0.937 1.000 0.938 CB 1.442 17 residues pruned to eliminate duplicates Z: 15 13.788 2.148 0.292 0.642 0.929 0.643 CB 1.252 15 residues pruned to eliminate duplicates Z: 7 2.072 1.561 0.548 0.382 0.667 0.500 CB 0.595 7 residues pruned to eliminate duplicates Z: 7 7.496 1.588 0.868 0.636 0.833 0.500 CB 1.090 Z: 7 3.071 1.495 0.525 0.386 0.667 0.500 N 0.931 Z: 16 26.630 2.076 0.790 0.886 0.867 0.733 CB 1.541 16 residues pruned to eliminate duplicates Z: 48 42.126 2.151 0.716 0.599 0.936 0.681 CB 1.619 48 residues pruned to eliminate duplicates Z: 14 25.164 2.143 0.610 0.906 1.000 0.846 CB 1.438 14 residues pruned to eliminate duplicates Z: 18 28.350 2.107 0.536 0.913 1.000 0.824 CB 1.503 18 residues pruned to eliminate duplicates Z: 12 29.859 2.196 0.902 0.930 1.000 0.909 CA 1.507 12 residues pruned to eliminate duplicates Z: 18 28.841 2.089 0.829 0.934 1.000 1.000 CB 1.277 18 residues pruned to eliminate duplicates Z: 17 23.221 2.141 0.654 0.879 0.938 0.688 CA 1.269 17 residues pruned to eliminate duplicates Z: 16 26.002 2.015 0.780 0.874 1.000 0.800 CB 1.363 16 residues pruned to eliminate duplicates Z: 15 14.202 1.740 0.457 0.872 1.000 0.929 CA 1.091 15 residues pruned to eliminate duplicates Z: 6 7.095 1.534 0.645 0.836 1.000 0.800 CB 0.941 6 residues pruned to eliminate duplicates Z: 58 29.862 1.956 0.550 0.550 0.860 0.596 CB 1.446 58 residues pruned to eliminate duplicates Z: 14 15.515 2.041 0.587 0.494 1.000 0.385 CB 1.337 14 residues pruned to eliminate duplicates Z: 14 24.971 2.214 0.804 0.843 1.000 0.846 CA 1.291 14 residues pruned to eliminate duplicates Z: 7 2.381 1.483 0.218 0.243 0.833 0.667 CB 0.869 Z: 16 8.082 1.486 0.788 0.370 0.800 0.467 CB 1.128 16 residues pruned to eliminate duplicates Z: 7 8.257 1.654 0.235 0.683 1.000 0.833 CA 1.394 Z: 44 23.517 1.952 0.541 0.518 0.837 0.605 CB 1.399 44 residues pruned to eliminate duplicates Z: 22 17.551 2.164 0.429 0.555 0.857 0.619 CB 1.369 23 residues pruned to eliminate duplicates Z: 49 28.916 2.009 0.605 0.490 0.917 0.583 CB 1.427 46 residues pruned to eliminate duplicates Z: 13 15.936 1.883 0.458 0.829 1.000 0.917 CA 1.260 13 residues pruned to eliminate duplicates Z: 10 2.595 1.462 0.459 0.328 0.778 0.556 CB 0.630 Z: 48 24.234 1.867 0.653 0.421 0.915 0.532 CB 1.359 41 residues pruned to eliminate duplicates Z: 6 5.314 1.685 0.041 0.869 1.000 1.000 CB 0.990 Z: 7 5.102 1.847 0.407 0.838 1.000 0.833 CB 0.599 Z: 10 7.083 1.913 0.139 0.381 0.889 0.667 CB 1.385 Z: 14 17.645 1.830 0.664 0.842 1.000 0.769 CB 1.197 14 residues pruned to eliminate duplicates Z: 9 9.480 1.798 0.305 0.704 1.000 0.500 CB 1.186 9 residues pruned to eliminate duplicates Z: 27 10.234 1.875 0.720 0.402 0.769 0.423 CB 0.897 22 residues pruned to eliminate duplicates Z: 23 24.279 2.088 0.640 0.486 0.955 0.682 CB 1.605 23 residues pruned to eliminate duplicates Z: 10 7.126 1.727 0.273 0.537 0.778 0.556 CB 1.339 17 residues pruned to eliminate duplicates Z: 6 2.234 1.380 0.009 0.347 0.800 0.400 CA 1.058 Z: 6 2.585 1.727 0.345 0.470 0.800 0.800 CB 0.641 Z: 13 10.603 1.853 0.360 0.496 0.917 0.583 CB 1.330 13 residues pruned to eliminate duplicates Z: 17 9.537 1.810 0.478 0.340 0.875 0.500 CB 1.212 24 residues pruned to eliminate duplicates Z: 22 13.377 1.680 0.931 0.435 0.810 0.619 CA 1.190 22 residues pruned to eliminate duplicates Z: 19 40.018 2.082 1.213 0.922 0.944 0.667 CA 1.525 19 residues pruned to eliminate duplicates Z: 12 3.960 1.843 0.181 0.377 0.636 0.636 CB 0.983 12 residues pruned to eliminate duplicates Z: 6 3.181 1.550 0.763 0.491 0.600 0.600 CB 0.875 6 residues pruned to eliminate duplicates Z: 29 12.709 1.901 0.763 0.480 0.821 0.571 CB 0.891 29 residues pruned to eliminate duplicates Z: 7 3.893 1.573 0.557 0.306 0.667 0.667 CB 1.208 Z: 13 20.738 1.924 0.786 0.876 1.000 0.917 CA 1.266 13 residues pruned to eliminate duplicates Z: 8 6.635 1.967 0.078 0.640 1.000 0.857 CB 1.037 8 residues pruned to eliminate duplicates Z: 20 8.966 1.642 0.687 0.406 0.737 0.474 CB 1.112 Z: 7 16.273 1.918 0.775 0.786 1.000 0.833 CB 1.517 7 residues pruned to eliminate duplicates Z: 11 4.228 1.600 0.105 0.413 0.700 0.500 CB 1.182 10 residues pruned to eliminate duplicates Z: 18 11.093 1.800 0.458 0.474 1.000 0.647 CB 1.052 18 residues pruned to eliminate duplicates Z: 16 28.602 2.045 0.860 0.873 1.000 0.800 CA 1.414 16 residues pruned to eliminate duplicates Z: 15 12.159 1.948 0.363 0.515 0.929 0.714 CB 1.298 21 residues pruned to eliminate duplicates Z: 17 8.388 1.884 0.382 0.409 0.812 0.438 CB 1.090 17 residues pruned to eliminate duplicates Z: 10 2.997 1.566 0.252 0.393 0.556 0.444 CB 1.027 6 0.546 1.058 0.094 0.308 0.600 0.400 C 0.436 ? Z: 7 2.427 1.405 0.707 0.164 0.667 0.333 N 0.933 Z: 32 21.451 1.923 0.764 0.579 0.839 0.548 CB 1.255 30 residues pruned to eliminate duplicates Z: 46 27.729 2.031 0.789 0.503 0.867 0.533 CB 1.309 46 residues pruned to eliminate duplicates Z: 7 3.434 1.602 0.212 0.761 0.833 0.667 CB 0.687 Z: 14 15.583 1.939 0.366 0.733 1.000 0.692 CA 1.324 11 residues pruned to eliminate duplicates Z: 8 4.500 1.524 0.377 0.452 0.857 0.429 N 0.993 6 1.592 1.497 0.637 0.557 0.600 0.600 CB 0.458 ? Z: 12 8.144 1.948 0.234 0.271 0.909 0.455 CB 1.458 12 residues pruned to eliminate duplicates Z: 9 7.593 1.783 0.394 0.605 0.875 0.750 CB 1.117 Z: 7 7.433 1.760 0.735 0.593 0.833 0.500 CB 1.091 Z: 6 3.922 1.648 0.872 0.856 1.000 1.000 CB 0.419 Z: 6 2.840 1.515 0.689 0.429 0.600 0.600 N 0.890 Z: 28 22.346 1.914 0.858 0.572 0.889 0.556 CB 1.268 28 residues pruned to eliminate duplicates Z: 24 14.069 1.797 0.582 0.410 1.000 0.739 CB 1.134 23 residues pruned to eliminate duplicates Z: 29 21.008 1.966 0.505 0.484 0.893 0.607 CB 1.528 35 residues pruned to eliminate duplicates 6 1.803 1.559 -0.046 0.312 0.800 0.400 CB 0.835 ? Z: 14 12.306 1.647 0.898 0.473 0.846 0.615 N 1.326 Z: 8 4.049 1.714 0.135 0.694 1.000 0.714 CB 0.659 Z: 10 3.316 1.483 0.887 0.150 0.556 0.444 N 1.094 Z: 6 2.341 1.228 0.632 0.546 0.600 0.400 CB 0.832 Z: 23 18.004 1.929 0.496 0.408 0.955 0.636 CA 1.535 23 residues pruned to eliminate duplicates Z: 10 4.787 1.799 0.163 0.528 0.778 0.444 CB 0.954 8 residues pruned to eliminate duplicates Z: 29 19.128 1.927 0.601 0.485 0.857 0.571 CB 1.388 29 residues pruned to eliminate duplicates Z: 7 3.245 1.765 -0.031 0.447 0.667 0.667 CB 1.227 7 residues pruned to eliminate duplicates Z: 8 4.504 1.744 0.218 0.446 0.714 0.571 CA 1.186 Z: 6 3.002 1.458 0.266 0.290 0.800 0.400 CB 1.151 6 1.577 1.883 -0.213 0.656 0.800 0.800 CB 0.515 ? Z: 14 5.861 1.727 0.539 0.354 0.692 0.462 CB 1.035 14 residues pruned to eliminate duplicates Z: 6 2.556 1.383 0.467 0.458 0.800 0.600 CA 0.735 6 residues pruned to eliminate duplicates Z: 17 28.475 2.171 0.532 0.926 1.000 0.938 CB 1.501 17 residues pruned to eliminate duplicates Z: 9 7.157 1.931 0.361 0.457 0.750 0.375 CB 1.341 9 residues pruned to eliminate duplicates Z: 14 20.498 1.865 0.712 0.823 0.923 0.769 CA 1.458 14 residues pruned to eliminate duplicates Z: 10 3.767 1.485 0.412 0.296 0.667 0.556 CB 1.129 Z: 6 4.486 1.548 0.955 0.462 0.800 0.600 CB 0.861 Z: 12 8.920 1.760 0.770 0.373 0.818 0.636 CB 1.208 12 residues pruned to eliminate duplicates Z: 24 8.007 1.734 0.640 0.369 0.739 0.348 CB 0.913 31 residues pruned to eliminate duplicates Z: 8 13.158 1.825 1.038 0.532 1.000 0.857 CA 1.296 8 residues pruned to eliminate duplicates Z: 6 3.078 1.329 0.469 0.616 1.000 0.600 CB 0.631 Z: 8 4.817 1.801 0.723 0.871 1.000 0.857 CB 0.428 Z: 6 11.684 1.613 0.920 0.823 1.000 1.000 CA 1.275 Z: 34 15.038 1.835 0.618 0.421 0.758 0.485 CB 1.262 34 residues pruned to eliminate duplicates Z: 36 28.902 2.079 0.584 0.492 0.943 0.657 CB 1.587 36 residues pruned to eliminate duplicates Z: 15 16.974 2.036 0.764 0.385 0.929 0.714 CA 1.538 15 residues pruned to eliminate duplicates 6 0.876 1.738 -0.149 0.664 0.800 0.800 CB 0.284 ? Z: 16 8.126 1.682 0.524 0.300 0.800 0.333 CA 1.278 16 residues pruned to eliminate duplicates Z: 7 3.079 1.526 0.220 0.242 0.833 0.833 CB 1.092 Z: 27 28.222 1.998 0.592 0.782 0.962 0.808 CB 1.412 27 residues pruned to eliminate duplicates Z: 6 2.270 1.166 0.272 0.299 1.000 1.000 CB 0.857 Z: 9 6.738 1.599 0.918 0.397 0.875 0.375 N 0.989 10 residues pruned to eliminate duplicates Z: 14 18.637 1.820 0.784 0.866 1.000 0.769 CA 1.166 14 residues pruned to eliminate duplicates Z: 8 5.366 1.628 0.520 0.427 0.857 0.429 CB 1.031 Z: 54 36.717 2.091 0.601 0.521 0.925 0.660 CB 1.597 54 residues pruned to eliminate duplicates Z: 17 21.196 2.043 0.986 0.897 0.875 0.812 CB 1.068 17 residues pruned to eliminate duplicates Z: 9 11.771 1.857 0.448 0.600 1.000 0.750 CA 1.407 8 residues pruned to eliminate duplicates Z: 55 32.678 1.996 0.715 0.493 0.907 0.444 CB 1.441 65 residues pruned to eliminate duplicates Z: 6 4.161 1.506 0.373 0.575 1.000 0.800 N 0.837 Z: 9 2.943 1.974 -0.054 0.062 0.875 0.500 CB 1.132 9 residues pruned to eliminate duplicates Z: 6 2.566 1.284 0.085 0.584 1.000 0.400 CB 0.760 Z: 8 5.183 1.797 0.296 0.741 0.857 0.714 CB 0.791 Z: 32 27.643 1.957 0.930 0.658 0.903 0.548 CB 1.257 34 residues pruned to eliminate duplicates Z: 14 23.282 2.060 0.694 0.748 1.000 0.769 CA 1.484 15 residues pruned to eliminate duplicates Z: 8 4.018 1.635 0.263 0.649 0.714 0.714 CB 0.896 8 residues pruned to eliminate duplicates Z: 6 3.496 1.521 0.801 0.493 0.600 0.400 N 0.957 Z: 11 17.216 1.880 0.689 0.711 1.000 0.800 CB 1.416 21 residues pruned to eliminate duplicates Z: 9 6.061 1.515 0.336 0.737 0.875 0.750 CB 0.979 Z: 21 30.173 1.853 0.964 0.883 0.950 0.800 CB 1.412 21 residues pruned to eliminate duplicates Z: 33 17.029 1.815 0.526 0.358 0.906 0.531 CB 1.397 33 residues pruned to eliminate duplicates Z: 16 9.327 1.683 0.680 0.418 0.933 0.733 CB 0.994 16 residues pruned to eliminate duplicates Z: 7 3.362 1.577 -0.054 0.509 1.000 0.500 CB 0.911 Z: 7 2.822 1.555 0.543 0.259 0.833 0.333 CB 0.759 Z: 12 4.183 1.596 0.321 0.285 0.727 0.455 CB 1.048 12 residues pruned to eliminate duplicates Z: 18 14.451 1.799 0.671 0.454 0.882 0.353 N 1.385 18 residues pruned to eliminate duplicates Z: 13 11.527 1.719 0.685 0.518 0.833 0.750 CB 1.355 13 residues pruned to eliminate duplicates Z: 12 6.009 1.749 0.238 0.284 1.000 0.545 CB 1.067 12 residues pruned to eliminate duplicates Z: 14 18.120 1.956 0.696 0.740 0.846 0.615 CB 1.443 14 residues pruned to eliminate duplicates Z: 54 38.005 2.115 0.649 0.545 0.925 0.717 CB 1.550 54 residues pruned to eliminate duplicates Z: 25 19.209 1.838 0.744 0.529 0.875 0.625 CA 1.358 25 residues pruned to eliminate duplicates Z: 6 2.258 1.361 0.442 0.409 1.000 0.400 CB 0.566 Z: 27 18.608 1.873 0.599 0.482 0.923 0.615 CB 1.344 27 residues pruned to eliminate duplicates Z: 20 4.776 1.654 0.238 0.240 0.632 0.263 CB 1.145 20 residues pruned to eliminate duplicates Z: 6 2.688 1.343 0.490 0.373 0.800 0.600 CA 0.860 Z: 12 8.897 1.748 0.843 0.616 0.636 0.545 CB 1.173 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 3.463 1.848 0.136 0.303 0.833 0.333 CB 1.007 7 residues pruned to eliminate duplicates Z: 13 3.864 1.772 0.125 0.211 0.750 0.333 CB 1.049 13 residues pruned to eliminate duplicates Z: 12 3.708 1.687 0.164 0.206 0.909 0.364 CB 0.886 12 residues pruned to eliminate duplicates Z: 7 3.756 1.815 0.253 0.195 0.833 0.333 CB 1.164 7 residues pruned to eliminate duplicates Z: 13 3.207 1.727 0.137 0.210 0.750 0.333 CB 0.886 13 residues pruned to eliminate duplicates Z: 14 6.512 1.747 0.337 0.399 0.846 0.462 CB 1.016 11 residues pruned to eliminate duplicates Z: 8 3.855 1.534 0.348 0.278 0.857 0.286 CB 1.056 8 residues pruned to eliminate duplicates Z: 23 16.623 1.944 0.506 0.440 0.864 0.591 CB 1.491 23 residues pruned to eliminate duplicates Z: 22 15.553 1.832 0.495 0.458 0.905 0.524 CB 1.431 22 residues pruned to eliminate duplicates Z: 22 16.382 2.007 0.346 0.486 0.905 0.429 CB 1.483 22 residues pruned to eliminate duplicates Z: 22 18.488 1.989 0.545 0.417 0.952 0.571 CB 1.503 24 residues pruned to eliminate duplicates Z: 8 13.572 1.872 0.713 0.638 1.000 0.571 CB 1.405 8 residues pruned to eliminate duplicates Z: 23 15.729 1.950 0.547 0.438 0.864 0.591 CB 1.372 23 residues pruned to eliminate duplicates Z: 23 15.772 1.948 0.609 0.338 0.909 0.364 CB 1.409 23 residues pruned to eliminate duplicates Z: 22 15.779 2.013 0.534 0.475 0.762 0.524 CB 1.501 22 residues pruned to eliminate duplicates Z: 19 12.460 1.971 0.434 0.345 0.889 0.556 CB 1.383 19 residues pruned to eliminate duplicates Z: 25 14.769 1.932 0.449 0.398 0.833 0.583 CB 1.438 25 residues