++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:36:38 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: ./1vqy-2.4-parrot-noncs/1vqy-2.4-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vqy-2.4-parrot-noncs/1vqy-2.4-parrot-noncs.ins Phases from ./1vqy-2.4-parrot-noncs/1vqy-2.4-parrot-noncs.phi Native data from ./1vqy-2.4-parrot-noncs/1vqy-2.4-parrot-noncs.hkl Listing output to ./1vqy-2.4-parrot-noncs/1vqy-2.4-parrot-noncs.lst Phases output to ./1vqy-2.4-parrot-noncs/1vqy-2.4-parrot-noncs.phs Poly-Ala trace output to ./1vqy-2.4-parrot-noncs/1vqy-2.4-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 38308 Reflections read from file ./1vqy-2.4-parrot-noncs/1vqy-2.4-parrot-noncs.phi 38308 Reflections read from file ./1vqy-2.4-parrot-noncs/1vqy-2.4-parrot-noncs.hkl 38308 Unique data, highest resolution = 2.400 Angstroms Anisotropic scaling: intensities multiplied by -0.000143h^2 +0.000331k^2 -0.000145l^2 +0.000000kl +0.000000hl +0.000000hk 601 Reflections with d > 2.600 and 0 in range 2.600 > d > 2.400 added Density sharpening factor set to 0.15 Fourier grid = 128 x 256 x 42 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|> = 0.719 = 0.293, Contrast = 0.122, Connect. = 0.552 for dens.mod. cycle 1 = 0.298, Contrast = 0.215, Connect. = 0.554 for dens.mod. cycle 2 = 0.300, Contrast = 0.349, Connect. = 0.637 for dens.mod. cycle 3 = 0.300, Contrast = 0.432, Connect. = 0.680 for dens.mod. cycle 4 = 0.300, Contrast = 0.482, Connect. = 0.702 for dens.mod. cycle 5 = 0.300, Contrast = 0.512, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.530, Connect. = 0.722 for dens.mod. cycle 7 = 0.300, Contrast = 0.541, Connect. = 0.727 for dens.mod. cycle 8 = 0.300, Contrast = 0.549, Connect. = 0.732 for dens.mod. cycle 9 = 0.300, Contrast = 0.554, Connect. = 0.735 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3863 peaks > 0.5 sigma used to seed fragment search Space for about 1077 unique residues taking solvent into account 812 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 5.120 1.744 0.378 0.577 1.000 1.000 CB 0.885 B: 9 5.866 1.609 0.196 0.375 1.000 0.750 N 1.233 C: 15 14.723 1.623 0.881 0.784 0.929 0.571 CB 1.082 D: 8 7.295 1.643 0.685 0.702 0.857 0.714 CB 0.967 E: 14 11.794 1.601 0.307 0.820 1.000 0.769 CA 1.184 14 residues pruned to eliminate duplicates F: 6 5.003 1.532 0.402 0.771 0.600 0.600 C 1.366 G: 9 5.551 1.536 0.271 0.478 0.875 0.625 CB 1.175 H: 14 11.430 1.538 0.574 0.890 1.000 0.923 CB 0.942 I: 11 5.979 1.569 0.626 0.583 0.700 0.700 CA 0.977 J: 10 13.791 1.658 0.596 0.777 1.000 1.000 CA 1.360 K: 12 12.718 1.700 0.991 0.543 0.818 0.636 N 1.328 L: 11 12.217 1.576 0.625 0.806 0.900 0.500 CB 1.283 M: 13 11.027 1.569 0.709 0.760 0.917 0.667 CB 1.027 N: 15 20.037 1.615 1.017 0.891 1.000 0.929 CB 1.182 O: 18 11.633 1.519 0.731 0.756 0.882 0.471 CB 0.968 9 residues pruned to eliminate duplicates P: 10 8.528 1.647 0.764 0.710 0.889 0.667 CB 0.910 10 residues pruned to eliminate duplicates Q: 16 9.063 1.655 0.243 0.562 0.867 0.800 CB 1.236 6 residues pruned to eliminate duplicates R: 12 10.917 1.625 0.567 0.885 1.000 0.727 CB 0.933 S: 15 12.472 1.642 0.447 0.705 0.929 0.857 CB 1.254 T: 15 7.522 1.525 0.459 0.383 0.929 0.429 CB 1.102 U: 10 12.112 1.650 0.513 0.903 1.000 0.889 CB 1.153 10 residues pruned to eliminate duplicates V: 14 8.078 1.554 0.482 0.466 0.923 0.615 CA 1.091 9 residues pruned to eliminate duplicates W: 11 11.123 1.511 0.738 0.840 1.000 0.700 CB 1.000 6 residues pruned to eliminate duplicates 6 0.868 1.329 0.004 0.396 0.600 0.600 CB 0.542 ? X: 13 10.232 1.637 0.512 0.927 1.000 0.917 CB 0.836 11 residues pruned to eliminate duplicates Y: 9 6.616 1.551 0.489 0.561 0.875 0.750 CB 1.091 Z: 8 8.353 1.626 0.762 0.889 0.857 0.857 CB 0.926 Z: 11 10.981 1.533 0.429 0.868 1.000 0.900 CB 1.160 Z: 10 10.448 1.748 0.680 0.910 1.000 0.778 CB 0.841 Z: 10 2.845 1.402 0.488 0.241 0.778 0.667 CB 0.789 5 residues pruned to eliminate duplicates Z: 10 3.406 1.612 0.189 0.216 0.889 0.333 CB 0.931 Z: 8 4.652 1.549 0.441 0.450 0.714 0.714 CB 1.161 Z: 13 11.428 1.589 0.331 0.847 1.000 0.917 CB 1.158 Z: 9 6.735 1.529 0.644 0.779 0.875 0.750 CB 0.847 8 residues pruned to eliminate duplicates Z: 15 17.136 1.593 0.775 0.900 0.929 0.929 CB 1.247 15 residues pruned to eliminate duplicates Z: 8 8.644 1.576 0.594 0.768 1.000 0.857 CB 1.026 Z: 12 11.119 1.571 0.698 0.887 1.000 0.636 CB 0.906 Z: 14 8.936 1.583 0.879 0.389 0.769 0.385 O 1.219 10 residues pruned to eliminate duplicates Z: 9 8.547 1.544 0.360 0.773 0.875 0.500 CB 1.291 Z: 14 14.589 1.639 0.456 0.850 1.000 0.769 CB 1.256 14 residues pruned to eliminate duplicates Z: 13 15.627 1.577 0.674 0.877 1.000 0.917 CA 1.240 13 residues pruned to eliminate duplicates Z: 7 3.469 1.289 1.177 0.393 0.667 0.333 CA 0.848 Z: 9 6.561 1.430 0.727 0.836 1.000 0.500 CB 0.703 9 residues pruned to eliminate duplicates Z: 12 11.340 1.509 0.471 0.798 1.000 0.636 CB 1.187 11 residues pruned to eliminate duplicates Z: 8 8.358 1.588 0.485 0.496 1.000 0.714 CA 1.345 Z: 12 12.260 1.640 0.867 0.902 0.909 0.818 CB 0.948 8 residues pruned to eliminate duplicates Z: 7 6.811 1.717 0.263 0.408 1.000 0.667 N 1.412 Z: 12 8.620 1.642 0.351 0.579 0.909 0.818 CA 1.195 6 residues pruned to eliminate duplicates Z: 7 4.758 1.447 0.315 0.624 0.833 0.667 N 1.089 Z: 12 10.664 1.658 0.886 0.833 1.000 0.818 CB 0.771 10 residues pruned to eliminate duplicates Z: 9 7.565 1.474 0.334 0.814 1.000 0.750 CB 1.036 Z: 14 13.412 1.484 0.728 0.885 1.000 0.769 CB 1.048 15 residues pruned to eliminate duplicates Z: 14 11.793 1.606 0.492 0.850 1.000 0.769 CB 1.011 12 residues pruned to eliminate duplicates Z: 14 8.464 1.562 0.492 0.496 0.846 0.538 CB 1.196 Z: 12 10.417 1.625 0.552 0.852 1.000 0.909 CB 0.921 12 residues pruned to eliminate duplicates Z: 7 3.077 1.424 0.177 0.483 0.833 0.667 CB 0.915 Z: 7 6.214 1.486 0.508 0.754 1.000 0.500 CB 0.903 Z: 13 8.609 1.587 0.578 0.592 0.917 0.750 CB 0.992 Z: 13 9.191 1.559 0.338 0.913 1.000 1.000 CB 0.900 13 residues pruned to eliminate duplicates Z: 12 3.901 1.381 0.189 0.370 0.909 0.636 CB 0.906 Z: 7 3.959 1.274 0.392 0.588 0.833 0.500 CA 1.005 Z: 12 13.852 1.578 0.870 0.820 0.818 0.545 CB 1.311 12 residues pruned to eliminate duplicates Z: 7 5.527 1.702 -0.059 0.862 1.000 0.833 CB 1.035 Z: 8 11.532 1.629 0.656 0.798 1.000 0.857 CB 1.245 8 residues pruned to eliminate duplicates Z: 11 8.178 1.643 0.327 0.880 1.000 0.700 CB 0.859 11 residues pruned to eliminate duplicates 6 0.627 1.390 -0.095 0.473 0.800 0.600 CB 0.287 ? Z: 6 3.448 1.304 0.681 0.495 0.800 0.600 O 0.884 Z: 15 8.570 1.506 0.411 0.609 0.929 0.571 CB 1.046 Z: 6 6.032 1.651 0.679 0.498 0.800 0.600 CA 1.219 6 residues pruned to eliminate duplicates Z: 11 6.461 1.391 0.687 0.710 0.800 0.400 CB 0.899 7 residues pruned to eliminate duplicates Z: 12 16.169 1.741 0.510 0.896 1.000 0.909 CA 1.328 14 residues pruned to eliminate duplicates Z: 12 8.205 1.462 0.753 0.626 0.909 0.545 CB 0.943 11 residues pruned to eliminate duplicates Z: 6 3.917 1.458 0.371 0.753 0.800 0.600 CA 0.874 Z: 7 5.326 1.493 0.522 0.689 0.667 0.500 CA 1.206 Z: 7 4.925 1.570 0.656 0.320 0.833 0.500 N 1.132 7 1.994 1.328 0.119 0.503 0.667 0.667 CB 0.820 ? Z: 7 4.598 1.563 0.549 0.555 0.667 0.500 CB 1.102 Z: 28 11.834 1.490 0.650 0.488 0.889 0.741 CB 1.055 30 residues pruned to eliminate duplicates Z: 20 10.743 1.544 0.551 0.741 0.895 0.684 CB 0.927 19 residues pruned to eliminate duplicates Z: 8 3.994 1.323 0.048 0.845 1.000 0.571 N 0.810 Z: 28 14.942 1.570 0.609 0.702 0.926 0.852 CB 1.023 27 residues pruned to eliminate duplicates Z: 17 7.049 1.597 0.424 0.445 0.812 0.562 CB 1.009 16 residues pruned to eliminate duplicates 7 1.908 1.170 0.432 0.285 0.667 0.500 N 0.889 ? Z: 6 4.949 1.497 0.413 0.475 0.800 0.800 O 1.341 Z: 15 9.970 1.552 0.317 0.570 0.929 0.643 CA 1.312 13 residues pruned to eliminate duplicates Z: 15 9.261 1.588 0.528 0.759 0.786 0.571 CB 1.031 9 residues pruned to eliminate duplicates Z: 10 12.157 1.732 0.775 0.896 1.000 0.889 CB 0.944 10 residues pruned to eliminate duplicates Z: 22 13.093 1.507 0.471 0.808 0.905 0.619 CB 1.089 22 residues pruned to eliminate duplicates Z: 9 8.497 1.540 0.548 0.549 1.000 0.625 CA 1.202 8 residues pruned to eliminate duplicates Z: 13 9.640 1.453 0.554 0.853 0.917 0.833 CB 0.994 13 residues pruned to eliminate duplicates Z: 11 9.172 1.507 0.920 0.497 1.000 0.800 CB 1.005 Z: 15 8.110 1.591 0.457 0.775 0.786 0.500 CB 0.934 15 residues pruned to eliminate duplicates Z: 6 6.713 1.534 0.599 0.762 0.800 0.400 CB 1.212 6 residues pruned to eliminate duplicates Z: 15 7.211 1.502 0.441 0.512 1.000 0.571 CA 0.880 14 residues pruned to eliminate duplicates Z: 14 15.424 1.628 0.857 0.892 1.000 0.923 CB 1.017 14 residues pruned to eliminate duplicates Z: 7 6.662 1.628 0.530 0.589 0.833 0.667 CB 1.203 Z: 13 12.904 1.530 0.873 0.853 1.000 0.833 CB 0.961 13 residues pruned to eliminate duplicates Z: 9 6.172 1.373 0.192 0.882 1.000 0.750 CA 0.964 Z: 9 12.050 1.651 0.675 0.801 1.000 0.625 CB 1.184 11 residues pruned to eliminate duplicates Z: 15 9.605 1.591 0.421 0.806 0.857 0.571 CB 1.014 15 residues pruned to eliminate duplicates Z: 6 3.034 1.412 -0.115 0.864 1.000 0.800 CB 0.796 Z: 8 11.872 1.723 1.041 0.771 0.857 0.857 CB 1.171 6 1.690 1.306 0.592 0.293 0.600 0.400 CB 0.764 ? Z: 11 9.959 1.559 0.414 0.707 1.000 0.700 CA 1.184 11 residues pruned to eliminate duplicates Z: 6 4.875 1.502 0.150 0.788 1.000 0.400 CB 0.980 Z: 8 11.842 1.530 0.868 0.849 1.000 1.000 CA 1.161 8 residues pruned to eliminate duplicates Z: 33 12.258 1.595 0.512 0.519 0.812 0.500 CB 1.085 40 residues pruned to eliminate duplicates Z: 8 4.134 1.314 0.363 0.845 1.000 0.571 CA 0.649 Z: 9 2.305 1.375 0.124 0.292 0.750 0.375 CB 0.889 Z: 13 7.153 1.462 0.285 0.766 0.917 0.833 CB 0.948 13 residues pruned to eliminate duplicates Z: 10 6.786 1.385 0.456 0.718 0.889 0.778 CB 1.036 7 residues pruned to eliminate duplicates Z: 14 12.539 1.542 0.568 0.883 1.000 0.923 CB 1.040 12 residues pruned to eliminate duplicates Z: 6 6.718 1.311 0.974 0.840 0.800 0.600 N 1.083 Z: 7 5.259 1.521 0.758 0.740 0.833 0.667 CB 0.777 7 residues pruned to eliminate duplicates Z: 20 10.493 1.566 0.607 0.499 0.947 0.684 CB 1.010 20 residues pruned to eliminate duplicates Z: 14 11.662 1.512 0.954 0.808 0.923 0.538 CB 0.907 14 residues pruned to eliminate duplicates Z: 14 12.038 1.528 0.712 0.798 0.923 0.769 CB 1.065 14 residues pruned to eliminate duplicates Z: 13 11.924 1.571 0.678 0.786 0.917 0.667 CB 1.108 13 residues pruned to eliminate duplicates Z: 8 4.024 1.509 0.089 0.466 0.857 0.571 CB 1.118 7 residues pruned to eliminate duplicates Z: 11 10.555 1.503 0.613 0.767 1.000 0.600 CB 1.086 Z: 10 7.527 1.564 0.264 0.809 0.889 0.556 CB 1.090 9 residues pruned to eliminate duplicates Z: 8 4.641 1.582 0.984 0.276 0.714 0.714 CB 1.009 Z: 9 5.477 1.440 0.551 0.485 0.875 0.625 CA 1.006 Z: 7 4.092 1.430 0.284 0.515 1.000 0.667 O 0.896 Z: 15 16.557 1.606 0.867 0.818 0.929 0.857 CB 1.206 15 residues pruned to eliminate duplicates Z: 9 3.108 1.257 0.718 0.300 0.750 0.500 CA 0.848 Z: 6 4.727 1.347 0.464 0.697 0.800 0.800 C 1.119 Z: 9 10.711 1.556 0.680 0.856 1.000 0.625 CB 1.068 Z: 11 3.990 1.488 -0.005 0.782 0.900 0.800 CB 0.738 11 residues pruned to eliminate duplicates Z: 16 8.327 1.439 0.472 0.525 0.933 0.600 CB 1.061 16 residues pruned to eliminate duplicates Z: 6 4.194 1.326 0.799 0.480 0.800 0.600 N 1.003 6 residues pruned to eliminate duplicates Z: 15 9.518 1.643 0.602 0.561 0.857 0.714 CB 1.063 14 residues pruned to eliminate duplicates 6 1.374 1.204 -0.046 0.427 0.800 0.400 N 0.721 ? Z: 13 11.661 1.591 0.582 0.911 1.000 0.917 CB 0.948 13 residues pruned to eliminate duplicates Z: 11 6.881 1.492 0.717 0.478 0.800 0.500 CB 1.085 8 residues pruned to eliminate duplicates Z: 6 4.534 1.432 0.296 0.740 1.000 0.600 CA 0.881 Z: 11 3.534 1.424 0.173 0.620 0.800 0.600 CB 0.746 Z: 8 5.685 1.450 1.045 0.494 0.714 0.571 CA 1.020 8 residues pruned to eliminate duplicates Z: 8 5.199 1.573 0.076 0.616 1.000 0.714 CB 1.040 8 residues pruned to eliminate duplicates Z: 10 4.993 1.493 0.344 0.530 0.889 0.667 N 0.907 10 residues pruned to eliminate duplicates Z: 13 9.874 1.568 0.392 0.914 1.000 1.000 CB 0.923 13 residues pruned to eliminate duplicates Z: 12 11.256 1.521 0.675 0.777 0.909 0.818 CA 1.147 12 residues pruned to eliminate duplicates Z: 6 3.214 1.415 0.397 0.703 1.000 1.000 CB 0.604 Z: 9 10.283 1.572 0.701 0.787 0.875 0.625 CB 1.208 9 residues pruned to eliminate duplicates Z: 8 4.827 1.618 0.628 0.777 1.000 0.714 CB 0.543 8 residues pruned to eliminate duplicates Z: 8 2.411 1.389 0.753 0.335 0.857 0.429 CB 0.523 Z: 10 14.492 1.810 0.769 0.699 0.889 0.778 CB 1.416 11 residues pruned to eliminate duplicates Z: 15 10.939 1.495 0.665 0.526 0.929 0.571 CB 1.232 11 residues pruned to eliminate duplicates Z: 9 8.698 1.572 0.854 0.870 1.000 0.750 CB 0.770 11 residues pruned to eliminate duplicates Z: 6 3.667 1.458 0.488 0.509 0.800 0.600 CB 0.937 Z: 6 3.246 1.227 0.280 0.783 0.800 0.800 C 0.900 Z: 6 2.792 1.450 0.166 0.283 0.800 0.600 C 1.179 Z: 15 15.487 1.568 0.791 0.904 1.000 0.714 CB 1.049 15 residues pruned to eliminate duplicates Z: 13 13.900 1.552 0.926 0.929 1.000 1.000 CB 0.939 13 residues pruned to eliminate duplicates Z: 14 10.913 1.469 0.371 0.833 0.923 0.769 CB 1.221 18 residues pruned to eliminate duplicates Z: 8 9.580 1.622 0.695 0.874 1.000 0.429 CB 0.958 8 residues pruned to eliminate duplicates Z: 24 13.370 1.453 0.546 0.785 0.913 0.609 CB 1.058 19 residues pruned to eliminate duplicates Z: 13 9.986 1.492 0.657 0.836 1.000 0.583 CB 0.873 Z: 14 14.468 1.559 0.739 0.911 1.000 0.615 CB 1.049 27 residues pruned to eliminate duplicates Z: 11 8.890 1.462 0.485 0.882 1.000 0.600 CB 0.938 10 residues pruned to eliminate duplicates 7 0.884 1.382 0.230 0.134 0.333 0.167 CB 1.004 ? Z: 15 11.342 1.526 0.405 0.916 1.000 0.929 CB 0.999 15 residues pruned to eliminate duplicates Z: 9 3.567 1.478 0.104 0.476 1.000 0.500 CB 0.792 Z: 8 6.953 1.511 0.919 0.678 0.714 0.714 CB 1.077 Z: 13 8.690 1.642 0.300 0.688 0.833 0.833 CB 1.187 13 residues pruned to eliminate duplicates Z: 6 2.270 1.411 0.461 0.299 0.600 0.600 CA 1.027 Z: 13 7.925 1.596 0.302 0.916 1.000 1.000 CB 0.778 12 residues pruned to eliminate duplicates Z: 10 2.847 1.445 0.328 0.332 0.667 0.333 CB 0.891 9 residues pruned to eliminate duplicates Z: 8 4.187 1.553 0.371 0.486 0.857 0.857 CB 0.879 8 residues pruned to eliminate duplicates Z: 24 12.513 1.525 0.707 0.554 0.870 0.652 CB 1.094 18 residues pruned to eliminate duplicates Z: 6 3.909 1.491 1.062 0.300 0.800 0.600 CB 0.889 Z: 26 7.526 1.431 0.584 0.377 0.680 0.320 N 1.114 Z: 12 3.703 1.537 0.587 0.364 0.727 0.545 CB 0.728 Z: 12 10.973 1.667 0.746 0.822 1.000 0.818 CB 0.860 12 residues pruned to eliminate duplicates Z: 14 8.293 1.564 0.516 0.843 0.846 0.692 CB 0.854 14 residues pruned to eliminate duplicates Z: 14 11.848 1.478 0.626 0.763 0.923 0.538 CA 1.174 14 residues pruned to eliminate duplicates Z: 6 3.132 1.360 0.701 0.258 0.800 0.400 CB 0.999 Z: 6 4.736 1.499 0.392 0.485 1.000 0.600 CB 1.030 5 residues pruned to eliminate duplicates Z: 11 5.941 1.375 0.331 0.718 0.800 0.500 N 1.054 11 residues pruned to eliminate duplicates Z: 11 4.408 1.415 0.556 0.782 1.000 0.700 CB 0.494 Z: 12 5.436 1.371 0.424 0.380 0.818 0.455 C 1.166 Z: 6 3.024 1.453 0.519 0.410 0.600 0.400 CB 1.123 Z: 8 4.417 1.332 0.257 0.800 0.857 0.714 CB 0.895 8 residues pruned to eliminate duplicates Z: 14 11.841 1.563 0.513 0.862 1.000 0.615 CB 1.020 14 residues pruned to eliminate duplicates Z: 6 2.133 1.238 0.954 0.454 0.600 0.600 N 0.689 Z: 9 5.458 1.392 0.583 0.851 0.875 0.625 CB 0.741 7 residues pruned to eliminate duplicates Z: 10 2.329 1.377 0.339 0.386 0.556 0.333 CA 0.855 Z: 12 6.841 1.555 0.454 0.337 1.000 0.636 CB 1.090 12 residues pruned to eliminate duplicates Z: 7 2.886 1.406 0.457 0.456 0.833 0.500 CB 0.722 Z: 10 7.676 1.451 0.350 0.736 1.000 0.556 O 1.057 10 residues pruned to eliminate duplicates Z: 10 7.634 1.453 0.528 0.908 1.000 0.889 CB 0.814 10 residues pruned to eliminate duplicates Z: 15 10.297 1.622 0.520 0.566 0.786 0.643 CA 1.333 15 residues pruned to eliminate duplicates Z: 11 2.069 1.154 0.487 0.214 0.800 0.300 CB 0.667 Z: 9 5.818 1.262 0.423 0.766 1.000 0.750 CA 0.905 Z: 14 13.779 1.585 1.019 0.821 0.846 0.385 CB 1.068 14 residues pruned to eliminate duplicates 6 1.458 1.498 -0.343 0.296 0.800 0.400 CB 1.041 ? Z: 13 10.637 1.587 0.651 0.900 1.000 0.583 CB 0.837 13 residues pruned to eliminate duplicates Z: 9 3.496 1.190 0.699 0.386 0.875 0.375 CB 0.788 16 residues pruned to eliminate duplicates Z: 6 2.948 1.334 1.045 0.367 0.800 0.600 CB 0.697 Z: 7 4.879 1.440 0.442 0.592 0.833 0.500 CB 1.054 7 residues pruned to eliminate duplicates Z: 9 7.591 1.448 0.737 0.783 0.875 0.875 CA 0.950 9 residues pruned to eliminate duplicates Z: 19 8.877 1.497 0.719 0.461 0.889 0.556 CB 0.952 26 residues pruned to eliminate duplicates Z: 7 3.934 1.319 0.466 0.454 1.000 0.500 CB 0.870 7 residues pruned to eliminate duplicates Z: 6 3.595 1.202 0.798 0.537 0.800 0.400 N 0.897 6 residues pruned to eliminate duplicates Z: 29 12.743 1.554 0.503 0.525 0.857 0.536 CB 1.173 33 residues pruned to eliminate duplicates Z: 12 7.795 1.480 0.672 0.781 1.000 0.545 CB 0.742 11 residues pruned to eliminate duplicates Z: 11 11.331 1.576 0.561 0.817 1.000 0.700 CA 1.106 15 residues pruned to eliminate duplicates Z: 19 12.184 1.627 0.616 0.488 0.944 0.722 CB 1.170 19 residues pruned to eliminate duplicates Z: 7 2.465 1.455 0.453 0.250 0.667 0.500 CB 0.952 Z: 16 8.528 1.552 0.613 0.815 0.733 0.333 CB 0.912 16 residues pruned to eliminate duplicates Z: 14 10.235 1.530 0.372 0.910 1.000 1.000 CB 0.959 14 residues pruned to eliminate duplicates Z: 6 5.756 1.453 0.590 0.774 0.800 0.400 CA 1.093 Z: 6 2.191 1.280 0.596 0.351 0.800 0.400 CB 0.705 6 residues pruned to eliminate duplicates Z: 9 15.083 1.682 0.873 0.807 1.000 1.000 CA 1.295 9 residues pruned to eliminate duplicates Z: 11 6.414 1.319 0.320 0.798 1.000 0.500 CB 0.898 11 residues pruned to eliminate duplicates Z: 8 10.812 1.657 0.418 0.837 1.000 1.000 N 1.301 8 residues pruned to eliminate duplicates Z: 10 3.504 1.391 0.474 0.279 0.778 0.556 CB 0.940 Z: 11 9.456 1.686 0.542 0.842 1.000 0.700 CB 0.857 11 residues pruned to eliminate duplicates Z: 7 2.666 1.253 0.029 0.364 1.000 0.500 CA 0.977 Z: 13 8.305 1.506 0.583 0.611 0.833 0.583 CB 1.086 8 residues pruned to eliminate duplicates Z: 6 3.180 1.434 0.199 0.403 0.800 0.600 CB 1.145 6 residues pruned to eliminate duplicates Z: 8 2.030 1.536 0.336 0.428 0.714 0.429 CB 0.564 Z: 7 2.874 1.341 -0.081 0.832 1.000 1.000 CB 0.715 7 residues pruned to eliminate duplicates Z: 12 9.874 1.519 0.644 0.873 0.909 0.727 CB 0.955 12 residues pruned to eliminate duplicates Z: 9 10.965 1.400 0.797 0.817 1.000 0.875 CA 1.170 Z: 7 6.950 1.561 0.396 0.734 0.833 0.667 N 1.266 7 residues pruned to eliminate duplicates Z: 15 10.201 1.434 0.586 0.764 0.857 0.571 CB 1.106 15 residues pruned to eliminate duplicates Z: 9 4.785 1.520 0.311 0.462 0.750 0.625 CB 1.177 9 residues pruned to eliminate duplicates Z: 7 5.291 1.201 0.697 0.883 1.000 1.000 CB 0.767 Z: 10 6.637 1.291 0.708 0.768 0.889 0.444 N 0.890 Z: 17 10.037 1.541 0.472 0.583 1.000 0.812 CA 1.021 25 residues pruned to eliminate duplicates Z: 6 3.865 1.134 0.691 0.661 1.000 0.600 O 0.777 Z: 15 8.320 1.610 0.161 0.555 1.000 0.786 CB 1.127 15 residues pruned to eliminate duplicates Z: 13 6.025 1.620 0.782 0.490 0.750 0.583 N 0.812 13 residues pruned to eliminate duplicates Z: 8 5.772 1.575 0.237 0.834 1.000 0.714 CB 0.839 8 residues pruned to eliminate duplicates Z: 6 4.284 1.531 0.589 0.675 1.000 0.800 CA 0.670 Z: 6 2.479 1.518 -0.021 0.666 0.800 0.400 CA 0.800 6 residues pruned to eliminate duplicates Z: 6 2.348 1.197 0.485 0.492 0.800 0.600 N 0.744 Z: 7 7.000 1.649 0.631 0.749 0.833 0.833 CB 1.020 Z: 13 9.865 1.527 0.725 0.598 0.917 0.750 N 1.073 15 residues pruned to eliminate duplicates Z: 6 2.386 1.334 0.218 0.255 0.800 0.400 C 1.087 Z: 8 8.980 1.455 0.406 0.753 1.000 0.571 CA 1.324 8 residues pruned to eliminate duplicates Z: 7 3.110 1.145 1.009 0.248 0.833 0.667 N 0.885 Z: 9 3.667 1.178 0.301 0.777 0.875 0.625 CB 0.757 Z: 12 7.652 1.552 0.271 0.687 0.909 0.727 CB 1.083 13 residues pruned to eliminate duplicates Z: 9 9.913 1.511 0.515 0.850 1.000 0.625 CB 1.134 9 residues pruned to eliminate duplicates Z: 6 3.861 1.410 0.773 0.706 0.800 0.800 CB 0.716 Z: 11 6.016 1.441 0.259 0.804 1.000 0.600 CB 0.804 11 residues pruned to eliminate duplicates Z: 10 7.005 1.338 0.352 0.871 1.000 0.778 CB 0.942 11 residues pruned to eliminate duplicates 8 1.869 1.328 0.187 0.224 0.714 0.571 N 0.866 ? Z: 7 5.602 1.475 0.372 0.623 1.000 0.833 CA 1.007 Z: 8 6.785 1.417 0.566 0.679 1.000 0.714 N 0.980 9 residues pruned to eliminate duplicates Z: 7 2.842 1.342 0.605 0.307 0.667 0.500 CB 1.001 Z: 6 3.123 1.406 0.461 0.430 0.600 0.600 N 1.218 6 residues pruned to eliminate duplicates Z: 8 5.542 1.517 0.662 0.568 0.714 0.571 N 1.089 7 residues pruned to eliminate duplicates Z: 8 6.546 1.364 0.690 0.631 0.857 0.714 CA 1.107 8 residues pruned to eliminate duplicates Z: 15 5.852 1.455 0.541 0.521 0.929 0.429 CB 0.735 13 residues pruned to eliminate duplicates Z: 8 7.509 1.512 0.415 0.853 1.000 1.000 CA 0.981 8 residues pruned to eliminate duplicates Z: 28 16.178 1.583 0.645 0.676 0.963 0.852 CB 1.056 16 residues pruned to eliminate duplicates Z: 7 2.780 1.349 0.225 0.320 0.833 0.333 CA 1.005 3 residues pruned to eliminate duplicates Z: 8 2.311 1.147 0.566 0.372 0.714 0.571 CB 0.781 Z: 6 2.040 1.361 0.391 0.402 0.600 0.400 CB 0.890 6 1.951 1.385 -0.010 0.531 0.800 0.600 CB 0.772 ? Z: 15 8.472 1.460 0.314 0.670 0.929 0.571 CB 1.087 15 residues pruned to eliminate duplicates Z: 10 2.436 1.361 0.035 0.666 0.556 0.444 N 0.890 10 residues pruned to eliminate duplicates Z: 12 9.598 1.508 0.552 0.818 1.000 0.909 CB 0.938 12 residues pruned to eliminate duplicates Z: 6 2.838 1.453 0.413 0.719 0.800 0.400 CB 0.634 Z: 7 4.064 1.553 0.102 0.540 1.000 0.500 N 0.933 Z: 8 3.141 1.220 0.243 0.480 1.000 0.571 N 0.799 Z: 12 6.558 1.561 0.627 0.528 0.909 0.636 CB 0.833 12 residues pruned to eliminate duplicates Z: 18 8.878 1.555 0.377 0.474 0.824 0.471 CB 1.254 18 residues pruned to eliminate duplicates Z: 9 8.029 1.378 0.955 0.706 0.875 0.500 CB 0.999 Z: 7 6.309 1.565 0.461 0.350 1.000 0.833 CB 1.325 Z: 13 4.938 1.443 0.276 0.850 1.000 0.667 CB 0.573 7 residues pruned to eliminate duplicates Z: 8 4.112 1.509 1.021 0.524 0.857 0.571 CB 0.581 Z: 14 5.373 1.422 0.106 0.361 0.923 0.538 N 1.192 24 residues pruned to eliminate duplicates Z: 31 15.623 1.558 0.502 0.635 0.933 0.767 CB 1.150 31 residues pruned to eliminate duplicates 7 1.863 1.177 0.493 0.289 0.667 0.500 CA 0.823 ? Z: 8 5.150 1.491 0.221 0.683 0.857 0.429 CB 1.055 Z: 9 5.068 1.383 0.642 0.714 0.750 0.625 CB 0.866 9 residues pruned to eliminate duplicates Z: 6 6.218 1.601 0.742 0.746 0.800 0.600 CA 1.000 Z: 15 9.014 1.472 0.517 0.720 0.857 0.571 CB 1.031 15 residues pruned to eliminate duplicates Z: 15 10.154 1.478 0.691 0.785 0.929 0.500 CB 0.910 15 residues pruned to eliminate duplicates Z: 6 2.886 1.385 0.560 0.405 0.800 0.600 CB 0.825 Z: 8 4.985 1.520 0.176 0.466 1.000 0.714 N 1.091 9 residues pruned to eliminate duplicates Z: 8 6.588 1.553 0.106 0.737 1.000 1.000 CB 1.172 8 residues pruned to eliminate duplicates Z: 13 7.943 1.463 0.451 0.529 1.000 0.500 N 1.050 13 residues pruned to eliminate duplicates Z: 8 7.454 1.527 0.274 0.842 1.000 0.857 CB 1.080 8 residues pruned to eliminate duplicates Z: 14 12.273 1.503 0.853 0.878 0.923 0.692 CB 0.960 14 residues pruned to eliminate duplicates Z: 6 3.853 1.567 0.172 0.845 0.800 0.400 CB 0.872 6 1.518 1.295 0.145 0.487 0.800 0.800 CB 0.580 ? Z: 11 6.558 1.479 0.475 0.780 1.000 0.500 CB 0.743 11 residues pruned to eliminate duplicates Z: 17 5.578 1.275 0.580 0.689 0.812 0.562 CB 0.717 12 residues pruned to eliminate duplicates Z: 9 4.205 1.251 1.010 0.322 0.750 0.500 CB 0.959 Z: 14 8.744 1.478 0.765 0.730 0.769 0.692 CA 0.982 9 residues pruned to eliminate duplicates Z: 20 13.208 1.491 0.587 0.825 0.842 0.421 CB 1.149 20 residues pruned to eliminate duplicates Z: 13 9.182 1.470 0.572 0.734 1.000 0.667 CB 0.929 14 residues pruned to eliminate duplicates Z: 6 3.145 1.130 0.629 0.630 1.000 0.400 N 0.676 8 1.405 1.112 0.115 0.408 0.714 0.571 C 0.660 ? Z: 11 5.882 1.290 0.601 0.367 1.000 0.500 CA 1.038 14 residues pruned to eliminate duplicates Z: 10 6.842 1.576 0.322 0.771 0.889 0.333 CB 0.969 10 residues pruned to eliminate duplicates Z: 7 4.155 1.248 0.295 0.505 1.000 0.833 N 1.044 Z: 6 4.054 1.449 0.272 0.837 1.000 1.000 CB 0.736 6 residues pruned to eliminate duplicates Z: 10 8.289 1.607 0.459 0.754 1.000 0.556 CB 0.940 10 residues pruned to eliminate duplicates Z: 8 4.123 1.393 0.483 0.470 1.000 0.571 CB 0.778 8 residues pruned to eliminate duplicates Z: 7 2.952 1.519 0.237 0.188 0.833 0.333 CA 1.118 Z: 6 5.465 1.666 0.386 0.604 0.800 0.600 CA 1.199 Z: 9 6.878 1.456 0.344 0.895 0.875 0.625 CB 1.018 9 residues pruned to eliminate duplicates Z: 12 2.325 1.365 0.382 0.107 0.636 0.182 CB 0.962 Z: 26 7.504 1.448 0.302 0.518 0.920 0.520 CB 0.850 33 residues pruned to eliminate duplicates Z: 6 3.522 0.973 0.606 0.805 1.000 0.800 N 0.773 Z: 11 11.108 1.582 0.440 0.893 1.000 0.800 CA 1.107 17 residues pruned to eliminate duplicates Z: 6 2.793 1.451 0.327 0.455 1.000 0.600 CB 0.679 Z: 9 5.317 1.388 0.964 0.711 0.750 0.375 CB 0.759 9 residues pruned to eliminate duplicates Z: 9 4.589 1.427 0.133 0.655 0.875 0.750 CB 0.993 9 residues pruned to eliminate duplicates Z: 6 8.013 1.578 0.633 0.774 1.000 1.000 CA 1.091 6 residues pruned to eliminate duplicates Z: 16 4.573 1.564 0.186 0.326 0.867 0.533 CB 0.890 9 residues pruned to eliminate duplicates Z: 7 5.940 1.429 0.715 0.621 0.833 0.500 N 1.059 4 residues pruned to eliminate duplicates 