pruned to eliminate duplicates Z: 22 15.882 2.009 0.471 0.443 0.857 0.476 CB 1.450 22 residues pruned to eliminate duplicates Z: 25 14.281 1.956 0.376 0.415 0.792 0.542 CB 1.495 25 residues pruned to eliminate duplicates Z: 32 16.318 1.883 0.548 0.478 0.871 0.452 CB 1.181 32 residues pruned to eliminate duplicates Z: 21 13.731 2.123 0.575 0.357 0.850 0.400 CA 1.260 21 residues pruned to eliminate duplicates Z: 25 16.808 2.124 0.377 0.513 0.875 0.583 CA 1.324 25 residues pruned to eliminate duplicates Z: 9 3.516 1.983 0.296 0.285 0.750 0.375 CB 0.821 9 residues pruned to eliminate duplicates Z: 26 11.131 2.065 0.511 0.352 0.680 0.400 CB 1.231 26 residues pruned to eliminate duplicates Z: 8 7.259 1.914 0.550 0.307 1.000 0.286 CA 1.145 8 residues pruned to eliminate duplicates Z: 23 9.674 2.020 0.302 0.375 0.818 0.455 CB 1.094 23 residues pruned to eliminate duplicates Z: 15 5.938 2.019 0.271 0.228 0.786 0.286 CB 1.081 15 residues pruned to eliminate duplicates Z: 20 26.545 2.249 0.698 0.675 0.947 0.684 CB 1.433 20 residues pruned to eliminate duplicates Z: 23 14.551 2.088 0.634 0.434 0.818 0.455 CB 1.190 23 residues pruned to eliminate duplicates Z: 28 17.437 2.018 0.694 0.441 0.852 0.630 CB 1.224 28 residues pruned to eliminate duplicates Z: 22 20.182 2.178 0.636 0.500 0.905 0.714 CB 1.365 22 residues pruned to eliminate duplicates Z: 26 16.781 2.055 0.652 0.499 0.720 0.680 CA 1.375 26 residues pruned to eliminate duplicates Z: 41 22.053 2.026 0.731 0.469 0.850 0.525 CB 1.208 41 residues pruned to eliminate duplicates Z: 25 21.248 2.151 0.699 0.489 0.875 0.583 CB 1.372 25 residues pruned to eliminate duplicates Z: 37 17.728 2.044 0.666 0.506 0.833 0.556 CB 1.035 37 residues pruned to eliminate duplicates Z: 28 21.909 2.184 0.607 0.540 0.926 0.593 CB 1.247 28 residues pruned to eliminate duplicates Z: 19 28.096 2.287 0.651 0.687 0.944 0.500 CB 1.564 19 residues pruned to eliminate duplicates Z: 17 19.506 2.155 0.890 0.606 0.875 0.625 CA 1.238 17 residues pruned to eliminate duplicates Z: 24 23.634 2.234 0.795 0.564 0.870 0.696 CB 1.328 24 residues pruned to eliminate duplicates Z: 26 27.576 2.260 0.788 0.592 0.920 0.520 CB 1.359 26 residues pruned to eliminate duplicates Z: 15 26.615 2.159 0.941 0.837 1.000 0.714 CA 1.270 15 residues pruned to eliminate duplicates Z: 28 22.793 2.207 0.702 0.550 0.852 0.593 CB 1.306 28 residues pruned to eliminate duplicates Z: 18 29.959 2.312 0.769 0.722 0.941 0.706 CB 1.544 18 residues pruned to eliminate duplicates Z: 26 20.279 2.222 0.662 0.540 0.800 0.560 CB 1.320 26 residues pruned to eliminate duplicates Z: 16 20.970 2.050 0.717 0.747 0.933 0.867 CA 1.322 16 residues pruned to eliminate duplicates Z: 16 20.787 2.062 0.705 0.734 0.867 0.800 CA 1.428 16 residues pruned to eliminate duplicates Z: 17 16.601 2.077 0.476 0.524 0.875 0.688 CA 1.510 17 residues pruned to eliminate duplicates Z: 20 19.445 1.959 0.628 0.625 0.842 0.684 CA 1.477 20 residues pruned to eliminate duplicates Z: 22 21.365 1.964 0.670 0.641 0.905 0.571 CA 1.377 21 residues pruned to eliminate duplicates Z: 15 23.181 1.957 0.907 0.792 1.000 0.429 CA 1.285 15 residues pruned to eliminate duplicates Z: 21 20.124 1.989 0.568 0.640 0.900 0.700 CA 1.407 22 residues pruned to eliminate duplicates Z: 15 24.359 2.037 1.015 0.916 0.929 0.714 CA 1.206 15 residues pruned to eliminate duplicates Z: 12 23.115 2.117 0.947 0.805 0.909 0.545 CB 1.425 12 residues pruned to eliminate duplicates Z: 15 29.044 2.068 0.987 0.840 1.000 0.500 CA 1.409 17 residues pruned to eliminate duplicates Z: 15 23.944 2.058 1.024 0.871 0.857 0.500 CA 1.307 15 residues pruned to eliminate duplicates Z: 16 21.597 1.973 1.040 0.751 0.800 0.533 CA 1.384 16 residues pruned to eliminate duplicates Z: 20 21.705 1.931 1.059 0.662 0.947 0.579 CA 1.138 26 residues pruned to eliminate duplicates Z: 13 23.308 2.099 1.088 0.899 0.917 0.750 CA 1.197 13 residues pruned to eliminate duplicates Z: 34 24.221 1.875 0.834 0.523 0.848 0.455 CA 1.413 24 residues pruned to eliminate duplicates Z: 8 4.382 1.506 1.465 0.556 1.000 0.571 CA 0.422 8 residues pruned to eliminate duplicates Z: 47 33.756 2.005 0.838 0.619 0.891 0.630 CA 1.354 47 residues pruned to eliminate duplicates Z: 8 4.302 1.672 0.181 0.236 0.857 0.571 CA 1.305 8 residues pruned to eliminate duplicates Z: 24 13.380 1.823 0.521 0.455 0.826 0.609 CB 1.276 24 residues pruned to eliminate duplicates Z: 9 11.612 1.810 0.486 0.493 1.000 0.750 CB 1.537 11 residues pruned to eliminate duplicates Z: 6 5.363 1.856 0.150 0.303 1.000 0.600 CA 1.400 6 residues pruned to eliminate duplicates Z: 11 6.964 1.934 0.367 0.108 1.000 0.600 CA 1.369 11 residues pruned to eliminate duplicates Z: 20 15.191 1.980 0.497 0.365 0.895 0.684 CB 1.518 20 residues pruned to eliminate duplicates Z: 34 23.711 2.000 0.480 0.475 0.939 0.667 CB 1.524 34 residues pruned to eliminate duplicates Z: 21 12.057 1.927 0.332 0.336 0.900 0.600 CB 1.396 21 residues pruned to eliminate duplicates Z: 10 5.263 2.025 0.208 0.145 0.889 0.667 CB 1.252 10 residues pruned to eliminate duplicates Z: 46 24.803 2.005 0.570 0.481 0.844 0.578 CB 1.417 46 residues pruned to eliminate duplicates Z: 55 35.498 2.058 0.512 0.596 0.926 0.648 CA 1.529 55 residues pruned to eliminate duplicates Z: 40 18.371 1.955 0.507 0.386 0.821 0.564 CB 1.374 53 residues pruned to eliminate duplicates Z: 15 27.684 2.109 0.645 0.799 1.000 0.714 CA 1.641 15 residues pruned to eliminate duplicates Z: 21 11.858 1.939 0.319 0.338 0.900 0.600 CB 1.374 21 residues pruned to eliminate duplicates Z: 12 16.485 1.844 0.766 0.598 0.909 0.636 CB 1.529 12 residues pruned to eliminate duplicates Z: 37 24.881 2.009 0.475 0.526 0.944 0.611 CB 1.444 37 residues pruned to eliminate duplicates Z: 37 25.640 1.990 0.565 0.528 0.917 0.639 CB 1.457 37 residues pruned to eliminate duplicates Z: 57 35.684 2.058 0.535 0.606 0.929 0.661 CB 1.469 57 residues pruned to eliminate duplicates Z: 56 30.313 2.023 0.626 0.518 0.873 0.600 CB 1.399 56 residues pruned to eliminate duplicates Z: 60 37.074 2.057 0.707 0.594 0.898 0.678 CB 1.398 60 residues pruned to eliminate duplicates Z: 52 26.538 2.006 0.602 0.472 0.882 0.627 CB 1.347 52 residues pruned to eliminate duplicates Z: 61 36.463 2.037 0.690 0.575 0.917 0.650 CB 1.388 61 residues pruned to eliminate duplicates Z: 39 22.975 1.915 0.568 0.465 0.921 0.632 CB 1.396 39 residues pruned to eliminate duplicates Z: 48 24.397 2.019 0.578 0.483 0.872 0.596 CB 1.303 48 residues pruned to eliminate duplicates Z: 55 40.623 2.071 0.751 0.640 0.907 0.611 CB 1.473 55 residues pruned to eliminate duplicates Z: 50 30.766 2.024 0.639 0.533 0.898 0.551 CB 1.429 50 residues pruned to eliminate duplicates Z: 29 31.270 2.104 0.759 0.633 0.964 0.714 CB 1.461 29 residues pruned to eliminate duplicates Z: 48 29.476 2.060 0.621 0.456 0.915 0.468 CB 1.472 48 residues pruned to eliminate duplicates Z: 53 35.129 2.058 0.756 0.485 0.942 0.481 CB 1.452 53 residues pruned to eliminate duplicates Z: 58 37.237 2.039 0.651 0.626 0.895 0.526 CB 1.455 58 residues pruned to eliminate duplicates Z: 57 33.740 2.020 0.713 0.529 0.911 0.571 CB 1.390 57 residues pruned to eliminate duplicates Z: 31 14.570 1.979 0.633 0.391 0.733 0.400 CB 1.260 31 residues pruned to eliminate duplicates Z: 60 39.984 2.092 0.716 0.584 0.898 0.559 CB 1.489 60 residues pruned to eliminate duplicates Z: 54 40.605 2.110 0.782 0.599 0.906 0.566 CB 1.491 54 residues pruned to eliminate duplicates Z: 59 41.324 2.050 0.738 0.598 0.931 0.586 CB 1.491 59 residues pruned to eliminate duplicates Z: 21 23.814 2.062 0.654 0.735 0.850 0.750 CB 1.487 21 residues pruned to eliminate duplicates Z: 60 27.838 1.951 0.650 0.511 0.814 0.542 CB 1.369 60 residues pruned to eliminate duplicates Z: 34 26.709 2.064 0.619 0.624 0.879 0.758 CB 1.409 34 residues pruned to eliminate duplicates Z: 57 40.260 2.080 0.704 0.609 0.946 0.589 CB 1.446 57 residues pruned to eliminate duplicates Z: 55 38.816 2.064 0.741 0.576 0.926 0.630 CB 1.475 55 residues pruned to eliminate duplicates Z: 58 39.104 2.046 0.747 0.589 0.912 0.561 CB 1.459 58 residues pruned to eliminate duplicates Z: 55 38.083 2.083 0.738 0.580 0.907 0.593 CB 1.461 55 residues pruned to eliminate duplicates Z: 34 29.443 2.030 0.771 0.646 0.879 0.576 CB 1.416 34 residues pruned to eliminate duplicates Z: 39 21.726 1.887 0.687 0.552 0.816 0.447 CB 1.291 39 residues pruned to eliminate duplicates Z: 51 33.730 1.999 0.867 0.612 0.820 0.500 CB 1.401 51 residues pruned to eliminate duplicates Z: 60 38.510 2.043 0.816 0.602 0.881 0.559 CB 1.391 60 residues pruned to eliminate duplicates Z: 57 37.541 2.022 0.795 0.619 0.893 0.554 CB 1.383 57 residues pruned to eliminate duplicates Z: 31 22.268 1.972 0.822 0.671 0.833 0.567 CB 1.160 31 residues pruned to eliminate duplicates Z: 27 22.770 1.887 0.973 0.657 0.846 0.615 CB 1.225 29 residues pruned to eliminate duplicates Z: 6 6.122 1.760 0.210 0.708 1.000 0.600 CB 1.064 5 residues pruned to eliminate duplicates Z: 6 2.743 1.415 0.045 0.538 1.000 0.400 CA 0.799 Z: 6 3.815 1.519 0.421 0.421 0.800 0.600 O 1.073 5 residues pruned to eliminate duplicates Z: 6 4.581 1.690 0.747 0.273 0.800 0.400 N 1.122 6 residues pruned to eliminate duplicates Z: 18 11.832 1.857 0.569 0.335 0.882 0.471 CB 1.337 13 residues pruned to eliminate duplicates Z: 16 16.513 1.884 0.584 0.744 0.933 0.667 CA 1.230 16 residues pruned to eliminate duplicates Z: 12 19.320 2.090 0.500 0.765 0.909 0.727 CA 1.616 12 residues pruned to eliminate duplicates Z: 18 12.272 1.988 0.568 0.427 0.824 0.647 CB 1.252 18 residues pruned to eliminate duplicates Z: 10 16.324 2.055 0.447 0.706 0.889 0.556 CB 1.707 10 residues pruned to eliminate duplicates Z: 30 13.714 1.857 0.508 0.429 0.793 0.517 CB 1.234 30 residues pruned to eliminate duplicates Z: 21 16.787 1.954 0.475 0.576 0.850 0.600 CB 1.424 21 residues pruned to eliminate duplicates Z: 12 22.750 2.061 0.598 0.849 1.000 0.818 CA 1.543 12 residues pruned to eliminate duplicates Z: 13 23.182 2.043 0.729 0.795 0.917 0.667 CA 1.596 13 residues pruned to eliminate duplicates Z: 42 24.066 1.984 0.405 0.533 0.878 0.610 CB 1.488 42 residues pruned to eliminate duplicates Z: 24 22.044 2.025 0.692 0.636 0.870 0.609 CB 1.359 24 residues pruned to eliminate duplicates Z: 17 18.276 1.935 0.838 0.597 0.875 0.375 CB 1.338 17 residues pruned to eliminate duplicates Z: 44 25.018 1.944 0.583 0.532 0.884 0.558 CB 1.359 44 residues pruned to eliminate duplicates Z: 24 19.678 1.937 0.684 0.579 0.826 0.652 CB 1.412 24 residues pruned to eliminate duplicates Z: 29 15.380 1.928 0.590 0.521 0.821 0.500 CB 1.131 29 residues pruned to eliminate duplicates Z: 32 16.645 1.949 0.491 0.508 0.839 0.581 CB 1.217 32 residues pruned to eliminate duplicates Z: 22 18.185 2.000 0.646 0.641 0.810 0.714 CB 1.305 22 residues pruned to eliminate duplicates Z: 23 19.945 2.020 0.647 0.662 0.864 0.773 CB 1.273 23 residues pruned to eliminate duplicates Z: 27 18.581 1.969 0.599 0.545 0.846 0.615 CB 1.309 27 residues pruned to eliminate duplicates Z: 55 30.655 1.911 0.600 0.512 0.926 0.537 CA 1.455 55 residues pruned to eliminate duplicates Z: 22 22.891 2.058 0.649 0.639 1.000 0.667 CB 1.293 22 residues pruned to eliminate duplicates Z: 33 18.084 1.949 0.495 0.533 0.875 0.656 CB 1.213 33 residues pruned to eliminate duplicates Z: 46 26.253 2.015 0.579 0.481 0.867 0.489 CB 1.447 46 residues pruned to eliminate duplicates Z: 47 25.169 1.981 0.598 0.457 0.848 0.543 CB 1.445 47 residues pruned to eliminate duplicates Z: 42 28.476 2.008 0.604 0.526 0.902 0.634 CB 1.492 42 residues pruned to eliminate duplicates Z: 18 20.347 2.040 0.635 0.472 0.941 0.588 CA 1.618 18 residues pruned to eliminate duplicates Z: 16 23.488 2.094 0.720 0.499 1.000 0.800 CA 1.686 16 residues pruned to eliminate duplicates Z: 17 18.980 2.038 0.739 0.451 0.938 0.688 CA 1.502 17 residues pruned to eliminate duplicates Z: 18 17.892 2.001 0.547 0.493 1.000 0.706 CA 1.411 18 residues pruned to eliminate duplicates Z: 22 18.852 1.841 0.737 0.466 0.905 0.667 CB 1.472 22 residues pruned to eliminate duplicates Z: 18 18.260 1.944 0.690 0.434 0.941 0.588 CB 1.534 18 residues pruned to eliminate duplicates Z: 23 19.710 1.932 0.593 0.486 1.000 0.636 CB 1.385 23 residues pruned to eliminate duplicates Z: 20 13.571 1.956 0.477 0.424 0.895 0.526 CB 1.303 20 residues pruned to eliminate duplicates Z: 55 31.023 2.029 0.585 0.543 0.889 0.574 CB 1.417 55 residues pruned to eliminate duplicates Z: 18 22.056 2.035 0.712 0.519 0.941 0.647 