7 1.976 1.405 0.105 0.370 0.667 0.333 CB 0.896 ? Z: 10 8.173 1.483 0.453 0.811 1.000 0.667 CB 0.964 10 residues pruned to eliminate duplicates Z: 6 5.648 1.627 0.067 0.866 1.000 1.000 CB 1.065 6 residues pruned to eliminate duplicates Z: 7 4.410 1.365 0.274 0.502 1.000 0.667 N 1.033 Z: 8 4.905 1.588 0.758 0.331 0.857 0.857 CB 0.932 Z: 6 2.952 1.358 0.777 0.478 0.800 0.600 CA 0.699 Z: 14 11.590 1.532 0.621 0.860 1.000 0.769 CB 0.952 14 residues pruned to eliminate duplicates Z: 7 2.646 1.393 0.558 0.250 0.833 0.500 CB 0.797 Z: 16 7.491 1.505 0.738 0.596 0.800 0.733 CB 0.843 15 residues pruned to eliminate duplicates Z: 7 2.733 1.472 0.310 0.121 0.833 0.333 N 1.118 7 residues pruned to eliminate duplicates 6 1.339 1.162 0.405 0.424 0.600 0.600 CB 0.661 ? Z: 7 3.007 1.381 0.371 0.382 1.000 0.833 CA 0.736 Z: 7 3.190 1.394 0.245 0.621 0.667 0.500 CB 1.005 8 residues pruned to eliminate duplicates Z: 9 2.680 1.316 0.307 0.342 0.750 0.375 CB 0.872 Z: 9 5.681 1.464 0.233 0.879 0.875 0.875 CB 0.922 11 residues pruned to eliminate duplicates Z: 7 3.336 1.289 0.133 0.621 0.833 0.833 N 0.998 7 residues pruned to eliminate duplicates Z: 8 6.013 1.524 0.516 0.429 0.857 0.429 N 1.235 8 residues pruned to eliminate duplicates Z: 8 8.536 1.442 0.686 0.885 1.000 1.000 CA 0.958 6 residues pruned to eliminate duplicates Z: 32 12.281 1.496 0.513 0.515 0.839 0.516 CB 1.144 41 residues pruned to eliminate duplicates Z: 6 7.464 1.599 0.400 0.796 1.000 0.600 CB 1.151 6 residues pruned to eliminate duplicates Z: 6 4.624 1.239 0.774 0.496 1.000 0.400 C 0.945 Z: 9 4.000 1.375 0.386 0.572 0.750 0.500 N 0.923 5 residues pruned to eliminate duplicates Z: 6 3.694 1.330 0.948 0.439 0.800 0.400 N 0.848 Z: 6 2.618 1.229 0.454 0.341 0.800 0.600 CB 0.974 Z: 7 2.125 1.208 0.387 0.285 0.667 0.500 C 0.989 Z: 12 7.179 1.633 0.547 0.834 0.909 0.818 CB 0.706 12 residues pruned to eliminate duplicates Z: 8 4.723 1.394 0.797 0.609 0.571 0.429 N 1.125 8 residues pruned to eliminate duplicates 576 residues left after pruning, divided into chains as follows: A: 14 B: 7 C: 13 D: 28 E: 28 F: 6 G: 14 H: 6 I: 14 J: 8 K: 13 L: 37 M: 12 N: 10 O: 7 P: 20 Q: 12 R: 10 S: 25 T: 27 U: 7 V: 23 W: 10 X: 6 Y: 9 Z: 10 Z: 45 Z: 11 Z: 10 Z: 13 Z: 22 Z: 22 Z: 31 Z: 7 Z: 29 Z: 10 CC for partial structure against native data = 28.51 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.375, Connect. = 0.662 for dens.mod. cycle 1 = 0.300, Contrast = 0.446, Connect. = 0.686 for dens.mod. cycle 2 = 0.300, Contrast = 0.522, Connect. = 0.722 for dens.mod. cycle 3 = 0.300, Contrast = 0.531, Connect. = 0.727 for dens.mod. cycle 4 = 0.300, Contrast = 0.541, Connect. = 0.732 for dens.mod. cycle 5 = 0.300, Contrast = 0.546, Connect. = 0.735 for dens.mod. cycle 6 = 0.300, Contrast = 0.552, Connect. = 0.738 for dens.mod. cycle 7 = 0.300, Contrast = 0.555, Connect. = 0.741 for dens.mod. cycle 8 = 0.300, Contrast = 0.558, Connect. = 0.743 for dens.mod. cycle 9 = 0.300, Contrast = 0.559, Connect. = 0.745 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3978 peaks > 0.5 sigma used to seed fragment search Space for about 1077 unique residues taking solvent into account 783 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 9.578 1.711 0.338 0.358 0.947 0.474 CB 1.181 B: 8 12.325 2.019 0.333 0.758 0.857 0.857 N 1.605 C: 7 17.433 1.986 0.803 0.876 1.000 1.000 CB 1.444 D: 13 12.660 1.655 0.625 0.591 0.917 0.583 CA 1.358 E: 21 19.615 1.932 0.418 0.594 1.000 0.700 CB 1.462 F: 25 16.531 1.716 0.557 0.564 0.958 0.625 CB 1.239 G: 10 11.920 1.709 0.302 0.867 1.000 0.667 N 1.306 H: 12 15.863 1.902 0.910 0.633 0.818 0.727 N 1.421 I: 12 16.494 1.771 0.580 0.777 1.000 0.636 CB 1.392 10 residues pruned to eliminate duplicates J: 14 19.166 1.761 1.057 0.790 0.846 0.615 N 1.345 K: 22 11.979 1.771 0.337 0.546 0.952 0.714 CB 1.108 L: 14 11.725 1.723 0.383 0.608 0.846 0.692 N 1.456 M: 12 18.683 1.794 0.870 0.904 0.909 0.727 CB 1.315 N: 19 13.658 1.833 0.227 0.492 0.944 0.611 CA 1.528 14 residues pruned to eliminate duplicates O: 22 5.752 1.590 0.538 0.233 0.667 0.429 CB 1.050 4 residues pruned to eliminate duplicates P: 8 8.069 1.663 0.365 0.614 0.857 0.714 CA 1.407 Q: 15 16.211 1.559 0.893 0.781 0.929 0.643 CB 1.234 R: 11 14.044 1.750 0.672 0.768 1.000 0.500 CA 1.197 S: 10 18.702 2.079 0.847 0.721 0.889 0.889 CB 1.496 T: 11 22.499 2.004 0.831 0.849 1.000 0.800 N 1.438 13 residues pruned to eliminate duplicates U: 7 3.262 1.608 0.055 0.538 1.000 0.667 CB 0.756 8 residues pruned to eliminate duplicates V: 14 10.609 1.868 0.196 0.539 0.923 0.846 CA 1.374 W: 35 22.024 1.779 0.522 0.681 0.941 0.676 CB 1.256 29 residues pruned to eliminate duplicates X: 18 12.501 1.691 0.688 0.619 0.941 0.706 CB 1.008 6 residues pruned to eliminate duplicates Y: 11 9.989 1.775 0.622 0.374 0.900 0.400 CB 1.395 12 residues pruned to eliminate duplicates Z: 12 16.466 1.828 0.735 0.730 1.000 0.818 CB 1.273 11 residues pruned to eliminate duplicates Z: 11 12.846 1.929 0.348 0.921 1.000 0.800 CB 1.099 Z: 9 20.810 2.104 0.968 0.788 0.875 0.875 CB 1.577 10 residues pruned to eliminate duplicates Z: 14 12.364 1.674 0.308 0.909 1.000 1.000 CB 1.112 Z: 8 7.027 1.807 0.291 0.685 0.714 0.429 N 1.346 8 residues pruned to eliminate duplicates Z: 11 24.102 1.991 0.872 0.870 1.000 0.700 N 1.493 11 residues pruned to eliminate duplicates Z: 9 10.796 1.920 0.129 0.561 1.000 0.625 CA 1.659 9 residues pruned to eliminate duplicates Z: 17 8.819 1.827 0.189 0.471 0.938 0.750 CB 1.115 19 residues pruned to eliminate duplicates Z: 28 19.744 1.840 0.511 0.630 0.926 0.556 CB 1.306 21 residues pruned to eliminate duplicates Z: 11 12.081 1.855 0.378 0.811 0.900 0.700 CA 1.266 8 residues pruned to eliminate duplicates Z: 7 6.586 1.642 0.754 0.695 0.833 0.500 CB 0.937 7 residues pruned to eliminate duplicates Z: 9 6.634 1.544 0.175 0.735 0.875 0.625 CB 1.197 Z: 10 8.386 1.778 0.301 0.339 1.000 0.556 N 1.442 10 residues pruned to eliminate duplicates Z: 12 21.549 1.860 1.063 0.850 1.000 0.818 N 1.255 12 residues pruned to eliminate duplicates Z: 11 6.932 1.586 0.448 0.653 0.700 0.500 CB 1.182 Z: 9 17.279 2.075 0.733 0.756 0.875 0.875 CB 1.545 9 residues pruned to eliminate duplicates Z: 10 10.790 1.777 0.390 0.888 0.889 0.778 CB 1.180 Z: 10 5.548 1.806 0.270 0.384 0.778 0.556 CA 1.172 10 residues pruned to eliminate duplicates Z: 21 13.925 1.781 0.352 0.552 0.900 0.650 CB 1.366 19 residues pruned to eliminate duplicates Z: 16 8.797 1.741 0.153 0.525 0.933 0.667 CB 1.182 16 residues pruned to eliminate duplicates Z: 13 10.317 1.578 0.516 0.775 1.000 0.667 CB 0.977 Z: 10 3.701 1.418 0.404 0.245 0.778 0.333 CB 1.070 Z: 9 15.336 1.900 0.858 0.828 1.000 1.000 CA 1.156 9 residues pruned to eliminate duplicates Z: 13 12.341 1.755 0.644 0.864 1.000 0.833 CB 0.906 8 residues pruned to eliminate duplicates Z: 10 15.110 1.649 1.200 0.885 0.889 0.778 N 1.128 10 residues pruned to eliminate duplicates Z: 7 5.614 1.669 0.387 0.682 0.833 0.333 CB 1.005 Z: 10 6.291 1.823 0.186 0.533 0.778 0.778 CA 1.208 10 residues pruned to eliminate duplicates Z: 12 13.478 1.741 0.498 0.791 1.000 0.636 CB 1.207 12 residues pruned to eliminate duplicates Z: 9 9.590 1.601 0.271 0.788 1.000 0.500 CB 1.294 8 residues pruned to eliminate duplicates Z: 32 18.553 1.786 0.404 0.593 0.935 0.581 CA 1.299 30 residues pruned to eliminate duplicates Z: 11 13.408 1.745 0.752 0.836 0.900 0.900 CB 1.153 10 residues pruned to eliminate duplicates Z: 31 16.773 1.768 0.465 0.493 0.800 0.567 CB 1.487 26 residues pruned to eliminate duplicates Z: 10 19.906 1.849 0.934 0.767 1.000 0.667 CB 1.465 Z: 20 17.360 1.858 0.471 0.642 0.895 0.737 CA 1.427 20 residues pruned to eliminate duplicates Z: 11 14.171 1.713 0.870 0.863 0.900 0.900 CB 1.141 11 residues pruned to eliminate duplicates Z: 14 15.631 1.766 0.610 0.898 1.000 0.846 CB 1.091 14 residues pruned to eliminate duplicates Z: 6 2.216 1.425 0.334 0.303 0.800 0.400 CB 0.811 6 residues pruned to eliminate duplicates Z: 20 18.600 1.776 0.516 0.849 0.947 0.789 N 1.240 11 residues pruned to eliminate duplicates Z: 14 15.453 1.813 0.655 0.723 0.923 0.615 N 1.266 14 residues pruned to eliminate duplicates Z: 12 9.810 1.669 0.668 0.516 0.727 0.545 N 1.438 Z: 12 16.231 1.840 0.471 0.821 1.000 0.818 N 1.370 12 residues pruned to eliminate duplicates Z: 8 3.395 1.643 0.351 0.299 0.571 0.286 CA 1.266 Z: 21 11.130 1.640 0.678 0.455 0.800 0.600 CB 1.184 21 residues pruned to eliminate duplicates Z: 14 11.619 1.625 0.444 0.823 0.923 0.692 CA 1.125 14 residues pruned to eliminate duplicates Z: 8 9.279 1.793 0.420 0.644 1.000 0.429 CA 1.204 8 residues pruned to eliminate duplicates Z: 6 3.827 1.655 0.004 0.650 0.800 0.400 CB 1.119 6 residues pruned to eliminate duplicates Z: 9 5.902 1.519 0.435 0.606 0.750 0.250 CA 1.154 Z: 13 9.045 1.701 0.482 0.514 0.750 0.500 N 1.361 Z: 24 20.593 1.725 0.754 0.741 0.913 0.783 CB 1.253 11 residues pruned to eliminate duplicates Z: 16 12.047 1.777 0.396 0.526 1.000 0.733 CB 1.223 17 residues pruned to eliminate duplicates Z: 9 10.846 1.604 1.131 0.837 1.000 0.500 CA 0.839 Z: 11 13.950 1.745 0.713 0.834 0.900 0.700 CB 1.229 11 residues pruned to eliminate duplicates Z: 12 7.931 1.564 0.511 0.486 0.818 0.545 CB 1.254 Z: 11 15.538 1.751 0.512 0.927 1.000 0.800 CB 1.301 11 residues pruned to eliminate duplicates Z: 14 11.462 1.563 0.562 0.760 0.923 0.615 N 1.119 13 residues pruned to eliminate duplicates Z: 13 12.103 1.839 0.676 0.505 0.833 0.667 N 1.354 13 residues pruned to eliminate duplicates Z: 32 19.901 1.773 0.360 0.649 1.000 0.710 CA 1.290 32 residues pruned to eliminate duplicates Z: 18 13.346 1.779 0.458 0.611 0.882 0.706 CB 1.273 19 residues pruned to eliminate duplicates Z: 6 5.381 1.614 0.243 0.676 0.800 0.600 O 1.275 5 residues pruned to eliminate duplicates Z: 8 4.541 1.471 0.303 0.419 0.857 0.429 CA 1.137 Z: 6 4.812 1.635 0.081 0.675 1.000 0.600 N 1.036 6 residues pruned to eliminate duplicates Z: 10 11.594 1.561 0.675 0.821 1.000 0.556 CA 1.119 9 residues pruned to eliminate duplicates Z: 13 18.019 1.719 0.797 0.914 1.000 0.917 CB 1.191 13 residues pruned to eliminate duplicates Z: 11 15.434 1.727 0.671 0.815 1.000 0.800 CB 1.287 10 residues pruned to eliminate duplicates Z: 14 13.740 1.850 0.491 0.589 0.923 0.692 CA 1.375 16 residues pruned to eliminate duplicates Z: 21 13.395 1.698 0.498 0.541 0.950 0.600 CB 1.191 21 residues pruned to eliminate duplicates Z: 9 3.370 1.538 0.469 0.290 0.875 0.500 CB 0.763 Z: 16 10.226 1.917 0.328 0.515 0.867 0.667 CA 1.179 18 residues pruned to eliminate duplicates Z: 10 8.746 1.561 0.627 0.644 1.000 0.667 CB 1.004 Z: 15 9.571 1.599 0.536 0.812 0.929 0.786 CB 0.855 15 residues pruned to eliminate duplicates Z: 11 12.948 1.644 0.477 0.890 1.000 0.900 CB 1.214 Z: 12 5.544 1.612 0.304 0.555 0.727 0.636 CB 1.037 Z: 11 6.316 1.572 0.357 0.603 0.900 0.500 CA 0.943 Z: 9 13.059 2.031 0.410 0.775 0.875 0.875 CB 1.445 Z: 13 13.344 1.746 0.414 0.840 1.000 0.833 CA 1.165 13 residues pruned to eliminate duplicates Z: 10 11.214 1.650 0.240 0.927 1.000 0.889 CA 1.281 10 residues pruned to eliminate duplicates Z: 11 4.461 1.384 0.417 0.627 1.000 0.700 CB 0.638 Z: 10 6.270 1.634 0.548 0.372 0.889 0.556 CB 1.066 Z: 9 12.428 2.052 0.526 0.574 0.875 0.750 N 1.494 9 residues pruned to eliminate duplicates Z: 13 15.979 1.622 0.783 0.835 1.000 0.750 N 1.195 8 residues pruned to eliminate duplicates Z: 7 6.132 1.518 0.228 0.836 1.000 1.000 N 1.005 7 residues pruned to eliminate duplicates Z: 7 5.686 1.455 0.212 0.717 1.000 0.500 N 1.082 Z: 22 18.758 1.661 0.610 0.813 0.952 0.571 CA 1.224 22 residues pruned to eliminate duplicates Z: 15 23.911 1.723 1.480 0.866 0.929 0.500 CB 1.179 12 residues pruned to eliminate duplicates Z: 19 8.126 1.693 0.333 0.514 0.778 0.556 CB 1.076 19 residues pruned to eliminate duplicates Z: 10 8.029 1.512 0.555 0.549 0.889 0.667 CB 1.220 11 residues pruned to eliminate duplicates Z: 6 3.399 1.420 0.903 0.287 0.600 0.400 CA 1.191 Z: 12 15.049 1.809 0.585 0.837 0.909 0.727 CB 1.301 13 residues pruned to eliminate duplicates Z: 14 12.416 1.874 0.295 0.661 0.846 0.692 CA 1.444 12 residues pruned to eliminate duplicates Z: 13 11.283 1.697 0.273 0.831 1.000 0.833 CB 1.133 11 residues pruned to eliminate duplicates Z: 11 13.781 1.743 0.634 0.858 0.900 0.900 CB 1.252 11 residues pruned to eliminate duplicates Z: 6 2.382 1.464 0.340 0.396 0.600 0.400 CB 1.010 Z: 7 2.599 1.273 0.421 0.269 0.833 0.500 N 0.915 Z: 6 9.231 1.896 0.506 0.875 1.000 1.000 CA 1.052 6 residues pruned to eliminate duplicates Z: 14 17.332 1.759 0.777 0.787 0.923 0.615 N 1.294 14 residues pruned to eliminate duplicates Z: 15 12.133 1.878 0.634 0.411 0.929 0.571 CA 1.249 15 residues pruned to eliminate duplicates Z: 8 4.855 1.668 0.242 0.572 0.857 0.429 CB 0.964 Z: 12 7.261 1.558 0.143 0.853 1.000 0.727 CA 0.909 12 residues pruned to eliminate duplicates Z: 16 16.991 1.713 0.597 0.906 1.000 0.933 CA 1.140 16 residues pruned to eliminate duplicates Z: 10 7.609 1.651 0.834 0.460 0.778 0.556 CA 1.122 8 residues pruned to eliminate duplicates Z: 9 8.626 1.726 0.285 0.753 1.000 0.500 CB 1.098 9 residues pruned to eliminate duplicates Z: 7 3.435 1.790 0.258 0.413 0.667 0.333 CB 1.024 Z: 12 14.021 1.659 0.707 0.863 0.909 0.636 CA 1.205 12 residues pruned to eliminate duplicates Z: 9 9.919 1.703 0.378 0.676 1.000 0.750 CB 1.271 9 residues pruned to eliminate duplicates Z: 8 8.131 1.643 1.208 0.784 1.000 0.286 CB 0.660 Z: 10 10.696 1.946 0.521 0.472 0.889 0.667 CB 1.394 10 residues pruned to eliminate duplicates Z: 8 9.917 1.689 0.556 0.739 0.857 0.571 CB 1.344 8 residues pruned to eliminate duplicates Z: 14 14.156 1.794 0.287 0.866 1.000 0.692 CA 1.245 14 residues pruned to eliminate duplicates Z: 10 3.912 1.588 0.216 0.324 0.667 0.444 CA 1.229 6 residues pruned to eliminate duplicates Z: 12 7.856 1.684 0.180 0.464 0.909 0.545 N 1.361 12 residues pruned to eliminate duplicates Z: 11 4.880 1.626 0.435 0.416 0.900 0.500 CB 0.802 Z: 13 14.606 1.688 0.633 0.860 1.000 0.917 CB 1.124 13 residues pruned to eliminate duplicates Z: 8 7.027 1.621 0.404 0.814 0.857 0.857 N 1.037 8 residues pruned to eliminate duplicates Z: 12 14.473 1.847 0.439 0.825 0.909 0.818 CA 1.364 12 residues pruned to eliminate duplicates Z: 9 8.406 1.850 0.089 0.919 1.000 1.000 CA 1.039 9 residues pruned to eliminate duplicates Z: 6 7.719 1.774 0.738 0.763 0.800 0.600 CA 1.108 Z: 8 18.454 1.728 1.195 0.815 1.000 0.857 CA 1.399 4 residues pruned to eliminate duplicates Z: 13 9.151 1.921 0.059 0.606 0.917 0.667 CB 1.280 14 residues pruned to eliminate duplicates Z: 12 11.065 1.738 0.546 0.891 1.000 0.636 CB 0.893 12 residues pruned to eliminate duplicates Z: 12 5.836 1.598 0.518 0.327 0.727 0.545 CB 1.206 Z: 11 7.650 1.655 0.287 0.698 0.800 0.300 CB 1.185 11 residues pruned to eliminate duplicates Z: 8 8.462 1.643 0.488 0.808 1.000 0.714 CB 1.000 5 residues pruned to eliminate duplicates Z: 8 6.478 1.659 0.331 0.711 0.857 0.429 CB 1.068 8 residues pruned to eliminate duplicates Z: 6 7.237 1.452 0.633 0.814 1.000 0.600 CB 1.039 Z: 11 14.827 1.858 0.456 0.894 1.000 0.900 CB 1.243 11 residues pruned to eliminate duplicates Z: 13 19.326 1.835 0.539 0.849 1.000 0.750 CB 1.464 13 residues pruned to eliminate duplicates Z: 18 12.207 1.698 0.460 0.553 0.824 0.647 N 1.378 18 residues pruned to eliminate duplicates Z: 6 6.282 1.333 0.890 0.829 1.000 0.600 CA 0.839 Z: 15 21.017 1.752 0.762 0.885 1.000 0.857 CB 1.314 15 residues pruned to eliminate duplicates Z: 15 11.247 1.553 0.572 0.785 1.000 0.714 CB 0.958 13 residues pruned to eliminate duplicates Z: 6 4.701 1.437 0.306 0.769 0.800 0.600 CA 1.103 Z: 21 11.061 1.805 0.373 0.574 1.000 0.850 CB 0.930 21 residues pruned to eliminate duplicates Z: 22 14.976 1.655 0.479 0.882 0.952 0.571 CB 1.014 22 residues pruned to eliminate duplicates Z: 6 5.740 1.528 0.536 0.776 0.800 0.800 N 1.072 6 residues pruned to eliminate duplicates Z: 13 14.585 1.592 0.447 0.868 1.000 0.917 N 1.335 13 residues pruned to eliminate duplicates Z: 10 8.254 1.615 0.528 0.887 0.889 0.556 CB 0.904 10 residues pruned to eliminate duplicates Z: 12 11.381 1.552 0.563 0.758 1.000 0.818 N 1.124 11 residues pruned to eliminate duplicates Z: 12 5.564 1.656 0.180 0.484 0.727 0.636 CB 1.200 Z: 15 18.390 1.752 0.749 0.854 0.929 0.786 CA 1.275 15 residues pruned to eliminate duplicates Z: 11 15.765 1.812 0.661 0.745 1.000 0.500 CB 1.330 11 residues pruned to eliminate duplicates Z: 6 4.970 1.505 0.028 0.842 1.000 0.800 CB 1.070 5 residues pruned to eliminate duplicates Z: 15 19.142 1.630 0.856 0.847 1.000 0.643 N 1.255 15 residues pruned to eliminate duplicates Z: 13 9.385 1.604 0.180 0.878 1.000 0.833 CB 1.039 13 residues pruned to eliminate duplicates Z: 8 10.155 1.662 0.730 0.748 1.000 1.000 CA 1.070 9 residues pruned to eliminate duplicates Z: 17 12.627 1.506 0.576 0.878 1.000 0.750 CB 0.965 17 residues pruned to eliminate duplicates Z: 9 16.901 2.099 0.790 0.693 0.875 0.750 CB 1.524 9 residues pruned to eliminate duplicates Z: 21 15.264 1.739 0.242 0.796 1.000 0.650 CB 1.219 21 residues pruned to eliminate duplicates Z: 12 4.784 1.580 0.480 0.370 0.727 0.636 CB 0.974 8 residues pruned to eliminate duplicates Z: 23 14.625 1.606 0.546 0.815 0.909 0.636 CB 1.050 23 residues pruned to eliminate duplicates Z: 10 18.273 1.754 0.935 0.821 1.000 1.000 CA 1.359 Z: 10 7.270 1.447 0.549 0.537 1.000 0.778 CB 1.043 Z: 18 14.342 1.677 0.601 0.811 0.882 0.471 CB 1.119 18 residues pruned to eliminate duplicates Z: 17 16.133 1.789 0.462 0.736 0.938 0.688 CA 1.330 18 residues pruned to eliminate duplicates Z: 7 2.152 1.361 0.439 0.331 0.667 0.333 N 0.810 Z: 12 5.356 1.759 0.568 0.380 0.727 0.636 CA 0.915 12 residues pruned to eliminate duplicates Z: 6 4.602 1.460 0.513 0.737 1.000 0.800 CB 0.753 Z: 12 14.411 1.739 0.707 0.805 0.909 0.727 CA 1.233 11 residues pruned to eliminate duplicates Z: 7 7.364 1.731 0.591 0.617 1.000 0.500 CB 0.977 Z: 9 8.239 1.807 0.707 0.525 0.875 0.500 CB 1.053 9 residues pruned to eliminate duplicates Z: 11 10.587 1.594 0.338 0.877 1.000 1.000 CB 1.140 11 residues pruned to eliminate duplicates Z: 8 12.562 1.828 0.768 0.823 1.000 0.714 CA 1.110 8 residues pruned to eliminate duplicates Z: 11 5.090 1.701 0.200 0.493 0.700 0.600 CB 1.135 11 residues pruned to eliminate duplicates Z: 8 3.546 1.466 0.123 0.324 1.000 0.571 CB 0.988 Z: 14 20.685 1.828 0.778 0.871 1.000 0.923 CA 1.288 14 residues pruned to eliminate duplicates 7 1.479 1.562 0.333 0.248 0.500 0.333 CB 0.775 ? Z: 13 15.004 1.758 0.630 0.912 1.000 0.833 CB 1.070 13 residues pruned to eliminate duplicates Z: 22 20.953 1.910 0.626 0.581 0.952 0.619 CB 1.430 22 residues pruned to eliminate duplicates Z: 10 6.727 1.668 0.481 0.345 0.889 0.778 CA 1.208 Z: 15 9.677 1.649 0.641 0.513 0.857 0.571 CB 1.101 8 residues pruned to eliminate duplicates Z: 12 15.040 1.948 0.552 0.718 0.909 0.818 CB 1.355 10 residues pruned to eliminate duplicates Z: 7 3.280 1.449 0.752 0.868 1.000 1.000 CB 0.386 Z: 6 3.125 1.545 0.360 0.525 0.600 0.400 N 1.082 6 residues pruned to eliminate duplicates Z: 7 3.543 1.369 0.730 0.242 0.667 0.500 C 1.235 Z: 14 17.315 1.850 0.570 0.844 0.923 0.846 CA 1.332 14 residues pruned to eliminate duplicates Z: 6 3.585 1.516 0.609 0.395 0.800 0.600 CA 0.918 Z: 13 10.638 1.561 0.516 0.874 1.000 0.833 CA 0.944 9 residues pruned to eliminate duplicates 6 1.955 1.436 0.695 0.359 0.800 0.400 CB 0.523 ? Z: 11 12.224 1.977 0.441 0.586 0.900 0.600 N 1.388 10 residues pruned to eliminate duplicates Z: 23 10.790 1.751 0.489 0.550 0.773 0.682 CB 1.087 23 residues pruned to eliminate duplicates Z: 9 14.560 1.805 0.718 0.792 1.000 0.750 CA 1.285 9 residues pruned to eliminate duplicates Z: 6 4.462 1.693 0.345 0.482 0.800 0.600 CB 1.116 Z: 18 12.038 1.665 0.422 0.510 0.882 0.529 CB 1.385 18 residues pruned to eliminate duplicates Z: 8 5.957 1.423 0.166 0.763 1.000 0.714 CB 1.075 Z: 13 13.949 1.767 0.339 0.741 1.000 0.833 CA 1.371 13 residues pruned to eliminate duplicates Z: 12 6.038 1.400 0.482 0.603 0.818 0.636 C 0.972 Z: 21 17.859 1.732 0.391 0.837 1.000 0.750 CB 1.239 22 residues pruned to eliminate duplicates Z: 7 5.407 1.398 0.789 0.555 0.833 0.500 CA 1.004 6 residues pruned to eliminate duplicates Z: 7 11.557 1.761 0.613 0.764 1.000 0.833 N 1.314 Z: 12 5.040 1.439 0.358 0.815 0.909 0.364 CB 0.650 11 residues pruned to eliminate duplicates Z: 9 7.298 1.512 0.375 0.777 0.875 0.500 CA 1.112 7 residues pruned to eliminate duplicates Z: 9 6.688 1.523 0.391 0.546 1.000 0.625 CB 1.067 7 residues pruned to eliminate duplicates Z: 11 14.467 1.778 1.329 0.625 0.800 0.700 CB 1.228 11 residues pruned to eliminate duplicates Z: 12 15.868 1.747 0.659 0.815 0.909 0.636 CA 1.381 12 residues pruned to eliminate duplicates Z: 16 9.730 1.534 0.391 0.773 0.933 0.533 CB 0.991 16 residues pruned to eliminate duplicates Z: 11 15.281 1.698 0.751 0.838 0.900 0.800 N 1.350 11 residues pruned to eliminate duplicates Z: 15 11.218 1.798 0.130 0.508 0.929 0.571 CB 1.576 15 residues pruned to eliminate duplicates Z: 11 4.579 1.616 0.265 0.328 0.700 0.500 CA 1.222 11 residues pruned to eliminate duplicates Z: 12 12.484 1.794 0.276 0.940 1.000 1.000 CB 1.142 12 residues pruned to eliminate duplicates Z: 8 7.701 1.532 0.172 0.892 1.000 1.000 CB 1.164 8 residues pruned to eliminate duplicates Z: 12 12.384 1.675 0.517 0.887 1.000 0.818 CB 1.060 12 residues pruned to eliminate duplicates Z: 10 6.428 1.330 0.445 0.841 0.778 0.556 CB 1.069 Z: 11 9.253 1.439 0.476 0.822 0.900 0.700 CB 1.158 11 residues pruned to eliminate duplicates Z: 7 5.263 1.712 0.419 0.712 0.833 0.667 CB 0.876 7 residues pruned to eliminate duplicates Z: 22 15.162 1.687 0.239 0.886 1.000 0.810 CB 1.142 22 residues pruned to eliminate duplicates Z: 9 4.325 1.746 0.178 0.661 0.875 0.750 CB 0.732 9 residues pruned to eliminate duplicates Z: 6 4.366 1.687 -0.123 0.749 1.000 1.000 CB 1.057 6 residues pruned to eliminate duplicates Z: 14 10.531 1.624 0.197 0.903 1.000 1.000 CB 1.070 14 residues pruned to eliminate duplicates Z: 6 3.539 1.479 -0.033 0.421 1.000 0.800 CB 1.201 7 residues pruned to eliminate duplicates Z: 10 9.517 1.620 0.671 0.815 0.889 0.667 CB 1.002 10 residues pruned to eliminate duplicates Z: 9 7.247 1.565 0.295 0.792 0.875 0.625 CB 1.119 9 residues pruned to eliminate duplicates Z: 9 6.028 1.510 0.543 0.821 1.000 0.500 CB 0.692 9 residues pruned to eliminate duplicates Z: 9 4.324 1.460 0.317 0.763 0.875 0.750 CB 0.719 9 residues pruned to eliminate duplicates Z: 20 6.754 1.632 0.243 0.419 0.789 0.632 CB 1.053 12 residues pruned to eliminate duplicates Z: 13 4.086 1.307 0.877 0.255 0.667 0.333 CA 0.955 Z: 9 7.056 1.295 0.921 0.724 1.000 0.500 CB 0.819 9 residues pruned to eliminate duplicates Z: 7 9.203 1.508 0.547 0.868 1.000 1.000 CA 1.177 5 residues pruned to eliminate duplicates Z: 13 17.434 1.824 0.624 0.784 0.917 0.750 CA 1.443 13 residues pruned to eliminate duplicates Z: 6 5.334 1.355 0.385 0.674 1.000 0.400 CA 1.083 5 residues pruned to eliminate duplicates Z: 7 2.061 1.541 0.402 0.536 0.833 0.667 CB 0.451 Z: 7 5.747 1.494 0.500 0.453 1.000 0.667 CA 1.098 Z: 13 9.014 1.511 0.476 0.813 0.833 0.583 CB 1.066 13 residues pruned to eliminate duplicates Z: 10 6.272 1.465 0.597 0.543 0.889 0.778 CB 0.964 Z: 10 8.755 1.578 0.614 0.710 1.000 0.778 CA 0.947 9 residues pruned to eliminate duplicates Z: 19 8.651 1.691 0.238 0.447 0.833 0.500 N 1.233 19 residues pruned to eliminate duplicates Z: 6 3.153 1.554 0.333 0.327 0.800 0.600 CB 1.028 Z: 6 2.708 1.363 0.258 0.474 0.800 0.400 N 0.907 Z: 8 2.881 1.561 0.626 0.566 0.857 0.571 CB 0.470 Z: 17 7.314 1.460 0.427 0.446 0.812 0.500 CB 1.141 13 residues pruned to eliminate duplicates Z: 11 10.900 1.745 0.327 0.865 0.900 0.700 CA 1.213 11 residues pruned to eliminate duplicates Z: 15 16.157 1.710 0.725 0.876 1.000 0.571 CB 1.064 14 residues pruned to eliminate duplicates Z: 12 15.057 1.667 0.690 0.863 1.000 0.727 N 1.183 12 residues pruned to eliminate duplicates Z: 8 13.431 1.759 0.523 0.854 1.000 0.714 CA 1.400 Z: 13 12.886 1.654 0.600 0.834 1.000 0.583 CB 1.054 13 residues pruned to eliminate duplicates Z: 11 8.963 1.639 0.435 0.658 1.000 0.700 CA 1.041 11 residues pruned to eliminate duplicates Z: 7 4.277 1.574 0.142 0.468 1.000 0.667 CA 1.003 Z: 10 3.270 1.360 0.369 0.681 0.889 0.778 CB 0.558 Z: 16 11.465 1.657 0.502 0.574 0.800 0.667 N 1.385 16 residues pruned to eliminate duplicates Z: 7 4.882 1.374 0.963 0.640 0.667 0.667 CA 0.972 8 residues pruned to eliminate duplicates Z: 6 4.393 1.349 0.086 0.776 1.000 0.600 N 1.051 Z: 10 5.034 1.440 0.217 0.875 1.000 0.889 CB 0.696 6 residues pruned to eliminate duplicates 8 1.735 1.389 0.408 0.209 0.571 0.429 CB 0.828 ? Z: 6 2.441 1.628 0.300 0.373 0.600 0.400 CB 0.985 Z: 7 4.082 1.394 0.526 0.472 0.833 0.500 CB 0.967 Z: 7 6.859 1.633 0.050 0.786 1.000 1.000 CB 1.271 7 residues pruned to eliminate duplicates Z: 17 14.011 1.729 0.455 0.792 0.875 0.625 CB 1.232 17 residues pruned to eliminate duplicates Z: 6 8.424 1.628 0.281 0.859 1.000 0.800 N 1.330 6 residues pruned to eliminate duplicates Z: 10 11.824 1.502 0.468 0.845 1.000 0.667 CA 1.328 12 residues pruned to eliminate duplicates Z: 12 10.004 1.659 0.538 0.728 0.818 0.545 CB 1.176 12 residues pruned to eliminate duplicates Z: 6 7.554 1.466 1.010 0.676 1.000 0.600 CB 0.975 6 residues pruned to eliminate duplicates Z: 13 13.979 1.685 0.354 0.908 1.000 0.917 CA 1.256 13 residues pruned to eliminate duplicates Z: 14 15.867 1.660 0.814 0.909 1.000 0.769 CB 1.037 14 residues pruned to eliminate duplicates Z: 6 2.318 1.508 -0.182 0.814 1.000 0.800 CB 0.640 Z: 8 8.668 1.781 0.597 0.638 0.714 0.429 CB 1.418 8 residues pruned to eliminate duplicates Z: 10 6.189 1.754 0.347 0.642 0.778 0.556 N 0.983 10 residues pruned to eliminate duplicates Z: 8 3.771 1.092 0.543 0.494 1.000 0.571 CA 0.851 Z: 10 5.826 1.642 0.417 0.261 0.889 0.444 CB 1.233 8 residues pruned to eliminate duplicates Z: 8 11.309 1.693 0.701 0.886 1.000 0.857 CB 1.071 9 residues