CB 1.601 18 residues pruned to eliminate duplicates Z: 20 24.566 2.025 0.779 0.517 1.000 0.684 CA 1.539 20 residues pruned to eliminate duplicates Z: 20 21.519 1.979 0.723 0.488 0.947 0.737 CA 1.546 20 residues pruned to eliminate duplicates Z: 19 20.341 1.976 0.703 0.490 0.889 0.667 CB 1.619 19 residues pruned to eliminate duplicates Z: 22 17.873 1.948 0.675 0.378 0.905 0.571 CA 1.505 22 residues pruned to eliminate duplicates Z: 40 30.913 1.967 0.643 0.587 0.923 0.590 CA 1.526 40 residues pruned to eliminate duplicates Z: 60 30.210 2.015 0.516 0.490 0.864 0.610 CA 1.505 60 residues pruned to eliminate duplicates Z: 41 24.205 2.017 0.567 0.553 0.875 0.725 CB 1.315 41 residues pruned to eliminate duplicates Z: 36 28.453 2.090 0.665 0.626 0.886 0.657 CB 1.387 36 residues pruned to eliminate duplicates Z: 38 31.774 2.071 0.653 0.606 0.946 0.676 CB 1.458 38 residues pruned to eliminate duplicates Z: 37 28.468 2.086 0.604 0.626 0.861 0.639 CB 1.463 37 residues pruned to eliminate duplicates Z: 33 29.400 2.125 0.661 0.609 0.938 0.656 CB 1.416 33 residues pruned to eliminate duplicates Z: 36 31.644 2.106 0.721 0.620 0.914 0.600 CB 1.442 36 residues pruned to eliminate duplicates Z: 75 36.154 1.993 0.631 0.561 0.919 0.662 CB 1.325 75 residues pruned to eliminate duplicates Z: 56 31.769 1.883 0.747 0.556 0.964 0.564 CB 1.280 56 residues pruned to eliminate duplicates Z: 37 32.700 2.071 0.833 0.619 0.917 0.611 CB 1.400 37 residues pruned to eliminate duplicates Z: 21 27.725 2.074 0.754 0.720 1.000 0.850 CB 1.397 21 residues pruned to eliminate duplicates Z: 21 33.666 2.107 1.042 0.774 0.950 0.700 CB 1.446 21 residues pruned to eliminate duplicates Z: 35 34.715 1.985 0.866 0.659 0.971 0.735 CA 1.429 35 residues pruned to eliminate duplicates Z: 21 29.485 2.063 0.699 0.758 1.000 0.650 CB 1.496 21 residues pruned to eliminate duplicates Z: 22 25.338 2.069 0.680 0.733 0.857 0.762 CB 1.506 22 residues pruned to eliminate duplicates Z: 22 29.305 2.073 0.777 0.734 0.952 0.857 CB 1.478 22 residues pruned to eliminate duplicates Z: 37 30.441 2.088 0.753 0.625 0.944 0.639 CB 1.304 37 residues pruned to eliminate duplicates Z: 39 33.088 1.900 0.950 0.585 0.947 0.658 CB 1.409 39 residues pruned to eliminate duplicates Z: 45 26.988 1.994 0.653 0.508 0.886 0.591 CB 1.380 45 residues pruned to eliminate duplicates Z: 37 30.903 2.083 0.872 0.607 0.889 0.583 CB 1.343 37 residues pruned to eliminate duplicates Z: 37 27.134 2.065 0.775 0.566 0.861 0.556 CB 1.344 37 residues pruned to eliminate duplicates Z: 36 27.142 2.060 0.816 0.590 0.886 0.543 CB 1.270 36 residues pruned to eliminate duplicates Z: 19 13.965 1.950 0.768 0.362 0.833 0.333 CB 1.329 19 residues pruned to eliminate duplicates Z: 38 27.909 2.054 0.839 0.581 0.865 0.568 CB 1.299 38 residues pruned to eliminate duplicates Z: 55 38.041 1.941 1.037 0.583 0.926 0.667 CB 1.305 55 residues pruned to eliminate duplicates Z: 16 14.363 2.104 0.539 0.420 0.933 0.467 CB 1.333 16 residues pruned to eliminate duplicates Z: 35 35.858 2.127 0.999 0.671 0.941 0.735 CB 1.312 35 residues pruned to eliminate duplicates Z: 15 13.636 2.068 0.538 0.435 0.929 0.643 CB 1.319 15 residues pruned to eliminate duplicates Z: 19 13.689 2.034 0.427 0.457 0.889 0.389 CB 1.307 19 residues pruned to eliminate duplicates Z: 27 13.906 1.969 0.625 0.345 0.808 0.385 CB 1.248 27 residues pruned to eliminate duplicates Z: 36 34.738 2.114 0.878 0.647 0.943 0.629 CB 1.368 36 residues pruned to eliminate duplicates Z: 37 32.467 2.081 0.870 0.603 0.917 0.583 CB 1.375 37 residues pruned to eliminate duplicates Z: 18 18.193 2.062 0.766 0.463 0.882 0.529 CB 1.426 18 residues pruned to eliminate duplicates Z: 17 18.694 2.013 0.788 0.483 1.000 0.500 CB 1.321 17 residues pruned to eliminate duplicates Z: 67 41.892 2.027 0.957 0.604 0.909 0.636 CB 1.296 67 residues pruned to eliminate duplicates Z: 29 16.398 1.944 0.709 0.312 0.821 0.536 CB 1.398 29 residues pruned to eliminate duplicates Z: 28 14.782 1.966 0.599 0.358 0.778 0.444 CB 1.357 28 residues pruned to eliminate duplicates Z: 11 7.484 1.785 0.545 0.202 0.800 0.300 CA 1.528 11 residues pruned to eliminate duplicates Z: 34 12.835 1.793 0.477 0.405 0.818 0.545 CB 1.139 34 residues pruned to eliminate duplicates Z: 41 23.137 2.032 0.504 0.556 0.925 0.625 CB 1.226 41 residues pruned to eliminate duplicates Z: 32 21.993 2.030 0.562 0.622 0.903 0.710 CB 1.229 32 residues pruned to eliminate duplicates Z: 32 25.026 2.036 0.639 0.653 0.903 0.742 CB 1.293 31 residues pruned to eliminate duplicates Z: 20 26.322 2.106 0.758 0.800 0.947 0.737 CB 1.325 20 residues pruned to eliminate duplicates Z: 28 25.192 2.002 0.728 0.633 0.889 0.778 CB 1.391 28 residues pruned to eliminate duplicates Z: 25 27.440 2.089 0.637 0.679 0.917 0.708 CB 1.515 25 residues pruned to eliminate duplicates Z: 20 20.872 2.050 0.669 0.742 0.895 0.842 CB 1.260 20 residues pruned to eliminate duplicates Z: 24 25.651 2.131 0.389 0.716 1.000 0.783 CB 1.486 24 residues pruned to eliminate duplicates Z: 32 25.434 2.035 0.683 0.651 0.935 0.710 CB 1.238 32 residues pruned to eliminate duplicates Z: 32 25.675 2.028 0.570 0.618 0.968 0.677 CB 1.339 32 residues pruned to eliminate duplicates Z: 26 28.571 2.067 0.770 0.684 0.920 0.640 CB 1.434 26 residues pruned to eliminate duplicates Z: 44 27.994 2.066 0.654 0.559 0.884 0.628 CB 1.335 44 residues pruned to eliminate duplicates Z: 79 44.198 2.031 0.835 0.603 0.923 0.577 CB 1.320 79 residues pruned to eliminate duplicates Z: 78 46.437 2.023 0.877 0.588 0.935 0.610 CB 1.370 78 residues pruned to eliminate duplicates Z: 26 27.494 2.100 0.763 0.664 0.920 0.760 CB 1.387 26 residues pruned to eliminate duplicates Z: 46 27.106 2.026 0.673 0.559 0.889 0.578 CB 1.266 46 residues pruned to eliminate duplicates Z: 26 27.975 2.079 0.743 0.650 0.960 0.760 CB 1.398 26 residues pruned to eliminate duplicates Z: 28 24.124 2.044 0.717 0.614 0.889 0.704 CB 1.337 28 residues pruned to eliminate duplicates Z: 17 27.796 2.190 0.752 0.876 0.938 0.938 CB 1.405 17 residues pruned to eliminate duplicates Z: 32 20.939 1.949 0.633 0.583 0.903 0.677 CB 1.208 32 residues pruned to eliminate duplicates Z: 50 28.244 2.003 0.707 0.553 0.918 0.592 CB 1.220 60 residues pruned to eliminate duplicates Z: 30 31.066 2.103 0.872 0.682 0.897 0.793 CB 1.382 31 residues pruned to eliminate duplicates Z: 6 4.797 1.751 0.613 0.343 0.800 0.800 CA 1.126 6 residues pruned to eliminate duplicates Z: 9 11.443 1.803 0.900 0.621 1.000 0.875 CB 1.053 9 residues pruned to eliminate duplicates Z: 9 10.473 1.840 0.966 0.565 0.875 0.750 CB 1.099 9 residues pruned to eliminate duplicates Z: 10 12.050 1.782 0.719 0.596 1.000 0.667 CB 1.196 10 residues pruned to eliminate duplicates Z: 8 12.960 1.855 1.071 0.557 0.857 0.571 CB 1.406 8 residues pruned to eliminate duplicates Z: 10 9.248 1.734 0.736 0.616 0.889 0.556 CA 1.033 8 residues pruned to eliminate duplicates Z: 8 8.383 1.649 1.063 0.515 0.857 0.714 CA 1.071 8 residues pruned to eliminate duplicates Z: 17 7.455 1.802 0.372 0.169 0.875 0.312 CB 1.288 17 residues pruned to eliminate duplicates Z: 7 7.739 1.863 0.657 0.485 0.833 0.667 CB 1.247 7 residues pruned to eliminate duplicates Z: 17 7.985 1.754 0.662 0.289 0.750 0.562 CB 1.156 17 residues pruned to eliminate duplicates Z: 13 7.945 1.573 0.805 0.351 0.833 0.417 CB 1.139 13 residues pruned to eliminate duplicates Z: 12 8.765 1.776 0.774 0.295 0.818 0.455 CA 1.290 12 residues pruned to eliminate duplicates Z: 12 8.157 1.824 0.799 0.419 0.727 0.545 CB 1.122 12 residues pruned to eliminate duplicates Z: 25 9.196 1.798 0.324 0.276 0.708 0.458 CB 1.434 25 residues pruned to eliminate duplicates Z: 20 7.158 1.803 0.696 0.249 0.632 0.421 CB 1.135 20 residues pruned to eliminate duplicates Z: 8 5.005 1.774 0.754 0.318 1.000 0.429 CB 0.743 8 residues pruned to eliminate duplicates Z: 12 11.742 2.069 0.390 0.431 0.909 0.364 CB 1.455 12 residues pruned to eliminate duplicates Z: 26 14.185 1.899 0.551 0.446 0.880 0.640 CB 1.157 26 residues pruned to eliminate duplicates Z: 27 15.437 1.899 0.596 0.451 0.923 0.538 CB 1.138 27 residues pruned to eliminate duplicates Z: 18 10.585 2.007 0.389 0.351 0.941 0.471 CB 1.150 18 residues pruned to eliminate duplicates Z: 12 15.826 2.049 0.729 0.447 1.000 0.273 CB 1.422 12 residues pruned to eliminate duplicates Z: 23 12.032 1.834 0.483 0.421 0.864 0.545 CB 1.187 23 residues pruned to eliminate duplicates Z: 14 12.257 2.033 0.514 0.381 0.846 0.538 CA 1.482 14 residues pruned to eliminate duplicates Z: 14 12.037 1.922 0.532 0.505 0.923 0.538 CB 1.222 14 residues pruned to eliminate duplicates Z: 23 12.972 1.924 0.729 0.312 0.864 0.545 CB 1.185 23 residues pruned to eliminate duplicates Z: 11 14.079 2.141 0.519 0.470 0.900 0.400 CA 1.568 11 residues pruned to eliminate duplicates Z: 40 20.667 1.993 0.394 0.442 0.897 0.462 CB 1.410 40 residues pruned to eliminate duplicates Z: 23 21.070 2.047 0.653 0.437 1.000 0.682 CB 1.416 23 residues pruned to eliminate duplicates Z: 15 12.557 1.860 0.884 0.453 0.786 0.429 CB 1.279 15 residues pruned to eliminate duplicates Z: 9 9.663 1.925 0.466 0.495 1.000 0.500 CA 1.216 9 residues pruned to eliminate duplicates Z: 12 10.235 1.799 0.627 0.499 0.909 0.545 CB 1.161 12 residues pruned to eliminate duplicates Z: 11 11.240 1.873 0.781 0.533 0.900 0.700 CB 1.146 11 residues pruned to eliminate duplicates Z: 9 6.130 1.922 0.515 0.335 1.000 0.750 CB 0.891 9 residues pruned to eliminate duplicates Z: 54 37.878 2.102 0.601 0.544 0.962 0.792 CB 1.540 54 residues pruned to eliminate duplicates Z: 44 31.981 2.054 0.651 0.484 0.907 0.605 CB 1.610 44 residues pruned to eliminate duplicates Z: 55 31.031 2.066 0.541 0.516 0.870 0.611 CB 1.500 65 residues pruned to eliminate duplicates Z: 54 24.548 1.858 0.503 0.465 0.906 0.566 CB 1.381 54 residues pruned to eliminate duplicates Z: 47 37.306 2.051 0.648 0.554 0.957 0.522 CA 1.615 50 residues pruned to eliminate duplicates Z: 8 3.676 1.236 0.515 0.430 0.857 0.857 O 0.931 8 residues pruned to eliminate duplicates Z: 51 30.161 2.023 0.485 0.528 0.880 0.540 CA 1.570 51 residues pruned to eliminate duplicates Z: 45 39.679 2.196 0.629 0.603 0.932 0.682 CB 1.627 45 residues pruned to eliminate duplicates Z: 57 34.714 2.043 0.664 0.530 0.929 0.643 CB 1.427 57 residues pruned to eliminate duplicates Z: 55 33.123 2.074 0.475 0.551 0.926 0.630 CB 1.514 55 residues pruned to eliminate duplicates Z: 41 36.946 2.145 0.629 0.599 0.950 0.850 CA 1.601 41 residues pruned to eliminate duplicates Z: 42 32.165 2.118 0.561 0.533 0.927 0.634 CB 1.587 42 residues pruned to eliminate duplicates Z: 28 24.403 2.051 0.713 0.445 0.889 0.667 CB 1.591 28 residues pruned to eliminate duplicates Z: 41 31.965 2.098 0.528 0.500 0.950 0.625 CA 1.659 41 residues pruned to eliminate duplicates Z: 31 33.086 2.202 0.512 0.580 0.967 0.700 CB 1.738 31 residues pruned to eliminate duplicates Z: 46 35.282 2.128 0.614 0.582 0.956 0.689 CB 1.482 46 residues pruned to eliminate duplicates Z: 53 32.768 2.068 0.492 0.526 0.923 0.673 CB 1.556 48 residues pruned to eliminate duplicates Z: 21 29.054 2.176 0.690 0.737 0.950 0.900 CA 1.503 21 residues pruned to eliminate duplicates Z: 43 38.386 2.123 0.674 0.596 0.929 0.643 CB 1.637 43 residues pruned to eliminate duplicates Z: 79 41.624 2.079 0.541 0.577 0.923 0.756 CB 1.480 116 residues pruned to eliminate duplicates Z: 19 34.112 2.072 0.854 0.864 1.000 0.722 CB 1.535 19 residues pruned to eliminate duplicates Z: 54 41.775 2.120 0.747 0.561 0.943 0.660 CB 1.548 54 residues pruned to eliminate duplicates Z: 53 39.408 2.123 0.682 0.543 0.923 0.654 CB 1.589 53 residues pruned to eliminate duplicates Z: 54 37.261 2.080 0.719 0.520 0.925 0.642 CB 1.518 54 residues pruned to eliminate duplicates Z: 54 35.648 2.099 0.680 0.501 0.925 0.623 CB 1.500 54 residues pruned to eliminate duplicates Z: 38 41.237 2.205 0.825 0.633 0.919 0.676 CB 1.618 38 residues pruned to eliminate duplicates Z: 48 41.334 2.169 0.631 0.598 0.957 0.681 CB 1.621 48 residues pruned to eliminate duplicates Z: 56 45.421 2.135 0.809 0.548 0.964 0.691 CB 1.571 56 residues pruned to eliminate duplicates Z: 49 36.012 2.088 0.666 0.541 0.938 0.625 CB 1.531 49 residues pruned to eliminate duplicates Z: 58 36.114 2.085 0.716 0.499 0.877 0.596 CB 1.524 58 residues pruned to eliminate duplicates Z: 38 40.806 2.215 0.777 0.602 0.973 0.676 CB 1.589 38 residues pruned to eliminate duplicates Z: 49 36.804 2.116 0.678 0.561 0.917 0.646 CB 1.538 49 residues pruned to