pruned to eliminate duplicates Z: 7 2.252 1.527 0.388 0.350 0.500 0.500 N 1.020 7 residues pruned to eliminate duplicates Z: 14 12.993 1.800 0.829 0.657 0.846 0.462 N 1.119 14 residues pruned to eliminate duplicates Z: 9 7.157 1.653 0.442 0.606 1.000 0.875 CA 0.959 9 residues pruned to eliminate duplicates Z: 11 10.298 1.578 0.663 0.490 1.000 0.700 CA 1.254 9 residues pruned to eliminate duplicates Z: 9 8.240 1.678 0.780 0.683 0.875 0.625 CA 0.942 8 residues pruned to eliminate duplicates Z: 13 6.895 1.602 0.383 0.410 0.833 0.667 N 1.185 13 residues pruned to eliminate duplicates 9 1.653 1.226 0.616 0.186 0.625 0.375 CB 0.688 ? Z: 13 13.442 1.637 0.471 0.801 1.000 0.667 CB 1.239 13 residues pruned to eliminate duplicates Z: 13 7.614 1.512 0.734 0.728 1.000 0.583 CB 0.682 12 residues pruned to eliminate duplicates Z: 11 3.084 1.464 0.755 0.282 0.600 0.300 CB 0.809 3 residues pruned to eliminate duplicates Z: 13 13.482 1.711 0.609 0.897 1.000 0.833 CB 1.012 13 residues pruned to eliminate duplicates Z: 7 2.738 1.267 0.277 0.490 0.833 0.667 CB 0.838 7 residues pruned to eliminate duplicates Z: 9 6.681 1.652 0.312 0.640 1.000 0.875 CA 0.956 9 residues pruned to eliminate duplicates Z: 8 3.552 1.601 0.121 0.481 0.857 0.429 CB 0.889 Z: 7 11.336 1.772 0.676 0.825 1.000 1.000 CB 1.176 Z: 13 10.506 1.588 0.542 0.769 1.000 0.750 CA 0.976 11 residues pruned to eliminate duplicates Z: 18 7.348 1.484 0.500 0.505 0.882 0.471 CB 0.903 16 residues pruned to eliminate duplicates Z: 10 4.841 1.660 0.159 0.371 0.778 0.444 CB 1.239 Z: 7 7.912 1.679 0.281 0.810 0.833 0.667 N 1.377 7 residues pruned to eliminate duplicates Z: 8 5.522 1.337 0.633 0.654 0.857 0.571 CB 0.967 5 residues pruned to eliminate duplicates Z: 11 12.769 1.781 0.754 0.562 0.900 0.500 CB 1.353 11 residues pruned to eliminate duplicates Z: 21 14.691 1.737 0.643 0.507 0.900 0.550 CA 1.270 18 residues pruned to eliminate duplicates Z: 7 3.294 1.339 0.257 0.499 0.833 0.500 CA 0.960 Z: 7 2.647 1.360 -0.081 0.506 1.000 0.667 CB 0.859 Z: 10 11.714 1.683 0.649 0.815 1.000 0.778 CA 1.070 10 residues pruned to eliminate duplicates Z: 12 10.791 1.542 0.399 0.879 1.000 0.909 CA 1.095 12 residues pruned to eliminate duplicates Z: 9 4.247 1.422 0.183 0.572 0.875 0.375 CB 0.952 Z: 10 13.735 1.712 0.833 0.749 1.000 0.778 CA 1.169 15 residues pruned to eliminate duplicates Z: 16 9.619 1.737 0.465 0.506 0.933 0.600 CA 1.039 16 residues pruned to eliminate duplicates Z: 6 2.592 1.343 0.302 0.247 0.800 0.400 CA 1.110 Z: 21 15.006 1.734 0.415 0.830 0.950 0.500 CB 1.082 21 residues pruned to eliminate duplicates Z: 14 9.860 1.884 0.100 0.621 0.923 0.692 CB 1.274 14 residues pruned to eliminate duplicates Z: 9 2.390 1.328 0.357 0.229 0.625 0.375 O 1.029 Z: 15 7.110 1.689 0.358 0.452 0.857 0.571 CB 1.016 Z: 7 2.476 1.413 0.101 0.406 0.667 0.500 CB 1.075 Z: 6 6.882 1.520 0.442 0.784 1.000 0.400 CB 1.094 7 residues pruned to eliminate duplicates Z: 14 10.464 1.585 0.416 0.744 0.923 0.769 CB 1.126 14 residues pruned to eliminate duplicates Z: 14 14.692 1.639 0.698 0.807 1.000 0.692 CA 1.120 15 residues pruned to eliminate duplicates Z: 13 10.322 1.592 0.282 0.819 1.000 0.833 CA 1.107 15 residues pruned to eliminate duplicates 6 1.767 1.192 0.468 0.750 0.600 0.600 N 0.602 ? Z: 10 13.362 1.795 0.573 0.900 0.889 0.889 CA 1.268 10 residues pruned to eliminate duplicates Z: 6 3.404 1.341 0.198 0.822 0.800 0.600 CB 0.896 6 residues pruned to eliminate duplicates Z: 9 6.453 1.693 0.813 0.622 0.875 0.625 CA 0.757 9 residues pruned to eliminate duplicates Z: 12 9.018 1.582 0.475 0.547 0.909 0.455 N 1.224 12 residues pruned to eliminate duplicates Z: 14 7.043 1.588 0.143 0.537 0.846 0.538 N 1.227 14 residues pruned to eliminate duplicates Z: 8 8.068 1.586 0.612 0.883 1.000 0.714 CB 0.862 8 residues pruned to eliminate duplicates Z: 8 4.888 1.303 0.184 0.603 1.000 0.714 CB 1.085 Z: 10 13.692 1.695 0.715 0.804 1.000 0.889 CB 1.204 10 residues pruned to eliminate duplicates Z: 8 3.392 1.230 0.241 0.479 1.000 0.857 N 0.858 8 residues pruned to eliminate duplicates Z: 9 5.367 1.363 0.349 0.650 0.750 0.500 N 1.197 9 residues pruned to eliminate duplicates Z: 14 17.094 1.797 0.577 0.842 1.000 0.769 CA 1.246 14 residues pruned to eliminate duplicates Z: 6 4.378 1.840 -0.024 0.484 0.800 0.600 CB 1.385 Z: 6 3.673 1.281 0.953 0.414 0.800 0.600 CB 0.898 Z: 14 14.259 1.643 0.559 0.860 1.000 0.846 CB 1.135 15 residues pruned to eliminate duplicates Z: 10 4.934 1.581 0.323 0.469 0.889 0.444 CB 0.913 9 residues pruned to eliminate duplicates Z: 6 7.856 1.520 0.859 0.611 1.000 0.800 CA 1.119 Z: 8 6.638 1.307 0.746 0.799 0.857 0.714 CA 0.988 8 residues pruned to eliminate duplicates Z: 8 5.115 1.612 0.313 0.475 0.714 0.286 N 1.312 8 residues pruned to eliminate duplicates Z: 11 13.529 1.761 0.839 0.874 0.900 0.500 CB 1.068 12 residues pruned to eliminate duplicates Z: 7 3.805 1.423 0.241 0.609 0.833 0.500 CB 0.952 Z: 11 8.037 1.523 0.582 0.846 0.900 0.800 CB 0.870 11 residues pruned to eliminate duplicates Z: 6 3.244 1.567 0.667 0.335 1.000 0.600 CB 0.665 Z: 7 6.303 1.556 0.413 0.796 1.000 0.833 CA 0.903 Z: 21 8.246 1.586 0.190 0.591 0.900 0.500 CB 0.995 21 residues pruned to eliminate duplicates Z: 6 2.909 1.247 0.461 0.402 1.000 0.600 CB 0.792 Z: 10 5.543 1.537 0.183 0.322 1.000 0.667 CB 1.236 16 residues pruned to eliminate duplicates Z: 14 5.659 1.605 0.556 0.377 0.769 0.231 CB 0.931 24 residues pruned to eliminate duplicates Z: 14 7.613 1.590 0.538 0.345 0.846 0.462 N 1.207 7 residues pruned to eliminate duplicates Z: 14 11.193 1.624 0.644 0.889 0.923 0.769 CB 0.907 14 residues pruned to eliminate duplicates Z: 14 16.816 2.039 0.596 0.570 0.923 0.538 CA 1.450 14 residues pruned to eliminate duplicates Z: 15 10.251 1.662 0.299 0.587 0.929 0.357 CB 1.257 5 residues pruned to eliminate duplicates Z: 14 9.929 1.631 0.383 0.872 1.000 0.846 CB 0.890 14 residues pruned to eliminate duplicates Z: 7 2.971 1.353 0.944 0.325 0.833 0.333 CB 0.671 Z: 10 6.092 1.352 0.480 0.812 1.000 0.556 CB 0.773 9 residues pruned to eliminate duplicates Z: 7 2.062 1.310 -0.115 0.309 0.833 0.333 CB 1.077 Z: 12 12.555 1.660 0.724 0.788 0.818 0.636 CB 1.255 12 residues pruned to eliminate duplicates Z: 10 6.494 1.325 0.408 0.806 1.000 0.556 CB 0.888 10 residues pruned to eliminate duplicates Z: 8 5.521 1.939 0.255 0.815 0.857 0.857 CB 0.761 13 residues pruned to eliminate duplicates 10 1.662 1.277 0.043 0.130 0.667 0.444 O 0.991 ? Z: 13 10.071 1.403 0.759 0.763 0.917 0.750 CA 1.018 12 residues pruned to eliminate duplicates Z: 10 3.366 1.353 0.507 0.163 0.889 0.556 O 0.934 Z: 16 9.146 1.543 0.606 0.518 0.867 0.667 CA 1.080 16 residues pruned to eliminate duplicates Z: 12 17.288 1.787 0.660 0.874 1.000 0.727 CA 1.279 12 residues pruned to eliminate duplicates Z: 21 14.565 1.683 0.223 0.878 0.950 0.850 CB 1.209 21 residues pruned to eliminate duplicates Z: 11 3.535 1.515 0.456 0.211 0.800 0.500 CB 0.891 7 residues pruned to eliminate duplicates Z: 8 3.611 1.556 0.226 0.539 0.857 0.571 CB 0.803 7 residues pruned to eliminate duplicates Z: 6 3.216 1.361 0.175 0.468 0.800 0.400 O 1.162 Z: 7 2.390 1.437 0.169 0.356 0.833 0.500 CB 0.814 Z: 6 3.274 1.476 0.534 0.447 0.800 0.600 N 0.853 Z: 13 15.239 1.706 0.637 0.757 0.917 0.667 CA 1.367 13 residues pruned to eliminate duplicates Z: 6 2.277 1.212 0.210 0.489 0.800 0.800 O 0.878 Z: 7 3.826 1.529 0.286 0.380 0.833 0.333 O 1.083 6 1.953 1.335 0.333 0.369 0.600 0.400 N 0.941 ? Z: 10 2.846 1.239 0.397 0.393 0.889 0.667 CB 0.690 Z: 21 8.669 1.507 0.579 0.435 0.800 0.500 CB 1.090 14 residues pruned to eliminate duplicates Z: 12 9.762 1.539 0.676 0.763 0.909 0.636 CA 0.995 12 residues pruned to eliminate duplicates Z: 13 13.399 1.675 0.523 0.830 0.917 0.833 CB 1.243 13 residues pruned to eliminate duplicates Z: 13 10.945 1.531 0.462 0.847 1.000 0.667 CA 1.048 12 residues pruned to eliminate duplicates Z: 18 12.220 1.733 0.635 0.569 0.882 0.529 CB 1.110 18 residues pruned to eliminate duplicates 6 1.756 1.258 0.412 0.405 0.600 0.400 N 0.814 ? Z: 44 18.059 1.652 0.424 0.573 0.884 0.674 CB 1.234 65 residues pruned to eliminate duplicates Z: 15 6.350 1.467 0.514 0.367 0.857 0.500 CB 1.029 15 residues pruned to eliminate duplicates Z: 9 5.902 1.493 0.629 0.826 1.000 0.500 CB 0.647 9 residues pruned to eliminate duplicates Z: 16 10.308 1.706 0.299 0.528 0.933 0.667 CA 1.251 16 residues pruned to eliminate duplicates Z: 6 3.622 1.402 0.832 0.420 0.600 0.600 N 1.142 Z: 11 12.802 1.636 1.170 0.807 0.900 0.300 CA 0.969 10 residues pruned to eliminate duplicates Z: 10 5.345 1.434 0.531 0.236 0.889 0.444 CA 1.239 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 3.187 1.400 0.953 0.160 0.667 0.500 O 1.081 7 residues pruned to eliminate duplicates Z: 9 4.681 1.747 0.325 0.124 0.875 0.500 CA 1.310 9 residues pruned to eliminate duplicates Z: 11 5.843 1.608 0.281 0.317 1.000 0.300 CA 1.099 11 residues pruned to eliminate duplicates Z: 11 5.786 1.705 0.210 0.272 0.900 0.500 CB 1.277 11 residues pruned to eliminate duplicates Z: 7 2.735 1.490 0.475 0.300 0.833 0.500 CB 0.762 7 residues pruned to eliminate duplicates Z: 6 4.829 1.633 0.476 0.283 1.000 0.400 CA 1.144 7 residues pruned to eliminate duplicates Z: 7 3.762 1.316 0.505 0.621 0.667 0.500 CA 1.038 7 residues pruned to eliminate duplicates Z: 23 12.635 1.744 0.645 0.487 0.773 0.545 CB 1.231 23 residues pruned to eliminate duplicates Z: 13 18.327 1.893 0.705 0.672 0.917 0.583 N 1.526 13 residues pruned to eliminate duplicates Z: 12 19.419 1.964 0.851 0.703 0.909 0.545 N 1.473 12 residues pruned to eliminate duplicates Z: 15 13.246 1.821 0.625 0.597 0.786 0.500 N 1.387 15 residues pruned to eliminate duplicates Z: 26 20.764 1.805 0.693 0.580 0.920 0.720 N 1.368 12 residues pruned to eliminate duplicates Z: 13 16.847 1.771 0.819 0.869 1.000 0.833 N 1.102 13 residues pruned to eliminate duplicates Z: 23 17.249 1.681 0.538 0.623 0.955 0.682 CB 1.328 24 residues pruned to eliminate duplicates Z: 12 20.077 1.926 0.775 0.885 1.000 1.000 N 1.279 12 residues pruned to eliminate duplicates Z: 13 18.459 1.916 0.699 0.740 0.917 0.750 N 1.441 13 residues pruned to eliminate duplicates Z: 15 16.063 1.754 0.958 0.690 0.929 0.643 N 1.131 15 residues pruned to eliminate duplicates Z: 25 15.026 1.678 0.645 0.546 0.875 0.500 N 1.215 25 residues pruned to eliminate duplicates Z: 19 16.004 1.687 0.853 0.577 1.000 0.667 CB 1.121 25 residues pruned to eliminate duplicates Z: 6 8.318 1.645 0.778 0.424 1.000 0.800 N 1.377 6 residues pruned to eliminate duplicates Z: 13 11.885 1.745 0.761 0.623 0.917 0.750 CB 1.085 13 residues pruned to eliminate duplicates Z: 13 10.158 1.790 0.604 0.497 0.917 0.667 CA 1.117 13 residues pruned to eliminate duplicates Z: 12 9.170 1.745 0.707 0.549 0.818 0.636 CA 1.082 12 residues pruned to eliminate duplicates Z: 12 11.886 1.785 0.656 0.627 0.909 0.818 CA 1.183 12 residues pruned to eliminate duplicates Z: 18 10.356 1.673 0.555 0.453 0.941 0.647 CA 1.076 18 residues pruned to eliminate duplicates Z: 19 11.821 1.652 0.656 0.517 1.000 0.667 CA 1.001 19 residues pruned to eliminate duplicates Z: 12 5.944 1.483 0.512 0.429 1.000 0.455 CB 0.861 12 residues pruned to eliminate duplicates Z: 10 4.764 1.478 0.248 0.369 0.889 0.444 CA 1.116 10 residues pruned to eliminate duplicates Z: 16 5.220 1.552 0.409 0.360 0.667 0.467 CB 1.075 16 residues pruned to eliminate duplicates Z: 15 6.061 1.545 0.637 0.445 1.000 0.643 CB 0.678 15 residues pruned to eliminate duplicates Z: 16 13.173 1.677 0.624 0.723 0.933 0.800 CB 1.094 16 residues pruned to eliminate duplicates Z: 9 7.401 1.576 0.779 0.618 0.875 0.750 CA 0.954 9 residues pruned to eliminate duplicates Z: 20 18.492 1.709 0.919 0.605 1.000 0.737 CB 1.170 20 residues pruned to eliminate duplicates Z: 10 6.656 1.486 0.907 0.581 0.778 0.667 CB 0.932 10 residues pruned to eliminate duplicates Z: 7 9.791 1.759 0.909 0.553 0.833 0.833 CB 1.356 7 residues pruned to eliminate duplicates Z: 8 10.334 1.819 0.679 0.496 0.857 0.571 CB 1.498 8 residues pruned to eliminate duplicates Z: 13 9.810 1.683 0.716 0.592 0.833 0.583 CB 1.077 13 residues pruned to eliminate duplicates Z: 26 18.583 1.736 0.960 0.608 0.840 0.760 CB 1.174 26 residues pruned to eliminate duplicates Z: 9 9.620 1.686 0.530 0.807 0.875 0.750 CB 1.153 9 residues pruned to eliminate duplicates Z: 26 19.330 1.755 0.859 0.590 0.880 0.720 CB 1.235 26 residues pruned to eliminate duplicates Z: 13 6.824 1.668 0.528 0.590 0.750 0.583 CB 0.945 13 residues pruned to eliminate duplicates Z: 19 8.200 1.654 0.438 0.486 0.833 0.611 CB 0.989 19 residues pruned to eliminate duplicates Z: 22 11.333 1.804 0.411 0.554 0.952 0.714 CB 0.968 22 residues pruned to eliminate duplicates Z: 6 3.610 1.534 0.609 0.417 0.800 0.400 CB 0.892 6 residues pruned to eliminate duplicates Z: 20 9.182 1.750 0.254 0.611 0.947 0.947 CB 0.911 20 residues pruned to eliminate duplicates Z: 19 13.810 1.826 0.402 0.662 1.000 0.889 CB 1.095 22 residues pruned to eliminate duplicates Z: 12 8.027 1.554 0.221 0.745 1.000 0.909 CB 1.025 12 residues pruned to eliminate duplicates Z: 18 11.482 1.758 0.404 0.505 0.824 0.765 CB 1.363 18 residues pruned to eliminate duplicates Z: 21 15.162 1.665 0.713 0.589 0.950 0.700 CB 1.150 21 residues pruned to eliminate duplicates Z: 24 11.469 1.698 0.485 0.542 0.957 0.826 CB 0.951 22 residues pruned to eliminate duplicates Z: 10 5.189 1.596 0.336 0.705 0.778 0.667 CB 0.865 10 residues pruned to eliminate duplicates Z: 25 13.018 1.746 0.352 0.573 0.958 0.750 CB 1.095 25 residues pruned to eliminate duplicates Z: 9 6.148 1.420 0.226 0.632 0.875 0.500 C 1.260 9 residues pruned to eliminate duplicates Z: 23 13.757 1.749 0.383 0.638 0.909 0.727 CB 1.172 23 residues pruned to eliminate duplicates Z: 28 17.168 1.799 0.465 0.690 0.963 0.778 CB 1.094 28 residues pruned to eliminate duplicates Z: 29 15.758 1.737 0.396 0.688 0.964 0.786 CB 1.072 29 residues pruned to eliminate duplicates Z: 24 17.381 1.801 0.526 0.732 0.957 0.826 CB 1.118 24 residues pruned to eliminate duplicates Z: 28 18.638 1.807 0.569 0.649 0.963 0.741 CB 1.143 27 residues pruned to eliminate duplicates Z: 14 14.608 1.707 0.896 0.872 0.923 0.615 CB 0.988 14 residues pruned to eliminate duplicates Z: 14 13.561 1.743 0.748 0.863 0.923 0.692 CB 0.981 14 residues pruned to eliminate duplicates Z: 25 17.869 1.835 0.530 0.749 0.958 0.792 CB 1.085 25 residues pruned to eliminate duplicates Z: 6 3.087 1.293 0.103 0.809 1.000 0.400 N 0.739 6 residues pruned to eliminate duplicates Z: 13 12.046 1.676 0.463 0.733 1.000 0.583 CB 1.151 13 residues pruned to eliminate duplicates Z: 14 13.879 1.647 0.491 0.756 1.000 0.692 CB 1.248 14 residues pruned to eliminate duplicates Z: 16 12.880 1.630 0.468 0.686 1.000 0.667 N 1.172 16 residues pruned to eliminate duplicates Z: 11 14.206 1.746 0.328 0.894 1.000 1.000 CB 1.390 11 residues pruned to eliminate duplicates Z: 13 13.727 1.722 0.556 0.763 0.917 0.833 CB 1.278 13 residues pruned to eliminate duplicates Z: 19 9.648 1.638 0.271 0.618 0.778 0.556 CB 1.256 20 residues pruned to eliminate duplicates Z: 11 9.274 1.680 0.183 0.856 0.900 0.900 CA 1.209 11 residues pruned to eliminate duplicates Z: 8 11.400 1.688 0.550 0.702 1.000 0.571 N 1.370 8 residues pruned to eliminate duplicates Z: 14 13.260 1.653 0.392 0.778 1.000 0.692 N 1.250 14 residues pruned to eliminate duplicates Z: 9 5.681 1.595 0.446 0.643 0.875 0.750 N 0.871 9 residues pruned to eliminate duplicates Z: 14 12.795 1.680 0.322 0.755 1.000 0.692 CB 1.273 14 residues pruned to eliminate duplicates Z: 9 4.092 1.530 0.531 0.349 1.000 0.500 CA 0.728 Z: 7 3.019 1.368 0.666 0.441 1.000 0.667 CA 0.575 9 residues pruned to eliminate duplicates Z: 14 11.187 1.634 0.450 0.865 1.000 0.769 CB 0.960 14 residues pruned to eliminate duplicates Z: 8 6.087 1.535 0.390 0.713 1.000 0.857 CB 0.888 6 residues pruned to eliminate duplicates Z: 13 13.150 1.686 0.397 0.904 1.000 0.833 CB 1.147 15 residues pruned to eliminate duplicates Z: 15 11.889 1.647 0.496 0.879 1.000 0.929 CB 0.935 14 residues pruned to eliminate duplicates Z: 14 13.342 1.662 0.403 0.883 0.923 0.769 CB 1.244 15 residues pruned to eliminate duplicates Z: 15 12.458 1.620 0.471 0.867 0.929 0.714 CB 1.101 15 residues pruned to eliminate duplicates Z: 13 5.532 1.592 0.321 0.486 0.833 0.583 CB 0.924 13 residues pruned to eliminate duplicates Z: 12 6.763 1.660 0.514 0.486 0.909 0.636 CB 0.905 12 residues pruned to eliminate duplicates Z: 17 11.588 1.588 0.538 0.765 0.938 0.688 CB 1.000 17 residues pruned to eliminate duplicates Z: 14 12.949 1.705 0.629 0.841 0.923 0.692 CB 1.044 14 residues pruned to eliminate duplicates Z: 15 15.838 1.594 0.739 0.903 1.000 0.786 CB 1.088 14 residues pruned to eliminate duplicates Z: 14 16.304 1.667 0.992 0.915 1.000 0.692 CB 0.962 14 residues pruned to eliminate duplicates Z: 15 6.734 1.587 0.337 0.545 0.857 0.500 CB 0.947 15 residues pruned to eliminate duplicates Z: 12 8.363 1.641 0.569 0.621 0.818 0.636 CB 1.068 12 residues pruned to eliminate duplicates Z: 8 6.310 1.675 0.705 0.758 0.857 0.714 CB 0.774 Z: 8 5.158 1.552 0.769 0.366 0.714 0.286 CB 1.147 8 residues pruned to eliminate duplicates Z: 15 8.241 1.565 0.678 0.517 0.786 0.714 CB 1.050 23 residues pruned to eliminate duplicates Z: 12 13.630 1.711 0.819 0.604 1.000 0.818 CA 1.196 10 residues pruned to eliminate duplicates Z: 12 12.298 1.625 0.771 0.783 1.000 0.545 CB 1.004 15 residues pruned to eliminate duplicates Z: 13 14.282 1.584 1.080 0.824 0.917 0.500 CB 1.031 12 residues pruned to eliminate duplicates Z: 12 12.215 1.677 0.775 0.802 0.909 0.545 CB 1.045 12 residues pruned to eliminate duplicates Z: 17 14.410 1.699 0.864 0.747 0.938 0.812 CB 0.974 17 residues pruned to eliminate duplicates Z: 24 12.028 1.624 0.892 0.528 0.783 0.522 CB 1.014 24 residues pruned to eliminate duplicates Z: 18 13.977 1.709 0.753 0.673 0.882 0.706 CB 1.093 18 residues pruned to eliminate duplicates Z: 17 12.514 1.700 0.750 0.623 0.875 0.625 CB 1.071 17 residues pruned to eliminate duplicates Z: 14 7.363 1.664 0.841 0.285 0.769 0.462 CB 1.103 14 residues pruned to eliminate duplicates Z: 16 12.236 1.702 0.774 0.736 0.933 0.667 CB 0.906 18 residues pruned to eliminate duplicates Z: 8 11.186 1.696 0.681 0.776 1.000 0.571 CB 1.162 8 residues pruned to eliminate duplicates Z: 9 6.464 1.584 0.429 0.618 0.875 0.375 CB 1.032 9 residues pruned to eliminate duplicates Z: 25 17.482 1.725 0.602 0.580 0.958 0.667 CB 1.248 25 residues pruned to eliminate duplicates Z: 8 5.854 1.526 0.428 0.590 1.000 0.857 CB 0.932 8 residues pruned to eliminate duplicates Z: 8 8.461 1.736 0.661 0.614 1.000 0.714 CB 0.996 8 residues pruned to eliminate duplicates Z: 9 6.190 1.681 0.501 0.551 0.875 0.375 CB 0.943 9 residues pruned to eliminate duplicates Z: 30 16.918 1.629 0.517 0.567 0.931 0.655 CA 1.280 30 residues pruned to eliminate duplicates Z: 12 4.960 1.419 0.589 0.313 0.818 0.273 N 0.996 12 residues pruned to eliminate duplicates Z: 19 13.202 1.671 0.613 0.582 0.889 0.667 CA 1.200 19 residues pruned to eliminate duplicates Z: 24 17.608 1.746 0.587 0.615 0.957 0.739 CA 1.242 24 residues pruned to eliminate duplicates Z: 28 17.570 1.688 0.666 0.586 0.963 0.704 CB 1.150 28 residues pruned to eliminate duplicates Z: 16 13.158 1.764 0.627 0.536 0.867 0.533 CA 1.319 16 residues pruned to eliminate duplicates Z: 16 13.751 1.800 0.556 0.570 0.867 0.600 CA 1.368 16 residues pruned to eliminate duplicates Z: 14 9.436 1.819 0.245 0.491 0.923 0.615 CA 1.264 14 residues pruned to eliminate duplicates Z: 15 9.527 1.812 0.208 0.547 0.929 0.643 CB 1.196 15 residues pruned to eliminate duplicates Z: 20 13.849 1.714 0.434 0.534 1.000 0.579 CA 1.249 20 residues pruned to eliminate duplicates Z: 15 11.570 1.842 0.404 0.501 0.857 0.571 CA 1.393 15 residues pruned to eliminate duplicates Z: 20 10.957 1.734 0.406 0.454 0.842 0.474 CA 1.284 20 residues pruned to eliminate duplicates Z: 19 12.855 1.756 0.506 0.482 0.889 0.667 CA 1.312 19 residues pruned to eliminate duplicates Z: 19 14.517 1.740 0.547 0.570 0.889 0.722 CA 1.337 19 residues pruned to eliminate duplicates Z: 19 13.843 1.731 0.552 0.491 0.944 0.389 CB 1.299 19 residues pruned to eliminate duplicates Z: 28 15.882 1.700 0.525 0.525 0.926 0.593 CB 1.243 28 residues pruned to eliminate duplicates Z: 15 18.469 1.833 0.814 0.615 1.000 0.714 CA 1.332 15 residues pruned to eliminate duplicates Z: 18 17.892 1.744 0.793 0.661 0.941 0.765 CA 1.270 18 residues pruned to eliminate duplicates Z: 17 13.655 1.804 0.495 0.541 0.938 0.625 CA 1.296 17 residues pruned to eliminate duplicates Z: 22 15.744 1.724 0.691 0.581 0.905 0.524 CB 1.205 21 residues pruned to eliminate duplicates Z: 7 3.851 1.301 0.795 0.538 1.000 0.833 CA 0.648 Z: 8 6.941 1.287 0.490 0.800 1.000 0.714 CA 1.052 8 residues pruned to eliminate duplicates Z: 10 5.725 1.423 0.365 0.659 1.000 0.667 CB 0.847 10 residues pruned to eliminate duplicates Z: 10 4.843 1.417 0.348 0.566 0.889 0.556 CB 0.892 10 residues pruned to eliminate duplicates Z: 9 4.743 1.376 0.314 0.641 0.875 0.375 CB 0.929 9 residues pruned to eliminate duplicates Z: 7 3.530 1.458 0.564 0.709 0.667 0.667 CB 0.784 Z: 6 2.482 1.605 -0.113 0.531 0.800 0.800 CB 0.945 5 residues pruned to eliminate duplicates Z: 6 2.998 1.643 0.191 0.493 1.000 0.600 CB 0.690 6 residues pruned to eliminate duplicates Z: 10 4.880 1.748 0.046 0.425 0.889 0.556 N 1.082 10 residues pruned to eliminate duplicates Z: 25 12.096 1.796 0.314 0.393 0.875 0.542 CA 1.340 58 residues pruned to eliminate duplicates Z: 6 5.896 1.667 0.663 0.391 1.000 1.000 CA 1.067 6 residues pruned to eliminate duplicates Z: 16 10.380 1.945 0.348 0.500 0.933 0.467 CA 1.095 16 residues pruned to eliminate duplicates Z: 16 12.367 1.939 0.447 0.434 0.933 0.533 CA 1.307 16 residues pruned to eliminate duplicates Z: 16 9.762 1.908 0.314 0.390 0.933 0.333 CA 1.209 16 residues pruned to eliminate duplicates Z: 20 9.503 1.846 0.154 0.404 0.895 0.474 CB 1.266 20 residues pruned to eliminate duplicates Z: 12 7.702 1.920 0.559 0.347 0.818 0.545 CA 1.119 12 residues pruned to eliminate duplicates Z: 23 9.513 1.830 0.317 0.360 0.909 0.591 CA 1.076 21 residues pruned to eliminate duplicates Z: 8 6.702 1.596 0.388 0.511 1.000 0.571 CA 1.131 6 residues pruned to eliminate duplicates Z: 6 6.778 1.693 0.329 0.803 1.000 0.600 CB 1.034 6 residues pruned to eliminate duplicates Z: 8 4.319 1.416 0.287 0.477 0.857 0.286 CA 1.070 8 residues pruned to eliminate duplicates Z: 12 5.737 1.400 0.383 0.676 1.000 0.455 CB 0.760 12 residues pruned to eliminate duplicates Z: 10 7.088 1.443 0.263 0.818 1.000 0.778 CB 0.984 11 residues pruned to eliminate duplicates Z: 10 5.232 1.421 0.290 0.836 0.889 0.778 CB 0.801 10 residues pruned to eliminate duplicates Z: 7 4.131 1.400 0.962 0.825 0.833 0.500 CB 0.556 7 residues pruned to eliminate duplicates Z: 9 6.051 1.400 0.238 0.823 1.000 0.625 CB 0.933 9 residues pruned to eliminate duplicates Z: 15 12.162 1.870 0.393 0.712 0.929 0.643 CB 1.108 15 residues pruned to eliminate duplicates Z: 15 11.662 1.796 0.225 0.711 0.929 0.714 CB 1.261 15 residues pruned to eliminate duplicates Z: 15 15.805 1.846 0.507 0.719 0.929 0.643 CB 1.341 15 residues pruned to eliminate duplicates Z: 25 19.265 1.769 0.537 0.684 0.917 0.667 CB 1.332 25 residues pruned to eliminate duplicates Z: 25 20.112 1.765 0.576 0.698 1.000 0.625 CB 1.233 26 residues pruned to eliminate duplicates Z: 13 18.424 1.821 0.563 0.824 1.000 0.750 CB 1.411 13 residues pruned to eliminate duplicates Z: 13 17.245 1.866 0.530 0.821 1.000 0.917 CA 1.319 13 residues pruned to eliminate duplicates Z: 12 18.798 1.909 0.811 0.840 0.909 0.818 CB 1.346 12 residues pruned to eliminate duplicates Z: 13 17.052 1.859 0.496 0.786 1.000 0.917 CB 1.376 13 residues pruned to eliminate duplicates Z: 15 14.821 1.853 0.569 0.694 0.857 0.571 CB 1.330 15 residues pruned to eliminate duplicates Z: 13 14.853 1.847 0.767 0.745 0.917 0.667 CB 1.151 13 residues pruned to eliminate duplicates Z: 15 10.503 1.779 0.192 0.653 0.929 0.714 CA 1.237 15 residues pruned to eliminate duplicates Z: 14 12.164 1.837 0.245 0.702 0.923 0.692 CA 1.329 14 residues pruned to eliminate duplicates Z: 8 8.764 1.714 0.851 0.569 0.857 0.571 CA 1.139 8 residues pruned to eliminate duplicates Z: 12 8.570 1.683 0.933 0.618 0.727 0.455 CA 0.977 12 residues pruned to eliminate duplicates Z: 11 11.346 1.729 1.012 0.716 0.800 0.500 CA 1.060 11 residues pruned to eliminate duplicates Z: 20 9.366 1.706 0.647 0.517 0.737 0.368 CA 1.020 20 residues pruned to eliminate duplicates Z: 17 14.690 1.850 0.785 0.665 0.875 0.625 CA 1.091 17 residues pruned to eliminate duplicates Z: 16 15.482 1.851 0.694 0.719 0.867 0.667 CA 1.207 16 residues pruned to eliminate duplicates Z: 20 16.026 1.826 0.586 0.680 0.842 0.526 CA 1.278 20 residues pruned to eliminate duplicates Z: 22 12.477 1.735 0.516 0.588 0.857 0.619 CA 1.110 22 residues pruned to eliminate duplicates Z: 7 7.308 1.694 0.609 0.722 0.833 0.833 CB 1.075 7 residues pruned to eliminate duplicates Z: 13 5.635 1.730 0.400 0.216 0.917 0.417 CB 1.023 16 residues pruned to eliminate duplicates Z: 6 3.735 1.446 0.979 0.260 1.000 0.200 N 0.768 Z: 6 2.392 1.343 0.675 0.458 1.000 0.800 N 0.496 6 1.222 1.281 0.537 0.332 0.600 0.600 CA 0.556 ? Z: 19 18.878 1.686 0.686 0.751 1.000 0.833 CA 1.251 19 residues pruned to eliminate duplicates Z: 28 19.469 1.783 0.589 0.576 0.963 0.704 CB 1.276 16 residues pruned to eliminate duplicates Z: 15 17.824 1.724 0.685 0.853 0.929 0.786 CA 1.305 15 residues pruned to eliminate duplicates Z: 18 15.296 1.733 0.483 0.672 0.941 0.765 CA 1.309 18 residues pruned to eliminate duplicates Z: 20 16.510 1.786 0.611 0.625 0.842 0.579 CA 1.390 20 residues pruned to eliminate duplicates Z: 31 23.108 1.798 0.813 0.542 0.933 0.767 CB 1.332 40 residues pruned to eliminate duplicates Z: 16 16.472 1.653 0.595 0.854 1.000 0.800 CA 1.191 16 residues pruned to eliminate duplicates Z: 29 19.802 