eliminate duplicates Z: 47 40.362 2.154 0.676 0.579 0.957 0.630 CB 1.598 47 residues pruned to eliminate duplicates Z: 50 37.373 2.097 0.739 0.540 0.918 0.571 CB 1.533 50 residues pruned to eliminate duplicates Z: 56 36.829 2.089 0.601 0.518 0.945 0.618 CB 1.543 56 residues pruned to eliminate duplicates Z: 47 41.625 2.143 0.681 0.574 0.957 0.609 CB 1.659 47 residues pruned to eliminate duplicates Z: 53 45.499 2.151 0.714 0.579 0.981 0.750 CB 1.616 53 residues pruned to eliminate duplicates Z: 44 30.068 2.045 0.728 0.558 0.860 0.651 CB 1.425 44 residues pruned to eliminate duplicates Z: 50 35.467 2.095 0.673 0.558 0.878 0.694 CB 1.557 50 residues pruned to eliminate duplicates Z: 56 33.069 1.997 0.640 0.502 0.909 0.527 CB 1.494 56 residues pruned to eliminate duplicates Z: 18 11.007 1.896 0.303 0.384 0.824 0.588 CB 1.484 25 residues pruned to eliminate duplicates Z: 8 7.832 1.780 0.546 0.423 0.857 0.714 N 1.359 408 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 6 D: 10 E: 24 F: 24 G: 7 H: 6 I: 9 J: 137 K: 164 L: 7 CC for partial structure against native data = 31.62 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.588, Connect. = 0.707 for dens.mod. cycle 1 = 0.300, Contrast = 0.695, Connect. = 0.739 for dens.mod. cycle 2 = 0.300, Contrast = 0.826, Connect. = 0.766 for dens.mod. cycle 3 = 0.300, Contrast = 0.847, Connect. = 0.769 for dens.mod. cycle 4 = 0.300, Contrast = 0.863, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.867, Connect. = 0.772 for dens.mod. cycle 6 = 0.300, Contrast = 0.871, Connect. = 0.773 for dens.mod. cycle 7 = 0.300, Contrast = 0.871, Connect. = 0.774 for dens.mod. cycle 8 = 0.300, Contrast = 0.871, Connect. = 0.774 for dens.mod. cycle 9 = 0.300, Contrast = 0.870, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2663 peaks > 0.5 sigma used to seed fragment search Space for about 948 unique residues taking solvent into account 580 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 31.184 1.967 0.892 0.875 0.938 0.625 CA 1.625 B: 20 34.542 2.015 0.770 0.913 1.000 0.895 N 1.573 C: 17 24.770 2.178 0.775 0.811 0.875 0.688 CA 1.396 D: 20 35.038 2.013 0.964 0.939 1.000 0.842 CB 1.413 E: 19 33.806 2.076 0.830 0.903 1.000 0.778 CA 1.495 20 residues pruned to eliminate duplicates F: 14 24.255 2.190 0.530 0.908 0.923 0.846 CA 1.544 14 residues pruned to eliminate duplicates G: 76 36.165 2.046 0.427 0.546 0.880 0.533 CB 1.554 37 residues pruned to eliminate duplicates H: 23 16.256 1.945 0.589 0.368 0.955 0.682 CB 1.352 I: 11 13.094 1.711 0.466 0.834 0.900 0.900 CB 1.375 J: 18 27.622 1.985 0.870 0.842 0.941 0.471 CB 1.429 17 residues pruned to eliminate duplicates K: 18 41.209 2.237 1.209 0.881 0.941 0.824 CB 1.557 18 residues pruned to eliminate duplicates L: 16 27.732 2.088 0.539 0.921 1.000 0.733 CA 1.568 17 residues pruned to eliminate duplicates M: 17 27.952 1.965 0.832 0.877 1.000 0.812 CB 1.409 17 residues pruned to eliminate duplicates N: 18 30.103 2.073 0.685 0.918 1.000 0.941 CA 1.475 18 residues pruned to eliminate duplicates O: 17 33.540 2.243 0.805 0.921 0.938 0.938 CA 1.555 17 residues pruned to eliminate duplicates P: 20 29.306 1.973 0.684 0.935 1.000 1.000 CB 1.410 Q: 17 24.097 2.205 0.629 0.786 0.875 0.688 CA 1.490 19 residues pruned to eliminate duplicates R: 16 24.310 2.028 0.791 0.929 1.000 0.733 CA 1.210 S: 17 30.668 2.246 0.852 0.834 0.938 0.688 CB 1.474 16 residues pruned to eliminate duplicates T: 16 31.562 1.971 1.065 0.863 1.000 0.600 CA 1.470 16 residues pruned to eliminate duplicates U: 19 38.618 2.139 0.871 0.917 1.000 0.778 CA 1.605 19 residues pruned to eliminate duplicates V: 19 40.025 2.143 1.091 0.918 0.944 0.667 CA 1.573 19 residues pruned to eliminate duplicates W: 6 6.006 1.650 -0.007 0.841 1.000 1.000 CA 1.223 5 residues pruned to eliminate duplicates X: 17 21.836 2.186 0.459 0.797 0.938 0.750 CA 1.408 17 residues pruned to eliminate duplicates Y: 17 25.250 2.201 0.554 0.857 1.000 0.812 CA 1.360 17 residues pruned to eliminate duplicates Z: 6 5.903 2.071 0.030 0.804 1.000 0.800 CB 0.949 6 residues pruned to eliminate duplicates Z: 18 23.736 2.121 0.795 0.819 0.882 0.647 CB 1.299 18 residues pruned to eliminate duplicates Z: 15 25.916 2.037 0.806 0.867 1.000 0.786 CA 1.377 16 residues pruned to eliminate duplicates Z: 20 33.223 1.997 0.961 0.914 0.947 0.789 CA 1.453 20 residues pruned to eliminate duplicates Z: 16 29.086 2.072 0.773 0.919 0.933 0.867 CA 1.543 16 residues pruned to eliminate duplicates Z: 16 31.114 2.060 0.970 0.841 0.933 0.733 CA 1.582 16 residues pruned to eliminate duplicates Z: 7 5.816 1.817 0.382 0.466 0.667 0.500 CA 1.468 Z: 13 32.095 2.163 0.943 0.916 1.000 0.833 CA 1.558 13 residues pruned to eliminate duplicates Z: 8 17.530 1.914 0.843 0.860 1.000 1.000 CA 1.381 Z: 20 26.869 1.974 0.699 0.904 0.947 0.895 CA 1.382 20 residues pruned to eliminate duplicates Z: 6 4.219 1.685 0.125 0.487 0.800 0.600 CB 1.260 Z: 41 33.063 2.079 0.630 0.573 0.900 0.650 CB 1.597 35 residues pruned to eliminate duplicates Z: 23 10.312 1.910 0.381 0.310 0.864 0.409 CB 1.191 Z: 31 11.990 1.778 0.512 0.319 0.867 0.433 CB 1.147 23 residues pruned to eliminate duplicates Z: 18 39.558 2.182 0.909 0.913 1.000 0.882 CB 1.630 18 residues pruned to eliminate duplicates Z: 15 23.541 1.983 0.817 0.909 1.000 0.714 CB 1.240 13 residues pruned to eliminate duplicates Z: 79 46.193 2.105 0.565 0.603 0.910 0.679 CB 1.581 80 residues pruned to eliminate duplicates Z: 7 15.139 1.988 0.985 0.864 1.000 1.000 CA 1.148 7 residues pruned to eliminate duplicates Z: 18 27.679 2.088 0.822 0.915 0.882 0.706 CB 1.413 18 residues pruned to eliminate duplicates Z: 20 33.883 1.965 1.018 0.879 0.947 0.842 CA 1.501 20 residues pruned to eliminate duplicates Z: 15 27.339 2.050 0.939 0.913 1.000 0.786 CA 1.301 15 residues pruned to eliminate duplicates Z: 9 17.562 2.036 0.375 0.778 1.000 0.750 CB 1.735 11 residues pruned to eliminate duplicates Z: 15 27.075 2.025 0.955 0.904 1.000 0.786 CA 1.302 15 residues pruned to eliminate duplicates Z: 15 24.679 2.277 0.591 0.843 1.000 0.786 CA 1.355 16 residues pruned to eliminate duplicates Z: 19 33.829 2.179 0.792 0.848 0.944 0.778 CA 1.604 19 residues pruned to eliminate duplicates Z: 18 27.022 2.076 0.571 0.893 1.000 0.882 CA 1.442 18 residues pruned to eliminate duplicates Z: 17 24.203 2.222 0.643 0.819 0.875 0.688 CA 1.436 17 residues pruned to eliminate duplicates Z: 19 28.213 2.007 0.891 0.894 0.944 0.889 CB 1.331 19 residues pruned to eliminate duplicates Z: 11 9.501 1.918 0.332 0.408 0.900 0.500 CB 1.440 11 residues pruned to eliminate duplicates Z: 8 5.552 1.739 0.451 0.469 0.857 0.571 CA 1.001 Z: 18 31.715 2.068 0.824 0.910 1.000 0.765 CA 1.447 18 residues pruned to eliminate duplicates Z: 16 19.289 1.826 0.583 0.896 1.000 0.733 CB 1.235 Z: 9 20.143 1.993 0.566 0.849 1.000 0.875 CB 1.691 9 residues pruned to eliminate duplicates Z: 9 10.463 1.593 0.938 0.545 0.875 0.625 O 1.311 Z: 9 6.358 1.775 0.572 0.499 0.750 0.625 CB 1.076 Z: 19 32.491 2.046 0.868 0.936 1.000 0.944 CB 1.396 20 residues pruned to eliminate duplicates Z: 7 10.502 2.063 0.366 0.797 1.000 0.833 CB 1.173 Z: 19 31.139 2.056 0.841 0.937 1.000 0.944 CB 1.349 19 residues pruned to eliminate duplicates Z: 17 27.434 1.970 0.676 0.886 1.000 0.750 CA 1.498 16 residues pruned to eliminate duplicates Z: 25 16.733 2.030 0.433 0.430 0.917 0.792 CB 1.377 24 residues pruned to eliminate duplicates Z: 45 32.982 2.085 0.491 0.564 0.909 0.591 CB 1.654 45 residues pruned to eliminate duplicates Z: 21 35.677 1.923 0.913 0.922 1.000 0.700 CB 1.525 21 residues pruned to eliminate duplicates Z: 13 19.719 1.884 0.539 0.843 1.000 0.750 CA 1.462 10 residues pruned to eliminate duplicates Z: 53 31.307 2.030 0.461 0.565 0.904 0.654 CB 1.521 53 residues pruned to eliminate duplicates Z: 59 42.129 2.035 0.778 0.601 0.948 0.707 CB 1.465 25 residues pruned to eliminate duplicates Z: 19 28.157 2.027 0.866 0.904 0.944 0.778 CB 1.323 19 residues pruned to eliminate duplicates Z: 6 6.359 2.033 0.266 0.396 1.000 0.600 CB 1.234 6 residues pruned to eliminate duplicates Z: 32 34.840 2.161 0.769 0.657 0.903 0.677 CB 1.567 32 residues pruned to eliminate duplicates Z: 17 12.121 2.000 0.532 0.340 1.000 0.562 CB 1.177 Z: 10 10.885 2.016 0.373 0.490 0.778 0.778 CB 1.702 Z: 19 22.400 1.994 0.439 0.937 0.944 0.889 CB 1.356 19 residues pruned to eliminate duplicates Z: 8 13.003 1.764 1.041 0.826 1.000 0.857 CA 1.029 8 residues pruned to eliminate duplicates Z: 36 37.805 2.156 0.801 0.616 0.914 0.771 CB 1.614 36 residues pruned to eliminate duplicates Z: 10 17.600 1.912 0.900 0.874 0.778 0.667 CA 1.511 10 residues pruned to eliminate duplicates Z: 14 10.698 1.796 0.739 0.443 0.846 0.615 CB 1.191 13 residues pruned to eliminate duplicates Z: 17 8.431 1.839 0.445 0.375 0.812 0.375 CB 1.116 17 residues pruned to eliminate duplicates Z: 20 19.678 1.971 0.665 0.488 0.947 0.684 CA 1.470 20 residues pruned to eliminate duplicates Z: 7 3.734 1.707 -0.101 0.630 0.667 0.500 CA 1.318 Z: 9 18.457 1.982 0.830 0.616 1.000 0.750 CB 1.612 10 residues pruned to eliminate duplicates Z: 54 37.188 2.052 0.815 0.532 0.925 0.566 CB 1.437 48 residues pruned to eliminate duplicates Z: 8 21.870 2.063 0.901 0.773 1.000 0.857 CB 1.656 8 residues pruned to eliminate duplicates Z: 23 7.734 1.777 0.794 0.366 0.682 0.545 CB 0.876 18 residues pruned to eliminate duplicates Z: 9 4.981 1.837 0.509 0.301 0.625 0.250 CB 1.269 Z: 17 26.737 2.153 0.831 0.877 0.938 0.812 CA 1.313 17 residues pruned to eliminate duplicates Z: 20 23.012 2.055 0.543 0.826 1.000 0.842 CA 1.255 20 residues pruned to eliminate duplicates Z: 11 7.024 1.657 1.011 0.614 0.800 0.600 CB 0.748 Z: 8 6.440 1.558 0.543 0.708 1.000 0.571 CB 0.838 Z: 6 6.236 1.680 0.277 0.635 1.000 0.400 C 1.145 6 residues pruned to eliminate duplicates Z: 19 38.310 2.105 1.226 0.874 0.944 0.278 CB 1.485 19 residues pruned to eliminate duplicates Z: 22 14.374 2.083 0.413 0.365 0.952 0.667 CB 1.294 22 residues pruned to eliminate duplicates Z: 19 26.181 2.037 0.481 0.919 1.000 1.000 CA 1.441 19 residues pruned to eliminate duplicates Z: 29 23.525 1.855 0.650 0.584 0.964 0.536 CB 1.390 16 residues pruned to eliminate duplicates Z: 21 16.985 1.957 0.573 0.437 0.900 0.600 CA 1.462 21 residues pruned to eliminate duplicates Z: 11 17.222 1.733 0.888 0.862 1.000 0.700 CB 1.223 11 residues pruned to eliminate duplicates Z: 20 30.800 1.987 0.837 0.882 1.000 0.737 CB 1.401 20 residues pruned to eliminate duplicates Z: 10 11.958 1.793 0.464 0.853 0.889 0.889 CB 1.262 10 residues pruned to eliminate duplicates Z: 13 8.997 1.861 0.520 0.420 0.750 0.500 CB 1.330 14 residues pruned to eliminate duplicates Z: 7 4.590 1.646 0.113 0.776 0.833 0.667 CA 0.962 7 residues pruned to eliminate duplicates Z: 19 9.007 1.903 0.268 0.375 0.778 0.333 CB 1.293 18 residues pruned to eliminate duplicates Z: 19 27.564 2.064 0.536 0.935 1.000 0.944 CA 1.428 19 residues pruned to eliminate duplicates Z: 18 37.155 2.213 1.064 0.863 0.941 0.706 CB 1.538 18 residues pruned to eliminate duplicates Z: 8 21.444 1.937 1.001 0.882 1.000 0.714 CA 1.513 8 residues pruned to eliminate duplicates Z: 23 15.883 2.019 0.423 0.384 0.955 0.773 CB 1.396 24 residues pruned to eliminate duplicates Z: 10 6.233 1.740 0.504 0.792 1.000 0.556 CB 0.615 7 1.804 1.678 -0.048 0.264 0.667 0.333 CB 0.905 ? Z: 9 9.791 1.805 0.580 0.671 1.000 0.625 CB 1.037 7 residues pruned to eliminate duplicates Z: 19 32.272 2.027 1.062 0.880 1.000 0.611 CB 1.319 19 residues pruned to eliminate duplicates Z: 14 9.281 1.818 0.284 0.325 0.846 0.308 CB 1.579 13 residues pruned to eliminate duplicates Z: 13 7.726 1.529 0.845 0.417 0.750 0.417 CB 1.150 Z: 17 16.384 1.828 0.549 0.786 0.938 0.750 CB 1.199 17 residues pruned to eliminate duplicates Z: 10 12.976 1.913 0.890 0.470 0.889 0.556 CB 1.387 10 residues pruned to eliminate duplicates Z: 8 6.594 1.818 0.487 0.398 1.000 0.714 CA 1.027 Z: 16 20.837 1.857 0.676 0.915 1.000 1.000 CA 1.222 16 residues pruned to eliminate duplicates Z: 50 25.699 1.934 0.539 0.494 0.837 0.592 CA 1.483 34 residues pruned to eliminate duplicates Z: 13 16.642 1.816 0.635 0.879 0.917 0.917 CB 1.279 13 residues pruned to eliminate duplicates Z: 16 19.933 1.981 0.688 0.901 1.000 0.867 CA 1.099 17 residues pruned to eliminate duplicates Z: 8 5.200 1.734 0.173 0.428 0.714 0.714 CB 1.457 8 residues pruned to eliminate duplicates Z: 19 23.644 2.052 0.653 0.819 0.944 0.722 CA 1.319 17 residues pruned to eliminate duplicates Z: 23 17.936 2.053 0.629 0.385 