1.800 0.574 0.541 0.964 0.571 CB 1.316 29 residues pruned to eliminate duplicates Z: 29 19.465 1.802 0.562 0.567 0.964 0.786 CB 1.271 29 residues pruned to eliminate duplicates Z: 35 18.290 1.766 0.588 0.478 0.971 0.588 CB 1.179 35 residues pruned to eliminate duplicates Z: 18 21.456 1.772 0.946 0.691 0.941 0.765 CA 1.346 18 residues pruned to eliminate duplicates Z: 31 20.315 1.788 0.689 0.520 0.967 0.667 CB 1.246 31 residues pruned to eliminate duplicates Z: 17 18.490 1.802 0.817 0.738 0.875 0.812 CB 1.303 17 residues pruned to eliminate duplicates Z: 13 15.890 1.728 1.077 0.630 0.917 0.833 CB 1.234 14 residues pruned to eliminate duplicates Z: 12 18.633 1.775 1.180 0.794 1.000 0.727 CB 1.122 13 residues pruned to eliminate duplicates Z: 11 19.515 1.799 1.141 0.829 1.000 0.700 CB 1.205 11 residues pruned to eliminate duplicates Z: 9 4.920 1.722 0.288 0.258 0.750 0.375 CB 1.379 13 residues pruned to eliminate duplicates Z: 21 15.413 1.646 0.455 0.866 1.000 0.600 CB 1.054 21 residues pruned to eliminate duplicates Z: 10 8.547 1.777 0.528 0.765 0.889 0.778 CB 0.934 12 residues pruned to eliminate duplicates Z: 21 13.157 1.763 0.226 0.797 0.950 0.550 CB 1.105 20 residues pruned to eliminate duplicates Z: 14 11.889 1.751 0.432 0.820 0.923 0.692 CB 1.079 14 residues pruned to eliminate duplicates Z: 13 15.873 1.910 0.776 0.816 0.917 0.583 CB 1.120 13 residues pruned to eliminate duplicates Z: 20 14.889 1.771 0.410 0.790 0.947 0.684 CB 1.119 20 residues pruned to eliminate duplicates Z: 15 10.666 1.785 0.521 0.664 0.929 0.714 CB 0.971 15 residues pruned to eliminate duplicates Z: 14 12.006 1.845 0.541 0.725 0.923 0.462 CB 1.036 14 residues pruned to eliminate duplicates Z: 15 13.045 1.863 0.429 0.692 1.000 0.357 CB 1.099 15 residues pruned to eliminate duplicates Z: 6 5.358 1.804 0.597 0.466 0.800 0.600 CB 1.076 7 residues pruned to eliminate duplicates Z: 16 10.904 1.636 0.669 0.758 0.733 0.400 N 1.118 16 residues pruned to eliminate duplicates Z: 10 5.828 1.723 0.444 0.588 0.667 0.333 CA 1.077 6 residues pruned to eliminate duplicates Z: 12 9.970 1.531 0.474 0.790 1.000 0.727 CB 1.032 12 residues pruned to eliminate duplicates Z: 18 5.959 1.402 0.481 0.551 0.824 0.294 CB 0.804 18 residues pruned to eliminate duplicates Z: 20 9.147 1.629 0.449 0.434 0.842 0.263 CB 1.130 20 residues pruned to eliminate duplicates Z: 12 8.401 1.724 0.495 0.553 0.727 0.455 CB 1.284 12 residues pruned to eliminate duplicates Z: 13 10.108 1.587 0.498 0.561 0.917 0.417 CA 1.263 13 residues pruned to eliminate duplicates Z: 6 5.442 1.712 0.229 0.552 1.000 0.800 CA 1.099 6 residues pruned to eliminate duplicates Z: 16 8.211 1.596 0.891 0.415 0.800 0.400 CB 0.960 16 residues pruned to eliminate duplicates 6 1.513 1.642 0.578 0.298 0.600 0.600 CB 0.545 ? Z: 13 10.469 1.564 0.574 0.481 0.917 0.667 CB 1.366 Z: 10 9.473 1.539 0.507 0.728 1.000 0.556 CA 1.109 23 residues pruned to eliminate duplicates Z: 7 7.881 1.756 0.295 0.652 1.000 0.500 CB 1.228 7 residues pruned to eliminate duplicates Z: 10 5.654 1.483 0.412 0.381 1.000 0.556 N 1.022 Z: 7 6.361 1.743 0.202 0.633 0.833 0.667 CB 1.312 17 residues pruned to eliminate duplicates Z: 14 8.007 1.542 0.476 0.438 0.923 0.538 CB 1.127 14 residues pruned to eliminate duplicates Z: 10 8.025 1.598 0.575 0.520 0.889 0.333 CB 1.172 10 residues pruned to eliminate duplicates Z: 13 5.142 1.488 0.608 0.399 0.667 0.167 CB 1.035 11 residues pruned to eliminate duplicates Z: 8 6.284 1.383 0.665 0.844 0.857 0.857 CA 0.895 8 residues pruned to eliminate duplicates Z: 10 6.740 1.458 0.373 0.683 0.889 0.333 CA 1.067 19 residues pruned to eliminate duplicates Z: 14 11.245 1.558 0.657 0.824 0.923 0.692 CB 0.988 14 residues pruned to eliminate duplicates Z: 42 22.048 1.770 0.537 0.557 0.951 0.634 CB 1.259 46 residues pruned to eliminate duplicates Z: 11 9.271 1.654 0.492 0.696 0.900 0.700 N 1.103 11 residues pruned to eliminate duplicates Z: 30 23.796 1.701 0.821 0.749 0.931 0.690 CA 1.227 27 residues pruned to eliminate duplicates Z: 13 8.986 1.635 0.333 0.737 0.833 0.667 N 1.155 13 residues pruned to eliminate duplicates Z: 44 22.098 1.723 0.692 0.493 0.907 0.581 N 1.284 44 residues pruned to eliminate duplicates Z: 15 6.162 1.475 0.398 0.300 0.857 0.286 CB 1.164 15 residues pruned to eliminate duplicates Z: 7 5.648 1.689 0.535 0.538 0.833 0.667 CB 1.029 6 residues pruned to eliminate duplicates Z: 13 15.782 1.674 0.577 0.831 1.000 0.667 CA 1.296 14 residues pruned to eliminate duplicates Z: 14 13.119 1.624 0.487 0.772 1.000 0.615 CA 1.185 14 residues pruned to eliminate duplicates Z: 12 9.944 1.659 0.395 0.806 0.818 0.636 CB 1.213 12 residues pruned to eliminate duplicates Z: 12 4.953 1.636 0.494 0.469 0.727 0.364 CB 0.867 12 residues pruned to eliminate duplicates Z: 17 9.401 1.668 0.691 0.623 0.750 0.250 CB 0.989 17 residues pruned to eliminate duplicates Z: 11 6.675 1.673 0.746 0.564 0.600 0.500 CB 1.132 11 residues pruned to eliminate duplicates Z: 13 11.252 1.654 0.474 0.719 0.917 0.417 CB 1.192 13 residues pruned to eliminate duplicates Z: 9 14.929 1.900 0.438 0.676 1.000 0.500 CB 1.643 8 residues pruned to eliminate duplicates Z: 10 7.128 1.663 0.080 0.748 0.889 0.444 CB 1.192 8 residues pruned to eliminate duplicates Z: 12 12.575 1.688 0.443 0.799 0.909 0.545 N 1.318 13 residues pruned to eliminate duplicates Z: 7 9.081 1.916 0.219 0.689 0.833 0.667 CB 1.602 7 residues pruned to eliminate duplicates Z: 12 17.579 1.879 0.545 0.791 1.000 0.727 CB 1.414 12 residues pruned to eliminate duplicates Z: 17 16.428 1.743 0.773 0.697 0.875 0.625 N 1.269 17 residues pruned to eliminate duplicates Z: 12 21.503 1.804 1.020 0.824 1.000 0.455 N 1.344 12 residues pruned to eliminate duplicates Z: 14 15.758 1.710 0.918 0.755 0.923 0.462 CB 1.151 14 residues pruned to eliminate duplicates Z: 13 17.173 1.778 0.792 0.776 0.917 0.667 CA 1.330 13 residues pruned to eliminate duplicates Z: 14 13.644 1.771 0.522 0.729 0.923 0.769 CB 1.238 14 residues pruned to eliminate duplicates Z: 8 7.868 1.634 0.789 0.609 1.000 1.000 N 0.917 8 residues pruned to eliminate duplicates Z: 18 14.007 1.842 0.433 0.703 0.824 0.824 CB 1.299 18 residues pruned to eliminate duplicates Z: 22 14.936 1.741 0.475 0.666 0.857 0.524 CB 1.270 22 residues pruned to eliminate duplicates Z: 25 15.313 1.716 0.464 0.596 0.875 0.375 CA 1.297 25 residues pruned to eliminate duplicates Z: 29 12.025 1.672 0.407 0.437 0.893 0.536 CB 1.154 29 residues pruned to eliminate duplicates Z: 14 7.898 1.609 0.272 0.514 0.923 0.308 CB 1.144 14 residues pruned to eliminate duplicates Z: 14 7.968 1.634 0.273 0.579 0.923 0.538 CB 1.067 14 residues pruned to eliminate duplicates Z: 16 7.250 1.623 0.277 0.522 0.867 0.333 CB 1.020 16 residues pruned to eliminate duplicates Z: 17 12.264 1.721 0.488 0.547 1.000 0.750 CB 1.144 17 residues pruned to eliminate duplicates Z: 18 9.994 1.680 0.463 0.510 0.882 0.647 CB 1.107 18 residues pruned to eliminate duplicates Z: 22 11.648 1.753 0.331 0.487 0.857 0.667 CA 1.288 22 residues pruned to eliminate duplicates Z: 17 11.018 1.743 0.430 0.489 0.938 0.875 CB 1.192 17 residues pruned to eliminate duplicates Z: 21 11.625 1.753 0.241 0.581 0.900 0.500 CB 1.228 21 residues pruned to eliminate duplicates Z: 24 16.458 1.753 0.524 0.576 1.000 0.609 CB 1.193 24 residues pruned to eliminate duplicates Z: 13 7.198 1.650 0.441 0.449 0.917 0.583 CB 1.005 13 residues pruned to eliminate duplicates Z: 19 10.697 1.676 0.578 0.393 0.889 0.556 CB 1.202 19 residues pruned to eliminate duplicates Z: 24 12.321 1.722 0.350 0.491 0.957 0.348 CB 1.167 24 residues pruned to eliminate duplicates Z: 27 12.743 1.739 0.469 0.455 0.885 0.538 CB 1.157 27 residues pruned to eliminate duplicates Z: 16 11.726 1.748 0.405 0.494 1.000 0.867 CA 1.240 16 residues pruned to eliminate duplicates Z: 19 8.361 1.718 0.320 0.424 0.778 0.556 CB 1.209 19 residues pruned to eliminate duplicates Z: 25 12.555 1.696 0.352 0.510 0.917 0.583 CA 1.207 25 residues pruned to eliminate duplicates Z: 48 21.164 1.633 0.502 0.578 0.979 0.660 CB 1.193 54 residues pruned to eliminate duplicates Z: 10 5.039 1.513 0.292 0.769 1.000 0.889 CA 0.677 10 residues pruned to eliminate duplicates Z: 31 14.066 1.694 0.300 0.562 0.933 0.700 CB 1.177 31 residues pruned to eliminate duplicates Z: 49 18.238 1.672 0.427 0.549 0.938 0.625 CB 1.122 49 residues pruned to eliminate duplicates Z: 41 17.192 1.692 0.532 0.542 0.925 0.650 CB 1.088 41 residues pruned to eliminate duplicates Z: 18 7.389 1.699 0.432 0.406 0.824 0.529 CB 0.988 18 residues pruned to eliminate duplicates Z: 39 16.154 1.672 0.489 0.536 0.947 0.605 CB 1.072 39 residues pruned to eliminate duplicates Z: 46 19.365 1.673 0.488 0.567 0.933 0.600 CB 1.164 46 residues pruned to eliminate duplicates Z: 18 8.718 1.574 0.296 0.533 0.941 0.471 CB 1.066 18 residues pruned to eliminate duplicates Z: 47 15.782 1.626 0.346 0.551 0.870 0.543 CB 1.163 47 residues pruned to eliminate duplicates Z: 11 11.079 1.596 0.621 0.632 1.000 0.500 CB 1.197 11 residues pruned to eliminate duplicates Z: 20 10.254 1.561 0.390 0.473 0.895 0.263 CB 1.246 20 residues pruned to eliminate duplicates Z: 14 12.302 1.702 0.605 0.575 0.923 0.231 CB 1.259 14 residues pruned to eliminate duplicates Z: 14 9.836 1.656 0.709 0.626 0.923 0.615 CB 0.928 14 residues pruned to eliminate duplicates Z: 19 8.532 1.590 0.290 0.438 0.889 0.556 CB 1.177 19 residues pruned to eliminate duplicates Z: 13 8.560 1.666 0.508 0.653 0.833 0.667 CB 1.024 13 residues pruned to eliminate duplicates Z: 15 9.815 1.712 0.714 0.538 0.786 0.500 CB 1.096 15 residues pruned to eliminate duplicates Z: 14 9.123 1.702 0.744 0.595 0.846 0.615 N 0.921 14 residues pruned to eliminate duplicates Z: 17 11.323 1.700 0.429 0.672 0.938 0.500 CB 1.060 17 residues pruned to eliminate duplicates Z: 7 7.487 1.685 0.447 0.715 0.833 0.667 N 1.238 7 residues pruned to eliminate duplicates Z: 6 3.969 1.501 0.412 0.585 1.000 0.200 CA 0.772 6 residues pruned to eliminate duplicates Z: 14 3.974 1.499 0.507 0.174 0.846 0.231 CB 0.855 14 residues pruned to eliminate duplicates Z: 11 8.205 1.642 0.558 0.541 0.900 0.700 CA 1.082 11 residues pruned to eliminate duplicates Z: 10 9.060 1.617 0.643 0.734 1.000 0.778 CA 0.922 10 residues pruned to eliminate duplicates Z: 10 11.827 1.707 0.664 0.756 1.000 0.778 CA 1.105 11 residues pruned to eliminate duplicates Z: 6 2.483 1.563 0.613 0.338 0.800 0.600 CA 0.657 Z: 6 3.745 1.314 0.543 0.446 0.800 0.800 CB 1.091 Z: 14 8.471 1.588 0.375 0.734 0.923 0.385 CB 0.945 14 residues pruned to eliminate duplicates Z: 27 19.908 1.804 0.502 0.666 0.923 0.654 CB 1.338 27 residues pruned to eliminate duplicates Z: 33 21.892 1.698 0.635 0.583 0.938 0.688 CA 1.372 39 residues pruned to eliminate duplicates Z: 15 13.005 1.610 0.565 0.775 1.000 0.643 CB 1.082 15 residues pruned to eliminate duplicates Z: 35 16.832 1.617 0.748 0.503 0.882 0.529 CB 1.154 35 residues pruned to eliminate duplicates Z: 19 15.752 1.818 0.353 0.565 0.944 0.722 CB 1.501 19 residues pruned to eliminate duplicates Z: 19 15.087 1.784 0.482 0.603 0.944 0.500 CB 1.291 19 residues pruned to eliminate duplicates Z: 19 14.116 1.834 0.334 0.606 0.833 0.611 CB 1.476 19 residues pruned to eliminate duplicates Z: 21 14.414 1.762 0.426 0.581 0.900 0.550 CB 1.319 21 residues pruned to eliminate duplicates Z: 43 19.833 1.681 0.677 0.511 0.833 0.500 CB 1.288 48 residues pruned to eliminate duplicates Z: 6 2.776 1.351 0.415 0.280 0.800 0.600 CA 1.040 6 residues pruned to eliminate duplicates Z: 26 12.591 1.743 0.423 0.449 0.800 0.400 CB 1.337 26 residues pruned to eliminate duplicates Z: 14 12.940 1.777 0.390 0.650 0.846 0.615 N 1.494 14 residues pruned to eliminate duplicates Z: 18 13.543 1.833 0.270 0.543 0.941 0.647 CB 1.438 18 residues pruned to eliminate duplicates Z: 18 14.924 1.757 0.468 0.522 0.941 0.588 CA 1.460 18 residues pruned to eliminate duplicates Z: 21 14.659 1.765 0.514 0.516 0.850 0.650 CB 1.419 21 residues pruned to eliminate duplicates Z: 16 14.441 1.784 0.453 0.528 0.933 0.667 CB 1.500 16 residues pruned to eliminate duplicates Z: 20 16.373 1.811 0.496 0.544 0.947 0.684 CB 1.401 20 residues pruned to eliminate duplicates Z: 26 14.336 1.661 0.458 0.493 0.840 0.560 N 1.420 26 residues pruned to eliminate duplicates Z: 22 13.170 1.709 0.303 0.566 0.952 0.619 CA 1.270 22 residues pruned to eliminate duplicates Z: 12 11.414 1.713 0.555 0.760 0.909 0.818 CB 1.128 12 residues pruned to eliminate duplicates Z: 10 12.959 1.802 0.306 0.865 1.000 0.667 CB 1.344 10 residues pruned to eliminate duplicates Z: 12 12.157 1.728 0.598 0.741 0.909 0.455 CB 1.177 12 residues pruned to eliminate duplicates Z: 12 11.301 1.725 0.459 0.725 0.909 0.364 CB 1.216 12 residues pruned to eliminate duplicates Z: 11 10.037 1.672 0.558 0.833 0.800 0.800 CA 1.143 11 residues pruned to eliminate duplicates Z: 12 11.707 1.633 0.608 0.741 0.909 0.727 CB 1.192 12 residues pruned to eliminate duplicates Z: 11 10.409 1.746 0.374 0.898 0.800 0.800 CB 1.227 11 residues pruned to eliminate duplicates Z: 23 13.840 1.690 0.665 0.698 0.864 0.545 CB 1.014 24 residues pruned to eliminate duplicates Z: 11 15.143 1.783 0.869 0.867 0.900 0.800 CB 1.168 12 residues pruned to eliminate duplicates Z: 12 11.101 1.648 0.634 0.735 0.909 0.545 CB 1.107 12 residues pruned to eliminate duplicates Z: 20 16.372 1.715 0.551 0.821 0.895 0.368 CB 1.194 22 residues pruned to eliminate duplicates Z: 21 9.552 1.576 0.469 0.713 0.800 0.500 CB 0.950 21 residues pruned to eliminate duplicates Z: 6 3.759 1.648 -0.135 0.677 0.800 0.000 CB 1.251 6 residues pruned to eliminate duplicates Z: 23 7.412 1.507 0.639 0.363 0.682 0.409 CB 1.088 27 residues pruned to eliminate duplicates Z: 11 10.424 1.593 0.704 0.684 0.900 0.700 CB 1.139 11 residues pruned to eliminate duplicates Z: 8 9.403 1.791 0.438 0.662 0.857 0.429 N 1.385 8 residues pruned to eliminate duplicates Z: 21 11.516 1.551 0.516 0.587 1.000 0.450 CB 1.007 21 residues pruned to eliminate duplicates Z: 11 7.617 1.538 0.484 0.659 0.800 0.400 CB 1.137 11 residues pruned to eliminate duplicates Z: 8 8.590 1.743 0.733 0.712 0.857 0.571 CB 1.034 8 residues pruned to eliminate duplicates Z: 16 6.689 1.521 0.635 0.484 0.733 0.667 CB 0.963 16 residues pruned to eliminate duplicates Z: 13 12.341 1.866 0.316 0.656 0.917 0.833 CB 1.369 13 residues pruned to eliminate duplicates Z: 19 8.871 1.716 0.183 0.473 0.833 0.611 CA 1.270 19 residues pruned to eliminate duplicates Z: 13 11.255 1.870 0.236 0.626 0.917 0.667 CA 1.361 13 residues pruned to eliminate duplicates Z: 13 10.630 1.855 0.261 0.582 0.917 0.500 CA 1.323 13 residues pruned to eliminate duplicates Z: 32 16.412 1.779 0.390 0.508 0.871 0.452 CB 1.357 32 residues pruned to eliminate duplicates Z: 13 8.856 1.862 0.098 0.597 0.917 0.750 CA 1.244 13 residues pruned to eliminate duplicates Z: 13 10.837 1.875 0.281 0.622 0.917 0.917 CA 1.267 13 residues pruned to eliminate duplicates Z: 14 9.943 1.809 0.406 0.570 0.769 0.692 CA 1.317 53 residues pruned to eliminate duplicates Z: 13 9.544 1.599 0.204 0.823 1.000 0.667 CA 1.082 13 residues pruned to eliminate duplicates Z: 30 19.612 1.787 0.474 0.607 0.966 0.690 CB 1.293 29 residues pruned to eliminate duplicates Z: 13 10.465 1.640 0.188 0.909 1.000 0.833 CA 1.100 13 residues pruned to eliminate duplicates Z: 44 24.156 1.746 0.496 0.647 0.953 0.581 CB 1.289 44 residues pruned to eliminate duplicates Z: 12 8.828 1.571 0.393 0.792 0.909 0.455 CA 1.035 12 residues pruned to eliminate duplicates Z: 24 17.750 1.907 0.260 0.522 1.000 0.522 CB 1.508 24 residues pruned to eliminate duplicates Z: 27 19.350 1.836 0.413 0.503 1.000 0.577 CA 1.459 22 residues pruned to eliminate duplicates Z: 6 5.564 1.720 0.280 0.683 0.800 0.400 CB 1.194 6 residues pruned to eliminate duplicates Z: 22 17.984 1.958 0.484 0.530 0.905 0.667 CB 1.449 22 residues pruned to eliminate duplicates Z: 23 19.928 1.919 0.503 0.510 1.000 0.545 CB 1.459 23 residues pruned to eliminate duplicates Z: 48 23.895 1.732 0.518 0.654 0.915 0.596 CB 1.255 49 residues pruned to eliminate duplicates Z: 8 7.784 1.440 0.686 0.633 1.000 0.714 CA 1.069 8 residues pruned to eliminate duplicates Z: 24 18.820 1.863 0.423 0.552 0.957 0.609 CA 1.472 24 residues pruned to eliminate duplicates Z: 21 20.804 1.952 0.532 0.600 0.950 0.550 CB 1.489 27 residues pruned to eliminate duplicates Z: 6 3.571 1.755 0.752 0.363 0.800 0.400 CA 0.752 6 residues pruned to eliminate duplicates Z: 19 18.799 1.964 0.389 0.542 1.000 0.722 CA 1.559 19 residues pruned to eliminate duplicates Z: 31 19.628 1.813 0.394 0.636 1.000 0.633 CA 1.248 31 residues pruned to eliminate duplicates Z: 31 22.484 1.806 0.468 0.686 0.967 0.667 CA 1.350 31 residues pruned to eliminate duplicates Z: 34 18.288 1.751 0.433 0.612 0.939 0.667 CB 1.215 34 residues pruned to eliminate duplicates Z: 31 20.749 1.826 0.410 0.628 0.967 0.667 CA 1.349 31 residues pruned to eliminate duplicates Z: 31 17.685 1.778 0.354 0.618 0.900 0.633 CB 1.333 31 residues pruned to eliminate duplicates Z: 24 14.363 1.847 0.336 0.445 0.913 0.565 CB 1.405 24 residues pruned to eliminate duplicates Z: 32 18.600 1.802 0.361 0.609 0.903 0.613 CA 1.359 32 residues pruned to eliminate duplicates Z: 35 18.739 1.769 0.314 0.593 0.941 0.588 CB 1.344 35 residues pruned to eliminate duplicates Z: 34 17.311 1.789 0.241 0.597 0.939 0.697 CB 1.317 34 residues pruned to eliminate duplicates 7 1.634 1.302 -0.128 0.281 0.833 0.500 N 0.903 ? Z: 7 2.754 1.614 0.654 0.147 0.667 0.500 CB 0.977 6 residues pruned to eliminate duplicates 583 residues left after pruning, divided into chains as follows: A: 8 B: 9 C: 6 D: 7 E: 7 F: 10 G: 7 H: 7 I: 11 J: 27 K: 12 L: 25 M: 10 N: 7 O: 26 P: 21 Q: 61 R: 22 S: 9 T: 72 U: 50 V: 53 W: 42 X: 17 Y: 6 Z: 51 CC for partial structure against native data = 31.01 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.396, Connect. = 0.671 for dens.mod. cycle 1 = 0.300, Contrast = 0.462, Connect. = 0.694 for dens.mod. cycle 2 = 0.300, Contrast = 0.535, Connect. = 0.727 for dens.mod. cycle 3 = 0.300, Contrast = 0.541, Connect. = 0.731 for dens.mod. cycle 4 = 0.300, Contrast = 0.548, Connect. = 0.736 for dens.mod. cycle 5 = 0.300, Contrast = 0.551, Connect. = 0.738 for dens.mod. cycle 6 = 0.300, Contrast = 0.555, Connect. = 0.741 for dens.mod. cycle 7 = 0.300, Contrast = 0.557, Connect. = 0.743 for dens.mod. cycle 8 = 0.300, Contrast = 0.558, Connect. = 0.745 for dens.mod. cycle 9 = 0.300, Contrast = 0.559, Connect. = 0.746 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3993 peaks > 0.5 sigma used to seed fragment search Space for about 1077 unique residues taking solvent into account 755 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 11.479 1.785 0.522 0.423 0.812 0.500 CB 1.408 B: 7 7.159 1.814 0.378 0.846 0.833 0.833 CB 1.043 C: 21 8.662 1.825 0.120 0.340 0.900 0.600 CB 1.252 D: 26 26.490 1.951 0.540 0.725 0.920 0.880 N 1.565 E: 16 9.935 1.774 0.503 0.399 0.733 0.533 CB 1.459 16 residues pruned to eliminate duplicates F: 22 16.890 1.759 0.340 0.789 0.952 0.571 CA 1.274 G: 14 12.884 1.859 0.957 0.354 0.923 0.615 CA 1.246 H: 8 6.786 1.938 0.873 0.435 0.571 0.429 N 1.323 8 residues pruned to eliminate duplicates I: 13 9.006 1.689 0.587 0.535 0.833 0.750 CA 1.124 J: 7 3.238 1.802 0.201 0.310 0.667 0.333 CB 1.131 7 residues pruned to eliminate duplicates K: 8 11.564 1.868 0.571 0.808 1.000 0.714 CB 1.139 L: 14 26.795 1.889 0.947 0.826 1.000 0.538 CA 1.525 M: 14 15.552 1.846 0.471 0.892 1.000 1.000 CA 1.141 14 residues pruned to eliminate duplicates N: 19 17.587 1.742 0.652 0.799 0.944 0.833 CB 1.174 12 residues pruned to eliminate duplicates O: 12 15.169 1.826 0.347 0.836 0.909 0.818 N 1.531 P: 8 4.682 1.557 0.548 0.443 0.714 0.571 CA 1.089 Q: 13 17.163 1.855 0.816 0.733 0.917 0.667 N 1.301 13 residues pruned to eliminate duplicates R: 13 16.536 1.744 0.503 0.781 1.000 0.500 CA 1.422 12 residues pruned to eliminate duplicates S: 32 19.004 1.789 0.515 0.619 0.968 0.613 CA 1.162 T: 15 8.401 1.524 0.122 0.792 0.929 0.643 N 1.094 U: 10 5.665 1.565 0.306 0.595 0.889 0.667 CB 0.948 10 residues pruned to eliminate duplicates V: 12 22.037 2.079 0.557 0.775 1.000 0.727 CA 1.611 12 residues pruned to eliminate duplicates W: 15 13.265 2.009 0.377 0.504 0.857 0.643 CA 1.489 21 residues pruned to eliminate duplicates X: 12 18.490 1.716 0.675 0.901 1.000 0.727 CB 1.384 Y: 39 20.080 1.775 0.599 0.563 0.868 0.579 CB 1.243 Z: 14 20.644 1.890 0.633 0.767 1.000 0.692 N 1.465 14 residues pruned to eliminate duplicates Z: 14 15.552 1.788 0.660 0.767 1.000 0.692 CA 1.146 Z: 8 11.850 1.808 0.753 0.772 1.000 0.571 CB 1.111 8 residues pruned to eliminate duplicates Z: 13 18.922 1.753 0.700 0.804 1.000 0.750 N 1.406 13 residues pruned to eliminate duplicates Z: 13 11.873 1.677 0.650 0.693 0.833 0.500 CA 1.245 13 residues pruned to eliminate duplicates Z: 20 13.165 1.865 0.273 0.477 1.000 0.737 CA 1.301 17 residues pruned to eliminate duplicates Z: 11 13.409 1.786 0.306 0.813 1.000 1.000 CB 1.384 11 residues pruned to eliminate duplicates Z: 11 12.563 1.876 0.028 0.845 1.000 0.800 CA 1.533 11 residues pruned to eliminate duplicates Z: 13 20.432 1.766 0.710 0.837 1.000 0.917 CA 1.462 13 residues pruned to eliminate duplicates Z: 11 27.034 2.051 0.987 0.884 1.000 0.900 N 1.516 11 residues pruned to eliminate duplicates Z: 9 14.407 1.851 0.506 0.914 1.000 0.875 N 1.292 10 residues pruned to eliminate duplicates Z: 11 18.128 1.733 1.104 0.904 0.900 0.700 CA 1.244 7 residues pruned to eliminate duplicates Z: 20 11.789 1.895 0.559 0.395 0.842 0.632 CB 1.215 Z: 10 3.395 1.622 0.156 0.349 0.889 0.556 CB 0.800 Z: 15 8.895 1.781 0.240 0.380 0.857 0.643 CA 1.428 15 residues pruned to eliminate duplicates Z: 14 15.757 1.767 0.903 0.821 0.769 0.385 N 1.280 14 residues pruned to eliminate duplicates Z: 6 2.093 1.467 0.345 0.314 0.600 0.600 CA 0.971 Z: 12 17.057 1.777 0.637 0.872 1.000 0.818 CA 1.289 11 residues pruned to eliminate duplicates Z: 20 13.052 1.644 0.623 0.550 0.895 0.789 CA 1.194 36 residues pruned to eliminate duplicates Z: 13 23.290 1.865 0.953 0.853 1.000 0.583 CA 1.364 13 residues pruned to eliminate duplicates Z: 7 13.030 1.784 0.673 0.816 1.000 0.833 CA 1.354 Z: 25 14.408 1.726 0.757 0.416 0.917 0.458 CA 1.154 14 residues pruned to eliminate duplicates Z: 9 11.124 1.783 0.836 0.763 0.875 0.875 N 1.087 8 residues pruned to eliminate duplicates Z: 14 17.199 1.933 0.887 0.625 0.846 0.692 N 1.374 21 residues pruned to eliminate duplicates Z: 10 10.828 1.847 0.402 0.691 0.889 0.667 CA 1.316 Z: 7 7.622 1.807 0.367 0.855 1.000 1.000 CB 0.930 Z: 7 6.566 1.687 0.185 0.785 1.000 0.833 CB 1.043 Z: 7 7.955 1.728 0.481 0.832 1.000 0.667 CB 0.953 Z: 13 17.476 1.810 0.522 0.770 1.000 0.667 N 1.443 12 residues pruned to eliminate duplicates Z: 11 13.643 1.764 0.707 0.843 0.900 0.600 CB 1.185 Z: 10 10.647 1.687 0.436 0.799 1.000 0.667 CB 1.127 Z: 8 6.267 1.617 0.641 0.527 1.000 0.714 CB 0.869 8 residues pruned to eliminate duplicates Z: 24 15.499 1.580 0.412 0.843 0.957 0.696 CB 1.128 15 residues pruned to eliminate duplicates Z: 13 17.991 1.758 0.550 0.814 1.000 0.667 CA 1.450 13 residues pruned to eliminate duplicates Z: 8 6.497 1.534 0.335 0.754 0.714 0.429 CA 1.338 Z: 7 4.753 1.636 0.366 0.594 0.667 0.667 O 1.191 7 residues pruned to eliminate duplicates Z: 9 7.659 1.890 0.368 0.411 0.875 0.625 CA 1.314 9 residues pruned to eliminate duplicates Z: 8 5.010 1.654 0.360 0.737 0.857 0.857 CB 0.794 8 residues pruned to eliminate duplicates Z: 30 14.682 1.747 0.368 0.576 0.862 0.690 CA 1.230 30 residues pruned to eliminate duplicates Z: 16 8.749 1.775 0.112 0.353 1.000 0.533 CB 1.342 12 residues pruned to eliminate duplicates Z: 14 21.467 1.871 0.637 0.834 1.000 0.692 CB 1.458 14 residues pruned to eliminate duplicates Z: 8 13.907 1.802 0.789 0.808 1.000 1.000 CB 1.247 Z: 10 13.686 1.842 0.870 0.729 0.889 0.889 CB 1.213 Z: 10 5.541 1.485 0.546 0.303 0.889 0.333 N 1.126 Z: 14 14.972 1.659 0.641 0.855 0.846 0.692 CB 1.331 14 residues pruned to eliminate duplicates Z: 15 10.544 1.671 0.618 0.757 0.857 0.571 CA 0.967 15 residues pruned to eliminate duplicates Z: 20 9.350 1.681 0.543 0.409 0.684 0.526 CB 1.329 19 residues pruned to eliminate duplicates Z: 17 10.695 1.921 0.272 0.477 0.938 0.750 CB 1.195 17 residues pruned to eliminate duplicates Z: 12 15.147 1.837 0.502 0.836 0.909 0.909 CA 1.363 12 residues pruned to eliminate duplicates Z: 23 15.110 1.620 0.396 0.831 0.955 0.727 CB 1.121 23 residues pruned to eliminate duplicates Z: 9 12.531 1.757 1.093 0.629 0.750 0.750 O 1.424 Z: 20 11.735 1.712 0.454 0.438 0.895 0.526 CB 1.289 19 residues pruned to eliminate duplicates Z: 19 10.323 1.937 0.302 0.435 0.889 0.611 CB 1.161 19 residues pruned to eliminate duplicates Z: 9 6.445 1.781 0.456 0.708 0.750 0.500 CB 0.969 Z: 9 9.669 1.569 0.872 0.838 1.000 0.625 CB 0.870 9 residues pruned to eliminate duplicates Z: 9 8.855 1.560 0.612 0.852 1.000 0.625 CB 0.921 Z: 6 4.028 1.610 0.482 0.382 0.800 0.400 CB 1.070 Z: 7 8.468 1.909 0.686 0.772 0.833 0.833 CB 1.014 7 residues pruned to eliminate duplicates Z: 22 18.869 1.699 0.485 0.823 1.000 0.619 CB 1.234 24 residues pruned to eliminate duplicates Z: 11 14.901 1.747 0.563 0.837 0.900 0.800 N 1.435 11 residues pruned to eliminate duplicates Z: 12 15.000 1.686 0.835 0.783 0.909 0.545 CB 1.253 11 residues pruned to eliminate duplicates Z: 7 8.059 1.778 0.614 0.651 1.000 0.667 CA 0.996 Z: 11 14.498 1.762 0.759 0.876 0.900 0.800 CB 1.195 11 residues pruned to eliminate duplicates Z: 14 6.818 1.499 0.522 0.429 0.846 0.692 CB 1.055 Z: 13 12.338 1.585 0.674 0.876 1.000 0.500 CB 0.975 7 residues pruned to eliminate duplicates Z: 7 8.461 1.756 0.087 0.817 1.000 0.833 N 1.374 7 residues pruned to eliminate duplicates Z: 18 11.681 1.748 0.573 0.581 0.941 0.765 CB 1.013 20 residues pruned to eliminate duplicates Z: 8 9.532 1.710 0.443 0.867 1.000 0.857 CA 1.068 7 residues pruned to eliminate duplicates Z: 13 8.408 1.720 