0.955 0.636 CB 1.354 23 residues pruned to eliminate duplicates Z: 13 5.318 1.484 0.579 0.396 0.750 0.417 N 0.975 12 residues pruned to eliminate duplicates Z: 17 17.042 1.759 0.502 0.866 1.000 0.688 CB 1.180 17 residues pruned to eliminate duplicates Z: 58 40.355 2.014 0.766 0.568 0.947 0.596 CB 1.485 58 residues pruned to eliminate duplicates Z: 41 26.832 2.093 0.389 0.547 0.900 0.700 CB 1.549 41 residues pruned to eliminate duplicates Z: 18 27.025 2.094 0.483 0.921 1.000 0.882 CB 1.486 18 residues pruned to eliminate duplicates Z: 14 7.980 1.587 0.682 0.325 0.846 0.615 CB 1.188 10 residues pruned to eliminate duplicates Z: 9 7.356 1.740 0.263 0.680 0.875 0.625 CB 1.146 9 residues pruned to eliminate duplicates Z: 77 41.762 2.032 0.747 0.520 0.921 0.566 CB 1.437 75 residues pruned to eliminate duplicates Z: 17 7.633 1.701 0.804 0.373 0.750 0.500 CB 0.950 17 residues pruned to eliminate duplicates Z: 15 8.902 1.838 0.387 0.423 0.857 0.571 CB 1.179 15 residues pruned to eliminate duplicates Z: 17 7.921 1.747 0.509 0.361 0.812 0.625 CB 1.073 17 residues pruned to eliminate duplicates Z: 42 31.600 2.084 0.584 0.577 0.878 0.561 CB 1.581 42 residues pruned to eliminate duplicates Z: 8 2.350 1.684 0.402 0.350 0.857 0.429 CB 0.516 Z: 14 17.606 1.875 0.407 0.863 1.000 0.769 CA 1.359 14 residues pruned to eliminate duplicates Z: 20 25.424 1.970 0.518 0.906 1.000 0.842 CB 1.388 19 residues pruned to eliminate duplicates Z: 43 28.924 2.027 0.578 0.524 0.905 0.452 CB 1.506 43 residues pruned to eliminate duplicates Z: 19 32.276 2.032 0.778 0.907 1.000 0.944 CB 1.497 19 residues pruned to eliminate duplicates Z: 25 13.926 1.932 0.521 0.432 0.792 0.667 CB 1.311 25 residues pruned to eliminate duplicates Z: 16 14.592 1.763 0.474 0.868 1.000 0.867 CB 1.060 16 residues pruned to eliminate duplicates Z: 40 31.103 2.084 0.587 0.560 0.949 0.641 CA 1.497 40 residues pruned to eliminate duplicates Z: 20 30.487 2.022 1.027 0.898 0.895 0.737 CB 1.364 20 residues pruned to eliminate duplicates Z: 6 5.486 1.649 0.735 0.508 0.800 0.600 CA 1.064 Z: 17 15.572 1.986 0.804 0.408 1.000 0.500 CB 1.197 23 residues pruned to eliminate duplicates Z: 31 19.373 1.947 0.678 0.555 0.833 0.633 CB 1.231 31 residues pruned to eliminate duplicates Z: 7 8.030 1.699 0.556 0.845 0.833 0.667 N 1.106 Z: 16 18.777 2.020 0.203 0.889 1.000 0.800 CA 1.437 16 residues pruned to eliminate duplicates Z: 46 40.031 2.152 0.577 0.600 0.978 0.622 CB 1.635 46 residues pruned to eliminate duplicates Z: 26 17.602 1.878 0.617 0.510 0.920 0.680 CB 1.248 26 residues pruned to eliminate duplicates Z: 19 30.078 2.060 0.788 0.934 1.000 1.000 CB 1.342 19 residues pruned to eliminate duplicates Z: 11 17.623 1.943 0.486 0.865 1.000 0.900 CB 1.414 11 residues pruned to eliminate duplicates Z: 7 9.525 1.874 0.681 0.506 0.833 0.500 CB 1.472 Z: 16 15.429 1.847 0.500 0.867 0.933 0.933 CB 1.127 16 residues pruned to eliminate duplicates Z: 9 2.660 1.576 0.297 0.279 0.625 0.500 CB 0.945 Z: 11 4.612 1.746 0.574 0.396 0.700 0.500 CB 0.846 6 residues pruned to eliminate duplicates Z: 16 23.764 2.013 0.765 0.902 0.933 0.800 CA 1.320 16 residues pruned to eliminate duplicates Z: 6 7.030 1.839 0.112 0.843 1.000 0.800 N 1.144 6 residues pruned to eliminate duplicates Z: 14 19.912 1.909 0.616 0.842 1.000 0.846 CA 1.334 14 residues pruned to eliminate duplicates Z: 58 36.050 2.017 0.727 0.515 0.947 0.649 CA 1.425 58 residues pruned to eliminate duplicates Z: 8 4.567 1.622 0.427 0.593 0.857 0.714 CB 0.796 Z: 10 11.604 1.921 0.528 0.613 0.889 0.556 CA 1.332 10 residues pruned to eliminate duplicates Z: 6 5.375 1.738 0.243 0.846 1.000 1.000 CA 0.827 6 residues pruned to eliminate duplicates Z: 9 7.067 1.689 0.476 0.821 0.875 0.625 CB 0.867 9 residues pruned to eliminate duplicates Z: 9 9.860 1.830 0.668 0.543 0.750 0.500 CA 1.461 8 residues pruned to eliminate duplicates Z: 23 19.758 2.021 0.574 0.466 0.909 0.545 CB 1.507 23 residues pruned to eliminate duplicates Z: 6 5.003 1.296 0.496 0.765 1.000 0.800 CA 0.913 Z: 8 12.450 1.797 0.985 0.629 0.857 0.714 CB 1.364 6 1.798 1.825 0.053 0.333 0.800 0.600 CB 0.628 ? Z: 8 5.866 1.718 0.347 0.493 0.857 0.714 CB 1.125 Z: 7 11.563 1.757 0.551 0.900 1.000 1.000 N 1.237 6 residues pruned to eliminate duplicates Z: 42 32.022 2.081 0.610 0.494 0.976 0.634 CB 1.539 42 residues pruned to eliminate duplicates Z: 6 4.226 1.624 0.319 0.840 1.000 1.000 CB 0.659 Z: 20 24.519 1.980 0.444 0.928 1.000 0.947 CA 1.378 20 residues pruned to eliminate duplicates Z: 43 25.995 1.956 0.739 0.462 0.881 0.619 CA 1.391 49 residues pruned to eliminate duplicates 6 0.740 1.681 0.425 0.844 1.000 0.400 CB 0.103 ? Z: 18 31.567 2.042 0.981 0.926 1.000 0.647 CB 1.327 18 residues pruned to eliminate duplicates Z: 13 23.522 1.957 0.765 0.877 1.000 0.750 CA 1.427 13 residues pruned to eliminate duplicates Z: 53 30.341 1.968 0.684 0.471 0.904 0.635 CA 1.446 53 residues pruned to eliminate duplicates Z: 43 36.991 2.161 0.478 0.626 0.929 0.714 CB 1.709 43 residues pruned to eliminate duplicates Z: 18 8.249 1.785 0.362 0.305 0.765 0.412 CB 1.337 18 residues pruned to eliminate duplicates Z: 22 10.763 1.760 0.662 0.362 0.762 0.333 CB 1.222 22 residues pruned to eliminate duplicates Z: 76 44.684 2.014 0.742 0.536 0.933 0.560 CB 1.521 76 residues pruned to eliminate duplicates Z: 96 34.177 1.936 0.573 0.513 0.874 0.537 CB 1.301 143 residues pruned to eliminate duplicates Z: 15 11.963 1.906 0.514 0.527 0.857 0.643 CA 1.259 15 residues pruned to eliminate duplicates Z: 16 15.650 1.765 0.876 0.898 1.000 0.600 CB 0.873 Z: 13 5.708 1.705 0.557 0.307 0.750 0.500 CB 1.025 Z: 28 14.756 1.838 0.534 0.430 0.815 0.556 CA 1.329 28 residues pruned to eliminate duplicates Z: 37 14.647 1.765 0.382 0.437 0.944 0.667 CB 1.131 22 residues pruned to eliminate duplicates Z: 9 4.776 1.845 0.237 0.487 1.000 0.875 CB 0.750 Z: 52 35.650 2.045 0.613 0.521 0.922 0.627 CB 1.609 52 residues pruned to eliminate duplicates Z: 43 25.326 1.858 0.881 0.541 0.905 0.571 CB 1.187 40 residues pruned to eliminate duplicates Z: 16 6.355 1.729 0.470 0.323 0.667 0.533 CB 1.177 16 residues pruned to eliminate duplicates Z: 8 3.415 1.649 0.269 0.319 0.714 0.286 CB 1.055 Z: 16 22.918 2.082 0.333 0.923 1.000 0.867 CB 1.499 16 residues pruned to eliminate duplicates Z: 34 17.067 1.807 0.605 0.465 0.879 0.576 CB 1.208 97 residues pruned to eliminate duplicates Z: 9 5.542 1.805 0.586 0.346 0.750 0.250 CB 1.079 8 residues pruned to eliminate duplicates Z: 9 4.859 1.670 0.279 0.541 0.750 0.500 CB 1.030 Z: 14 20.580 1.865 0.697 0.879 1.000 0.846 CA 1.308 14 residues pruned to eliminate duplicates Z: 16 14.753 1.721 0.360 0.908 1.000 0.933 CB 1.156 Z: 6 3.184 1.127 0.930 0.786 1.000 0.600 CB 0.509 Z: 8 2.221 1.571 0.339 0.285 0.429 0.429 CA 1.186 Z: 55 37.414 2.043 0.705 0.563 0.963 0.593 CA 1.428 56 residues pruned to eliminate duplicates Z: 6 6.058 1.872 0.608 0.463 0.800 0.600 CB 1.169 6 residues pruned to eliminate duplicates Z: 13 23.455 2.028 0.689 0.839 1.000 0.667 CA 1.477 13 residues pruned to eliminate duplicates 6 0.255 1.665 0.150 0.781 0.800 0.400 CB 0.058 ? Z: 18 15.015 2.023 0.709 0.380 0.882 0.706 CB 1.357 18 residues pruned to eliminate duplicates Z: 61 28.398 1.934 0.771 0.438 0.850 0.500 CB 1.342 61 residues pruned to eliminate duplicates Z: 8 8.209 1.901 0.430 0.474 0.857 0.571 CA 1.367 9 residues pruned to eliminate duplicates Z: 6 6.810 1.815 0.855 0.864 1.000 1.000 CB 0.663 Z: 43 22.317 2.045 0.539 0.490 0.810 0.500 CB 1.366 44 residues pruned to eliminate duplicates Z: 10 2.939 1.547 0.187 0.251 0.667 0.333 CB 1.064 Z: 6 4.219 1.357 0.747 0.417 0.800 0.400 N 1.084 Z: 6 4.048 1.645 0.182 0.744 0.800 0.400 CB 0.936 6 residues pruned to eliminate duplicates Z: 7 4.435 1.456 0.270 0.629 0.833 0.667 O 1.040 Z: 7 7.925 1.724 0.218 0.772 0.833 0.667 CB 1.453 6 residues pruned to eliminate duplicates Z: 31 21.655 1.959 0.594 0.675 0.933 0.733 CB 1.155 Z: 11 7.991 1.750 0.417 0.532 0.900 0.400 CB 1.097 11 residues pruned to eliminate duplicates Z: 58 34.305 1.925 0.737 0.532 0.930 0.579 CB 1.416 58 residues pruned to eliminate duplicates Z: 13 13.946 1.693 0.526 0.870 0.917 0.667 CA 1.241 13 residues pruned to eliminate duplicates Z: 16 16.933 1.801 0.495 0.915 1.000 1.000 CB 1.148 16 residues pruned to eliminate duplicates Z: 7 6.748 1.718 0.832 0.700 0.833 0.833 CB 0.875 Z: 6 2.310 1.244 0.358 0.412 0.800 0.400 CB 0.838 Z: 18 35.047 2.070 1.114 0.903 1.000 0.529 CA 1.384 18 residues pruned to eliminate duplicates Z: 9 5.199 1.720 0.377 0.508 0.875 0.500 CB 0.880 Z: 14 11.449 1.862 0.076 0.849 0.923 0.538 CB 1.273 14 residues pruned to eliminate duplicates Z: 18 13.980 1.933 0.519 0.388 1.000 0.588 CB 1.300 18 residues pruned to eliminate duplicates Z: 12 4.404 1.495 0.211 0.311 0.909 0.364 CB 0.995 Z: 8 9.127 1.802 0.919 0.595 0.857 0.714 CB 1.063 8 residues pruned to eliminate duplicates Z: 21 15.309 1.935 0.479 0.457 0.900 0.500 CB 1.389 25 residues pruned to eliminate duplicates Z: 6 12.213 1.738 0.614 0.820 1.000 0.600 CB 1.474 Z: 8 4.327 1.850 0.354 0.494 0.857 0.429 CB 0.766 8 residues pruned to eliminate duplicates Z: 12 5.955 1.977 0.236 0.322 0.818 0.364 CB 1.092 12 residues pruned to eliminate duplicates Z: 11 10.471 2.018 0.316 0.445 0.900 0.700 CA 1.467 19 residues pruned to eliminate duplicates Z: 9 5.756 1.504 0.605 0.449 0.750 0.625 O 1.184 7 residues pruned to eliminate duplicates Z: 7 2.733 1.445 0.657 0.246 0.500 0.333 CA 1.249 Z: 33 34.317 2.108 0.734 0.625 0.969 0.625 CB 1.523 33 residues pruned to eliminate duplicates Z: 12 6.152 1.413 0.531 0.482 0.818 0.364 O 1.067 Z: 6 3.734 1.563 0.288 0.362 0.800 0.800 O 1.203 Z: 8 6.557 1.485 0.605 0.478 0.857 0.571 CB 1.240 8 residues pruned to eliminate duplicates Z: 14 10.017 1.839 0.580 0.489 0.846 0.538 CB 1.143 14 residues pruned to eliminate duplicates Z: 6 2.536 1.686 0.173 0.287 0.800 0.400 CB 0.911 Z: 41 21.559 1.952 0.502 0.488 0.875 0.550 CB 1.344 41 residues pruned to eliminate duplicates Z: 7 5.617 1.593 0.271 0.711 0.833 0.667 O 1.121 Z: 23 21.443 2.063 0.537 0.641 0.818 0.682 CB 1.545 23 residues pruned to eliminate duplicates Z: 10 3.099 1.646 0.433 0.357 0.889 0.444 CB 0.575 Z: 6 3.893 1.789 0.038 0.496 1.000 0.800 CA 0.941 6 residues pruned to eliminate duplicates Z: 6 5.851 1.499 0.563 0.466 1.000 0.800 O 1.156 Z: 9 4.777 1.648 0.236 0.467 0.875 0.625 CA 0.980 9 residues pruned to eliminate duplicates Z: 7 2.515 1.256 0.440 0.707 0.667 0.333 N 0.705 7 residues pruned to eliminate duplicates Z: 28 18.450 1.939 0.606 0.566 0.852 0.519 CB 1.256 28 residues pruned to eliminate duplicates Z: 11 9.775 1.589 1.003 0.666 0.900 0.600 CB 0.925 20 residues pruned to eliminate duplicates Z: 7 2.583 1.439 0.347 0.242 0.667 0.333 CB 1.100 Z: 19 28.693 2.039 0.738 0.908 1.000 0.667 CB 1.355 19 residues pruned to eliminate duplicates Z: 45 28.221 1.972 0.834 0.418 0.909 0.614 CA 1.410 45 residues pruned to eliminate duplicates Z: 13 19.072 1.932 0.386 0.860 1.000 0.833 CA 1.511 13 residues pruned to eliminate duplicates Z: 13 6.344 1.759 0.273 0.481 0.917 0.667 CB 0.910 13 residues pruned to eliminate duplicates Z: 21 13.585 1.870 0.761 0.411 0.800 0.600 CB 1.265 21 residues pruned to eliminate duplicates Z: 16 24.042 1.998 0.715 0.890 0.933 0.867 CA 1.397 16 residues pruned to eliminate duplicates Z: 6 5.501 1.489 0.418 0.532 1.000 0.600 N 1.130 Z: 7 5.793 1.811 0.262 0.605 0.833 0.667 CB 1.125 Z: 8 11.244 1.847 0.971 0.773 1.000 0.714 CA 0.918 8 residues pruned to eliminate duplicates Z: 19 29.789 2.049 1.036 0.917 0.944 0.778 CB 1.258 19 residues pruned to eliminate duplicates Z: 10 6.741 1.974 0.231 0.215 1.000 0.667 CB 1.294 10 residues pruned to eliminate duplicates Z: 6 4.364 1.379 1.238 0.824 0.800 0.800 CB 0.597 Z: 7 3.103 1.782 0.429 0.782 0.667 0.500 CB 0.582 Z: 9 2.330 1.374 0.934 0.302 0.500 0.250 N 0.773 Z: 12 9.578 1.713 0.736 0.388 0.909 0.455 CB 1.203 12 residues pruned to eliminate duplicates Z: 6 4.569 1.732 0.330 0.475 0.800 0.600 O 1.137 6 residues pruned to eliminate duplicates Z: 6 3.903 1.400 0.602 0.305 1.000 0.600 O 0.967 5 residues pruned to eliminate duplicates Z: 35 33.913 2.150 0.596 0.593 0.941 0.706 CB 1.647 35 residues pruned to eliminate duplicates Z: 30 14.837 1.854 0.552 0.494 0.793 0.621 CB 1.215 30 residues pruned to eliminate duplicates Z: 11 8.426 1.725 0.481 0.521 0.800 0.500 CA 1.277 11 residues pruned to eliminate duplicates Z: 17 6.680 1.715 0.408 0.342 0.750 0.500 CB 1.096 17 residues pruned to eliminate duplicates 6 