0.494 0.373 0.750 0.500 N 1.443 Z: 6 2.159 1.278 0.720 0.299 0.600 0.400 CB 0.917 Z: 11 13.202 1.783 0.448 0.885 1.000 0.900 CA 1.168 11 residues pruned to eliminate duplicates Z: 12 11.683 1.720 0.419 0.806 0.909 0.636 CB 1.216 12 residues pruned to eliminate duplicates Z: 12 15.708 1.638 0.878 0.889 1.000 0.545 CB 1.109 12 residues pruned to eliminate duplicates Z: 13 16.087 1.703 0.793 0.881 1.000 0.833 N 1.101 13 residues pruned to eliminate duplicates Z: 8 2.872 1.445 0.167 0.203 0.857 0.286 O 1.069 Z: 19 8.823 1.603 0.590 0.441 0.778 0.500 CA 1.115 19 residues pruned to eliminate duplicates Z: 28 18.567 1.871 0.505 0.501 0.889 0.556 CB 1.426 28 residues pruned to eliminate duplicates Z: 18 7.231 1.508 0.457 0.522 0.882 0.529 CB 0.885 Z: 8 4.571 1.545 0.184 0.775 1.000 0.857 CB 0.740 Z: 10 5.836 1.663 0.425 0.475 0.778 0.556 CB 1.083 Z: 16 14.256 1.643 0.603 0.800 0.933 0.667 CA 1.152 16 residues pruned to eliminate duplicates Z: 11 6.048 1.847 0.633 0.305 0.800 0.600 CB 0.984 Z: 23 11.601 1.734 0.494 0.523 0.818 0.591 CB 1.140 23 residues pruned to eliminate duplicates Z: 13 14.266 1.717 0.337 0.846 1.000 0.917 CA 1.333 13 residues pruned to eliminate duplicates Z: 10 15.814 1.951 0.555 0.798 1.000 1.000 CB 1.339 10 residues pruned to eliminate duplicates Z: 27 19.200 1.870 0.368 0.601 0.846 0.577 N 1.579 27 residues pruned to eliminate duplicates Z: 15 4.533 1.593 0.268 0.337 0.714 0.286 CB 1.003 10 residues pruned to eliminate duplicates Z: 16 13.700 1.691 0.655 0.621 0.933 0.733 CA 1.208 16 residues pruned to eliminate duplicates Z: 7 7.026 1.798 0.275 0.737 1.000 0.833 CB 1.012 6 residues pruned to eliminate duplicates Z: 10 8.432 1.578 1.142 0.558 0.778 0.556 CB 1.010 9 residues pruned to eliminate duplicates Z: 17 13.275 1.957 0.583 0.502 0.938 0.688 CB 1.140 17 residues pruned to eliminate duplicates Z: 20 7.163 1.686 0.174 0.416 0.842 0.421 CB 1.077 6 residues pruned to eliminate duplicates Z: 10 14.997 1.792 0.961 0.681 0.889 0.889 CB 1.355 11 residues pruned to eliminate duplicates Z: 8 8.370 1.519 0.697 0.860 0.857 0.571 CB 1.053 8 residues pruned to eliminate duplicates Z: 8 7.701 1.735 0.338 0.567 0.857 0.571 CB 1.372 Z: 11 23.144 2.027 0.836 0.857 1.000 0.900 CA 1.449 11 residues pruned to eliminate duplicates Z: 12 9.579 1.758 0.708 0.375 0.818 0.545 N 1.343 12 residues pruned to eliminate duplicates Z: 12 7.523 1.731 0.272 0.788 0.909 0.727 CB 0.880 11 residues pruned to eliminate duplicates Z: 9 4.192 1.620 0.183 0.482 0.750 0.750 CB 1.050 9 residues pruned to eliminate duplicates Z: 13 11.692 1.683 0.298 0.881 1.000 0.833 CB 1.118 Z: 8 8.854 1.626 0.547 0.811 1.000 0.714 CB 1.015 8 residues pruned to eliminate duplicates Z: 9 9.181 1.693 0.460 0.694 1.000 1.000 CA 1.099 Z: 6 3.230 1.356 1.100 0.280 0.600 0.400 O 1.085 Z: 11 5.131 1.473 0.641 0.785 0.700 0.400 CB 0.746 11 residues pruned to eliminate duplicates Z: 7 4.228 1.516 0.308 0.786 0.833 0.833 CB 0.812 Z: 12 10.548 1.729 0.553 0.804 0.909 0.545 CB 0.999 12 residues pruned to eliminate duplicates Z: 11 7.491 1.380 0.559 0.887 1.000 0.500 CB 0.794 9 residues pruned to eliminate duplicates Z: 21 10.971 1.655 0.513 0.421 0.900 0.650 CA 1.182 19 residues pruned to eliminate duplicates Z: 11 8.543 1.642 0.716 0.628 0.800 0.700 CB 1.063 10 residues pruned to eliminate duplicates Z: 10 10.468 1.766 0.609 0.556 0.889 0.667 CB 1.308 10 residues pruned to eliminate duplicates Z: 12 10.920 1.640 0.424 0.893 0.909 0.909 CB 1.113 12 residues pruned to eliminate duplicates Z: 9 10.411 1.678 0.502 0.861 1.000 0.750 N 1.074 9 residues pruned to eliminate duplicates Z: 6 4.396 1.904 0.192 0.743 0.800 0.800 CB 0.871 Z: 10 14.886 1.803 0.666 0.719 0.889 0.889 CB 1.523 10 residues pruned to eliminate duplicates Z: 6 3.507 1.448 0.890 0.601 0.600 0.200 N 0.868 Z: 22 15.385 1.670 0.507 0.783 0.952 0.571 CB 1.092 21 residues pruned to eliminate duplicates Z: 17 4.704 1.448 0.503 0.218 0.750 0.375 N 1.003 Z: 10 6.314 1.830 0.092 0.486 0.889 0.667 CB 1.201 10 residues pruned to eliminate duplicates Z: 11 8.621 1.614 0.223 0.582 1.000 0.700 CA 1.276 10 residues pruned to eliminate duplicates Z: 13 12.678 1.834 0.431 0.791 1.000 0.667 CB 1.080 13 residues pruned to eliminate duplicates Z: 10 7.818 1.706 0.477 0.559 0.778 0.556 CA 1.256 10 residues pruned to eliminate duplicates Z: 24 9.100 1.580 0.388 0.432 0.870 0.652 CA 1.068 24 residues pruned to eliminate duplicates Z: 8 6.601 1.780 0.619 0.633 1.000 1.000 CA 0.764 8 residues pruned to eliminate duplicates Z: 14 14.198 1.680 0.751 0.774 1.000 0.769 CA 1.051 14 residues pruned to eliminate duplicates Z: 13 7.276 1.566 0.699 0.751 0.917 0.583 CB 0.689 13 residues pruned to eliminate duplicates Z: 6 8.828 1.749 0.407 0.871 1.000 0.800 CA 1.170 6 residues pruned to eliminate duplicates Z: 12 14.486 1.767 0.401 0.816 0.909 0.818 CB 1.474 12 residues pruned to eliminate duplicates Z: 10 9.388 1.707 0.340 0.891 1.000 0.889 CB 0.984 10 residues pruned to eliminate duplicates Z: 14 16.820 1.613 0.695 0.904 1.000 0.846 CB 1.216 12 residues pruned to eliminate duplicates Z: 8 7.024 1.370 0.380 0.820 1.000 0.714 N 1.063 Z: 11 13.291 1.685 0.461 0.876 1.000 0.900 CB 1.241 11 residues pruned to eliminate duplicates Z: 9 8.522 1.720 0.352 0.678 1.000 0.625 N 1.100 Z: 6 3.771 1.415 0.029 0.818 1.000 0.800 CB 0.879 6 residues pruned to eliminate duplicates Z: 8 5.215 1.403 0.277 0.783 1.000 0.571 CB 0.857 8 residues pruned to eliminate duplicates Z: 6 7.420 1.696 0.256 0.794 1.000 0.800 CB 1.204 6 residues pruned to eliminate duplicates Z: 12 16.065 1.676 0.682 0.875 1.000 0.909 CB 1.250 12 residues pruned to eliminate duplicates Z: 14 7.443 1.589 0.592 0.632 0.769 0.538 CB 0.937 14 residues pruned to eliminate duplicates Z: 12 6.957 1.708 0.311 0.463 0.909 0.545 CB 1.070 13 residues pruned to eliminate duplicates Z: 12 16.819 1.958 0.462 0.765 1.000 0.727 CA 1.400 13 residues pruned to eliminate duplicates Z: 13 20.418 1.924 0.482 0.912 1.000 0.917 CA 1.464 13 residues pruned to eliminate duplicates Z: 9 5.462 1.630 0.094 0.718 1.000 0.750 CB 0.889 9 residues pruned to eliminate duplicates Z: 14 14.054 1.848 0.304 0.852 0.923 0.846 CA 1.296 14 residues pruned to eliminate duplicates Z: 10 12.181 1.756 0.315 0.914 1.000 0.889 CB 1.243 10 residues pruned to eliminate duplicates Z: 15 8.640 1.533 0.362 0.660 1.000 0.571 CB 0.954 21 residues pruned to eliminate duplicates Z: 9 4.978 1.436 0.511 0.688 1.000 0.750 CB 0.683 Z: 6 3.913 1.491 0.800 0.417 0.600 0.600 CB 1.184 Z: 12 8.765 1.770 0.517 0.553 1.000 0.545 CB 0.935 12 residues pruned to eliminate duplicates Z: 6 6.459 1.510 0.950 0.820 1.000 1.000 CB 0.743 Z: 6 3.889 1.453 0.511 0.665 0.800 0.800 N 0.850 6 residues pruned to eliminate duplicates Z: 12 10.276 1.706 0.379 0.805 0.909 0.727 CB 1.110 12 residues pruned to eliminate duplicates Z: 13 7.554 1.591 0.417 0.809 0.833 0.750 CB 0.887 13 residues pruned to eliminate duplicates Z: 10 12.411 1.582 0.592 0.841 0.889 0.667 CB 1.378 10 residues pruned to eliminate duplicates Z: 11 4.794 1.718 0.394 0.475 0.800 0.500 CB 0.811 Z: 22 17.865 1.831 0.732 0.594 0.857 0.667 CB 1.311 22 residues pruned to eliminate duplicates Z: 13 19.731 1.876 0.772 0.866 1.000 0.833 CA 1.255 13 residues pruned to eliminate duplicates Z: 16 10.131 1.599 0.641 0.491 0.800 0.400 CB 1.257 16 residues pruned to eliminate duplicates Z: 20 16.135 1.658 0.483 0.794 1.000 0.579 CA 1.163 20 residues pruned to eliminate duplicates Z: 10 9.614 1.820 0.275 0.847 1.000 0.778 CB 1.026 10 residues pruned to eliminate duplicates Z: 10 13.403 1.961 0.513 0.707 0.889 0.778 CA 1.404 10 residues pruned to eliminate duplicates Z: 10 9.363 1.657 0.564 0.663 1.000 0.667 CB 1.035 10 residues pruned to eliminate duplicates Z: 8 6.403 1.534 0.726 0.449 0.857 0.714 CB 1.123 Z: 7 5.876 1.579 1.135 0.421 0.667 0.500 N 1.159 Z: 11 6.628 1.526 0.612 0.415 0.800 0.500 CA 1.164 8 residues pruned to eliminate duplicates Z: 6 4.069 1.556 0.063 0.651 0.800 0.600 CB 1.195 6 residues pruned to eliminate duplicates Z: 15 3.731 1.538 0.153 0.395 0.714 0.429 CB 0.879 Z: 7 4.218 1.397 0.536 0.387 1.000 0.667 CB 0.905 Z: 6 2.945 1.206 0.523 0.522 1.000 0.600 CB 0.701 Z: 13 16.243 1.768 0.684 0.805 0.917 0.833 N 1.317 13 residues pruned to eliminate duplicates Z: 7 7.583 1.770 0.812 0.493 0.833 0.667 CA 1.167 Z: 14 16.920 1.789 0.433 0.921 1.000 1.000 CA 1.289 14 residues pruned to eliminate duplicates Z: 9 2.419 1.317 0.268 0.258 1.000 0.625 CB 0.676 Z: 9 3.250 1.723 0.565 0.916 1.000 0.875 CB 0.301 8 residues pruned to eliminate duplicates Z: 9 7.258 1.731 0.224 0.691 0.875 0.750 CA 1.162 9 residues pruned to eliminate duplicates Z: 10 8.044 1.493 0.755 0.780 1.000 0.556 CB 0.799 6 residues pruned to eliminate duplicates Z: 13 10.115 1.881 0.318 0.556 0.917 0.500 CB 1.216 13 residues pruned to eliminate duplicates Z: 19 9.083 1.603 0.405 0.412 0.889 0.556 CA 1.173 20 residues pruned to eliminate duplicates Z: 10 3.494 1.471 0.262 0.241 0.778 0.556 CB 1.088 Z: 6 2.758 1.612 0.251 0.482 0.600 0.600 CA 1.038 Z: 13 14.296 1.806 0.586 0.784 1.000 0.750 CA 1.123 13 residues pruned to eliminate duplicates Z: 11 13.326 1.701 0.548 0.883 0.900 0.900 CB 1.285 10 residues pruned to eliminate duplicates Z: 6 2.174 1.787 0.154 0.100 0.600 0.200 CB 1.310 5 residues pruned to eliminate duplicates Z: 7 5.509 1.727 0.379 0.541 1.000 0.833 CB 0.907 6 residues pruned to eliminate duplicates Z: 6 6.094 1.627 0.208 0.872 1.000 1.000 CB 1.010 Z: 25 12.769 1.671 0.641 0.560 0.917 0.583 CB 0.978 25 residues pruned to eliminate duplicates Z: 10 7.667 1.706 0.401 0.804 0.778 0.667 CB 1.054 10 residues pruned to eliminate duplicates Z: 20 16.202 1.628 0.471 0.827 0.947 0.526 CB 1.235 20 residues pruned to eliminate duplicates Z: 9 18.573 1.889 0.864 0.831 1.000 0.750 CB 1.402 Z: 24 15.935 1.549 0.756 0.851 0.913 0.652 CB 0.990 24 residues pruned to eliminate duplicates Z: 12 16.180 1.706 0.637 0.884 1.000 0.636 CB 1.263 12 residues pruned to eliminate duplicates Z: 6 4.168 1.411 0.128 0.785 1.000 0.600 CA 0.912 6 residues pruned to eliminate duplicates Z: 13 10.026 1.667 0.709 0.542 0.833 0.583 CA 1.170 13 residues pruned to eliminate duplicates Z: 8 10.664 1.704 0.691 0.695 1.000 0.571 CB 1.171 8 residues pruned to eliminate duplicates Z: 12 6.622 1.847 0.022 0.588 0.818 0.545 CB 1.189 12 residues pruned to eliminate duplicates Z: 11 6.408 1.613 0.415 0.478 0.900 0.600 CA 1.009 8 residues pruned to eliminate duplicates Z: 10 13.453 1.760 0.715 0.913 1.000 0.889 CB 1.052 10 residues pruned to eliminate duplicates Z: 10 7.905 1.679 0.726 0.766 0.889 0.556 CB 0.808 Z: 10 9.517 1.658 0.398 0.593 1.000 0.889 CA 1.252 10 residues pruned to eliminate duplicates Z: 10 6.187 1.645 0.090 0.510 1.000 0.556 CA 1.138 10 residues pruned to eliminate duplicates Z: 11 14.150 1.760 1.004 0.834 0.800 0.500 CA 1.189 11 residues pruned to eliminate duplicates Z: 7 6.066 1.453 0.439 0.811 0.833 0.333 CB 1.084 7 residues pruned to eliminate duplicates Z: 6 5.268 1.514 0.379 0.802 0.800 0.600 CB 1.083 6 residues pruned to eliminate duplicates Z: 14 15.648 1.752 0.499 0.933 1.000 1.000 CB 1.153 13 residues pruned to eliminate duplicates Z: 7 3.533 1.411 0.088 0.787 0.667 0.500 O 1.095 7 residues pruned to eliminate duplicates Z: 18 14.463 1.747 0.553 0.510 0.941 0.647 CA 1.359 18 residues pruned to eliminate duplicates Z: 7 6.684 1.692 0.308 0.702 0.833 0.500 CB 1.231 7 residues pruned to eliminate duplicates 6 0.922 1.317 0.120 0.366 0.600 0.400 CA 0.538 ? Z: 14 9.399 1.754 0.289 0.832 0.923 0.846 CB 0.938 14 residues pruned to eliminate duplicates Z: 6 6.630 1.658 0.144 0.825 1.000 0.800 O 1.179 Z: 8 3.868 1.356 0.956 0.408 0.857 0.714 CB 0.708 8 residues pruned to eliminate duplicates Z: 11 9.185 1.566 0.681 0.717 0.900 0.500 CA 1.007 Z: 13 10.212 1.729 0.594 0.812 0.833 0.667 CB 0.979 10 residues pruned to eliminate duplicates Z: 9 7.748 1.630 0.589 0.774 1.000 0.750 CB 0.831 8 residues pruned to eliminate duplicates Z: 20 9.491 1.710 0.334 0.415 0.842 0.421 CB 1.239 15 residues pruned to eliminate duplicates Z: 17 10.279 1.667 0.342 0.744 0.875 0.562 CB 1.055 17 residues pruned to eliminate duplicates Z: 11 5.906 1.592 0.254 0.832 0.900 0.800 CB 0.781 11 residues pruned to eliminate duplicates Z: 22 6.544 1.606 0.178 0.374 0.857 0.524 CB 1.008 13 residues pruned to eliminate duplicates Z: 9 3.633 1.408 0.477 0.379 0.750 0.250 N 0.937 9 residues pruned to eliminate duplicates Z: 12 14.686 1.701 0.502 0.852 1.000 0.636 CB 1.282 12 residues pruned to eliminate duplicates Z: 19 8.248 1.626 0.336 0.467 0.833 0.556 CA 1.110 14 residues pruned to eliminate duplicates Z: 13 12.125 1.771 0.440 0.820 0.917 0.583 CA 1.134 13 residues pruned to eliminate duplicates Z: 13 12.336 1.752 0.480 0.769 0.917 0.667 CB 1.181 13 residues pruned to eliminate duplicates Z: 19 8.979 1.765 0.271 0.408 0.889 0.611 CB 1.169 15 residues pruned to eliminate duplicates Z: 7 13.068 1.833 0.565 0.890 1.000 1.000 N 1.338 7 residues pruned to eliminate duplicates Z: 12 13.216 1.680 0.786 0.712 0.909 0.727 CA 1.205 12 residues pruned to eliminate duplicates Z: 12 14.920 1.757 0.391 0.888 0.909 0.818 N 1.458 12 residues pruned to eliminate duplicates Z: 7 3.028 1.653 0.581 0.464 0.667 0.500 CB 0.737 Z: 6 9.551 1.739 0.772 0.704 0.800 0.600 CA 1.438 6 residues pruned to eliminate duplicates Z: 16 3.330 1.465 0.572 0.224 0.533 0.267 CB 0.967 16 residues pruned to eliminate duplicates Z: 14 13.312 1.662 0.516 0.833 1.000 0.769 CB 1.100 14 residues pruned to eliminate duplicates 6 1.571 1.285 0.460 0.750 0.800 0.800 CB 0.374 ? Z: 10 4.569 1.492 0.326 0.328 0.889 0.444 CB 1.046 10 residues pruned to eliminate duplicates Z: 11 13.527 1.681 0.692 0.787 0.900 0.600 CB 1.299 11 residues pruned to eliminate duplicates Z: 8 6.473 1.426 0.553 0.768 0.714 0.714 C 1.220 7 1.866 1.547 0.043 0.210 0.667 0.667 CB 0.998 ? Z: 9 7.872 1.619 0.430 0.645 1.000 0.750 CA 1.050 9 residues pruned to eliminate duplicates Z: 8 7.495 1.560 0.422 0.522 1.000 0.714 O 1.249 Z: 6 2.918 1.228 0.685 0.300 0.800 0.400 O 0.986 Z: 43 22.878 1.866 0.463 0.557 0.833 0.595 CA 1.467 44 residues pruned to eliminate duplicates Z: 11 6.151 1.622 0.272 0.513 0.900 0.400 CB 1.034 11 residues pruned to eliminate duplicates Z: 11 4.969 1.493 0.216 0.338 0.900 0.400 N 1.147 Z: 11 16.338 1.849 0.632 0.876 1.000 1.000 CB 1.244 10 residues pruned to eliminate duplicates Z: 14 6.556 1.560 0.401 0.779 0.846 0.615 CA 0.768 Z: 12 10.629 1.695 0.789 0.802 0.909 0.545 CB 0.893 12 residues pruned to eliminate duplicates Z: 12 17.953 1.754 0.661 0.870 1.000 1.000 N 1.356 12 residues pruned to eliminate duplicates Z: 11 3.253 1.516 0.155 0.301 0.800 0.600 CB 0.917 Z: 9 13.824 1.817 0.626 0.882 1.000 0.375 N 1.197 9 residues pruned to eliminate duplicates Z: 14 9.539 1.593 0.256 0.857 1.000 0.615 CA 0.975 14 residues pruned to eliminate duplicates Z: 12 12.378 1.996 0.263 0.652 1.000 0.727 CB 1.284 15 residues pruned to eliminate duplicates Z: 53 16.479 1.675 0.570 0.524 0.827 0.462 CB 1.026 53 residues pruned to eliminate duplicates Z: 15 16.922 1.672 0.835 0.888 1.000 0.786 CB 1.062 14 residues pruned to eliminate duplicates Z: 12 7.315 1.663 0.761 0.338 0.727 0.545 CB 1.236 12 residues pruned to eliminate duplicates Z: 7 3.755 1.448 0.474 0.612 1.000 0.500 CB 0.646 Z: 6 5.662 1.724 0.137 0.659 1.000 0.800 CB 1.114 6 residues pruned to eliminate duplicates Z: 7 3.444 1.301 0.288 0.561 1.000 0.667 CB 0.790 Z: 6 2.693 1.364 0.824 0.297 0.600 0.400 N 1.013 Z: 8 3.499 1.606 0.246 0.302 0.857 0.571 CB 0.961 Z: 8 2.697 1.352 0.596 0.319 0.571 0.429 N 1.010 Z: 11 15.616 1.784 0.884 0.879 0.900 0.900 CB 1.184 11 residues pruned to eliminate duplicates Z: 15 9.374 1.675 0.504 0.382 0.929 0.714 CA 1.215 Z: 6 4.794 1.691 0.057 0.858 1.000 1.000 CA 0.883 6 residues pruned to eliminate duplicates Z: 18 5.012 1.461 0.539 0.306 0.647 0.529 CB 1.037 12 residues pruned to eliminate duplicates Z: 10 6.791 1.696 0.622 0.461 0.778 0.667 CB 1.101 Z: 11 3.824 1.409 0.628 0.414 0.600 0.600 CB 0.961 Z: 7 2.533 1.235 0.304 0.309 0.833 0.500 CB 0.952 Z: 12 16.721 1.882 0.679 0.881 0.909 0.818 CB 1.272 11 residues pruned to eliminate duplicates Z: 7 8.605 1.679 0.270 0.849 1.000 0.833 CB 1.222 7 residues pruned to eliminate duplicates Z: 6 4.164 1.338 0.474 0.437 1.000 0.600 CA 1.008 Z: 6 4.349 1.776 0.676 0.835 1.000 0.800 CB 0.489 Z: 11 14.231 1.736 0.599 0.788 1.000 0.600 CB 1.259 11 residues pruned to eliminate duplicates Z: 8 6.088 1.595 0.614 0.619 0.714 0.571 O 1.118 8 residues pruned to eliminate duplicates Z: 44 16.454 1.729 0.460 0.467 0.860 0.535 CB 1.195 44 residues pruned to eliminate duplicates Z: 9 11.830 1.736 0.842 0.817 0.875 0.500 CA 1.135 10 residues pruned to eliminate duplicates Z: 11 4.316 1.614 0.598 0.807 0.900 0.900 CB 0.450 11 residues pruned to eliminate duplicates Z: 9 8.921 1.540 0.588 0.844 1.000 0.625 CB 0.960 Z: 9 5.799 1.312 0.411 0.599 1.000 0.750 O 1.007 Z: 8 10.348 1.668 0.555 0.747 0.857 0.857 CA 1.412 8 residues pruned to eliminate duplicates Z: 10 6.207 1.296 0.386 0.740 1.000 0.667 CB 0.930 Z: 6 3.853 1.710 0.174 0.769 1.000 1.000 CB 0.676 6 residues pruned to eliminate duplicates Z: 6 3.522 1.632 -0.123 0.822 1.000 0.800 CB 0.833 6 residues pruned to eliminate duplicates Z: 6 4.876 1.663 0.713 0.620 0.800 0.800 CB 0.854 Z: 8 10.658 1.779 0.221 0.839 1.000 1.000 CA 1.385 8 residues pruned to eliminate duplicates Z: 12 11.609 1.628 0.680 0.627 0.909 0.818 CB 1.249 7 residues pruned to eliminate duplicates Z: 8 6.275 1.579 0.355 0.639 0.857 0.429 CB 1.136 Z: 22 16.789 1.710 0.401 0.855 0.905 0.667 N 1.247 22 residues pruned to eliminate duplicates Z: 7 5.922 1.479 0.367 0.574 1.000 0.667 CA 1.114 Z: 9 6.768 1.627 0.198 0.733 1.000 0.625 CB 0.996 Z: 6 2.512 1.521 -0.008 0.680 0.800 0.600 CB 0.788 6 residues pruned to eliminate duplicates Z: 15 4.245 1.502 0.169 0.275 0.714 0.429 CB 1.167 Z: 12 3.340 1.379 0.389 0.649 0.636 0.545 CB 0.719 6 0.592 1.384 0.725 0.299 0.800 0.400 CB 0.173 ? Z: 15 7.474 1.565 0.457 0.395 0.786 0.571 O 1.245 17 residues pruned to eliminate duplicates Z: 10 11.458 1.777 0.510 0.706 0.889 0.778 CA 1.328 10 residues pruned to eliminate duplicates Z: 13 12.292 1.588 0.740 0.819 0.917 0.583 CB 1.062 13 residues pruned to eliminate duplicates Z: 13 2.698 1.378 0.470 0.278 0.583 0.500 CB 0.848 Z: 23 12.365 1.712 0.414 0.628 0.955 0.773 CA 1.011 23 residues pruned to eliminate duplicates Z: 8 7.562 1.604 0.478 0.842 0.857 0.714 CB 1.048 8 residues pruned to eliminate duplicates Z: 13 11.888 1.662 0.992 0.682 0.833 0.500 CB 1.053 13 residues pruned to eliminate duplicates Z: 19 7.840 1.554 0.638 0.311 0.722 0.333 N 1.240 9 residues pruned to eliminate duplicates Z: 10 6.604 1.651 0.291 0.714 1.000 0.444 CB 0.851 10 residues pruned to eliminate duplicates Z: 8 5.391 1.443 0.413 0.746 0.857 0.714 CA 0.935 8 residues pruned to eliminate duplicates Z: 6 4.129 1.662 0.526 0.654 0.800 0.800 CB 0.789 6 residues pruned to eliminate duplicates Z: 6 5.566 1.246 0.554 0.757 1.000 0.400 CB 1.023 Z: 14 15.160 1.654 0.540 0.777 1.000 0.615 N 1.293 14 residues pruned to eliminate duplicates Z: 9 6.401 1.589 0.429 0.698 1.000 0.750 CB 0.832 7 residues pruned to eliminate duplicates Z: 14 18.144 1.799 0.617 0.802 1.000 0.769 CA 1.329 14 residues pruned to eliminate duplicates Z: 7 3.718 1.547 0.467 0.790 1.000 0.667 CB 0.518 Z: 7 2.150 1.126 0.176 0.381 1.000 0.833 CB 0.752 Z: 8 9.105 1.740 1.070 0.700 0.857 0.714 CB 0.929 8 residues pruned to eliminate duplicates Z: 13 11.001 1.536 0.654 0.855 0.917 0.417 CB 1.007 13 residues pruned to eliminate duplicates Z: 10 8.138 1.390 0.467 0.757 0.889 0.667 CA 1.191 10 residues pruned to eliminate duplicates 6 1.180 1.746 -0.115 0.386 0.800 0.600 CB 0.482 ? Z: 21 6.424 1.578 0.288 0.267 0.700 0.250 N 1.316 21 residues pruned to eliminate duplicates Z: 6 5.098 1.797 0.499 0.498 0.800 0.600 CA 1.060 6 residues pruned to eliminate duplicates Z: 6 5.044 1.144 0.767 0.749 1.000 0.800 O 0.894 Z: 10 3.589 1.517 0.526 0.414 0.778 0.444 CB 0.727 10 residues pruned to eliminate duplicates Z: 16 3.933 1.323 0.525 0.366 0.733 0.467 N 0.793 7 residues pruned to eliminate duplicates 10 1.824 1.412 0.178 0.246 0.667 0.444 CB 0.735 ? Z: 18 11.867 1.764 0.425 0.464 0.824 0.588 N 1.442 18 residues pruned to eliminate duplicates Z: 6 4.249 1.526 -0.111 0.880 1.000 0.800 CB 1.015 5 residues pruned to eliminate duplicates Z: 7 5.958 1.670 1.006 0.448 0.833 0.333 CB 0.918 Z: 6 3.819 1.362 0.711 0.438 1.000 0.600 CB 0.781 Z: 11 8.363 1.614 0.585 0.537 0.800 0.700 CA 1.246 Z: 7 10.325 1.715 0.808 0.871 1.000 1.000 CA 0.992 7 residues pruned to eliminate duplicates Z: 10 6.353 1.516 0.608 0.759 0.778 0.444 CA 0.887 10 residues pruned to eliminate duplicates Z: 10 13.133 1.694 0.418 0.889 1.000 0.778 N 1.311 10 residues pruned to eliminate duplicates Z: 9 3.019 1.401 0.662 0.450 0.875 0.625 CA 0.552 Z: 37 18.138 1.813 0.350 0.487 0.917 0.722 CA 1.365 35 residues pruned to eliminate duplicates Z: 9 6.120 1.642 0.153 0.829 1.000 0.625 CB 0.860 9 residues pruned to eliminate duplicates Z: 11 10.309 1.632 0.544 0.673 1.000 0.800 CB 1.103 Z: 13 10.960 1.696 0.418 0.502 1.000 0.417 CB 1.312 13 residues pruned to eliminate duplicates Z: 15 7.902 1.626 0.297 0.509 0.929 0.571 CB 1.068 12 residues pruned to eliminate duplicates Z: 9 8.821 1.673 0.869 0.455 0.875 0.625 CB 1.194 9 residues pruned to eliminate duplicates Z: 11 6.820 1.575 0.443 0.512 0.900 0.700 CB 1.042 11 residues pruned to eliminate duplicates Z: 15 3.991 1.445 0.469 0.191 0.643 0.500 CB 1.131 Z: 9 6.188 1.722 0.082 0.615 0.875 0.625 CB 1.204 Z: 10 5.150 1.458 0.474 0.381 1.000 0.444 CB 0.907 Z: 10 8.915 1.608 0.057 0.860 1.000 1.000 CB 1.285 9 residues pruned to eliminate duplicates Z: 30 21.695 1.837 0.500 0.619 0.966 0.759 CA 1.353 29 residues pruned to eliminate duplicates Z: 10 5.916 1.634 0.279 0.547 0.778 0.667 CB 1.158 10 residues pruned to eliminate duplicates Z: 7 3.361 1.549 0.593 0.317 0.667 0.667 O 1.021 7 residues pruned to eliminate duplicates Z: 12 8.263 1.546 0.635 0.459 0.818 0.455 O 1.257 Z: 7 2.836 1.589 0.121 0.627 0.833 0.667 CB 0.692 Z: 14 8.291 1.675 0.264 0.506 0.923 0.385 CB 1.170 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 3.360 1.394 0.413 0.244 0.833 0.333 C 1.124 7 residues pruned to eliminate duplicates Z: 12 18.095 1.845 0.907 0.801 0.909 0.818 CB 1.311 13 residues pruned to eliminate duplicates Z: 6 3.027 1.618 0.588 0.307 0.800 0.600 CA 0.816 6 residues pruned to eliminate duplicates Z: 9 15.394 1.978 0.666 0.792 0.875 0.875 CB 1.462 8 residues pruned to eliminate duplicates Z: 6 2.640 1.432 0.722 0.386 1.000 0.600 CA 0.540 Z: 8 7.228 1.369 0.638 0.712 0.857 0.429 N 1.173 Z: 6 3.178 1.500 -0.082 0.749 0.800 0.600 N 1.033 11 residues pruned to eliminate duplicates Z: 7 5.594 1.466 0.246 0.822 0.833 0.667 N 1.134 7 residues pruned to eliminate duplicates Z: 10 4.464 1.374 0.141 0.474 0.889 0.778 O 1.097 10 residues pruned to eliminate duplicates Z: 11 7.657 1.611 0.546 0.530 0.800 0.600 CB 1.180 10 residues pruned to eliminate duplicates Z: 9 5.614 1.447 0.072 0.876 1.000 0.750 CB 0.930 9 residues pruned to eliminate duplicates Z: 8 6.241 1.493 0.310 0.802 0.857 0.571 CB 1.080 8 residues pruned to eliminate duplicates Z: 8 6.984 1.636 0.295 0.774 0.857 0.286 CB 1.141 8 residues pruned to eliminate duplicates Z: 11 4.294 1.451 0.328 0.584 0.800 0.600 CB 0.813 11 residues pruned to eliminate duplicates Z: 10 8.249 1.563 0.427 0.752 0.778 0.667 CB 1.266 10 residues pruned to eliminate duplicates Z: 6 4.690 1.627 0.301 0.553 1.000 0.400 CB 0.941 Z: 11 8.951 1.499 0.614 0.854 0.900 0.800 CB 0.960 17 residues pruned to eliminate duplicates Z: 7 3.723 1.813 -0.158 0.400 0.833 0.333 N 1.328 Z: 6 2.835 1.555 0.795 0.396 0.800 0.600 CA 0.634 6 residues pruned to eliminate duplicates Z: 10 4.671 1.673 0.313 0.359 0.778 0.444 CB 1.061 10 residues pruned to eliminate duplicates Z: 16 7.889 1.761 0.276 0.382 0.867 0.533 CB 1.186 29 residues pruned to eliminate duplicates Z: 6 3.101 1.535 0.984 0.298 0.600 0.200 CA 0.952 6 residues pruned to eliminate duplicates Z: 11 9.338 1.807 0.625 0.374 0.900 0.700 N 1.279 11 residues pruned to eliminate duplicates Z: 11 12.988 1.822 0.909 0.382 1.000 0.600 N 1.339 13 residues pruned to eliminate duplicates Z: 14 7.841 1.695 0.559 0.296 0.846 0.538 N 1.221 14 residues pruned to eliminate duplicates Z: 18 7.197 1.630 0.805 0.313 0.765 0.471 CB 0.954 13 residues pruned to eliminate duplicates Z: 12 12.000 1.655 0.803 0.441 1.000 0.545 N 1.289 12 residues pruned to eliminate duplicates Z: 15 11.521 1.760 0.467 0.512 0.929 0.643 CA 1.269 Z: 6 3.628 1.300 0.415 0.458 1.000 0.800 CB 0.921 6 residues pruned to eliminate duplicates Z: 21 11.289 1.813 0.172 0.546 0.950 0.700 CB 1.196 24 residues pruned to eliminate duplicates Z: 6 3.205 1.509 1.036 0.403 0.800 0.400 CB 0.646 6 residues pruned to eliminate duplicates Z: 16 11.819 1.868 0.216 0.614 1.000 0.800 CB 1.206 19 residues pruned to eliminate duplicates Z: 18 12.981 1.692 0.269 0.796 1.000 0.941 CB 1.132 18 residues pruned to eliminate duplicates Z: 24 13.362 1.817 0.342 0.539 0.913 0.652 CB 1.205 19 residues pruned to eliminate duplicates Z: 14 10.926 1.613 0.235 0.888 1.000 0.846 CB 1.095 14 residues pruned to eliminate duplicates Z: 18 11.495 1.740 0.421 0.598 0.882 0.706 CB 1.164 18 residues pruned to eliminate duplicates Z: 22 14.466 1.798 0.512 0.561 0.952 0.762 CB 1.150 24 residues pruned to eliminate duplicates Z: 12 7.816 1.641 0.190 0.853 1.000 0.909 CB 0.892 12 residues pruned to eliminate duplicates Z: 22 12.428 1.754 0.417 0.549 0.905 0.619 CB 1.150 22 residues pruned to eliminate duplicates Z: 25 16.784 1.774 0.541 0.738 1.000 0.792 CB 1.012 25 residues pruned to eliminate duplicates Z: 18 8.387 1.559 0.363 0.678 0.824 0.529 CB 0.987 18 residues pruned to eliminate duplicates Z: 26 16.463 1.751 0.557 0.727 0.920 0.680 CB 1.069 