1.785 1.529 0.636 0.303 0.400 0.400 N 0.993 ? Z: 56 32.017 2.022 0.543 0.495 0.891 0.618 CA 1.560 56 residues pruned to eliminate duplicates Z: 9 3.856 1.708 0.227 0.446 0.750 0.625 CB 0.916 6 1.752 1.575 0.272 0.362 0.800 0.600 CB 0.567 ? Z: 22 16.882 1.835 0.807 0.480 0.905 0.429 CA 1.253 21 residues pruned to eliminate duplicates Z: 59 34.964 1.990 0.730 0.539 0.879 0.603 CB 1.461 59 residues pruned to eliminate duplicates Z: 9 5.950 1.628 0.537 0.483 0.875 0.750 CB 0.978 Z: 6 5.910 1.616 0.720 0.641 1.000 0.600 CB 0.834 6 residues pruned to eliminate duplicates Z: 12 8.611 1.823 0.481 0.397 0.909 0.273 CB 1.179 12 residues pruned to eliminate duplicates Z: 16 11.709 1.977 0.368 0.374 0.933 0.533 CB 1.370 18 residues pruned to eliminate duplicates 8 1.658 1.335 0.311 0.569 0.857 0.714 CB 0.391 ? Z: 21 14.287 1.921 0.778 0.420 0.800 0.550 CB 1.270 20 residues pruned to eliminate duplicates Z: 22 16.800 1.761 0.937 0.526 0.810 0.381 CB 1.294 22 residues pruned to eliminate duplicates 7 1.561 1.332 -0.121 0.112 1.000 0.167 CB 0.888 ? Z: 17 19.286 1.812 0.881 0.640 0.938 0.625 N 1.323 33 residues pruned to eliminate duplicates Z: 7 4.485 1.292 0.517 0.790 0.833 0.833 N 0.869 7 residues pruned to eliminate duplicates Z: 13 6.464 1.720 0.551 0.315 0.833 0.500 CB 1.030 8 residues pruned to eliminate duplicates Z: 12 7.124 1.559 0.642 0.439 0.818 0.364 CB 1.093 12 residues pruned to eliminate duplicates Z: 16 17.515 1.777 0.618 0.891 1.000 0.733 CB 1.131 Z: 6 4.068 1.631 0.635 0.460 0.600 0.600 CA 1.184 6 residues pruned to eliminate duplicates Z: 41 32.787 1.933 0.969 0.556 0.875 0.600 CA 1.474 41 residues pruned to eliminate duplicates Z: 6 2.519 1.494 0.305 0.416 0.800 0.200 CB 0.789 Z: 13 8.060 1.706 0.819 0.427 0.833 0.583 CB 0.971 13 residues pruned to eliminate duplicates Z: 40 25.945 2.050 0.569 0.463 0.872 0.615 CB 1.539 40 residues pruned to eliminate duplicates Z: 7 5.027 1.682 0.450 0.507 0.667 0.500 CA 1.253 7 residues pruned to eliminate duplicates Z: 24 20.098 2.042 0.492 0.436 0.957 0.783 CB 1.536 25 residues pruned to eliminate duplicates Z: 6 2.981 1.444 0.332 0.732 0.800 0.800 CB 0.703 Z: 10 4.894 1.566 0.216 0.613 0.889 0.444 CB 0.866 8 residues pruned to eliminate duplicates Z: 16 17.499 1.809 0.350 0.902 1.000 0.933 CB 1.319 16 residues pruned to eliminate duplicates Z: 6 2.976 1.602 0.452 0.300 0.800 0.600 CB 0.895 Z: 7 6.210 1.746 0.738 0.554 0.833 0.500 N 0.951 7 residues pruned to eliminate duplicates Z: 7 7.443 1.898 0.340 0.553 0.833 0.500 CB 1.360 7 residues pruned to eliminate duplicates Z: 18 26.250 1.960 0.713 0.880 1.000 0.824 CA 1.375 18 residues pruned to eliminate duplicates Z: 8 2.074 1.642 0.059 0.363 0.714 0.286 CB 0.731 Z: 8 3.187 1.657 0.301 0.453 0.857 0.714 CB 0.684 Z: 17 19.695 1.851 0.493 0.879 0.938 0.688 CA 1.378 17 residues pruned to eliminate duplicates Z: 9 7.262 1.753 0.393 0.726 0.875 0.625 CB 0.980 Z: 9 10.070 1.721 0.319 0.641 1.000 0.875 CA 1.375 9 residues pruned to eliminate duplicates Z: 17 8.085 1.776 0.506 0.437 0.812 0.500 CB 0.992 17 residues pruned to eliminate duplicates Z: 11 7.073 1.683 0.618 0.371 0.800 0.500 CB 1.179 6 1.419 1.675 -0.030 0.206 0.600 0.400 CB 0.922 ? Z: 8 5.159 1.570 0.624 0.368 0.714 0.571 CB 1.233 Z: 32 14.741 1.823 0.525 0.529 0.871 0.516 CB 1.063 32 residues pruned to eliminate duplicates Z: 14 8.185 1.868 0.275 0.485 0.846 0.615 CB 1.144 14 residues pruned to eliminate duplicates Z: 12 7.262 1.659 0.419 0.398 0.909 0.636 CB 1.138 8 residues pruned to eliminate duplicates Z: 8 4.969 1.393 0.350 0.508 1.000 0.571 CB 0.991 8 residues pruned to eliminate duplicates Z: 38 20.470 1.888 0.620 0.384 0.865 0.486 CA 1.440 38 residues pruned to eliminate duplicates Z: 8 6.326 1.653 0.505 0.560 0.857 0.714 CB 1.058 Z: 30 20.259 1.981 0.422 0.414 0.931 0.655 CB 1.570 30 residues pruned to eliminate duplicates Z: 6 5.105 1.566 0.813 0.746 1.000 1.000 CB 0.645 Z: 45 22.736 1.974 0.536 0.514 0.886 0.545 CB 1.258 45 residues pruned to eliminate duplicates Z: 10 6.281 1.614 0.061 0.623 0.889 0.444 CB 1.224 7 residues pruned to eliminate duplicates Z: 19 34.052 2.087 1.090 0.859 0.944 0.611 CB 1.433 19 residues pruned to eliminate duplicates Z: 15 20.249 1.987 0.861 0.832 0.857 0.714 CA 1.281 15 residues pruned to eliminate duplicates Z: 10 5.343 1.712 0.165 0.598 0.889 0.667 CB 0.915 6 residues pruned to eliminate duplicates Z: 17 23.560 2.037 0.935 0.753 0.875 0.688 CA 1.363 17 residues pruned to eliminate duplicates Z: 22 11.541 1.745 0.549 0.335 0.762 0.524 CB 1.464 22 residues pruned to eliminate duplicates Z: 8 3.590 1.463 0.427 0.326 1.000 0.429 CA 0.787 Z: 12 3.659 1.752 0.403 0.297 0.636 0.455 CB 0.885 Z: 9 3.956 1.402 0.372 0.306 0.750 0.375 CB 1.202 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds 6 1.877 1.551 0.601 0.302 0.800 0.600 CB 0.527 ? Z: 6 5.041 1.411 0.619 0.437 1.000 0.800 N 1.053 6 residues pruned to eliminate duplicates Z: 6 14.000 1.981 0.824 0.726 1.000 0.600 CB 1.413 6 residues pruned to eliminate duplicates Z: 7 4.900 1.671 0.115 0.782 1.000 0.833 CB 0.838 7 residues pruned to eliminate duplicates Z: 9 3.368 1.391 0.302 0.443 0.750 0.375 N 0.930 9 residues pruned to eliminate duplicates Z: 9 4.781 1.694 0.718 0.346 0.625 0.375 CB 1.098 9 residues pruned to eliminate duplicates Z: 8 6.315 1.730 0.668 0.436 0.714 0.429 N 1.237 7 residues pruned to eliminate duplicates Z: 6 6.233 1.757 0.778 0.827 1.000 0.800 CB 0.672 6 residues pruned to eliminate duplicates Z: 9 7.816 1.696 0.671 0.533 1.000 0.625 CB 0.943 6 residues pruned to eliminate duplicates Z: 6 5.153 1.634 0.524 0.795 1.000 0.800 CB 0.714 6 residues pruned to eliminate duplicates Z: 6 5.509 1.826 0.584 0.881 1.000 1.000 CB 0.617 6 residues pruned to eliminate duplicates Z: 9 8.206 1.837 0.308 0.484 1.000 0.625 CB 1.227 9 residues pruned to eliminate duplicates Z: 17 12.051 1.852 0.458 0.332 0.875 0.438 CB 1.532 17 residues pruned to eliminate duplicates Z: 10 4.808 1.708 0.352 0.398 0.889 0.667 CB 0.870 10 residues pruned to eliminate duplicates Z: 7 10.383 2.011 0.294 0.553 1.000 0.833 CB 1.547 7 residues pruned to eliminate duplicates Z: 25 8.602 1.773 0.364 0.307 0.792 0.417 CB 1.136 25 residues pruned to eliminate duplicates Z: 6 4.280 1.719 0.515 0.348 0.800 0.600 CA 1.083 Z: 6 3.567 1.551 0.122 0.406 1.000 0.600 CA 1.012 12 residues pruned to eliminate duplicates Z: 13 10.142 1.834 0.620 0.394 0.917 0.583 CB 1.203 13 residues pruned to eliminate duplicates Z: 27 10.296 1.902 0.321 0.299 0.846 0.538 CB 1.188 25 residues pruned to eliminate duplicates Z: 9 9.436 1.489 0.755 0.546 1.000 0.500 CA 1.221 9 residues pruned to eliminate duplicates Z: 24 19.289 2.023 0.589 0.435 0.957 0.739 CB 1.400 26 residues pruned to eliminate duplicates Z: 6 5.065 1.721 0.710 0.259 0.800 0.400 CA 1.267 6 residues pruned to eliminate duplicates Z: 17 13.973 1.934 0.648 0.407 0.875 0.562 CB 1.382 17 residues pruned to eliminate duplicates Z: 23 14.042 2.076 0.509 0.352 0.864 0.545 CB 1.298 23 residues pruned to eliminate duplicates Z: 23 13.660 1.978 0.401 0.326 0.909 0.500 CB 1.399 23 residues pruned to eliminate duplicates Z: 23 18.192 2.026 0.581 0.416 0.909 0.818 CB 1.453 23 residues pruned to eliminate duplicates Z: 16 19.596 2.094 0.597 0.491 1.000 0.933 CB 1.527 16 residues pruned to eliminate duplicates Z: 25 15.316 1.958 0.560 0.372 0.875 0.625 CB 1.342 25 residues pruned to eliminate duplicates Z: 10 6.758 1.834 0.280 0.320 0.889 0.333 CB 1.317 10 residues pruned to eliminate duplicates Z: 21 18.713 1.967 0.843 0.389 0.950 0.650 CB 1.367 21 residues pruned to eliminate duplicates Z: 25 18.708 1.980 0.579 0.373 0.917 0.583 CB 1.525 24 residues pruned to eliminate duplicates Z: 7 6.195 1.756 0.648 0.418 0.667 0.333 CA 1.428 7 residues pruned to eliminate duplicates Z: 24 17.118 1.996 0.576 0.365 0.957 0.478 CB 1.372 24 residues pruned to eliminate duplicates Z: 8 3.975 1.774 0.416 0.258 0.857 0.571 CB 0.920 8 residues pruned to eliminate duplicates Z: 23 18.996 2.071 0.571 0.395 0.955 0.727 CB 1.457 23 residues pruned to eliminate duplicates Z: 9 5.336 1.882 0.130 0.242 0.750 0.375 CA 1.593 Z: 6 3.681 1.854 0.063 0.351 0.600 0.400 CA 1.636 6 residues pruned to eliminate duplicates Z: 24 13.598 1.897 0.692 0.522 0.739 0.478 CA 1.169 39 residues pruned to eliminate duplicates Z: 23 15.354 1.917 0.716 0.504 0.727 0.455 CA 1.363 23 residues pruned to eliminate duplicates Z: 12 5.293 1.697 0.357 0.170 0.727 0.273 CB 1.422 Z: 20 22.570 2.017 0.654 0.749 0.947 0.737 CA 1.312 24 residues pruned to eliminate duplicates Z: 24 22.571 2.024 0.732 0.579 0.826 0.565 CA 1.506 24 residues pruned to eliminate duplicates Z: 18 21.187 1.969 0.720 0.713 0.882 0.706 CB 1.417 18 residues pruned to eliminate duplicates Z: 19 25.148 1.960 0.850 0.719 0.944 0.556 CB 1.421 19 residues pruned to eliminate duplicates Z: 20 20.650 2.041 0.513 0.640 0.895 0.526 CB 1.505 20 residues pruned to eliminate duplicates Z: 19 21.495 1.973 0.867 0.683 0.889 0.667 CB 1.307 19 residues pruned to eliminate duplicates Z: 22 25.521 2.031 0.640 0.673 0.952 0.571 CA 1.496 22 residues pruned to eliminate duplicates Z: 16 27.497 2.038 1.005 0.837 0.933 0.733 CA 1.392 16 residues pruned to eliminate duplicates Z: 45 25.467 1.970 0.675 0.423 0.864 0.523 CB 1.460 56 residues pruned to eliminate duplicates Z: 15 29.205 2.093 1.000 0.898 0.929 0.643 CA 1.436 15 residues pruned to eliminate duplicates Z: 29 17.975 1.865 0.613 0.508 0.857 0.500 CB 1.307 29 residues pruned to eliminate duplicates Z: 20 21.169 1.875 0.934 0.700 0.895 0.316 CA 1.247 20 residues pruned to eliminate duplicates Z: 36 19.411 1.913 0.640 0.476 0.771 0.457 CB 1.389 36 residues pruned to eliminate duplicates Z: 18 20.396 1.958 1.001 0.683 0.941 0.529 CA 1.134 18 residues pruned to eliminate duplicates Z: 26 25.415 2.005 0.920 0.570 0.880 0.520 CA 1.402 26 residues pruned to eliminate duplicates Z: 16 26.681 2.097 1.013 0.773 1.000 0.867 CA 1.282 16 residues pruned to eliminate duplicates Z: 29 20.136 1.942 0.815 0.474 0.893 0.500 CA 1.241 29 residues pruned to eliminate duplicates Z: 8 5.337 1.564 0.542 0.420 0.714 0.714 O 1.273 Z: 6 3.345 1.140 0.529 0.471 1.000 0.800 N 0.884 5 residues pruned to eliminate duplicates Z: 7 6.316 1.722 0.223 0.641 1.000 0.667 CB 1.073 7 residues pruned to eliminate duplicates Z: 6 4.477 1.900 -0.006 0.457 0.800 0.400 CB 1.385 6 residues pruned to eliminate duplicates Z: 7 4.841 1.832 0.040 0.660 1.000 0.500 CB 0.894 7 residues pruned to eliminate duplicates Z: 23 10.657 1.857 0.449 0.269 0.864 0.364 CB 1.272 12 residues pruned to eliminate duplicates Z: 7 5.748 1.406 0.701 0.503 1.000 0.833 N 0.978 7 residues pruned to eliminate duplicates Z: 11 13.277 1.915 0.655 0.502 0.900 0.700 N 1.470 11 residues pruned to eliminate duplicates Z: 6 2.754 1.844 0.543 0.109 0.600 0.000 CA 1.184 6 residues pruned to eliminate duplicates Z: 32 17.766 1.845 0.623 0.542 0.871 0.548 CB 1.174 31 residues pruned to eliminate duplicates Z: 14 17.959 1.989 0.390 0.838 0.923 0.846 CA 1.458 14 residues pruned to eliminate duplicates Z: 28 22.739 1.954 0.588 0.585 0.852 0.630 CB 1.526 28 residues pruned to eliminate duplicates Z: 24 13.982 1.842 0.316 0.509 0.826 0.609 CB 1.443 24 residues pruned to eliminate duplicates Z: 21 21.268 1.912 0.779 0.686 0.850 0.650 CB 1.387 21 residues pruned to eliminate duplicates Z: 84 33.868 1.971 0.579 0.496 0.867 0.602 CB 1.382 85 residues pruned to eliminate duplicates Z: 14 19.125 1.776 0.671 0.832 1.000 0.769 CA 1.342 14 residues pruned to eliminate duplicates Z: 32 20.285 1.915 0.586 0.573 0.903 0.613 CB 1.237 32 residues pruned to eliminate duplicates Z: 32 17.578 1.922 0.515 0.523 0.903 0.581 CB 1.174 32 residues pruned to eliminate duplicates Z: 21 16.063 1.987 0.395 0.577 0.900 0.700 CB 1.337 21 residues pruned to eliminate duplicates Z: 38 17.905 1.824 0.638 0.478 0.838 0.622 CB 1.203 32 residues pruned to eliminate duplicates Z: 14 18.752 1.813 0.688 0.778 0.923 0.615 CA 1.440 14 residues pruned to eliminate duplicates Z: 24 12.817 1.897 0.418 0.486 0.826 0.652 CB 1.219 24 residues pruned to eliminate duplicates Z: 28 15.746 1.906 0.389 0.550 0.889 0.741 CB 1.226 28 residues pruned to eliminate duplicates Z: 22 18.471 1.968 0.371 0.695 0.857 0.810 CB 1.458 22 residues pruned to eliminate duplicates Z: 41 21.739 1.923 0.381 0.538 0.875 0.550 CB 1.425 41 residues pruned to eliminate duplicates Z: 23 17.700 1.886 0.470 0.606 0.909 0.591 CB 1.354 23 residues pruned to eliminate duplicates