29 residues pruned to eliminate duplicates Z: 13 11.347 1.718 0.474 0.864 0.917 0.667 CB 1.035 13 residues pruned to eliminate duplicates Z: 6 6.492 1.801 0.371 0.671 0.800 0.800 CB 1.256 6 residues pruned to eliminate duplicates Z: 6 8.129 1.806 0.556 0.673 1.000 1.000 CB 1.103 6 residues pruned to eliminate duplicates Z: 9 7.511 1.446 0.769 0.650 1.000 0.750 CA 0.903 9 residues pruned to eliminate duplicates Z: 11 7.291 1.582 0.499 0.578 0.900 0.600 CB 1.002 11 residues pruned to eliminate duplicates Z: 14 9.920 1.608 0.570 0.536 1.000 0.846 CA 1.051 20 residues pruned to eliminate duplicates Z: 6 3.996 1.596 0.302 0.609 0.800 0.400 CB 0.970 6 residues pruned to eliminate duplicates Z: 17 9.809 1.726 0.529 0.418 0.875 0.500 CA 1.157 17 residues pruned to eliminate duplicates Z: 22 14.618 1.888 0.356 0.505 0.905 0.619 CB 1.370 24 residues pruned to eliminate duplicates Z: 7 4.110 1.668 0.252 0.475 1.000 0.833 CB 0.824 7 residues pruned to eliminate duplicates Z: 24 10.479 1.735 0.312 0.388 0.870 0.478 CA 1.244 24 residues pruned to eliminate duplicates Z: 17 12.314 1.726 0.610 0.540 1.000 0.750 CB 1.065 21 residues pruned to eliminate duplicates Z: 8 4.915 1.539 -0.093 0.612 1.000 0.857 CA 1.197 8 residues pruned to eliminate duplicates Z: 8 9.483 1.871 0.507 0.631 0.857 0.857 CA 1.311 8 residues pruned to eliminate duplicates Z: 17 14.611 1.940 0.349 0.515 0.938 0.625 CA 1.466 17 residues pruned to eliminate duplicates Z: 15 12.408 2.019 0.204 0.543 1.000 0.643 CA 1.308 15 residues pruned to eliminate duplicates Z: 18 14.999 1.888 0.368 0.517 0.941 0.471 CA 1.472 18 residues pruned to eliminate duplicates Z: 15 12.502 1.964 0.239 0.500 1.000 0.786 CA 1.373 15 residues pruned to eliminate duplicates Z: 17 11.814 1.879 0.276 0.438 0.938 0.500 CA 1.402 17 residues pruned to eliminate duplicates Z: 20 10.883 1.836 0.266 0.376 0.947 0.421 CB 1.294 18 residues pruned to eliminate duplicates Z: 7 5.697 1.841 0.276 0.487 0.833 0.500 CA 1.204 7 residues pruned to eliminate duplicates Z: 25 13.025 1.806 0.336 0.407 0.875 0.542 CB 1.388 25 residues pruned to eliminate duplicates Z: 16 10.697 1.882 0.158 0.546 0.933 0.533 CA 1.298 16 residues pruned to eliminate duplicates Z: 17 13.454 1.867 0.530 0.429 0.938 0.500 N 1.352 17 residues pruned to eliminate duplicates Z: 22 9.369 1.803 0.243 0.366 0.905 0.571 CB 1.165 21 residues pruned to eliminate duplicates Z: 6 3.296 1.366 0.001 0.721 1.000 1.000 CB 0.883 6 residues pruned to eliminate duplicates Z: 12 4.348 1.399 0.088 0.454 0.818 0.364 N 1.103 7 residues pruned to eliminate duplicates Z: 10 5.807 1.460 0.529 0.867 1.000 0.778 CB 0.634 10 residues pruned to eliminate duplicates Z: 16 6.631 1.459 0.333 0.556 0.867 0.600 CB 0.962 27 residues pruned to eliminate duplicates Z: 6 6.664 1.499 0.518 0.870 1.000 1.000 CA 0.956 6 residues pruned to eliminate duplicates Z: 6 6.292 1.486 0.576 0.684 1.000 0.600 CA 1.015 6 residues pruned to eliminate duplicates Z: 8 3.376 1.421 0.297 0.587 0.857 0.571 CA 0.743 8 residues pruned to eliminate duplicates Z: 11 4.038 1.271 0.581 0.379 0.900 0.600 CB 0.803 11 residues pruned to eliminate duplicates Z: 10 4.070 1.723 0.463 0.301 0.556 0.444 CB 1.209 7 residues pruned to eliminate duplicates Z: 11 10.661 1.967 0.409 0.712 0.900 0.700 CB 1.115 11 residues pruned to eliminate duplicates Z: 11 9.659 1.920 0.394 0.726 1.000 0.700 CB 0.931 11 residues pruned to eliminate duplicates Z: 11 9.468 1.944 0.530 0.721 0.800 0.700 CB 1.030 11 residues pruned to eliminate duplicates Z: 12 11.706 1.872 0.490 0.679 0.909 0.727 CB 1.180 12 residues pruned to eliminate duplicates Z: 11 12.834 1.903 0.503 0.737 1.000 0.900 CB 1.148 11 residues pruned to eliminate duplicates Z: 16 10.358 1.792 0.357 0.666 0.933 0.667 CB 1.010 16 residues pruned to eliminate duplicates Z: 13 14.400 1.854 0.512 0.754 1.000 0.667 CB 1.183 13 residues pruned to eliminate duplicates Z: 18 10.767 1.737 0.245 0.684 0.941 0.647 CB 1.084 18 residues pruned to eliminate duplicates Z: 17 10.057 1.825 0.420 0.611 0.875 0.500 CB 0.998 17 residues pruned to eliminate duplicates Z: 14 12.191 1.899 0.169 0.746 0.923 0.615 CB 1.324 14 residues pruned to eliminate duplicates Z: 19 16.443 1.717 0.569 0.730 0.944 0.778 CB 1.239 19 residues pruned to eliminate duplicates Z: 22 17.542 1.751 0.472 0.844 0.905 0.667 CB 1.222 27 residues pruned to eliminate duplicates Z: 21 16.434 1.816 0.371 0.807 0.900 0.650 CB 1.255 22 residues pruned to eliminate duplicates Z: 10 7.392 1.597 0.396 0.763 0.778 0.667 N 1.125 10 residues pruned to eliminate duplicates Z: 26 13.927 1.718 0.555 0.487 0.880 0.600 CB 1.200 26 residues pruned to eliminate duplicates Z: 16 9.531 1.677 0.452 0.458 0.867 0.533 CB 1.218 10 residues pruned to eliminate duplicates Z: 20 20.455 1.835 0.471 0.819 1.000 0.789 CB 1.318 27 residues pruned to eliminate duplicates Z: 6 3.929 1.431 0.329 0.543 0.800 0.400 CB 1.108 4 residues pruned to eliminate duplicates Z: 7 5.976 1.604 0.795 0.691 0.833 0.833 CB 0.854 7 residues pruned to eliminate duplicates Z: 8 8.201 1.797 0.601 0.589 0.857 0.571 CA 1.154 7 residues pruned to eliminate duplicates Z: 9 6.103 1.510 0.279 0.747 1.000 0.500 CB 0.896 7 residues pruned to eliminate duplicates Z: 6 5.013 1.465 0.511 0.775 1.000 0.800 CB 0.795 7 residues pruned to eliminate duplicates Z: 6 8.540 1.592 0.451 0.759 1.000 0.800 CB 1.313 6 residues pruned to eliminate duplicates Z: 9 5.438 1.403 0.646 0.631 1.000 0.500 CB 0.736 8 residues pruned to eliminate duplicates Z: 6 8.980 1.601 0.729 0.773 1.000 0.600 CB 1.139 6 residues pruned to eliminate duplicates Z: 8 2.584 1.503 0.338 0.371 0.571 0.286 CB 0.976 8 residues pruned to eliminate duplicates Z: 19 12.532 1.630 0.629 0.629 0.778 0.444 N 1.266 19 residues pruned to eliminate duplicates Z: 13 16.527 1.768 0.424 0.829 1.000 0.583 CB 1.427 13 residues pruned to eliminate duplicates Z: 12 14.327 1.676 0.516 0.820 1.000 0.545 N 1.288 12 residues pruned to eliminate duplicates Z: 12 19.687 1.752 0.692 0.918 1.000 1.000 CB 1.412 12 residues pruned to eliminate duplicates Z: 12 19.488 1.859 0.594 0.855 1.000 0.727 N 1.464 12 residues pruned to eliminate duplicates Z: 12 12.578 1.653 0.643 0.840 0.909 0.727 N 1.146 12 residues pruned to eliminate duplicates Z: 11 17.707 1.785 0.723 0.804 1.000 0.700 N 1.397 11 residues pruned to eliminate duplicates Z: 18 13.543 1.635 0.625 0.663 0.882 0.588 N 1.205 18 residues pruned to eliminate duplicates Z: 12 15.090 1.734 0.655 0.818 1.000 0.727 N 1.203 12 residues pruned to eliminate duplicates Z: 15 13.379 1.635 0.729 0.617 0.929 0.500 CB 1.220 15 residues pruned to eliminate duplicates Z: 14 17.920 1.724 0.746 0.779 0.923 0.538 N 1.399 14 residues pruned to eliminate duplicates Z: 12 20.242 1.860 0.648 0.841 1.000 0.727 N 1.484 12 residues pruned to eliminate duplicates Z: 15 15.995 1.670 0.547 0.726 1.000 0.786 CA 1.351 14 residues pruned to eliminate duplicates Z: 14 16.676 1.690 0.624 0.831 1.000 0.615 N 1.266 14 residues pruned to eliminate duplicates Z: 13 15.129 1.795 0.480 0.788 0.917 0.833 CA 1.393 13 residues pruned to eliminate duplicates Z: 12 12.479 1.800 0.310 0.690 1.000 0.727 CB 1.341 12 residues pruned to eliminate duplicates Z: 12 17.776 1.850 0.718 0.779 1.000 0.818 CB 1.318 12 residues pruned to eliminate duplicates Z: 14 12.989 1.811 0.470 0.680 0.923 0.846 CB 1.242 14 residues pruned to eliminate duplicates Z: 36 17.617 1.662 0.590 0.549 0.943 0.686 CB 1.140 42 residues pruned to eliminate duplicates Z: 12 18.470 1.830 0.698 0.880 1.000 0.909 CA 1.299 12 residues pruned to eliminate duplicates Z: 14 13.182 1.784 0.428 0.697 0.923 0.846 CB 1.299 14 residues pruned to eliminate duplicates Z: 25 14.261 1.702 0.553 0.585 0.875 0.667 CB 1.160 25 residues pruned to eliminate duplicates Z: 13 11.312 1.876 0.310 0.773 0.917 0.833 CA 1.139 13 residues pruned to eliminate duplicates Z: 18 12.271 1.730 0.386 0.660 0.882 0.706 CB 1.212 18 residues pruned to eliminate duplicates Z: 19 13.772 1.792 0.396 0.728 0.889 0.722 CA 1.188 19 residues pruned to eliminate duplicates Z: 17 14.436 1.867 0.344 0.741 0.938 0.688 CB 1.236 17 residues pruned to eliminate duplicates Z: 23 11.292 1.688 0.451 0.513 0.909 0.545 CB 1.067 23 residues pruned to eliminate duplicates Z: 15 6.525 1.601 0.529 0.575 0.786 0.357 CB 0.843 15 residues pruned to eliminate duplicates Z: 10 3.555 1.503 0.555 0.376 0.556 0.333 CB 1.042 10 residues pruned to eliminate duplicates Z: 23 11.964 1.661 0.365 0.493 1.000 0.545 CB 1.133 23 residues pruned to eliminate duplicates Z: 17 10.576 1.605 0.379 0.519 1.000 0.688 CB 1.172 20 residues pruned to eliminate duplicates Z: 9 9.101 1.671 0.310 0.737 1.000 0.750 CB 1.188 9 residues pruned to eliminate duplicates Z: 17 9.279 1.643 0.242 0.432 0.938 0.688 CB 1.301 17 residues pruned to eliminate duplicates Z: 26 11.106 1.679 0.318 0.452 0.960 0.600 CB 1.098 26 residues pruned to eliminate duplicates Z: 17 8.852 1.670 0.149 0.440 0.938 0.625 CB 1.310 26 residues pruned to eliminate duplicates Z: 18 8.186 1.559 0.289 0.469 0.882 0.647 N 1.156 18 residues pruned to eliminate duplicates Z: 16 9.491 1.600 0.326 0.495 0.933 0.733 N 1.244 16 residues pruned to eliminate duplicates Z: 38 11.428 1.621 0.312 0.426 0.892 0.541 CB 1.070 48 residues pruned to eliminate duplicates Z: 9 8.708 1.690 0.342 0.643 1.000 1.000 CB 1.187 9 residues pruned to eliminate duplicates Z: 23 12.747 1.648 0.383 0.537 0.909 0.636 CB 1.265 23 residues pruned to eliminate duplicates Z: 14 7.431 1.559 0.291 0.641 0.846 0.538 CB 1.060 14 residues pruned to eliminate duplicates Z: 25 11.835 1.646 0.356 0.486 0.917 0.708 CB 1.197 25 residues pruned to eliminate duplicates Z: 32 14.129 1.637 0.420 0.543 0.968 0.742 CB 1.082 32 residues pruned to eliminate duplicates Z: 19 10.162 1.723 0.369 0.499 1.000 0.556 CB 1.016 19 residues pruned to eliminate duplicates Z: 29 12.435 1.690 0.280 0.525 0.929 0.536 CB 1.141 29 residues pruned to eliminate duplicates Z: 39 15.312 1.662 0.488 0.500 0.947 0.579 CB 1.060 37 residues pruned to eliminate duplicates Z: 17 13.388 1.545 0.557 0.713 1.000 0.500 CB 1.147 Z: 10 7.299 1.579 0.675 0.689 1.000 0.333 CA 0.773 10 residues pruned to eliminate duplicates Z: 18 8.501 1.704 0.583 0.334 0.824 0.412 CB 1.113 35 residues pruned to eliminate duplicates Z: 18 11.470 1.746 0.380 0.576 0.882 0.647 CB 1.215 18 residues pruned to eliminate duplicates Z: 13 9.031 1.746 0.438 0.577 0.833 0.750 CB 1.157 13 residues pruned to eliminate duplicates Z: 17 11.566 1.670 0.630 0.560 1.000 0.625 CB 1.002 17 residues pruned to eliminate duplicates Z: 12 9.724 1.706 0.204 0.642 1.000 0.909 CB 1.250 12 residues pruned to eliminate duplicates Z: 21 9.064 1.686 0.318 0.376 0.900 0.600 CB 1.157 21 residues pruned to eliminate duplicates Z: 37 15.619 1.670 0.535 0.515 0.944 0.667 CB 1.060 39 residues pruned to eliminate duplicates Z: 6 6.444 1.586 0.779 0.327 1.000 0.000 CA 1.235 Z: 6 4.570 1.498 0.872 0.407 0.800 0.400 CB 1.004 6 residues pruned to eliminate duplicates Z: 6 2.983 1.432 0.589 0.256 0.800 0.400 CA 0.969 6 residues pruned to eliminate duplicates Z: 16 10.106 1.571 0.301 0.745 0.933 0.667 CA 1.099 16 residues pruned to eliminate duplicates Z: 7 8.036 1.872 0.283 0.668 0.833 0.667 N 1.404 7 residues pruned to eliminate duplicates Z: 9 8.625 1.634 0.735 0.611 0.750 0.250 N 1.291 8 residues pruned to eliminate duplicates Z: 13 12.806 1.597 0.596 0.819 0.917 0.583 CB 1.200 13 residues pruned to eliminate duplicates Z: 11 14.712 1.714 0.668 0.776 0.900 0.700 CB 1.417 11 residues pruned to eliminate duplicates Z: 14 11.515 1.607 0.472 0.701 0.923 0.692 CB 1.218 14 residues pruned to eliminate duplicates Z: 9 8.549 1.565 0.736 0.762 1.000 0.750 CB 0.882 9 residues pruned to eliminate duplicates Z: 6 3.479 1.624 0.340 0.567 0.800 0.400 CB 0.838 6 residues pruned to eliminate duplicates Z: 6 2.304 1.454 0.399 0.480 0.800 0.600 CB 0.646 6 residues pruned to eliminate duplicates Z: 7 2.847 1.346 0.262 0.458 1.000 0.833 CA 0.715 7 residues pruned to eliminate duplicates Z: 13 8.893 1.676 0.353 0.692 0.833 0.417 N 1.139 13 residues pruned to eliminate duplicates Z: 11 13.042 1.803 0.497 0.735 1.000 0.400 N 1.237 11 residues pruned to eliminate duplicates Z: 10 12.498 1.819 0.705 0.701 0.889 0.444 N 1.258 10 residues pruned to eliminate duplicates Z: 11 12.597 1.794 0.563 0.792 1.000 0.600 CB 1.099 11 residues pruned to eliminate duplicates Z: 14 9.913 1.671 0.563 0.568 0.846 0.308 CB 1.165 14 residues pruned to eliminate duplicates Z: 8 9.887 1.866 0.878 0.717 0.857 0.429 CB 1.022 8 residues pruned to eliminate duplicates Z: 18 8.122 1.572 0.407 0.468 0.824 0.353 CB 1.117 18 residues pruned to eliminate duplicates Z: 14 8.538 1.590 0.507 0.608 0.846 0.462 CB 1.054 12 residues pruned to eliminate duplicates Z: 13 11.446 1.589 0.566 0.770 1.000 0.667 N 1.045 13 residues pruned to eliminate duplicates Z: 6 2.617 1.349 0.365 0.196 1.000 0.200 N 0.913 6 residues pruned to eliminate duplicates Z: 23 10.300 1.722 0.555 0.413 0.818 0.636 CA 1.098 23 residues pruned to eliminate duplicates Z: 12 9.845 1.755 0.701 0.410 0.909 0.455 CA 1.202 12 residues pruned to eliminate duplicates Z: 15 10.932 1.739 0.762 0.549 0.857 0.571 CA 1.061 15 residues pruned to eliminate duplicates Z: 23 11.886 1.778 0.645 0.444 0.864 0.455 CA 1.062 26 residues pruned to eliminate duplicates 6 1.791 1.177 1.048 0.473 0.600 0.400 N 0.569 ? Z: 7 5.361 1.727 0.339 0.538 1.000 0.500 CB 0.912 10 residues pruned to eliminate duplicates Z: 15 10.051 1.682 0.357 0.683 0.929 0.643 CB 1.071 15 residues pruned to eliminate duplicates Z: 9 3.449 1.612 0.073 0.459 0.750 0.500 CB 0.980 9 residues pruned to eliminate duplicates Z: 18 13.023 1.751 0.422 0.620 0.941 0.765 CA 1.204 18 residues pruned to eliminate duplicates Z: 14 12.495 1.660 0.714 0.651 0.846 0.538 CB 1.250 14 residues pruned to eliminate duplicates Z: 29 18.077 1.799 0.680 0.509 0.929 0.464 CA 1.207 29 residues pruned to eliminate duplicates Z: 13 12.186 1.793 0.536 0.597 0.833 0.500 CB 1.398 13 residues pruned to eliminate duplicates Z: 11 15.142 1.810 0.598 0.751 1.000 0.600 CA 1.323 11 residues pruned to eliminate duplicates Z: 9 13.128 1.787 0.697 0.698 1.000 0.750 CB 1.278 9 residues pruned to eliminate duplicates Z: 12 9.389 1.817 0.574 0.609 0.727 0.636 CB 1.227 12 residues pruned to eliminate duplicates Z: 10 18.593 1.888 0.774 0.787 1.000 0.667 CB 1.438 10 residues pruned to eliminate duplicates Z: 17 14.593 1.605 0.878 0.582 0.875 0.375 N 1.279 17 residues pruned to eliminate duplicates Z: 25 21.912 1.752 0.651 0.780 1.000 0.583 CB 1.208 27 residues pruned to eliminate duplicates Z: 12 19.041 1.653 0.873 0.846 1.000 0.636 CB 1.378 12 residues pruned to eliminate duplicates Z: 28 20.764 1.699 0.580 0.721 1.000 0.556 CB 1.219 25 residues pruned to eliminate duplicates Z: 24 17.996 1.639 0.819 0.718 0.957 0.391 CB 1.081 24 residues pruned to eliminate duplicates Z: 21 14.894 1.676 0.715 0.689 0.850 0.650 CB 1.146 21 residues pruned to eliminate duplicates Z: 25 16.275 1.728 0.523 0.692 0.917 0.500 CB 1.155 30 residues pruned to eliminate duplicates Z: 13 13.745 1.754 0.868 0.800 0.833 0.583 CA 1.118 13 residues pruned to eliminate duplicates Z: 18 14.413 1.618 0.832 0.666 0.941 0.412 CB 1.075 18 residues pruned to eliminate duplicates Z: 19 10.639 1.621 0.425 0.624 0.944 0.500 CB 1.022 19 residues pruned to eliminate duplicates Z: 40 18.581 1.687 0.609 0.656 0.897 0.538 CB 1.056 40 residues pruned to eliminate duplicates Z: 28 15.324 1.703 0.558 0.560 0.889 0.667 CB 1.180 48 residues pruned to eliminate duplicates Z: 13 11.082 1.766 0.362 0.746 0.917 0.500 CB 1.165 13 residues pruned to eliminate duplicates Z: 17 13.851 1.631 0.610 0.666 1.000 0.438 CB 1.131 17 residues pruned to eliminate duplicates Z: 32 19.706 1.763 0.617 0.547 0.903 0.516 CB 1.313 32 residues pruned to eliminate duplicates Z: 17 14.017 1.692 0.696 0.653 0.938 0.625 CB 1.130 17 residues pruned to eliminate duplicates Z: 18 12.595 1.666 0.784 0.612 0.882 0.294 CB 1.047 18 residues pruned to eliminate duplicates Z: 48 15.314 1.628 0.479 0.451 0.851 0.447 CB 1.146 48 residues pruned to eliminate duplicates Z: 33 18.040 1.688 0.561 0.590 0.938 0.531 CB 1.184 33 residues pruned to eliminate duplicates Z: 17 13.774 1.740 0.491 0.488 0.938 0.625 CB 1.433 Z: 6 3.777 1.661 0.451 0.247 0.800 0.000 CB 1.172 6 residues pruned to eliminate duplicates Z: 18 10.558 1.724 0.386 0.358 0.882 0.353 CA 1.415 17 residues pruned to eliminate duplicates Z: 6 4.125 1.610 0.757 0.235 1.000 0.600 CA 0.888 6 residues pruned to eliminate duplicates Z: 20 13.167 1.703 0.538 0.415 0.947 0.526 CA 1.331 18 residues pruned to eliminate duplicates Z: 6 5.735 1.583 0.616 0.471 1.000 0.400 CA 1.032 6 residues pruned to eliminate duplicates Z: 20 12.384 1.721 0.453 0.420 0.895 0.421 CA 1.380 21 residues pruned to eliminate duplicates Z: 18 11.604 1.675 0.467 0.458 0.941 0.588 CA 1.269 18 residues pruned to eliminate duplicates Z: 18 13.580 1.761 0.433 0.552 0.941 0.529 CA 1.319 17 residues pruned to eliminate duplicates Z: 10 13.171 1.733 0.567 0.877 1.000 1.000 CA 1.174 10 residues pruned to eliminate duplicates Z: 17 14.302 1.625 0.675 0.714 0.938 0.625 CB 1.155 15 residues pruned to eliminate duplicates Z: 11 9.780 1.744 0.470 0.813 0.900 0.700 CB 1.021 11 residues pruned to eliminate duplicates Z: 21 12.040 1.627 0.551 0.599 0.900 0.450 CB 1.079 21 residues pruned to eliminate duplicates Z: 12 10.508 1.711 0.767 0.742 0.818 0.455 CA 1.031 12 residues pruned to eliminate duplicates Z: 14 11.334 1.686 0.607 0.695 0.923 0.538 CA 1.052 14 residues pruned to eliminate duplicates Z: 13 12.069 1.757 0.535 0.687 0.917 0.583 CA 1.187 13 residues pruned to eliminate duplicates Z: 12 9.109 1.619 0.708 0.707 0.818 0.636 CA 1.005 12 residues pruned to eliminate duplicates Z: 20 9.936 1.628 0.831 0.621 0.789 0.526 CB 0.864 20 residues pruned to eliminate duplicates Z: 15 11.254 1.581 0.707 0.685 0.929 0.643 CB 1.013 15 residues pruned to eliminate duplicates Z: 22 15.120 1.653 0.689 0.548 0.905 0.429 CB 1.246 22 residues pruned to eliminate duplicates Z: 7 6.563 1.838 0.240 0.795 0.667 0.333 CB 1.361 7 residues pruned to eliminate duplicates Z: 16 8.352 1.728 0.545 0.537 0.800 0.333 CB 0.973 16 residues pruned to eliminate duplicates Z: 10 7.533 1.767 0.841 0.671 0.778 0.333 CB 0.847 10 residues pruned to eliminate duplicates Z: 17 6.460 1.645 0.627 0.565 0.750 0.312 CB 0.755 17 residues pruned to eliminate duplicates Z: 18 6.106 1.430 0.333 0.364 0.882 0.176 CA 1.019 18 residues pruned to eliminate duplicates Z: 20 10.515 1.677 0.734 0.381 0.737 0.579 CB 1.277 20 residues pruned to eliminate duplicates Z: 22 12.644 1.692 0.519 0.500 0.905 0.476 CB 1.187 22 residues pruned to eliminate duplicates Z: 24 10.159 1.618 0.462 0.393 0.783 0.348 N 1.282 24 residues pruned to eliminate duplicates Z: 21 13.039 1.771 0.587 0.378 0.900 0.500 CB 1.312 21 residues pruned to eliminate duplicates Z: 15 9.440 1.730 0.635 0.498 0.786 0.500 CB 1.138 15 residues pruned to eliminate duplicates Z: 21 6.740 1.682 0.396 0.392 0.650 0.350 CB 1.107 21 residues pruned to eliminate duplicates Z: 9 4.788 1.502 0.497 0.501 0.625 0.375 CB 1.204 9 residues pruned to eliminate duplicates Z: 16 16.138 1.748 0.767 0.607 0.933 0.467 CB 1.306 16 residues pruned to eliminate duplicates Z: 18 14.579 1.713 0.821 0.606 0.941 0.471 CB 1.089 18 residues pruned to eliminate duplicates Z: 33 12.932 1.655 0.619 0.528 0.750 0.406 CB 1.106 33 residues pruned to eliminate duplicates Z: 18 15.567 1.715 0.721 0.596 1.000 0.647 CB 1.167 18 residues pruned to eliminate duplicates Z: 29 10.807 1.664 0.514 0.464 0.786 0.321 CB 1.071 29 residues pruned to eliminate duplicates Z: 17 11.633 1.697 0.654 0.612 0.938 0.625 CB 0.994 17 residues pruned to eliminate duplicates Z: 23 10.967 1.662 0.423 0.503 0.864 0.591 CB 1.141 23 residues pruned to eliminate duplicates Z: 18 13.962 1.764 0.633 0.641 0.882 0.529 CB 1.168 18 residues pruned to eliminate duplicates Z: 20 14.693 1.694 0.711 0.612 1.000 0.737 CB 1.046 20 residues pruned to eliminate duplicates Z: 11 4.906 1.512 0.471 0.368 0.800 0.300 CA 1.005 11 residues pruned to eliminate duplicates Z: 18 11.329 1.807 0.446 0.584 0.882 0.765 CB 1.099 18 residues pruned to eliminate duplicates Z: 41 20.513 1.724 0.519 0.603 0.925 0.575 CB 1.214 40 residues pruned to eliminate duplicates Z: 6 4.143 1.473 0.804 0.550 1.000 0.400 CB 0.664 6 residues pruned to eliminate duplicates Z: 27 14.826 1.768 0.496 0.506 0.923 0.615 CB 1.183 26 residues pruned to eliminate duplicates Z: 7 3.747 1.496 0.851 0.325 0.667 0.667 CB 1.004 7 residues pruned to eliminate duplicates Z: 32 16.046 1.774 0.600 0.523 0.839 0.742 CB 1.184 46 residues pruned to eliminate duplicates Z: 7 3.997 1.378 0.486 0.531 1.000 0.833 CA 0.773 7 residues pruned to eliminate duplicates Z: 10 7.700 1.855 0.309 0.572 0.778 0.444 CA 1.268 10 residues pruned to eliminate duplicates Z: 42 24.869 1.928 0.411 0.571 0.902 0.634 CB 1.476 42 residues pruned to eliminate duplicates Z: 12 10.042 1.867 0.284 0.583 0.818 0.727 CB 1.425 12 residues pruned to eliminate duplicates Z: 13 8.106 1.803 0.168 0.538 0.917 0.417 CA 1.167 13 residues pruned to eliminate duplicates Z: 11 9.625 1.831 0.362 0.620 0.800 0.700 CA 1.361 11 residues pruned to eliminate duplicates Z: 20 8.311 1.681 0.334 0.396 0.842 0.579 CB 1.127 20 residues pruned to eliminate duplicates Z: 43 25.037 1.890 0.457 0.565 0.857 0.643 CB 1.537 49 residues pruned to eliminate duplicates Z: 6 4.467 1.684 0.657 0.355 0.800 0.600 CB 1.047 Z: 6 5.111 1.534 0.542 0.433 1.000 0.800 CA 1.035 Z: 6 2.060 1.530 0.067 0.388 0.800 0.600 CA 0.794 5 residues pruned to eliminate duplicates Z: 32 16.902 1.886 0.187 0.494 0.903 0.484 N 1.512 45 residues pruned to eliminate duplicates Z: 20 8.662 1.636 0.500 0.251 0.842 0.421 N 1.280 20 residues pruned to eliminate duplicates Z: 30 17.497 1.840 0.398 0.445 0.897 0.655 CB 1.491 26 residues pruned to eliminate duplicates Z: 6 6.241 1.342 1.213 0.371 1.000 0.400 CB 1.079 5 residues pruned to eliminate duplicates Z: 13 20.647 2.068 0.754 0.667 0.917 0.667 CA 1.536 17 residues pruned to eliminate duplicates Z: 13 24.726 2.054 0.686 0.778 1.000 0.833 CA 1.613 12 residues pruned to eliminate duplicates Z: 13 25.680 2.015 1.042 0.719 1.000 0.667 N 1.477 13 residues pruned to eliminate duplicates Z: 16 16.477 1.976 0.704 0.594 0.800 0.600 CB 1.444 16 residues pruned to eliminate duplicates Z: 33 20.662 1.873 0.632 0.496 0.844 0.594 CB 1.423 33 residues pruned to eliminate duplicates Z: 17 25.936 2.033 0.814 0.666 0.938 0.688 N 1.608 17 residues pruned to eliminate duplicates Z: 20 21.754 1.990 0.800 0.587 0.842 0.632 CB 1.522 20 residues pruned to eliminate duplicates Z: 28 26.971 1.947 0.781 0.595 0.889 0.593 CB 1.537 28 residues pruned to eliminate duplicates Z: 27 20.191 1.850 0.662 0.505 0.923 0.500 CB 1.388 27 residues pruned to eliminate duplicates Z: 36 19.138 1.832 0.521 0.491 0.800 0.514 CB 1.465 36 residues pruned to eliminate duplicates Z: 18 22.210 1.984 0.744 0.650 0.882 0.706 CB 1.534 18 residues pruned to eliminate duplicates Z: 28 15.644 1.826 0.365 0.525 0.852 0.556 CB 1.383 29 residues pruned to eliminate duplicates Z: 6 2.431 1.607 0.054 0.263 0.800 0.800 CB 1.051 6 residues pruned to eliminate duplicates Z: 38 19.855 1.799 0.356 0.514 0.892 0.541 CB 1.480 35 residues pruned to eliminate duplicates Z: 8 7.720 1.526 0.442 0.745 0.857 0.429 CB 1.243 8 residues pruned to eliminate duplicates Z: 12 6.484 1.519 1.027 0.452 0.818 0.364 CB 0.815 12 residues pruned to eliminate duplicates Z: 19 11.074 1.780 0.609 0.535 0.778 0.444 CB 1.132 19 residues pruned to eliminate duplicates Z: 11 5.808 1.550 0.486 0.559 0.700 0.300 N 1.076 12 residues pruned to eliminate duplicates Z: 9 8.558 1.586 0.270 0.795 1.000 0.750 CB 1.159 9 residues pruned to eliminate duplicates Z: 6 6.406 1.543 0.345 0.723 1.000 0.800 N 1.129 6 residues pruned to eliminate duplicates Z: 31 21.062 1.827 0.610 0.570 0.900 0.567 N 1.357 31 residues pruned to eliminate duplicates Z: 7 3.658 1.402 0.229 0.647 0.833 0.500 CA 0.907 5 residues pruned to eliminate duplicates Z: 8 8.691 1.743 0.763 0.850 0.857 0.429 N 0.924 8 residues pruned to eliminate duplicates Z: 13 8.176 1.610 0.600 0.576 0.917 0.583 N 0.929 13 residues pruned to eliminate duplicates Z: 9 11.197 1.727 0.769 0.850 1.000 0.625 N 0.960 9 residues pruned to eliminate duplicates Z: 10 10.635 1.649 0.679 0.847 0.889 0.333 N 1.070 9 residues pruned to eliminate duplicates Z: 9 11.431 1.703 0.651 0.865 1.000 0.375 N 1.053 9 residues pruned to eliminate duplicates Z: 15 14.886 1.747 0.597 0.790 1.000 0.643 CB 1.106 15 residues pruned to eliminate duplicates Z: 17 15.561 1.726 0.721 0.813 0.938 0.562 CB 1.064 19 residues pruned to eliminate duplicates Z: 6 7.313 1.541 1.039 0.840 0.800 0.800 CB 0.971 6 residues pruned to eliminate duplicates Z: 20 15.860 1.711 0.666 0.769 1.000 0.789 CB 1.006 20 residues pruned to eliminate duplicates Z: 10 6.592 1.651 0.588 0.473 0.889 0.556 CA 0.969 10 residues pruned to eliminate duplicates Z: 9 7.552 1.755 0.448 0.651 0.875 0.875 CA 1.043 9 residues pruned to eliminate duplicates Z: 7 3.285 1.710 1.223 0.242 0.667 0.500 CB 0.713 7 residues pruned to eliminate duplicates Z: 6 4.967 1.771 1.013 0.489 0.600 0.200 N 1.051 6 residues pruned to eliminate duplicates Z: 10 7.962 1.680 0.554 0.687 0.889 0.778 CB 0.963 10 residues pruned to eliminate duplicates Z: 10 6.683 1.655 0.476 0.567 1.000 0.667 CA 0.855 10 residues pruned to eliminate duplicates Z: 26 18.141 1.728 0.470 0.810 1.000 0.720 CB 1.090 27 residues pruned to eliminate duplicates Z: 6 4.334 1.672 0.159 0.808 1.000 1.000 CA 0.765 6 residues pruned to eliminate duplicates Z: 32 18.099 1.687 0.500 0.574 0.968 0.581 CA 1.236 45 residues pruned to eliminate duplicates Z: 9 6.668 1.603 0.309 0.857 1.000 0.750 CA 0.828 9 residues pruned to eliminate duplicates Z: 9 6.163 1.619 0.481 0.834 1.000 0.625 CA 0.681 9 residues pruned to eliminate duplicates Z: 29 11.733 1.706 0.344 0.486 0.857 0.571 CA 1.145 29 residues pruned to eliminate duplicates Z: 26 14.520 1.757 0.395 0.522 0.880 0.480 CA 1.317 26 residues pruned to eliminate duplicates Z: 19 9.125 1.647 0.498 0.637 0.833 0.667 CB 0.920 19 residues pruned to eliminate duplicates Z: 22 8.056 1.560 0.383 0.473 0.810 0.476 CA 1.034 22 residues pruned to eliminate duplicates Z: 29 17.135 1.747 0.452 0.581 0.964 0.607 CB 1.224 29 residues pruned to eliminate duplicates Z: 17 10.296 1.656 0.423 0.686 0.938 0.625 CB 0.983 17 residues pruned to eliminate duplicates Z: 22 13.639 1.807 0.347 0.518 0.952 0.571 CA 1.260 21 residues pruned to eliminate duplicates Z: 8 3.551 1.236 0.602 0.352 1.000 0.714 CA 0.796 Z: 6 3.333 1.312 0.659 0.458 1.000 0.400 CA 0.715 6 residues pruned to eliminate duplicates Z: 17 14.896 1.857 0.493 0.558 0.938 0.875 CA 1.354 25 residues pruned to eliminate duplicates Z: 23 14.906 1.799 0.490 0.564 0.955 0.636 CA 1.168 23 residues pruned to eliminate duplicates Z: 10 16.207 1.992 0.709 0.565 1.000 0.667 CB 1.490 10 residues pruned to eliminate duplicates Z: 18 16.347 1.935 0.561 0.519 1.000 0.471 CA 1.288 19 residues pruned to eliminate duplicates Z: 6 2.681 1.657 0.090 0.343 1.000 0.200 CA 0.788 6 residues pruned to eliminate duplicates Z: 10 11.325 1.860 0.528 0.507 0.889 0.444 CB 1.484 10 residues pruned to eliminate duplicates Z: 21 17.111 1.796 0.602 0.550 0.950 0.550 CA 1.333 21 residues pruned to eliminate duplicates Z: 11 13.033 1.901 0.508 0.526 1.000 0.700 CB 1.401 11 residues pruned to eliminate duplicates Z: 11 12.309 1.847 0.668 0.553 1.000 0.600 CA 1.200 11 residues pruned to eliminate duplicates Z: 12 9.438 1.571 0.966 0.558 0.818 0.545 N 1.065 12 residues pruned to eliminate duplicates Z: 11 16.736 1.950 0.716 0.643 0.900 0.600 CB 1.539 11 residues pruned to eliminate duplicates Z: 13 10.741 1.845 0.616 0.517 0.833 0.417 CB 1.228 13 residues pruned to eliminate duplicates Z: 10 10.474 1.822 0.522 0.641 0.778 0.556 N 1.418 Z: 13 7.069 1.697 0.266 0.734 0.833 0.750 CB 0.924 13 residues pruned to eliminate duplicates Z: 8 10.440 1.824 0.312 0.737 1.000 1.000 CA 1.333 15 residues pruned to eliminate duplicates Z: 11 12.009 1.706 0.455 0.903 1.000 0.900 CB 1.091 15 residues pruned to eliminate duplicates Z: 10 12.160 1.774 0.450 0.894 1.000 0.889 CB 1.130 10 residues pruned to eliminate duplicates Z: 13 13.927 1.642 0.612 0.786 1.000 0.833 CB 1.181 11 residues pruned to eliminate duplicates Z: 9 9.253 1.720 0.694 0.799 0.875 0.500 N 0.988 16 residues pruned to eliminate duplicates Z: 11 10.838 1.628 0.815 0.723 0.900 0.400 CA 1.053 11 residues pruned to eliminate duplicates Z: 6 9.472 1.714 0.649 0.885 1.000 1.000 N 1.082 6 residues pruned to eliminate duplicates Z: 17 10.333 1.488 0.666 0.584 0.938 0.375 N 1.025 12 residues pruned to eliminate duplicates Z: 6 4.269 1.328 0.561 0.459 1.000 0.800 CA 0.960 Z: 17 13.793 1.759 0.489 0.711 0.875 0.688 CA 1.243 17 residues pruned to eliminate duplicates Z: 35 19.543 1.872 0.346 0.544 0.971 0.735 CA 1.314 35 residues pruned to eliminate duplicates Z: 27 13.787 1.841 0.294 0.456 0.885 0.731 CA 1.343 27 residues pruned to eliminate duplicates Z: 46 16.226 1.788 0.403 0.424 0.844 0.644 CB 1.236 52 residues pruned to eliminate duplicates Z: 15 18.059 1.824 0.488 0.861 1.000 0.714 CA 1.307 15 residues pruned to eliminate duplicates Z: 17 18.381 1.832 0.536 0.738 0.938 0.812 N 1.407 17 residues pruned to eliminate duplicates Z: 18 21.798 1.855 0.770 0.688 0.941 0.647 N 1.439 18 residues pruned to eliminate duplicates Z: 16 19.395 1.856 0.589 0.786 1.000 0.800 CB 1.321 16 residues pruned to eliminate duplicates Z: 17 24.353 1.849 0.827 0.727 1.000 0.875 N 1.468 24 residues pruned to eliminate duplicates Z: 14 22.288 1.893 0.709 0.903 1.000 1.000 CA 1.362 14 residues pruned to eliminate duplicates Z: 17 22.159 1.858 0.836 0.778 0.875 0.625 N 1.452 17 residues pruned to eliminate duplicates Z: 16 18.382 1.843 0.782 0.716 0.867 0.800 N 1.372 16 residues pruned to eliminate duplicates Z: 37 19.790 1.829 0.568 0.526 0.944 0.694 CB 1.187 37 residues pruned to eliminate duplicates Z: 14 19.619 1.867 0.805 0.872 0.923 0.769 N 1.275 14 residues pruned to eliminate duplicates Z: 21 23.946 1.828 0.749 0.740 0.950 0.600 CA 1.421 17 residues pruned to eliminate duplicates Z: 29 27.278 1.767 0.680 0.795 0.964 0.714 CA 1.391 20 residues pruned to eliminate duplicates Z: 14 12.137 1.732 0.412 0.844 1.000 0.846 CA 1.024 14 residues pruned to eliminate duplicates Z: 30 24.178 1.767 0.664 0.763 0.966 0.690 CA 1.252 30 residues pruned to eliminate duplicates Z: 25 21.117 1.801 0.710 0.708 0.875 0.625 CB 1.324 25 residues pruned to eliminate duplicates Z: 29 25.585 1.791 0.729 0.725 0.964 0.607 CB 1.322 29 residues pruned to eliminate duplicates Z: 21 25.112 1.834 0.937 0.660 0.950 0.700 CA 1.434 21 residues pruned to eliminate duplicates Z: 31 23.971 1.762 0.725 0.707 1.000 0.667 CA 1.193 31 residues pruned to eliminate duplicates Z: 26 21.932 1.760 0.763 0.673 0.960 0.560 CA 1.256 26 residues pruned to eliminate duplicates Z: 15 13.272 1.704 0.675 0.627 0.929 0.643 CA 1.187 15 residues pruned to eliminate duplicates Z: 19 11.820 1.656 0.488 0.591 0.889 0.556 N 1.166 19 residues pruned to eliminate duplicates Z: 29 26.855 1.794 0.734 0.754 0.964 0.571 CA 1.349 29 residues pruned to eliminate duplicates Z: 31 20.112 1.741 0.580 0.708 0.867 0.633 CA 1.275 31 residues pruned to eliminate duplicates Z: 31 24.658 1.761 0.785 0.725 0.900 0.500 CA 1.299 31 residues pruned to eliminate duplicates Z: 31 22.977 1.760 0.649 0.695 0.900 0.567 CA 1.344 31 residues pruned to eliminate duplicates Z: 17 12.383 1.702 0.590 0.652 0.875 0.750 CA 1.135 17 residues pruned to eliminate duplicates 574 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 6 D: 9 E: 10 F: 11 G: 10 H: 9 I: 8 J: 29 K: 13 L: 27 M: 14 N: 7 O: 23 P: 22 Q: 6 R: 25 S: 100 T: 19 U: 52 V: 54 W: 43 X: 13 Y: 51 CC for partial structure against native data = 28.34 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.399, Connect. = 0.670 for dens.mod. cycle 1 = 0.300, Contrast = 0.464, Connect. = 0.693 for dens.mod. cycle 2 = 0.300, Contrast = 0.535, Connect. = 0.727 for dens.mod. cycle 3 = 0.300, Contrast = 0.541, Connect. = 0.731 for dens.mod. cycle 4 = 0.300, Contrast = 0.549, Connect. = 0.735 for dens.mod. cycle 5 = 0.300, Contrast = 0.553, Connect. = 0.739 for dens.mod. cycle 6 = 0.300, Contrast = 0.557, Connect. = 0.741 for dens.mod. cycle 7 = 0.300, Contrast = 0.560, Connect. = 0.744 for dens.mod. cycle 8 = 0.300, Contrast = 0.561, Connect. = 0.745 for dens.mod. cycle 9 = 0.300, Contrast = 0.562, Connect. = 0.747 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4014 peaks > 0.5 sigma used to seed fragment search Space for about 1077 unique residues taking solvent into account 750 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 15.614 1.848 0.494 0.672 0.933 0.600 CB 1.335 B: 8 17.767 2.057 0.537 0.895 1.000 0.714 CA 1.523 C: 12 12.873 1.631 0.305 0.887 0.909 0.818 N 1.446 D: 12 11.349 1.862 0.586 0.454 0.909 0.636 CA 1.337 E: 13 12.931 1.757 0.484 0.671 0.917 0.333 CA 1.335 F: 16 13.935 1.808 0.510 0.797 0.867 0.667 CB 1.173 8 residues pruned to eliminate duplicates G: 8 15.236 1.850 0.557 0.798 1.000 0.857 N 1.540 11 residues pruned to eliminate duplicates H: 13 6.970 1.876 0.012 0.347 0.917 0.583 CB 1.365 10 residues pruned to eliminate duplicates I: 7 12.624 1.897 0.406 0.830 1.000 0.667 CB 1.453 6 residues pruned to eliminate duplicates J: 9 13.290 1.871 0.479 0.746 1.000 0.750 CB 1.364 K: 11 16.725 1.861 0.733 0.867 0.900 0.700 N 1.333 L: 28 13.414 1.702 0.594 0.431 0.852 0.630 CA 1.200 M: 13 11.283 1.760 0.355 0.647 0.833 0.333 CA 1.429 13 residues pruned to eliminate duplicates N: 8 10.942 1.656 0.442 0.844 1.000 0.857 N 1.288 O: 7 6.556 1.757 0.472 0.423 1.000 0.667 CB 1.121 P: 11 15.269 1.867 0.359 0.912 1.000 1.000 CA 1.348 11 residues pruned to eliminate duplicates Q: 12 16.833 1.982 0.658 0.746 0.909 0.727 N 1.364 8 residues pruned to eliminate duplicates R: 14 16.480 1.787 0.568 0.837 0.923 0.846 CA 1.322 S: 11 17.046 1.847 0.512 0.892 1.000 0.900 CB 1.387 10 residues pruned to eliminate duplicates T: 9 5.641 1.441 0.274 0.725 1.000 0.750 CB 0.887 U: 9 14.657 1.740 0.539 0.918 1.000 1.000 N 1.365 9 residues pruned to eliminate duplicates V: 18 10.979 1.707 0.567 0.547 0.824 0.588 CB 1.154 6 residues pruned to eliminate duplicates W: 9 6.919 1.711 0.201 0.561 0.875 0.625 CB 1.282 X: 11 11.066 1.763 0.477 0.678 0.900 0.700 CB 1.268 Y: 14 18.057 1.886 0.851 0.690 0.846 0.385 N 1.425 12 residues pruned to eliminate duplicates Z: 10 8.496 1.670 0.828 0.643 0.778 0.556 CB 1.044 Z: 13 13.244 1.656 0.742 0.761 1.000 0.583 CB 1.050 9 residues pruned to eliminate duplicates Z: 9 9.448 1.577 0.689 0.822 0.875 0.500 CB 1.084 Z: 8 4.123 1.609 0.354 0.651 0.857 0.714 CB 0.725 Z: 7 9.640 1.727 0.797 0.744 1.000 1.000 CB 1.019 Z: 6 5.671 1.646 0.550 0.515 1.000 0.800 CA 0.979 Z: 8 4.444 1.495 0.587 0.651 1.000 0.571 CB 0.615 Z: 14 11.418 1.888 0.289 0.690 0.846 0.692 CB 1.293 14 residues pruned to eliminate duplicates Z: 12 9.841 1.587 0.570 0.736 0.818 0.727 CB 1.178 Z: 10 3.447 1.634 0.097 0.350 0.778 0.556 CB 0.969 Z: 6 5.522 1.823 0.165 0.880 1.000 0.800 CB 0.842 Z: 11 17.235 1.770 0.657 0.887 1.000 0.600 CB 1.339 11 residues pruned to eliminate duplicates Z: 14 14.357 1.904 0.650 0.662 0.923 0.692 CB 1.182 16 residues pruned to eliminate duplicates Z: 18 10.234 1.680 0.435 0.490 0.824 0.588 CA 1.263 18 residues pruned to eliminate duplicates Z: 10 7.500 1.301 0.679 0.741 0.889 0.556 CA 1.038 Z: 6 5.159 1.695 0.152 0.422 1.000 0.600 O 1.281 Z: 6 3.298 1.567 0.452 0.404 0.600 0.400 N 1.194 Z: 11 10.472 1.618 0.189 0.865 1.000 0.800 CB 1.262 11 residues pruned to eliminate duplicates Z: 8 3.763 1.591 0.390 0.295 0.857 0.571 CB 0.944 6 residues pruned to eliminate duplicates Z: 20 12.284 1.717 0.396 0.537 0.947 0.632 CB 1.198 4 residues pruned to eliminate duplicates Z: 6 5.525 1.773 0.460 0.476 0.800 0.800 CB 1.222 Z: 11 17.835 1.894 0.498 0.868 1.000 0.900 CA 1.453 12 residues pruned to eliminate duplicates Z: 8 6.936 1.718 0.659 0.606 0.857 0.571 CB 0.971 7 residues pruned to eliminate duplicates Z: 12 11.262 1.620 0.282 0.875 1.000 0.909 CB 1.189 13 residues pruned to eliminate duplicates Z: 11 13.871 1.850 0.372 0.847 1.000 0.800 CB 1.283 11 residues pruned to eliminate duplicates Z: 15 10.730 1.770 0.513 0.583 0.786 0.500 N 1.258 15 residues pruned to eliminate duplicates Z: 11 15.201 1.805 0.923 0.837 0.900 0.800 CA 1.150 Z: 18 8.452 1.634 0.517 0.411 0.882 0.765 CB 1.029 18 residues pruned to eliminate duplicates Z: 9 6.406 1.634 0.076 0.857 0.875 0.750 CA 1.085 Z: 13 13.666 1.698 0.844 0.803 0.917 0.583 CA 1.055 11 residues pruned to eliminate duplicates Z: 11 17.881 1.797 0.727 0.890 1.000 0.900 CB 1.311 11 residues pruned to eliminate duplicates Z: 14 23.063 1.861 0.880 0.791 1.000 0.769 CA 1.416 14 residues pruned to eliminate duplicates Z: 7 4.131 1.487 0.475 0.426 0.833 0.667 N 0.997 Z: 12 6.655 1.463 0.602 0.384 1.000 0.818 CA 0.968 8 residues pruned to eliminate duplicates Z: 14 21.557 1.726 1.086 0.891 1.000 0.692 N 1.194 13 residues pruned to eliminate duplicates Z: 13 17.671 1.928 0.619 0.784 0.833 0.500 N 1.527 13 residues pruned to eliminate duplicates Z: 11 14.244 1.618 0.617 0.872 1.000 0.600 CB 1.255 Z: 39 13.486 1.746 0.400 0.415 0.842 0.553 CB 1.161 21 residues pruned to eliminate duplicates Z: 11 8.032 1.579 0.099 0.845 1.000 0.800 CB 1.088 11 residues pruned to eliminate duplicates Z: 6 5.315 1.715 0.163 0.768 1.000 0.800 CB 0.940 Z: 9 8.514 1.878 0.582 0.703 0.750 0.750 CB 1.122 9 residues pruned to eliminate duplicates Z: 16 6.907 1.660 0.298 0.391 0.733 0.533 CB 1.266 16 residues pruned to eliminate duplicates Z: 9 8.900 1.452 0.543 0.720 1.000 0.375 CB 1.151 Z: 9 9.254 1.740 0.415 0.817 0.875 0.625 CB 1.153 9 residues pruned to eliminate duplicates Z: 6 3.447 1.666 0.409 0.454 0.600 0.400 CB 1.147 Z: 9 14.417 1.843 0.897 0.815 0.875 0.750 CB 1.267 9 residues pruned to eliminate duplicates Z: 11 9.562 1.784 0.592 0.445 0.900 0.800 CB 1.252 Z: 11 12.086 1.763 0.698 0.893 0.900 0.900 CA 1.018 11 residues pruned to eliminate duplicates Z: 8 6.907 1.649 0.468 0.836 0.857 0.714 N 0.942 Z: 11 12.206 1.728 0.503 0.840 1.000 1.000 CB 1.109 18 residues pruned to eliminate duplicates Z: 7 9.977 1.778 0.359 0.834 1.000 0.833 N 1.264 Z: 7 9.578 1.610 0.569 0.713 1.000 0.500 CB 1.276 7 residues pruned to eliminate duplicates Z: 6 6.890 1.804 0.225 0.757 1.000 0.600 CB 1.110 6 residues pruned to eliminate duplicates Z: 15 15.498 1.734 0.676 0.620 0.929 0.714 CA 1.370 9 residues pruned to eliminate duplicates Z: 10 14.026 1.838 0.468 0.799 1.000 0.667 CA 1.334 10 residues pruned to eliminate duplicates Z: 14 11.245 1.608 0.481 0.857 0.923 0.769 CB 1.045 Z: 13 10.275 1.936 0.527 0.512 0.917 0.667 CB 1.082 Z: 13 25.004 1.956 1.039 0.832 0.917 0.500 N 1.483 13 residues pruned to eliminate duplicates Z: 16 10.222 1.698 0.431 0.663 1.000 0.600 CA 0.934 16 residues pruned to eliminate duplicates Z: 11 11.940 1.935 0.346 0.702 1.000 0.800 CB 1.206 14 residues pruned to eliminate duplicates Z: 10 12.645 1.739 0.688 0.839 1.000 0.778 CB 1.072 10 residues pruned to eliminate duplicates Z: 14 18.954 1.737 0.727 0.864 1.000 0.615 CA 1.285 14 residues pruned to eliminate duplicates Z: 7 9.404 1.686 0.316 0.821 1.000 0.667 CB 1.310 7 residues pruned to eliminate duplicates Z: 14 7.030 1.632 0.444 0.274 0.846 0.462 CB 1.263 Z: 16 7.534 1.683 0.428 0.406 0.933 0.467 CA 0.957 16 residues pruned to eliminate duplicates Z: 9 3.675 1.460 0.118 0.726 1.000 0.500 CB 0.650 9 residues pruned to eliminate duplicates Z: 37 14.489 1.734 0.363 0.455 0.889 0.528 CB 1.204 37 residues pruned to eliminate duplicates Z: 14 14.914 1.649 0.752 0.899 0.923 0.692 CB 1.108 11 residues pruned to eliminate duplicates Z: 14 12.905 1.703 0.483 0.833 0.923 0.692 CB 1.152 14 residues pruned to eliminate duplicates Z: 23 18.899 1.662 0.547 0.794 0.955 0.636 CB 1.269 19 residues pruned to eliminate duplicates Z: 6 2.630 1.639 0.148 0.286 0.800 0.400 CB 0.995 Z: 21 14.413 1.766 0.415 0.561 0.950 0.600 CB 1.280 21 residues pruned to eliminate duplicates Z: 37 11.520 1.524 0.468 0.471 0.889 0.444 CB 0.994 Z: 9 3.639 1.546 1.065 0.194 0.625 0.375 N 0.928 Z: 6 2.828 1.832 0.341 0.585 0.800 0.600 CB 0.593 6 residues pruned to eliminate duplicates Z: 13 9.951 1.499 0.579 0.835 1.000 0.667 CB 0.910 8 residues pruned to eliminate duplicates Z: 14 10.740 1.643 0.744 0.800 0.846 0.538 CA 0.945 Z: 8 5.797 1.749 -0.109 0.867 0.857 0.857 CA 1.201 8 residues pruned to eliminate duplicates Z: 9 7.184 1.537 0.299 0.884 1.000 0.875 CB 0.918 Z: 10 10.912 1.873 0.373 0.517 1.000 0.444 CB 1.391 11 residues pruned to eliminate duplicates Z: 12 23.351 1.863 0.982 0.902 1.000 0.636 CA 1.360 12 residues pruned to eliminate duplicates Z: 12 23.458 2.083 0.607 0.783 1.000 0.636 CA 1.646 12 residues pruned to eliminate duplicates Z: 14 11.427 1.681 0.403 0.881 1.000 0.923 CB 0.974 14 residues pruned to eliminate duplicates Z: 14 14.418 1.874 0.276 0.805 1.000 0.769 CB 1.281 16 residues pruned to eliminate duplicates Z: 14 7.372 1.798 0.228 0.519 0.923 0.769 CB 0.984 14 residues pruned to eliminate duplicates Z: 9 7.002 1.537 0.484 0.755 1.000 0.875 CB 0.865 Z: 8 3.628 1.507 0.272 0.422 1.000 0.571 CB 0.776 8 residues pruned to eliminate duplicates Z: 10 11.063 1.817 0.564 0.738 0.778 0.556 N 1.348 10 residues pruned to eliminate duplicates Z: 6 5.128 1.608 0.209 0.513 1.000 0.800 CB 1.164 Z: 12 10.335 1.641 0.360 0.700 0.909 0.636 CA 1.280 12 residues pruned to eliminate duplicates Z: 8 7.717 1.465 0.781 0.738 1.000 0.429 CB 0.903 Z: 10 9.185 1.868 0.533 0.407 0.889 0.556 N 1.326 10 residues pruned to eliminate duplicates Z: 7 6.990 1.680 0.518 0.823 1.000 0.667 CB 0.846 16 residues pruned to eliminate duplicates Z: 6 5.645 1.715 0.450 0.792 1.000 0.600 CA 0.786 6 residues pruned to eliminate duplicates Z: 24 15.110 1.623 0.389 0.829 0.957 0.696 CB 1.099 24 residues pruned to eliminate duplicates Z: 6 6.338 1.586 0.677 0.852 1.000 1.000 N 0.788 Z: 7 2.134 1.576 -0.008 0.247 0.833 0.500 CB 0.895 6 residues pruned to eliminate duplicates Z: 12 6.558 1.388 0.521 0.729 0.909 0.545 CB 0.838 12 residues pruned to eliminate duplicates Z: 12 9.038 1.574 0.502 0.783 0.727 0.636 CB 1.235 12 residues pruned to eliminate duplicates Z: 8 5.510 1.442 0.499 0.573 0.857 0.571 CA 1.048 Z: 12 10.531 1.795 0.290 0.612 0.909 0.455 CB 1.356 12 residues pruned to eliminate duplicates Z: 12 11.622 1.843 0.519 0.703 0.909 0.818 CB 1.144 12 residues pruned to eliminate duplicates Z: 17 10.101 1.757 0.227 0.790 0.875 0.688 CB 1.037 26 residues pruned to eliminate duplicates Z: 8 4.466 1.416 0.263 0.768 0.857 0.714 CB 0.868 8 residues pruned to eliminate duplicates Z: 6 3.987 1.527 0.298 0.534 0.800 0.600 O 1.088 Z: 15 9.604 1.634 0.585 0.515 0.857 0.643 CB 1.138 Z: 7 10.151 1.689 0.614 0.847 1.000 0.833 N 1.129 8 residues pruned to eliminate duplicates Z: 11 7.863 1.554 0.414 0.802 0.800 0.800 CA 1.086 11 residues pruned to eliminate duplicates Z: 7 8.485 1.757 0.423 0.835 1.000 1.000 CB 1.038 7 residues pruned to eliminate duplicates Z: 6 3.653 1.580 0.004 0.507 0.800 0.400 N 1.278 Z: 7 10.156 1.869 0.181 0.909 1.000 1.000 CB 1.333 7 residues pruned to eliminate duplicates Z: 10 13.667 1.740 0.591 0.887 0.889 0.667 N 1.334 9 residues pruned to eliminate duplicates Z: 10 9.322 1.730 0.243 0.897 1.000 0.889 CB 1.035 10 residues pruned to eliminate duplicates Z: 14 7.806 1.734 0.292 0.352 0.846 0.538 CB 1.340 14 residues pruned to eliminate duplicates Z: 10 14.564 1.892 0.491 0.857 1.000 0.778 CB 1.268 10 residues pruned to eliminate duplicates Z: 14 9.223 1.825 0.305 0.504 0.923 0.538 CA 1.159 14 residues pruned to eliminate duplicates Z: 7 5.957 1.656 0.230 0.804 0.833 0.667 N 1.098 7 residues pruned to eliminate duplicates 6 1.458 1.699 0.112 0.823 0.800 0.600 CB 0.326 ? Z: 13 12.822 1.783 0.423 0.886 1.000 0.833 CA 1.053 13 residues pruned to eliminate duplicates Z: 10 4.365 1.678 0.132 0.208 0.889 0.333 CB 1.219 10 residues pruned to eliminate duplicates Z: 15 11.243 1.580 0.437 0.811 1.000 0.571 CA 1.009 15 residues pruned to eliminate duplicates Z: 14 15.954 1.813 0.631 0.770 0.923 0.692 CB 1.277 14 residues pruned to eliminate duplicates Z: 6 8.318 1.870 0.615 0.480 1.000 0.800 N 1.257 Z: 13 20.909 1.798 0.864 0.924 1.000 0.833 CB 1.264 13 residues pruned to eliminate duplicates Z: 7 8.973 1.746 0.399 0.818 1.000 1.000 CB 1.138 7 residues pruned to eliminate duplicates Z: 13 9.922 1.536 0.361 0.785 0.917 0.667 CB 1.164 13 residues pruned to eliminate duplicates 6 0.978 1.197 0.040 0.307 0.600 0.600 N 0.726 ? Z: 23 8.818 1.526 0.430 0.390 0.864 0.591 CB 1.120 23 residues pruned to eliminate duplicates Z: 6 14.988 1.789 0.800 0.847 1.000 1.000 N 1.545 Z: 8 5.801 1.702 0.771 0.373 0.857 0.429 CA 0.972 Z: 10 14.920 1.819 0.731 0.664 1.000 0.889 N 1.356 10 residues pruned to eliminate duplicates Z: 9 15.020 1.798 0.825 0.846 1.000 0.875 CB 1.202 6 residues pruned to eliminate duplicates Z: 7 15.214 1.823 0.885 0.859 1.000 1.000 CB 1.331 8 residues pruned to eliminate duplicates Z: 13 7.660 1.559 0.199 0.806 1.000 0.833 CB 0.906 13 residues pruned to eliminate duplicates Z: 10 12.568 1.771 0.334 0.884 1.000 0.889 CB 1.281 10 residues pruned to eliminate duplicates Z: 8 15.070 1.812 0.870 0.802 1.000 0.857 CB 1.291 8 residues pruned to eliminate duplicates Z: 13 10.254 1.761 0.323 0.862 1.000 0.917 CA 0.933 13 residues pruned to eliminate duplicates Z: 6 3.912 1.501 0.387 0.537 1.000 0.400 O 0.810 Z: 12 13.857 1.800 0.616 0.635 0.909 0.455 CA 1.392 Z: 8 13.311 1.787 0.647 0.864 1.000 0.857 CB 1.253 8 residues pruned to eliminate duplicates Z: 11 10.336 1.673 0.775 0.791 0.800 0.500 N 1.065 11 residues pruned to eliminate duplicates Z: 11 5.193 1.604 -0.154 0.676 0.900 0.500 CA 1.144 11 residues pruned to eliminate duplicates Z: 12 9.899 1.633 0.623 0.854 0.909 0.636 CB 0.915 12 residues pruned to eliminate duplicates Z: 10 6.947 1.440 0.379 0.811 0.889 0.778 CB 1.000 Z: 7 14.886 1.792 0.697 0.737 1.000 0.833 N 1.615 6 residues pruned to eliminate duplicates Z: 10 15.806 1.792 0.849 0.916 1.000 0.778 CB 1.123 11 residues pruned to eliminate duplicates Z: 9 9.012 1.701 0.491 0.391 1.000 0.625 CA 1.410 9 residues pruned to eliminate duplicates 6 1.791 1.497 -0.133 0.139 1.000 0.600 CB 0.965 ? Z: 11 2.134 1.308 0.528 0.164 0.600 0.500 CB 0.848 Z: 6 6.741 1.851 0.100 0.764 1.000 1.000 CA 1.172 6 residues pruned to eliminate duplicates Z: 14 15.489 1.735 0.524 0.883 1.000 0.923 CA 1.175 14 residues pruned to eliminate duplicates Z: 6 10.391 1.859 0.446 0.857 1.000 1.000 CA 1.275 6 residues pruned to eliminate duplicates Z: 9 5.969 1.579 0.229 0.667 0.875 0.500 CB 1.065 Z: 8 7.295 1.766 -0.001 0.712 1.000 0.571 CB 1.291 8 residues pruned to eliminate duplicates Z: 8 15.472 1.864 0.514 0.893 1.000 0.857 N 1.488 10 residues pruned to eliminate duplicates Z: 7 3.255 1.360 0.169 0.460 0.833 0.500 CA 1.044 Z: 7 6.664 1.649 0.208 0.852 1.000 0.500 CB 1.010 7 residues pruned to eliminate duplicates Z: 11 4.157 1.601 0.675 0.283 0.800 0.500 N 0.782 11 residues pruned to eliminate duplicates Z: 14 19.647 1.750 0.762 0.859 1.000 0.769 CA 1.301 14 residues pruned to eliminate duplicates Z: 25 23.472 1.837 0.597 0.683 0.917 0.792 N 1.506 25 residues pruned to eliminate duplicates Z: 14 12.708 1.832 0.486 0.646 0.846 0.769 CB 1.335 16 residues pruned to eliminate duplicates Z: 6 2.723 1.393 0.380 0.820 1.000 0.800 CB 0.480 Z: 12 3.698 1.764 0.094 0.459 0.636 0.636 CB 0.946 7 residues pruned to eliminate duplicates Z: 8 8.131 1.533 0.553 0.560 1.000 0.571 CB 1.217 Z: 10 6.040 1.481 0.155 0.649 1.000 0.333 CB 1.024 Z: 12 9.595 1.746 0.792 0.529 0.909 0.545 CB 0.989 Z: 10 10.317 1.860 0.466 0.895 1.000 0.778 CB 0.904 10 residues pruned to eliminate duplicates Z: 7 3.496 1.558 0.437 0.278 0.833 0.500 CB 0.983 Z: 7 5.500 1.536 0.322 0.686 1.000 0.500 CB 0.933 Z: 8 3.328 1.687 0.582 0.260 0.571 0.429 CB 1.085 Z: 8 2.847 1.416 0.208 0.447 0.714 0.286 CA 0.931 Z: 6 3.780 1.360 0.157 0.572 1.000 0.600 CB 1.003 Z: 13 16.192 1.699 1.040 0.851 0.833 0.417 CA 1.198 13 residues pruned to eliminate duplicates Z: 9 8.378 1.529 0.600 0.761 1.000 0.500 CB 0.960 6 residues pruned to eliminate duplicates Z: 10 5.464 1.573 0.638 0.651 0.889 0.667 CB 0.691 Z: 6 5.031 1.891 0.336 0.481 0.800 0.600 CB 1.135 7 residues pruned to eliminate duplicates Z: 6 3.648 1.418 0.633 0.364 0.800 0.600 CA 1.019 6 1.620 1.237 0.436 0.294 0.600 0.600 N 0.856 ? Z: 8 6.346 1.588 0.367 0.860 1.000 1.000 CB 0.813 8 residues pruned to eliminate duplicates Z: 9 6.021 1.613 0.875 0.669 0.875 0.875 CB 0.688 10 residues pruned to eliminate duplicates Z: 6 5.575 1.549 0.396 0.809 1.000 0.800 CB 0.882 Z: 12 19.972 1.883 0.716 0.901 0.909 0.909 N 1.463 12 residues pruned to eliminate duplicates Z: 10 8.901 1.593 0.523 0.749 0.889 0.667 CB 1.102 10 residues pruned to eliminate duplicates Z: 6 3.570 1.570 0.522 0.396 0.800 0.600 CB 0.932 Z: 8 5.176 1.736 0.113 0.704 0.857 0.714 CB 0.981 Z: 16 3.253 1.498 0.243 0.300 0.733 0.267 CB 0.769 7 residues pruned to eliminate duplicates Z: 9 12.027 1.648 0.473 0.833 1.000 0.500 CB 1.314 9 residues pruned to eliminate duplicates Z: 13 20.049 1.790 0.898 0.876 1.000 0.750 CA 1.237 14 residues pruned to eliminate duplicates Z: 13 7.667 1.485 0.207 0.798 1.000 0.750 CB 0.952 13 residues pruned to eliminate duplicates Z: 7 2.987 1.517 0.215 0.300 0.833 0.500 CB 0.993 7 residues pruned to eliminate duplicates 6 1.453 1.166 0.553 0.295 0.600 0.600 N 0.753 ? Z: 6 2.557 1.181 0.859 0.403 1.000 1.000 N 0.577 7 1.685 1.184 0.596 0.310 0.833 0.333 CB 0.539 ? Z: 8 10.603 1.685 0.475 0.737 1.000 0.857 CA 1.304 6 residues pruned to eliminate duplicates Z: 11 12.895 1.868 0.388 0.869 1.000 0.800 CA 1.149 11 residues pruned to eliminate duplicates Z: 6 3.525 1.257 0.696 0.757 0.800 0.400 CB 0.735 Z: 9 6.992 1.639 0.265 0.800 0.750 0.375 CB 1.222 9 residues pruned to eliminate duplicates Z: 8 9.612 1.659 0.205 0.869 1.000 0.857 CB 1.328 9 residues pruned to eliminate duplicates 9 1.952 1.410 0.011 0.185 0.625 0.375 CB 1.131 ? Z: 6 7.039 1.616 0.523 0.881 1.000 1.000 CA 0.926 Z: 13 10.011 1.648 0.478 0.837 1.000 0.833 CB 0.887 13 residues pruned to eliminate duplicates Z: 9 5.411 1.329 0.862 0.764 0.750 0.500 CB 0.815 Z: 9 8.693 1.765 0.481 0.618 0.875 0.750 CA 1.202 9 residues pruned to eliminate duplicates Z: 6 2.104 1.471 0.319 0.243 1.000 0.800 CB 0.653 Z: 7 10.720 1.793 0.341 0.723 1.000 0.833 CA 1.489 7 residues pruned to eliminate duplicates Z: 12 7.810 1.696 0.157 0.867 1.000 0.636 CA 0.877 12 residues pruned to eliminate duplicates Z: 7 3.705 1.366 0.458 0.430 0.833 0.667 CB 0.980 Z: 9 7.782 1.551 0.735 0.799 1.000 0.750 CB 0.787 9 residues pruned to eliminate duplicates Z: 6 3.606 1.344 0.419 0.631 0.800 0.600 C 0.934 3 residues pruned to eliminate duplicates Z: 11 4.735 1.579 0.698 0.541 0.800 0.700 CB 0.671 Z: 13 16.711 1.753 0.617 0.890 0.917 0.667 N 1.336 13 residues pruned to eliminate duplicates Z: 7 2.246 1.475 0.352 0.407 0.667 0.500 CB 0.761 Z: 13 15.159 1.755 0.755 0.857 1.000 0.750 CA 1.047 13 residues pruned to eliminate duplicates Z: 9 4.439 1.545 0.450 0.274 0.875 0.625 CA 1.034 17 residues pruned to eliminate duplicates Z: 10 8.613 1.640 0.500 0.641 1.000 0.667 CB 1.023 6 residues pruned to eliminate duplicates Z: 7 8.350 1.740 0.302 0.819 1.000 0.833 CB 1.141 7 residues pruned to eliminate duplicates Z: 19 5.338 1.629 0.106 0.433 0.833 0.444 CB 0.898 8 residues pruned to eliminate duplicates Z: 8 6.421 1.559 0.550 0.612 0.857 0.571 N 1.054 Z: 10 3.887 1.490 0.784 0.264 0.667 0.556 CB 0.958 10 residues pruned to eliminate duplicates Z: 7 