Z: 66 41.018 1.977 0.824 0.542 0.923 0.585 CA 1.467 66 residues pruned to eliminate duplicates Z: 50 26.853 1.935 0.572 0.537 0.878 0.673 CB 1.385 50 residues pruned to eliminate duplicates Z: 34 18.657 1.920 0.700 0.524 0.879 0.606 CB 1.105 34 residues pruned to eliminate duplicates Z: 31 18.169 1.908 0.672 0.557 0.867 0.633 CB 1.135 31 residues pruned to eliminate duplicates Z: 28 20.880 1.915 0.682 0.577 0.889 0.519 CB 1.303 42 residues pruned to eliminate duplicates Z: 7 6.256 1.755 0.216 0.426 1.000 0.833 CA 1.293 7 residues pruned to eliminate duplicates Z: 52 25.655 1.923 0.639 0.495 0.843 0.569 CB 1.358 52 residues pruned to eliminate duplicates Z: 21 21.526 1.937 0.767 0.540 1.000 0.600 CA 1.352 21 residues pruned to eliminate duplicates Z: 26 18.360 1.856 0.634 0.446 0.880 0.560 CA 1.454 26 residues pruned to eliminate duplicates Z: 21 18.220 1.932 0.589 0.542 0.950 0.600 CA 1.341 21 residues pruned to eliminate duplicates Z: 30 16.023 1.815 0.704 0.389 0.793 0.552 CA 1.364 30 residues pruned to eliminate duplicates Z: 23 19.132 1.911 0.644 0.485 0.955 0.591 CA 1.381 23 residues pruned to eliminate duplicates Z: 20 18.364 1.830 0.784 0.409 1.000 0.526 CA 1.419 20 residues pruned to eliminate duplicates Z: 22 17.783 1.905 0.638 0.462 0.952 0.571 CA 1.358 22 residues pruned to eliminate duplicates Z: 23 18.630 1.936 0.669 0.449 0.909 0.455 CA 1.424 23 residues pruned to eliminate duplicates Z: 22 21.000 1.976 0.736 0.471 0.952 0.524 CA 1.445 22 residues pruned to eliminate duplicates Z: 20 20.616 2.024 0.568 0.504 1.000 0.632 CA 1.484 20 residues pruned to eliminate duplicates Z: 23 16.904 1.945 0.766 0.417 0.864 0.545 CA 1.325 23 residues pruned to eliminate duplicates Z: 23 18.591 1.942 0.889 0.390 0.909 0.545 CA 1.335 23 residues pruned to eliminate duplicates Z: 24 16.121 1.915 0.665 0.362 0.870 0.478 CA 1.407 24 residues pruned to eliminate duplicates Z: 87 41.395 1.983 0.670 0.500 0.930 0.640 CB 1.449 84 residues pruned to eliminate duplicates Z: 7 2.562 1.338 0.757 0.296 0.667 0.167 N 0.839 7 residues pruned to eliminate duplicates Z: 74 41.455 2.041 0.631 0.548 0.932 0.630 CA 1.492 74 residues pruned to eliminate duplicates Z: 29 26.500 1.995 0.879 0.501 0.929 0.500 CB 1.437 29 residues pruned to eliminate duplicates Z: 36 32.629 2.024 0.795 0.621 0.971 0.743 CA 1.395 36 residues pruned to eliminate duplicates Z: 54 41.297 2.054 0.763 0.555 0.981 0.623 CB 1.514 54 residues pruned to eliminate duplicates Z: 41 36.243 2.030 0.804 0.587 0.975 0.650 CA 1.477 41 residues pruned to eliminate duplicates Z: 84 42.040 2.010 0.707 0.494 0.904 0.566 CA 1.498 84 residues pruned to eliminate duplicates Z: 37 35.601 2.042 0.880 0.595 0.917 0.639 CA 1.539 37 residues pruned to eliminate duplicates Z: 76 41.338 2.018 0.715 0.537 0.920 0.653 CA 1.446 76 residues pruned to eliminate duplicates Z: 55 28.239 1.910 0.756 0.463 0.852 0.537 CB 1.396 55 residues pruned to eliminate duplicates Z: 78 41.282 2.030 0.692 0.492 0.935 0.545 CA 1.478 78 residues pruned to eliminate duplicates Z: 25 26.453 2.014 0.850 0.531 0.958 0.667 CA 1.467 25 residues pruned to eliminate duplicates Z: 49 34.749 1.954 0.755 0.599 0.917 0.729 CB 1.451 49 residues pruned to eliminate duplicates Z: 39 36.752 2.051 0.912 0.618 0.921 0.658 CA 1.477 39 residues pruned to eliminate duplicates Z: 28 25.487 1.993 0.993 0.495 0.889 0.556 CA 1.397 28 residues pruned to eliminate duplicates Z: 55 39.076 2.054 0.742 0.569 0.944 0.574 CB 1.472 55 residues pruned to eliminate duplicates Z: 39 33.978 2.048 0.756 0.613 0.921 0.658 CA 1.495 39 residues pruned to eliminate duplicates Z: 45 37.288 1.966 0.958 0.576 0.977 0.659 CB 1.389 45 residues pruned to eliminate duplicates Z: 39 37.675 2.042 0.859 0.648 0.947 0.711 CA 1.481 39 residues pruned to eliminate duplicates Z: 59 40.234 1.996 0.870 0.515 0.966 0.586 CA 1.444 59 residues pruned to eliminate duplicates Z: 54 38.562 2.016 0.941 0.541 0.943 0.642 CB 1.378 54 residues pruned to eliminate duplicates Z: 43 42.001 2.012 0.980 0.602 0.952 0.690 CA 1.550 43 residues pruned to eliminate duplicates Z: 59 40.717 2.025 0.724 0.569 0.948 0.655 CB 1.511 59 residues pruned to eliminate duplicates Z: 35 26.122 2.088 0.591 0.594 0.882 0.500 CB 1.397 35 residues pruned to eliminate duplicates Z: 39 32.838 2.013 0.977 0.566 0.895 0.605 CB 1.403 39 residues pruned to eliminate duplicates Z: 57 39.726 2.035 0.858 0.556 0.911 0.625 CB 1.460 57 residues pruned to eliminate duplicates Z: 76 47.399 2.054 0.893 0.525 0.920 0.573 CB 1.492 76 residues pruned to eliminate duplicates Z: 37 40.422 2.073 0.984 0.662 0.917 0.667 CB 1.539 37 residues pruned to eliminate duplicates Z: 86 43.760 2.026 0.732 0.582 0.918 0.624 CB 1.362 86 residues pruned to eliminate duplicates Z: 106 54.654 2.033 0.822 0.552 0.943 0.590 CB 1.452 109 residues pruned to eliminate duplicates Z: 20 33.969 1.990 0.978 0.925 1.000 0.842 CB 1.390 20 residues pruned to eliminate duplicates Z: 54 33.549 2.028 0.817 0.563 0.868 0.528 CB 1.355 54 residues pruned to eliminate duplicates Z: 53 38.442 2.057 0.879 0.563 0.923 0.481 CB 1.405 53 residues pruned to eliminate duplicates Z: 63 37.058 2.032 0.831 0.503 0.903 0.516 CB 1.397 63 residues pruned to eliminate duplicates Z: 76 45.210 2.065 0.711 0.607 0.920 0.667 CB 1.451 76 residues pruned to eliminate duplicates Z: 52 33.003 2.010 0.954 0.501 0.863 0.510 CB 1.362 52 residues pruned to eliminate duplicates Z: 18 13.856 2.045 0.500 0.414 0.882 0.471 CB 1.359 18 residues pruned to eliminate duplicates Z: 47 33.082 2.051 0.843 0.496 0.870 0.413 CB 1.490 47 residues pruned to eliminate duplicates Z: 9 12.911 2.057 0.977 0.339 0.875 0.500 CA 1.529 9 residues pruned to eliminate duplicates Z: 55 42.016 2.059 0.859 0.585 0.963 0.630 CB 1.430 55 residues pruned to eliminate duplicates Z: 20 13.601 1.942 0.714 0.400 0.842 0.526 CB 1.237 20 residues pruned to eliminate duplicates Z: 19 11.508 1.878 0.510 0.390 0.833 0.556 CB 1.290 19 residues pruned to eliminate duplicates Z: 26 11.165 1.863 0.387 0.328 0.880 0.440 CB 1.187 26 residues pruned to eliminate duplicates Z: 19 15.661 2.053 0.683 0.464 0.833 0.722 CB 1.330 19 residues pruned to eliminate duplicates Z: 19 14.868 2.050 0.533 0.452 0.889 0.444 CB 1.318 19 residues pruned to eliminate duplicates Z: 76 32.607 1.961 0.652 0.450 0.907 0.520 CB 1.350 76 residues pruned to eliminate duplicates Z: 29 14.291 2.024 0.574 0.335 0.821 0.571 CB 1.237 29 residues pruned to eliminate duplicates Z: 76 45.516 2.023 0.894 0.557 0.893 0.613 CB 1.452 76 residues pruned to eliminate duplicates Z: 48 25.610 2.048 0.498 0.570 0.894 0.660 CB 1.273 48 residues pruned to eliminate duplicates Z: 62 36.111 2.023 0.823 0.525 0.869 0.525 CB 1.408 62 residues pruned to eliminate duplicates Z: 23 14.332 1.912 0.661 0.447 0.909 0.500 CB 1.118 23 residues pruned to eliminate duplicates Z: 13 10.928 1.810 0.611 0.432 0.917 0.583 CB 1.267 13 residues pruned to eliminate duplicates Z: 31 25.234 2.063 0.554 0.657 0.967 0.767 CB 1.285 31 residues pruned to eliminate duplicates Z: 30 14.148 1.895 0.551 0.341 0.862 0.448 CB 1.232 30 residues pruned to eliminate duplicates Z: 31 16.820 1.984 0.680 0.396 0.867 0.600 CB 1.186 31 residues pruned to eliminate duplicates Z: 30 17.731 1.937 0.587 0.485 0.897 0.724 CB 1.212 29 residues pruned to eliminate duplicates Z: 21 20.556 1.918 0.337 0.879 1.000 0.950 CB 1.300 21 residues pruned to eliminate duplicates Z: 22 23.826 2.090 0.585 0.750 0.905 0.762 CB 1.387 22 residues pruned to eliminate duplicates Z: 31 26.185 2.073 0.521 0.660 0.967 0.733 CB 1.352 31 residues pruned to eliminate duplicates Z: 25 30.207 2.090 0.814 0.688 0.958 0.750 CB 1.430 25 residues pruned to eliminate duplicates Z: 26 28.349 2.065 0.731 0.669 0.920 0.680 CB 1.475 26 residues pruned to eliminate duplicates Z: 33 26.659 2.019 0.723 0.610 0.938 0.625 CB 1.302 33 residues pruned to eliminate duplicates Z: 42 26.125 1.989 0.595 0.576 0.902 0.537 CB 1.325 32 residues pruned to eliminate duplicates Z: 19 32.458 2.060 0.856 0.901 1.000 0.833 CB 1.429 19 residues pruned to eliminate duplicates Z: 50 27.616 2.033 0.674 0.540 0.878 0.633 CB 1.270 50 residues pruned to eliminate duplicates Z: 82 44.330 2.015 0.825 0.563 0.901 0.617 CB 1.398 82 residues pruned to eliminate duplicates Z: 20 23.765 2.052 0.655 0.827 0.895 0.842 CB 1.352 20 residues pruned to eliminate duplicates Z: 43 30.578 2.053 0.655 0.593 0.929 0.690 CB 1.368 43 residues pruned to eliminate duplicates Z: 27 26.269 2.062 0.719 0.632 0.923 0.731 CB 1.392 27 residues pruned to eliminate duplicates Z: 26 29.226 2.080 0.726 0.668 0.960 0.840 CB 1.453 26 residues pruned to eliminate duplicates Z: 44 25.978 2.034 0.713 0.532 0.884 0.558 CB 1.247 44 residues pruned to eliminate duplicates Z: 27 25.746 2.029 0.766 0.653 0.923 0.692 CB 1.323 27 residues pruned to eliminate duplicates Z: 25 28.288 2.080 0.772 0.694 0.958 0.792 CB 1.368 25 residues pruned to eliminate duplicates Z: 52 30.625 2.028 0.804 0.573 0.863 0.608 CB 1.267 63 residues pruned to eliminate duplicates Z: 21 28.482 2.071 0.880 0.830 0.950 0.750 CB 1.295 21 residues pruned to eliminate duplicates Z: 36 22.734 1.969 0.688 0.558 0.943 0.600 CB 1.159 36 residues pruned to eliminate duplicates Z: 7 5.293 1.529 0.556 0.405 1.000 0.833 CB 1.004 7 residues pruned to eliminate duplicates Z: 50 31.002 2.028 0.829 0.540 0.939 0.612 CB 1.223 48 residues pruned to eliminate duplicates Z: 6 3.247 1.354 1.164 0.287 0.800 0.600 CA 0.787 6 residues pruned to eliminate duplicates Z: 30 12.576 1.853 0.564 0.368 0.897 0.517 CB 1.035 30 residues pruned to eliminate duplicates Z: 11 7.314 1.783 0.809 0.622 1.000 0.800 CB 0.639 11 residues pruned to eliminate duplicates Z: 11 8.687 1.720 0.817 0.550 0.900 0.600 CB 0.930 11 residues pruned to eliminate duplicates Z: 24 16.293 1.931 0.473 0.440 0.913 0.522 CB 1.391 20 residues pruned to eliminate duplicates Z: 6 4.845 1.638 0.458 0.531 1.000 0.600 CA 0.880 6 residues pruned to eliminate duplicates Z: 28 13.069 1.917 0.554 0.367 0.778 0.556 CB 1.251 29 residues pruned to eliminate duplicates Z: 9 10.434 1.995 0.374 0.586 0.875 0.625 CB 1.416 9 residues pruned to eliminate duplicates Z: 24 14.967 1.907 0.422 0.411 0.913 0.391 CB 1.382 22 residues pruned to eliminate duplicates Z: 8 12.515 2.008 0.449 0.670 1.000 0.714 CB 1.389 8 residues pruned to eliminate duplicates Z: 26 13.001 1.850 0.472 0.345 0.880 0.280 CB 1.284 26 residues pruned to eliminate duplicates Z: 24 12.755 1.857 0.324 0.494 0.870 0.565 CB 1.251 24 residues pruned to eliminate duplicates Z: 25 11.912 1.893 0.228 0.393 0.875 0.542 CB 1.339 25 residues pruned to eliminate duplicates Z: 6 8.737 2.127 0.210 0.468 1.000 1.000 CA 1.569 6 residues pruned to eliminate duplicates Z: 17 11.136 1.985 0.345 0.366 0.812 0.500 CB 1.482 17 residues pruned to eliminate duplicates Z: 21 13.549 1.978 0.346 0.467 0.850 0.550 CB 1.384 21 residues pruned to eliminate duplicates Z: 25 13.679 1.892 0.502 0.366 0.833 0.375 CB 1.361 25 residues pruned to eliminate duplicates Z: 17 12.242 2.029 0.394 0.410 0.875 0.562 CB 1.359 17 residues pruned to eliminate duplicates Z: 29 17.730 1.931 0.729 0.460 0.750 0.464 CB 1.394 25 residues pruned to eliminate duplicates Z: 7 6.589 1.404 1.192 0.682 0.667 0.167 CB 1.109 7 residues pruned to eliminate duplicates Z: 34 13.335 1.855 0.415 0.357 0.818 0.424 CB 1.261 30 residues pruned to eliminate duplicates Z: 6 3.923 1.274 1.039 0.525 0.800 0.600 CB 0.823 Z: 7 5.100 1.919 0.030 0.358 0.833 0.167 CB 1.473 7 residues pruned to eliminate duplicates Z: 14 14.058 1.946 0.518 0.512 0.923 0.538 CB 1.413 14 residues pruned to eliminate duplicates Z: 20 12.183 1.931 0.494 0.423 0.947 0.474 CB 1.108 30 residues pruned to eliminate duplicates Z: 19 11.628 1.941 0.458 0.392 0.889 0.389 CB 1.222 19 residues pruned to eliminate duplicates Z: 18 11.449 1.949 0.586 0.394 0.882 0.471 CB 1.138 18 residues pruned to eliminate duplicates Z: 16 13.082 2.063 0.628 0.372 0.933 0.533 CB 1.235 16 residues pruned to eliminate duplicates Z: 20 10.464 1.903 0.479 0.386 0.842 0.579 CB 1.143 20 residues pruned to eliminate duplicates Z: 19 15.087 1.904 0.677 0.440 1.000 0.389 CB 1.184 19 residues pruned to eliminate duplicates Z: 18 14.106 1.962 0.477 0.480 0.941 0.588 CB 1.280 18 residues pruned to eliminate duplicates Z: 20 17.843 2.092 0.642 0.418 0.947 0.579 CB 1.370 46 residues pruned to eliminate duplicates Z: 6 6.759 1.768 0.403 0.551 1.000 0.400 CB 1.159 6 residues pruned to eliminate duplicates Z: 26 23.369 2.082 0.539 0.484 0.920 0.680 CA 1.611 26 residues pruned to eliminate duplicates Z: 20 11.032 1.830 0.409 0.347 0.842 0.316 CB 1.376 20 residues pruned to eliminate duplicates Z: 53 35.284 2.120 0.488 0.577 0.885 0.615 CB 1.628 53 residues pruned to eliminate duplicates Z: 48 32.930 2.096 0.496 0.568 0.936 0.681 CB 1.532 48 residues pruned to eliminate duplicates Z: 84 40.241 2.064 0.521 0.537 0.892 0.602 CB 1.522 101 residues pruned to eliminate duplicates Z: 35 30.798 2.079 0.525 0.584 0.941 0.618 CA 1.633 35 residues pruned to eliminate duplicates Z: 48 34.470 2.121 0.446 0.580 0.915 0.617 CB 1.658 48 residues pruned to eliminate duplicates Z: 43 33.350 2.099 0.523 0.575 0.929 0.619 CB 1.613 43 residues pruned to eliminate duplicates Z: 52 33.583 2.069 0.473 0.546 0.941 0.627 CB 1.568 52 residues pruned to eliminate duplicates Z: 44 30.520 2.115 0.512 0.526 0.884 0.651 CB 1.605 44 residues pruned to eliminate duplicates Z: 48 36.353 2.148 0.518 0.564 0.936 0.745 CB 1.633 48 residues pruned to eliminate duplicates Z: 82 37.642 2.021 0.534 0.515 0.889 0.580 CB 1.494 82 residues pruned to eliminate duplicates Z: 40 37.620 2.174 0.590 0.581 0.974 0.641 CA 1.654 40 residues pruned to eliminate duplicates Z: 55 31.879 2.078 0.596 0.476 0.870 0.667 CB 1.541 55 residues pruned to eliminate duplicates Z: 41 35.454 2.147 0.610 0.575 0.950 0.650 CB 1.588 41 residues pruned to eliminate duplicates Z: 81 40.991 2.092 0.525 0.558 0.887 0.663 CB 1.530 81 residues pruned to eliminate duplicates Z: 41 31.946 2.113 0.568 0.570 0.900 0.725 CA 1.583 41 residues pruned to eliminate duplicates Z: 35 36.398 2.182 0.570 0.650 0.971 0.676 CA 1.632 35 residues pruned to eliminate duplicates Z: 43 29.803 2.117 0.474 0.541 0.857 0.619 CB 1.652 43 residues pruned to eliminate duplicates Z: 36 32.952 2.092 0.672 0.563 0.914 0.571 CA 1.638 36 residues pruned to eliminate duplicates Z: 49 28.221 1.995 0.666 0.480 0.875 0.542 CB 1.429 49 residues pruned to eliminate duplicates Z: 40 42.475 2.190 0.707 0.625 0.974 0.744 CB 1.660 40 residues pruned to eliminate duplicates Z: 51 33.647 2.053 0.582 0.575 0.940 0.560 CB 1.450 51 residues pruned to eliminate duplicates Z: 58 34.250 2.071 0.553 0.523 0.912 0.667 CB 1.511 58 residues pruned to eliminate duplicates Z: 56 35.446 2.104 0.508 0.533 0.909 0.691 CB 1.604 56 residues pruned to eliminate duplicates Z: 43 38.574 2.112 0.647 0.614 0.976 0.643 CB 1.572 43 residues pruned to eliminate duplicates Z: 47 38.283 2.142 0.679 0.549 0.913 0.609 CB 1.639 47 residues pruned to eliminate duplicates Z: 47 35.011 2.115 0.543 0.558 0.935 0.696 CB 1.598 47 residues pruned to eliminate duplicates Z: 36 31.350 2.095 0.700 0.536 0.914 0.600 CB 1.571 36 residues pruned to eliminate duplicates Z: 48 39.993 2.128 0.689 0.565 0.936 0.617 CB 1.627 48 residues pruned to eliminate duplicates Z: 50 33.834 2.084 0.701 0.532 0.898 0.612 CB 1.471 50 residues pruned to eliminate duplicates Z: 38 24.725 2.075 0.400 0.480 0.865 0.568 CB 1.650 38 residues pruned to eliminate duplicates Z: 45 38.049 2.156 0.654 0.591 0.932 0.659 CB 1.583 45 residues pruned to eliminate duplicates Z: 55 26.995 2.033 0.535 0.437 0.833 0.574 CB 1.508 55 residues pruned to eliminate duplicates Z: 57 34.646 2.050 0.640 0.476 0.929 0.607 CB 1.519 57 residues pruned to eliminate duplicates Z: 71 34.896 2.050 0.490 0.521 0.886 0.557 CB 1.510 71 residues pruned to eliminate duplicates Z: 62 29.918 2.046 0.532 0.476 0.869 0.590 CB 1.441 62 residues pruned to eliminate duplicates Z: 54 39.714 2.122 0.618 0.568 0.943 0.679 CB 1.577 54 residues pruned to eliminate duplicates Z: 16 5.327 1.812 0.126 0.321 0.800 0.400 CB 1.027 16 residues pruned to eliminate duplicates Z: 12 9.786 1.984 0.447 0.338 0.818 0.545 CB 1.499 12 residues pruned to eliminate duplicates Z: 53 36.941 2.124 0.622 0.535 0.904 0.615 CB 1.590 53 residues pruned to eliminate duplicates Z: 28 11.146 1.932 0.411 0.239 0.815 0.481 CB 1.306 28 residues pruned to eliminate duplicates Z: 17 7.383 1.971 0.236 0.297 0.812 0.375 CB 1.169 17 residues pruned to eliminate duplicates Z: 39 19.262 1.953 0.412 0.502 0.842 0.526 CB 1.343 39 residues pruned to eliminate duplicates Z: 61 35.547 2.067 0.623 0.499 0.900 0.517 CB 1.522 61 residues pruned to eliminate duplicates Z: 18 9.957 1.853 0.507 0.281 0.824 0.353 CB 1.344 18 residues pruned to eliminate duplicates Z: 28 24.264 2.030 0.524 0.667 0.889 0.778 CB 1.455 28 residues pruned to eliminate duplicates Z: 31 24.210 1.963 0.408 0.674 0.933 0.733 CA 1.460 31 residues pruned to eliminate duplicates Z: 47 19.695 1.879 0.479 0.462 0.848 0.457 CB 1.281 69 residues pruned to eliminate duplicates Z: 21 11.607 1.942 0.201 0.521 0.850 0.650 CB 1.283 21 residues pruned to eliminate duplicates Z: 47 20.776 1.851 0.427 0.468 0.913 0.587 CB 1.312 47 residues pruned to eliminate duplicates Z: 20 15.318 1.992 0.349 0.592 0.895 0.737 CB 1.338 20 residues pruned to eliminate duplicates Z: 51 23.333 1.882 0.534 0.496 0.880 0.560 CB 1.304 51 residues pruned to eliminate duplicates Z: 61 31.419 1.931 0.503 0.591 0.900 0.667 CB 1.423 68 residues pruned to eliminate duplicates Z: 20 14.921 2.004 0.387 0.528 0.895 0.632 CB 1.340 20 residues pruned to eliminate duplicates Z: 15 18.793 2.005 0.599 0.602 0.929 0.571 N 1.531 15 residues pruned to eliminate duplicates Z: 27 20.683 1.928 0.502 0.570 0.962 0.615 CB 1.361 27 residues pruned to eliminate duplicates Z: 58 35.856 1.930 0.765 0.614 0.930 0.561 CB 1.346 58 residues pruned to eliminate duplicates Z: 60 35.249 1.952 0.783 0.570 0.898 0.593 CB 1.372 60 residues pruned to eliminate duplicates Z: 48 36.273 1.986 0.781 0.662 0.894 0.574 CB 1.441 48 residues pruned to eliminate duplicates Z: 21 23.364 2.080 0.692 0.674 0.850 0.700 CB 1.489 21 residues pruned to eliminate duplicates Z: 24 25.624 2.008 0.920 0.688 0.826 0.522 CB 1.412 24 residues pruned to eliminate duplicates Z: 22 20.374 1.968 0.878 0.515 0.810 0.429 CB 1.464 22 residues pruned to eliminate duplicates Z: 60 33.458 1.922 0.773 0.608 0.864 0.610 CB 1.335 60 residues pruned to eliminate duplicates Z: 37 22.103 1.899 0.694 0.543 0.861 0.472 CB 1.275 37 residues pruned to eliminate duplicates Z: 25 26.330 2.022 0.776 0.697 0.833 0.667 CB 1.500 25 residues pruned to eliminate duplicates Z: 38 22.127 1.912 0.772 0.579 0.784 0.514 CB 1.269 38 residues pruned to eliminate duplicates Z: 57 29.363 1.880 0.637 0.581 0.911 0.500 CB 1.296 57 residues pruned to eliminate duplicates Z: 74 32.976 1.874 0.814 0.557 0.863 0.548 CB 1.245 74 residues pruned to eliminate duplicates Z: 58 31.297 1.904 0.765 0.609 0.877 0.474 CB 1.269 58 residues pruned to eliminate duplicates Z: 11 8.957 1.893 0.627 0.576 0.700 0.300 N 1.221 11 residues pruned to eliminate duplicates Z: 40 24.406 1.894 0.715 0.603 0.846 0.487 CB 1.290 40 residues pruned to eliminate duplicates Z: 7 7.023 1.967 0.886 0.571 1.000 0.500 CB 0.722 7 residues pruned to eliminate duplicates Z: 7 4.611 1.926 0.837 0.524 0.667 0.500 CB 0.779 7 residues pruned to eliminate duplicates Z: 13 8.827 1.835 0.672 0.494 0.833 0.750 CB 1.003 13 residues pruned to eliminate duplicates Z: 15 8.266 1.707 0.719 0.439 0.929 0.500 CB 0.864 15 residues pruned to eliminate duplicates Z: 9 8.824 1.817 0.641 0.505 1.000 1.000 CB 1.041 9 residues pruned to eliminate duplicates Z: 11 9.036 1.787 0.711 0.379 0.900 0.500 CB 1.182 11 residues pruned to eliminate duplicates Z: 41 23.737 2.130 0.670 0.485 0.875 0.500 CB 1.224 41 residues pruned to eliminate duplicates Z: 12 9.323 1.930 0.822 0.495 0.818 0.636 CB 0.982 12 residues pruned to eliminate duplicates Z: 20 11.122 1.779 0.897 0.338 0.789 0.421 CB 1.143 20 residues pruned to eliminate duplicates Z: 38 24.038 2.115 0.739 0.452 0.919 0.568 CB 1.228 38 residues pruned to eliminate duplicates Z: 42 24.173 2.094 0.608 0.492 0.902 0.488 CB 1.252 42 residues pruned to eliminate duplicates Z: 11 10.097 1.931 0.785 0.349 0.800 0.500 CB 1.364 11 residues pruned to eliminate duplicates Z: 12 4.633 1.975 0.669 0.209 0.636 0.273 CB 0.939 12 residues pruned to eliminate duplicates Z: 33 15.214 2.024 0.660 0.353 0.781 0.406 CB 1.201 33 residues pruned to eliminate duplicates Z: 30 18.237 2.190 0.449 0.510 0.759 0.621 CB 1.392 30 residues pruned to eliminate duplicates Z: 9 6.940 2.074 0.842 0.268 0.750 0.250 CB 1.115 9 residues pruned to eliminate duplicates Z: 39 22.359 2.144 0.627 0.493 0.816 0.474 CB 1.284 39 residues pruned to eliminate duplicates Z: 43 20.718 2.099 0.615 0.446 0.857 0.452 CB 1.163 43 residues pruned to eliminate duplicates Z: 30 21.809 2.205 0.705 0.511 0.862 0.517 CB 1.235 30 residues pruned to eliminate duplicates Z: 36 22.529 2.071 0.701 0.483 0.886 0.486 CB 1.242 36 residues pruned to eliminate duplicates Z: 40 23.747 2.104 0.604 0.511 0.897 0.487 CB 1.242 40 residues pruned to eliminate duplicates Z: 41 21.899 2.115 0.644 0.501 0.825 0.575 CB 1.206 41 residues pruned to eliminate duplicates Z: 19 30.006 2.347 0.625 0.654 1.000 0.722 CB 1.606 20 residues pruned to eliminate duplicates Z: 17 29.730 2.238 0.694 0.850 1.000 0.812 CA 1.452 17 residues pruned to eliminate duplicates Z: 17 29.482 2.212 0.893 0.821 1.000 0.750 CA 1.332 17 residues pruned to eliminate duplicates Z: 26 20.868 2.251 0.620 0.512 0.840 0.560 CB 1.345 26 residues pruned to eliminate duplicates Z: 40 25.183 2.146 0.829 0.504 0.846 0.487 CB 1.209 39 residues pruned to eliminate duplicates Z: 16 31.507 2.276 0.959 0.843 0.933 0.467 CA 1.455 17 residues pruned to eliminate duplicates Z: 17 23.162 2.162 0.823 0.807 0.875 0.688 CA 1.284 17 residues pruned to eliminate duplicates Z: 40 26.675 2.153 0.728 0.523 0.872 0.487 CB 1.288 40 residues pruned to eliminate duplicates Z: 18 29.589 2.140 0.891 0.849 0.941 0.647 CA 1.397 16 residues pruned to eliminate duplicates Z: 17 31.242 2.182 0.914 0.861 1.000 0.625 CA 1.374 19 residues pruned to eliminate duplicates Z: 16 35.173 2.275 0.981 0.855 1.000 0.733 CA 1.487 16 residues pruned to eliminate duplicates Z: 19 29.663 2.355 0.518 0.692 1.000 0.667 CA 1.641 19 residues pruned to eliminate duplicates Z: 46 24.876 2.087 0.678 0.451 0.867 0.533 CB 1.285 46 residues pruned to eliminate duplicates Z: 6 9.235 1.828 0.562 0.531 1.000 0.600 CA 1.402 6 residues pruned to eliminate duplicates Z: 7 4.719 1.923 0.412 0.373 0.667 0.333 CB 1.218 7 residues pruned to eliminate duplicates Z: 7 6.641 1.946 0.597 0.426 0.667 0.667 N 1.413 7 residues pruned to eliminate duplicates Z: 10 5.909 1.761 0.445 0.347 0.778 0.667 CB 1.176 9 residues pruned to eliminate duplicates 412 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 6 D: 6 E: 10 F: 17 G: 23 H: 130 I: 29 J: 24 K: 131 L: 9 M: 12 CC for partial structure against native data = 32.48 % ------------------------------------------------------------------------------ Global autotracing cycle 9 Phases from autotracing cycle 5 used as input for final density modification = 0.300, Contrast = 0.604, Connect. = 0.709 for dens.mod. cycle 1 = 0.305, Contrast = 0.706, Connect. = 0.739 for dens.mod. cycle 2 = 0.305, Contrast = 0.846, Connect. = 0.771 for dens.mod. cycle 3 = 0.305, Contrast = 0.862, Connect. = 0.772 for dens.mod. cycle 4 = 0.305, Contrast = 0.878, Connect. = 0.774 for dens.mod. cycle 5 = 0.305, Contrast = 0.881, Connect. = 0.775 for dens.mod. cycle 6 = 0.305, Contrast = 0.886, Connect. = 0.776 for dens.mod. cycle 7 = 0.305, Contrast = 0.886, Connect. = 0.777 for dens.mod. cycle 8 = 0.305, Contrast = 0.887, Connect. = 0.778 for dens.mod. cycle 9 = 0.305, Contrast = 0.885, Connect. = 0.779 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.06 - 4.01 - 3.50 - 3.18 - 2.95 - 2.78 - 2.64 - 2.52 - 2.43 - 2.34 0.752 0.819 0.796 0.752 0.716 0.682 0.659 0.644 0.639 0.612 0.847 0.926 0.905 0.866 0.833 0.806 0.772 0.760 0.754 0.725 N 3627 3624 3658 3622 3676 3561 3648 3824 3376 3482 Estimated mean FOM = 0.708 Pseudo-free CC = 71.57 % Best trace (cycle 5 with CC 33.35%) was saved as ./1zy9-2.3-parrot-noncs/1zy9-2.3-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.9 - Setup, data input and phasing 10.0 - FFTs and peak-searches 28.1 - Sphere of influence 0.8 - Rest of density modification 0.0 - Alpha-helix search 1472.6 - Tripeptide search 12278.2 - Chain tracing 0.0 - NCS analysis 49.6 - B-value refinement for trace 0.5 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 02:35:45 Total time: 13840.89 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 231.96 Used memory is bytes: 73756408