3.100 1.319 0.180 0.513 0.833 0.667 CA 0.963 Z: 10 8.761 1.675 0.792 0.559 0.778 0.778 CA 1.181 7 1.883 1.321 0.481 0.171 0.833 0.333 CB 0.703 ? Z: 6 3.916 1.543 0.567 0.624 1.000 0.800 CB 0.644 Z: 7 9.115 1.475 0.557 0.875 1.000 0.833 CB 1.178 7 residues pruned to eliminate duplicates Z: 16 10.010 1.693 0.348 0.449 0.933 0.867 CB 1.280 15 residues pruned to eliminate duplicates Z: 9 7.508 1.792 0.178 0.477 0.875 0.375 N 1.471 9 residues pruned to eliminate duplicates Z: 7 11.577 1.864 0.267 0.752 1.000 0.833 CA 1.599 9 residues pruned to eliminate duplicates Z: 8 8.446 1.589 0.606 0.666 1.000 0.857 N 1.073 8 residues pruned to eliminate duplicates Z: 7 2.374 1.429 0.341 0.474 1.000 0.333 CB 0.519 Z: 12 4.084 1.551 0.452 0.281 0.636 0.455 CB 1.101 12 residues pruned to eliminate duplicates Z: 9 4.200 1.510 0.568 0.354 0.625 0.375 O 1.175 7 residues pruned to eliminate duplicates Z: 8 6.341 1.477 0.523 0.850 1.000 0.857 CA 0.789 8 residues pruned to eliminate duplicates Z: 12 13.247 1.574 0.673 0.815 1.000 0.545 CB 1.153 12 residues pruned to eliminate duplicates Z: 9 5.829 1.443 0.666 0.551 0.875 0.750 CA 0.932 8 1.905 1.394 0.299 0.154 0.714 0.429 CB 0.851 ? Z: 34 14.510 1.655 0.466 0.530 0.909 0.606 CB 1.112 46 residues pruned to eliminate duplicates Z: 9 11.164 1.745 0.404 0.904 1.000 1.000 CB 1.147 9 residues pruned to eliminate duplicates Z: 7 6.813 1.677 0.511 0.684 0.833 0.500 N 1.113 8 residues pruned to eliminate duplicates Z: 11 4.901 1.408 0.618 0.483 0.800 0.500 CB 0.865 11 residues pruned to eliminate duplicates Z: 6 3.142 1.608 0.065 0.432 0.800 0.600 CB 1.100 Z: 8 4.579 1.434 0.644 0.437 0.857 0.571 O 0.914 Z: 13 6.328 1.502 0.228 0.469 1.000 0.417 CB 1.021 12 residues pruned to eliminate duplicates Z: 8 6.056 1.253 0.504 0.824 0.857 0.714 N 1.070 Z: 12 8.923 1.680 0.423 0.801 0.909 0.545 CB 0.951 12 residues pruned to eliminate duplicates Z: 9 9.819 1.593 0.691 0.911 1.000 1.000 N 0.913 13 residues pruned to eliminate duplicates 6 1.289 1.070 0.159 0.429 0.800 0.600 C 0.625 ? Z: 9 4.082 1.458 0.087 0.794 0.875 0.625 CB 0.804 Z: 11 4.657 1.548 0.550 0.250 0.700 0.400 CB 1.169 11 residues pruned to eliminate duplicates Z: 11 4.969 1.627 0.469 0.406 0.700 0.500 CB 1.036 11 residues pruned to eliminate duplicates Z: 8 4.649 1.429 0.545 0.489 0.857 0.571 CA 0.938 Z: 6 7.180 1.580 0.675 0.718 1.000 0.800 N 0.996 Z: 15 7.909 1.661 0.399 0.393 0.857 0.429 CB 1.188 15 residues pruned to eliminate duplicates Z: 12 5.322 1.694 0.068 0.497 0.909 0.545 CB 0.978 11 residues pruned to eliminate duplicates Z: 10 15.091 1.801 0.932 0.786 0.889 0.556 CB 1.264 10 residues pruned to eliminate duplicates Z: 22 8.008 1.650 0.260 0.478 0.762 0.381 CB 1.128 22 residues pruned to eliminate duplicates 7 1.208 1.104 0.370 0.316 0.833 0.667 CB 0.480 ? Z: 9 9.339 1.863 0.780 0.413 0.875 0.375 N 1.247 15 residues pruned to eliminate duplicates Z: 8 2.105 1.395 0.795 0.214 0.571 0.429 CA 0.778 5 residues pruned to eliminate duplicates Z: 18 10.146 1.790 0.581 0.505 0.882 0.588 CA 0.981 18 residues pruned to eliminate duplicates Z: 15 12.108 1.937 0.539 0.403 0.929 0.643 CA 1.295 14 residues pruned to eliminate duplicates Z: 12 12.334 1.606 0.835 0.869 0.818 0.545 CB 1.126 12 residues pruned to eliminate duplicates Z: 21 11.322 1.632 0.499 0.491 0.900 0.350 CB 1.160 12 residues pruned to eliminate duplicates 6 1.298 1.418 0.228 0.654 0.800 0.400 CB 0.361 ? Z: 7 2.956 1.395 0.621 0.270 0.833 0.500 CB 0.831 Z: 11 15.160 1.752 0.650 0.804 1.000 0.900 CB 1.271 10 residues pruned to eliminate duplicates Z: 6 4.287 1.604 0.568 0.430 0.800 0.400 N 1.025 Z: 10 5.025 1.402 0.449 0.358 0.889 0.444 N 1.080 Z: 7 4.996 1.531 0.461 0.663 0.833 0.500 CA 0.941 Z: 8 3.182 1.493 0.384 0.446 0.857 0.571 N 0.717 Z: 9 4.693 1.364 0.601 0.372 0.750 0.500 C 1.162 Z: 15 17.110 1.875 0.806 0.812 0.786 0.571 CB 1.310 24 residues pruned to eliminate duplicates Z: 11 15.539 1.831 0.652 0.868 0.900 0.700 N 1.320 11 residues pruned to eliminate duplicates Z: 9 6.962 1.521 0.410 0.836 0.875 0.625 CB 0.982 9 residues pruned to eliminate duplicates Z: 7 3.142 1.534 0.186 0.424 0.833 0.500 N 0.916 Z: 11 11.218 1.759 0.466 0.884 1.000 1.000 CB 0.994 11 residues pruned to eliminate duplicates Z: 7 5.172 1.670 0.018 0.801 1.000 0.833 CB 0.955 Z: 6 2.497 1.249 0.307 0.705 1.000 0.600 CB 0.568 Z: 11 4.586 1.372 0.727 0.190 0.900 0.500 CB 0.985 Z: 6 3.725 1.344 0.209 0.859 1.000 1.000 CB 0.754 Z: 6 6.058 1.629 0.526 0.701 1.000 0.800 CA 0.907 6 residues pruned to eliminate duplicates Z: 6 7.883 1.425 0.826 0.720 1.000 0.800 O 1.111 Z: 8 5.616 1.501 0.419 0.624 0.857 0.571 CA 1.034 14 residues pruned to eliminate duplicates Z: 7 2.659 1.573 0.212 0.274 0.667 0.500 CB 1.103 6 1.783 1.339 0.109 0.807 0.800 0.600 CB 0.514 ? Z: 7 6.587 1.402 0.305 0.883 1.000 1.000 N 1.063 8 residues pruned to eliminate duplicates Z: 8 3.923 1.775 0.093 0.544 1.000 0.571 CB 0.732 Z: 11 8.914 1.573 0.251 0.838 1.000 0.800 CB 1.070 11 residues pruned to eliminate duplicates Z: 14 9.811 1.730 0.246 0.779 1.000 0.692 CA 0.987 14 residues pruned to eliminate duplicates Z: 9 11.145 1.774 0.521 0.620 0.875 0.625 CB 1.490 9 residues pruned to eliminate duplicates Z: 9 5.033 1.641 0.158 0.782 0.750 0.500 CB 0.974 9 residues pruned to eliminate duplicates Z: 8 2.575 1.376 0.137 0.459 0.714 0.571 CB 0.909 8 residues pruned to eliminate duplicates Z: 18 13.349 1.659 0.511 0.602 0.882 0.647 N 1.329 11 residues pruned to eliminate duplicates Z: 10 6.176 1.633 0.569 0.782 0.889 0.667 CB 0.705 Z: 8 2.435 1.356 0.210 0.755 0.857 0.857 CB 0.521 Z: 12 10.805 1.636 0.395 0.549 1.000 0.727 CA 1.361 14 residues pruned to eliminate duplicates Z: 11 9.027 1.622 0.500 0.868 0.700 0.500 N 1.226 11 residues pruned to eliminate duplicates Z: 6 3.398 1.348 0.910 0.282 0.800 0.600 CB 0.943 Z: 7 3.720 1.657 0.869 0.249 0.667 0.333 CA 0.983 7 residues pruned to eliminate duplicates 7 1.765 1.191 0.454 0.311 0.833 0.500 N 0.615 ? Z: 10 5.635 1.395 0.436 0.624 0.889 0.556 CB 0.939 10 residues pruned to eliminate duplicates Z: 7 6.967 1.670 0.474 0.728 0.833 0.667 CB 1.129 Z: 6 3.471 1.429 0.810 0.509 0.800 0.400 CB 0.743 Z: 11 6.854 1.737 0.377 0.398 0.900 0.600 CA 1.121 8 residues pruned to eliminate duplicates Z: 11 13.729 1.712 0.478 0.861 0.900 0.500 N 1.400 11 residues pruned to eliminate duplicates Z: 9 3.495 1.459 0.483 0.242 0.625 0.375 O 1.232 6 1.251 1.583 0.139 0.622 0.800 0.600 CB 0.346 ? Z: 7 6.027 1.669 0.068 0.832 1.000 1.000 CB 1.036 Z: 9 5.769 1.475 0.361 0.527 0.875 0.500 N 1.130 Z: 9 3.899 1.294 0.668 0.291 0.875 0.375 CB 0.922 Z: 13 11.932 1.751 0.602 0.812 0.917 0.750 CA 1.021 13 residues pruned to eliminate duplicates Z: 9 11.708 1.635 0.597 0.898 1.000 0.750 N 1.134 9 residues pruned to eliminate duplicates Z: 13 16.652 1.685 0.771 0.815 1.000 0.833 CA 1.225 11 residues pruned to eliminate duplicates Z: 8 6.277 1.722 0.641 0.861 1.000 0.714 CB 0.617 7 residues pruned to eliminate duplicates Z: 7 4.061 1.522 0.401 0.370 0.833 0.500 CB 1.072 Z: 6 2.041 1.100 0.553 0.632 0.800 0.400 N 0.590 Z: 6 2.389 1.327 0.468 0.710 1.000 0.800 CB 0.453 Z: 6 4.471 1.730 0.567 0.493 1.000 0.800 N 0.743 4 residues pruned to eliminate duplicates Z: 8 4.318 1.219 0.537 0.815 0.857 0.571 CB 0.773 7 0.291 1.203 0.885 0.852 1.000 0.667 CB 0.039 ? Z: 11 9.939 1.804 0.620 0.453 0.800 0.600 N 1.411 11 residues pruned to eliminate duplicates Z: 8 8.962 1.614 0.568 0.712 1.000 0.571 CB 1.104 8 residues pruned to eliminate duplicates Z: 7 2.549 1.524 0.035 0.288 0.667 0.500 CB 1.256 Z: 7 7.377 1.469 0.558 0.770 1.000 0.833 N 1.036 Z: 7 5.589 1.672 0.273 0.804 0.833 0.667 CB 0.986 7 residues pruned to eliminate duplicates Z: 25 9.854 1.621 0.669 0.411 0.750 0.583 CB 1.088 25 residues pruned to eliminate duplicates Z: 6 3.032 1.480 0.482 0.400 0.800 0.600 CB 0.858 Z: 7 8.011 1.465 0.515 0.656 1.000 0.667 CB 1.275 Z: 8 7.269 1.571 0.509 0.612 0.857 0.714 CB 1.217 14 residues pruned to eliminate duplicates Z: 10 4.102 1.307 0.573 0.246 0.778 0.667 CA 1.146 Z: 6 2.374 1.404 0.214 0.573 0.800 0.800 CB 0.725 Z: 6 2.935 1.305 0.116 0.738 0.800 0.800 CB 0.910 Z: 14 16.620 1.936 0.502 0.708 0.923 0.692 CB 1.422 14 residues pruned to eliminate duplicates Z: 14 11.884 1.694 0.616 0.674 0.923 0.692 CB 1.111 12 residues pruned to eliminate duplicates Z: 18 11.741 1.633 0.364 0.590 1.000 0.765 CB 1.172 18 residues pruned to eliminate duplicates Z: 8 6.897 1.514 0.856 0.575 0.857 0.571 CA 1.006 8 residues pruned to eliminate duplicates Z: 10 9.583 1.563 1.182 0.856 1.000 0.556 CB 0.691 10 residues pruned to eliminate duplicates Z: 13 6.175 1.424 0.371 0.420 0.833 0.750 CA 1.190 13 residues pruned to eliminate duplicates Z: 9 8.030 1.599 0.673 0.629 0.875 0.750 N 1.074 9 residues pruned to eliminate duplicates Z: 10 9.726 1.509 0.625 0.745 1.000 0.889 CB 1.062 6 1.720 1.241 0.577 0.403 0.800 0.200 CB 0.544 ? Z: 9 9.691 1.647 0.261 0.795 1.000 0.875 CB 1.274 11 residues pruned to eliminate duplicates Z: 10 14.952 2.009 0.501 0.664 1.000 0.889 CA 1.419 Using tripeptides from previous cycle as seeds Z: 9 7.742 1.404 0.346 0.745 1.000 0.500 CB 1.163 9 residues pruned to eliminate duplicates Z: 10 4.172 1.470 0.400 0.649 0.778 0.333 CB 0.756 10 residues pruned to eliminate duplicates Z: 12 6.084 1.420 0.318 0.549 1.000 0.364 CB 0.934 18 residues pruned to eliminate duplicates Z: 11 4.929 1.477 0.424 0.569 0.800 0.500 CB 0.867 11 residues pruned to eliminate duplicates Z: 12 6.400 1.462 0.532 0.630 0.818 0.455 CB 0.932 10 residues pruned to eliminate duplicates Z: 10 8.437 1.555 0.731 0.759 0.778 0.667 CB 1.067 10 residues pruned to eliminate duplicates Z: 6 2.281 1.559 0.506 0.541 0.600 0.600 CB 0.696 6 residues pruned to eliminate duplicates Z: 6 3.599 1.499 0.867 0.585 1.000 0.200 CB 0.530 Z: 8 5.690 1.458 0.923 0.500 1.000 0.714 CB 0.767 Z: 6 8.336 1.632 1.159 0.483 1.000 0.600 N 1.077 6 residues pruned to eliminate duplicates Z: 25 16.456 1.793 0.447 0.629 0.875 0.625 CB 1.310 34 residues pruned to eliminate duplicates Z: 6 3.731 1.632 0.239 0.473 1.000 0.800 CB 0.847 6 residues pruned to eliminate duplicates Z: 12 17.694 2.013 0.500 0.804 0.909 0.818 CB 1.491 11 residues pruned to eliminate duplicates Z: 8 5.516 1.221 0.452 0.770 1.000 0.714 O 0.926 8 residues pruned to eliminate duplicates Z: 12 4.872 1.262 0.501 0.308 1.000 0.455 N 0.960 12 residues pruned to eliminate duplicates Z: 7 3.065 1.437 0.016 0.267 1.000 0.667 O 1.116 7 residues pruned to eliminate duplicates Z: 9 4.662 1.313 0.383 0.491 0.875 0.500 CB 1.047 9 residues pruned to eliminate duplicates Z: 7 4.810 1.424 0.211 0.803 0.833 0.500 CA 1.049 7 residues pruned to eliminate duplicates Z: 10 5.001 1.369 0.318 0.682 0.778 0.444 CB 1.005 6 residues pruned to eliminate duplicates Z: 9 3.112 1.294 0.098 0.709 0.750 0.375 CB 0.854 9 residues pruned to eliminate duplicates Z: 6 2.013 1.371 0.734 0.485 0.600 0.400 CB 0.641 5 residues pruned to eliminate duplicates Z: 6 3.232 1.411 0.482 0.376 1.000 0.400 CB 0.789 6 residues pruned to eliminate duplicates Z: 13 8.316 1.737 0.710 0.499 0.750 0.583 CA 1.079 10 residues pruned to eliminate duplicates 6 1.324 1.408 0.735 0.285 0.800 0.600 CA 0.386 ? Z: 13 8.721 1.564 0.257 0.703 1.000 0.667 CA 1.064 13 residues pruned to eliminate duplicates Z: 16 9.054 1.717 0.202 0.636 0.933 0.800 CB 1.068 16 residues pruned to eliminate duplicates Z: 7 4.859 1.575 -0.305 0.814 1.000 0.833 CA 1.379 7 residues pruned to eliminate duplicates Z: 17 10.096 1.676 0.178 0.594 0.938 0.750 CB 1.246 17 residues pruned to eliminate duplicates Z: 16 10.189 1.731 0.230 0.651 1.000 0.733 CB 1.073 16 residues pruned to eliminate duplicates Z: 18 10.181 1.641 0.366 0.596 0.941 0.765 CB 1.068 18 residues pruned to eliminate duplicates Z: 26 16.332 1.693 0.399 0.719 1.000 0.760 CB 1.132 26 residues pruned to eliminate duplicates Z: 14 12.041 1.657 0.509 0.812 0.923 0.769 N 1.103 14 residues pruned to eliminate duplicates Z: 15 11.239 1.646 0.693 0.794 0.857 0.429 CB 0.972 15 residues pruned to eliminate duplicates Z: 11 11.727 1.637 0.574 0.896 1.000 0.500 N 1.031 11 residues pruned to eliminate duplicates Z: 7 4.488 1.643 0.156 0.740 0.833 0.833 N 0.934 7 residues pruned to eliminate duplicates Z: 7 6.875 1.814 0.419 0.621 0.833 0.667 CB 1.168 7 residues pruned to eliminate duplicates Z: 7 7.364 1.750 0.291 0.764 1.000 0.833 CB 1.052 7 residues pruned to eliminate duplicates Z: 7 5.984 1.802 0.414 0.531 0.833 0.500 CB 1.116 7 residues pruned to eliminate duplicates Z: 8 7.903 1.686 0.889 0.604 0.857 0.571 CB 0.991 8 residues pruned to eliminate duplicates Z: 9 7.597 1.583 0.628 0.641 1.000 0.625 N 0.914 9 residues pruned to eliminate duplicates Z: 11 4.728 1.704 0.296 0.380 0.700 0.500 CB 1.099 11 residues pruned to eliminate duplicates Z: 17 6.588 1.595 0.284 0.366 0.875 0.562 CB 1.060 18 residues pruned to eliminate duplicates Z: 7 6.608 1.673 0.406 0.578 1.000 0.500 CB 1.065 Z: 6 7.494 1.803 0.093 0.729 1.000 0.600 CA 1.384 6 residues pruned to eliminate duplicates Z: 18 11.778 1.768 0.394 0.498 1.000 0.588 CB 1.161 16 residues pruned to eliminate duplicates Z: 7 5.858 1.618 0.430 0.729 0.833 0.500 CB 1.009 7 residues pruned to eliminate duplicates Z: 25 15.643 1.843 0.485 0.435 1.000 0.542 CA 1.249 25 residues pruned to eliminate duplicates Z: 8 7.389 1.647 0.405 0.561 1.000 0.714 CB 1.138 11 residues pruned to eliminate duplicates Z: 6 4.265 1.824 0.209 0.427 1.000 0.800 CB 0.933 6 residues pruned to eliminate duplicates Z: 10 4.181 1.741 0.006 0.445 1.000 0.667 CB 0.842 10 residues pruned to eliminate duplicates Z: 27 13.007 1.760 0.414 0.445 0.923 0.615 CB 1.174 27 residues pruned to eliminate duplicates Z: 26 11.612 1.724 0.369 0.415 0.880 0.560 CB 1.222 26 residues pruned to eliminate duplicates Z: 17 15.589 1.811 0.623 0.574 0.938 0.688 CA 1.317 15 residues pruned to eliminate duplicates Z: 7 2.371 1.145 0.389 0.434 0.833 0.833 N 0.782 7 residues pruned to eliminate duplicates Z: 14 9.623 1.729 0.511 0.341 0.923 0.462 CA 1.316 14 residues pruned to eliminate duplicates Z: 24 11.006 1.843 0.232 0.365 0.913 0.565 CB 1.280 24 residues pruned to eliminate duplicates Z: 10 7.409 1.911 0.533 0.431 0.889 0.667 CA 1.020 10 residues pruned to eliminate duplicates Z: 13 9.393 1.791 0.366 0.391 0.917 0.583 CA 1.357 13 residues pruned to eliminate duplicates Z: 15 12.145 1.927 0.491 0.428 0.857 0.500 N 1.420 15 residues pruned to eliminate duplicates Z: 17 14.307 1.881 0.515 0.464 0.938 0.500 CB 1.389 17 residues pruned to eliminate duplicates Z: 25 12.404 1.773 0.468 0.386 0.917 0.500 CB 1.198 25 residues pruned to eliminate duplicates Z: 18 13.915 1.816 0.686 0.428 0.882 0.588 N 1.346 18 residues pruned to eliminate duplicates Z: 15 12.547 1.857 0.519 0.458 0.929 0.571 N 1.337 15 residues pruned to eliminate duplicates Z: 6 2.544 1.644 0.181 0.100 0.800 0.400 N 1.221 Z: 9 3.288 1.428 0.337 0.594 0.750 0.625 CB 0.742 Z: 6 4.782 1.590 0.180 0.782 1.000 0.400 N 0.889 6 residues pruned to eliminate duplicates Z: 8 4.239 1.521 0.578 0.578 0.857 0.857 CB 0.722 11 residues pruned to eliminate duplicates Z: 9 7.600 1.460 0.588 0.871 1.000 0.875 CB 0.846 9 residues pruned to eliminate duplicates Z: 11 5.842 1.484 0.517 0.452 0.900 0.500 CB 0.958 7 residues pruned to eliminate duplicates Z: 7 7.001 1.498 0.897 0.858 1.000 1.000 CA 0.741 10 residues pruned to eliminate duplicates Z: 7 10.238 1.603 1.100 0.876 1.000 1.000 CB 0.903 7 residues pruned to eliminate duplicates Z: 6 3.369 1.413 0.747 0.462 0.800 0.600 CA 0.793 6 residues pruned to eliminate duplicates Z: 8 6.052 1.436 1.145 0.509 1.000 0.429 N 0.735 8 residues pruned to eliminate duplicates Z: 7 5.046 1.765 0.366 0.303 0.833 0.667 CB 1.276 8 residues pruned to eliminate duplicates Z: 6 2.328 1.457 0.055 0.395 1.000 0.800 CB 0.756 6 residues pruned to eliminate duplicates Z: 8 4.683 1.757 0.112 0.322 0.857 0.571 CB 1.285 8 residues pruned to eliminate duplicates Z: 11 5.576 1.628 0.503 0.220 0.900 0.300 N 1.112 11 residues pruned to eliminate duplicates Z: 15 11.745 1.829 0.307 0.666 0.929 0.571 CB 1.212 15 residues pruned to eliminate duplicates Z: 10 10.679 1.937 0.359 0.752 0.889 0.778 CB 1.214 10 residues pruned to eliminate duplicates Z: 11 11.249 1.909 0.457 0.728 1.000 0.800 CB 1.042 11 residues pruned to eliminate duplicates Z: 7 6.491 1.989 0.143 0.728 0.833 0.833 CB 1.139 7 residues pruned to eliminate duplicates Z: 15 8.970 1.718 0.599 0.547 0.857 0.571 CB 0.973 15 residues pruned to eliminate duplicates Z: 12 10.212 1.898 0.366 0.661 0.909 0.636 CB 1.125 12 residues pruned to eliminate duplicates Z: 21 13.511 1.744 0.321 0.707 0.900 0.650 CB 1.207 21 residues pruned to eliminate duplicates Z: 15 16.731 1.855 0.393 0.773 1.000 0.714 CB 1.359 15 residues pruned to eliminate duplicates Z: 14 14.697 1.898 0.393 0.848 0.923 0.769 CB 1.240 14 residues pruned to eliminate duplicates Z: 16 13.589 1.856 0.412 0.734 0.933 0.667 CB 1.162 16 residues pruned to eliminate duplicates Z: 17 11.013 1.781 0.238 0.676 0.938 0.812 CB 1.132 17 residues pruned to eliminate duplicates Z: 23 12.932 1.777 0.540 0.562 0.909 0.591 CB 1.044 23 residues pruned to eliminate duplicates Z: 20 11.430 1.657 0.610 0.504 0.737 0.421 CB 1.328 20 residues pruned to eliminate duplicates Z: 29 14.853 1.715 0.631 0.483 0.929 0.464 CB 1.099 28 residues pruned to eliminate duplicates Z: 23 17.282 1.706 0.598 0.798 0.955 0.682 CB 1.091 32 residues pruned to eliminate duplicates Z: 23 16.220 1.670 0.556 0.709 0.909 0.545 CB 1.211 23 residues pruned to eliminate duplicates Z: 9 6.688 1.650 0.697 0.253 0.875 0.625 N 1.282 5 residues pruned to eliminate duplicates Z: 6 5.135 1.679 0.265 0.473 0.800 0.800 CA 1.389 6 residues pruned to eliminate duplicates Z: 21 9.128 1.660 0.589 0.380 0.850 0.350 CB 1.035 28 residues pruned to eliminate duplicates Z: 9 3.189 1.560 0.624 0.211 0.625 0.500 N 1.001 9 residues pruned to eliminate duplicates Z: 6 5.326 1.693 0.524 0.761 1.000 0.800 CB 0.732 5 residues pruned to eliminate duplicates Z: 7 7.533 1.631 0.600 0.833 1.000 1.000 CB 0.885 7 residues pruned to eliminate duplicates Z: 8 3.194 1.446 0.372 0.658 0.857 0.429 CB 0.613 8 residues pruned to eliminate duplicates Z: 8 5.234 1.428 0.755 0.484 0.714 0.143 N 1.123 8 residues pruned to eliminate duplicates Z: 9 5.654 1.461 0.524 0.494 0.750 0.625 N 1.205 6 residues pruned to eliminate duplicates Z: 13 14.037 1.638 0.405 0.830 1.000 0.750 N 1.324 13 residues pruned to eliminate duplicates Z: 13 10.542 1.629 0.383 0.737 1.000 0.583 N 1.092 13 residues pruned to eliminate duplicates Z: 11 15.246 1.716 0.615 0.890 0.900 0.700 N 1.391 11 residues pruned to eliminate duplicates Z: 19 12.801 1.586 0.695 0.603 0.833 0.611 CB 1.221 11 residues pruned to eliminate duplicates Z: 10 14.114 1.836 0.494 0.880 0.889 0.889 N 1.398 10 residues pruned to eliminate duplicates Z: 13 12.199 1.662 0.483 0.719 1.000 0.750 N 1.172 13 residues pruned to eliminate duplicates Z: 12 13.884 1.620 0.561 0.828 1.000 0.909 N 1.247 12 residues pruned to eliminate duplicates Z: 18 15.254 1.643 0.698 0.618 0.941 0.647 CB 1.261 18 residues pruned to eliminate duplicates Z: 13 14.230 1.659 0.629 0.717 1.000 0.583 N 1.249 13 residues pruned to eliminate duplicates Z: 11 10.803 1.653 0.729 0.788 0.800 0.600 N 1.160 11 residues pruned to eliminate duplicates Z: 13 15.476 1.679 0.422 0.796 1.000 0.917 CA 1.444 13 residues pruned to eliminate duplicates Z: 12 15.590 1.683 0.556 0.785 1.000 0.909 N 1.397 12 residues pruned to eliminate duplicates Z: 6 2.671 1.646 0.671 0.197 0.600 0.200 CA 1.040 Z: 6 5.673 1.713 0.727 0.334 0.800 0.000 CB 1.285 6 residues pruned to eliminate duplicates Z: 9 10.991 1.637 0.522 0.824 1.000 0.875 CB 1.178 9 residues pruned to eliminate duplicates Z: 11 13.190 1.729 0.327 0.898 1.000 1.000 CA 1.300 11 residues pruned to eliminate duplicates Z: 11 9.971 1.723 0.380 0.582 0.900 0.500 CB 1.362 11 residues pruned to eliminate duplicates Z: 9 10.718 1.764 0.675 0.638 0.875 0.250 CB 1.288 9 residues pruned to eliminate duplicates Z: 10 16.404 1.821 0.775 0.787 1.000 0.778 CA 1.313 10 residues pruned to eliminate duplicates Z: 10 14.203 1.859 0.445 0.831 1.000 1.000 CA 1.324 10 residues pruned to eliminate duplicates Z: 12 12.902 1.733 0.745 0.717 0.818 0.636 CB 1.292 12 residues pruned to eliminate duplicates Z: 12 11.070 1.751 0.829 0.558 0.818 0.455 CB 1.204 12 residues pruned to eliminate duplicates Z: 14 13.660 1.627 0.680 0.741 1.000 0.615 CB 1.117 14 residues pruned to eliminate duplicates Z: 12 10.593 1.715 0.704 0.793 0.818 0.727 CB 1.033 12 residues pruned to eliminate duplicates Z: 11 10.537 1.677 0.267 0.850 1.000 0.700 CB 1.162 11 residues pruned to eliminate duplicates Z: 6 2.855 1.493 -0.087 0.561 1.000 0.200 CB 0.883 6 residues pruned to eliminate duplicates Z: 12 7.521 1.649 0.238 0.656 0.909 0.636 CB 1.057 12 residues pruned to eliminate duplicates Z: 13 8.696 1.618 0.487 0.706 0.917 0.500 CB 0.944 13 residues pruned to eliminate duplicates Z: 11 10.137 1.691 0.682 0.659 0.900 0.300 CB 1.081 11 residues pruned to eliminate duplicates Z: 8 4.706 1.636 0.691 0.614 0.857 0.571 CB 0.674 8 residues pruned to eliminate duplicates Z: 11 5.926 1.714 0.290 0.497 0.700 0.300 CB 1.214 11 residues pruned to eliminate duplicates Z: 8 4.267 1.666 0.156 0.462 0.857 0.429 CB 1.016 8 residues pruned to eliminate duplicates Z: 8 6.084 1.728 0.915 0.601 0.714 0.714 CB 0.884 8 residues pruned to eliminate duplicates Z: 16 7.483 1.524 0.467 0.496 0.933 0.467 CB 0.930 16 residues pruned to eliminate duplicates Z: 8 5.921 1.733 0.180 0.723 0.714 0.571 N 1.253 8 residues pruned to eliminate duplicates 6 1.636 1.223 0.021 0.483 0.800 0.600 N 0.745 ? Z: 8 2.698 1.417 0.589 0.242 0.571 0.429 CB 1.068 Z: 7 4.768 1.461 1.078 0.436 1.000 0.667 CA 0.685 9 residues pruned to eliminate duplicates 6 1.923 1.379 0.926 0.141 0.800 0.200 N 0.632 ? Z: 7 2.275 1.316 0.693 0.301 0.667 0.167 CB 0.781 Z: 9 6.809 1.679 0.114 0.700 1.000 0.750 CB 1.072 9 residues pruned to eliminate duplicates Z: 26 12.352 1.725 0.551 0.439 0.880 0.640 CA 1.117 26 residues pruned to eliminate duplicates Z: 21 15.610 1.796 0.648 0.493 0.900 0.550 CB 1.320 21 residues pruned to eliminate duplicates Z: 10 6.372 1.603 0.744 0.491 0.889 0.667 CB 0.863 10 residues pruned to eliminate duplicates Z: 10 4.772 1.606 0.219 0.450 0.778 0.444 CB 1.100 10 residues pruned to eliminate duplicates Z: 14 13.076 1.719 0.717 0.693 1.000 0.538 CB 1.030 15 residues pruned to eliminate duplicates Z: 11 12.416 1.651 0.763 0.877 1.000 0.700 CB 0.980 11 residues pruned to eliminate duplicates Z: 11 8.051 1.669 0.608 0.557 0.900 0.300 CB 0.997 11 residues pruned to eliminate duplicates Z: 7 9.987 1.725 0.899 0.759 0.833 0.333 CB 1.186 7 residues pruned to eliminate duplicates Z: 9 12.354 1.823 0.751 0.819 0.875 0.375 CB 1.186 9 residues pruned to eliminate duplicates Z: 8 11.700 1.713 0.892 0.839 0.857 0.286 CB 1.189 8 residues pruned to eliminate duplicates Z: 12 12.107 1.677 0.591 0.780 0.909 0.636 CB 1.175 12 residues pruned to eliminate duplicates Z: 22 9.398 1.582 0.537 0.617 0.667 0.476 CB 1.132 24 residues pruned to eliminate duplicates Z: 12 15.136 1.646 0.716 0.823 1.000 0.636 CB 1.222 12 residues pruned to eliminate duplicates Z: 6 4.070 1.301 0.652 0.408 1.000 0.200 N 0.932 6 residues pruned to eliminate duplicates Z: 7 6.262 1.547 0.729 0.661 1.000 0.667 CA 0.823 Z: 12 7.974 1.618 0.750 0.788 0.818 0.636 CB 0.806 19 residues pruned to eliminate duplicates Z: 38 20.243 1.691 0.588 0.644 0.865 0.459 CB 1.253 35 residues pruned to eliminate duplicates Z: 12 10.714 1.668 0.897 0.791 0.818 0.545 CB 0.966 12 residues pruned to eliminate duplicates Z: 13 5.078 1.442 0.484 0.334 0.833 0.500 CA 0.986 13 residues pruned to eliminate duplicates Z: 22 10.601 1.533 0.542 0.525 0.857 0.333 CB 1.113 22 residues pruned to eliminate duplicates Z: 16 9.012 1.624 0.513 0.468 0.933 0.467 CB 1.047 16 residues pruned to eliminate duplicates Z: 9 5.599 1.648 0.423 0.676 0.875 0.375 CA 0.820 9 residues pruned to eliminate duplicates Z: 6 5.287 1.848 -0.013 0.680 0.800 0.800 CB 1.373 6 residues pruned to eliminate duplicates Z: 12 5.012 1.643 0.103 0.611 0.727 0.636 CA 1.031 12 residues pruned to eliminate duplicates Z: 15 10.515 1.661 0.604 0.554 0.929 0.643 CA 1.078 15 residues pruned to eliminate duplicates Z: 24 12.920 1.700 0.310 0.563 0.913 0.652 CB 1.246 24 residues pruned to eliminate duplicates Z: 23 13.824 1.700 0.553 0.565 0.909 0.591 CB 1.153 23 residues pruned to eliminate duplicates Z: 26 10.399 1.652 0.342 0.314 0.880 0.560 CB 1.310 26 residues pruned to eliminate duplicates Z: 24 9.486 1.626 0.492 0.317 0.783 0.478 CB 1.276 44 residues pruned to eliminate duplicates Z: 11 13.277 1.875 0.408 0.762 0.900 0.700 CA 1.401 11 residues pruned to eliminate duplicates Z: 13 9.764 1.622 0.493 0.564 0.833 0.500 N 1.312 13 residues pruned to eliminate duplicates Z: 17 14.158 1.774 0.466 0.631 1.000 0.562 CB 1.203 17 residues pruned to eliminate duplicates Z: 17 12.725 1.666 0.430 0.629 0.938 0.750 CB 1.261 17 residues pruned to eliminate duplicates Z: 16 12.676 1.741 0.443 0.584 0.867 0.533 CB 1.387 16 residues pruned to eliminate duplicates Z: 11 11.343 1.791 0.341 0.702 0.900 0.700 CB 1.381 11 residues pruned to eliminate duplicates Z: 19 13.074 1.811 0.374 0.728 0.833 0.611 CB 1.210 20 residues pruned to eliminate duplicates Z: 11 17.435 1.850 0.634 0.874 1.000 0.800 CB 1.328 11 residues pruned to eliminate duplicates Z: 17 12.440 1.780 0.373 0.703 0.875 0.562 CB 1.210 17 residues pruned to eliminate duplicates Z: 7 7.059 1.723 0.575 0.496 1.000 0.500 N 1.067 7 residues pruned to eliminate duplicates Z: 13 9.946 1.760 0.342 0.690 0.833 0.500 CB 1.226 13 residues pruned to eliminate duplicates Z: 19 14.240 1.823 0.283 0.726 0.833 0.611 N 1.404 19 residues pruned to eliminate duplicates Z: 9 6.744 1.591 0.279 0.601 1.000 0.250 CB 1.064 9 residues pruned to eliminate duplicates Z: 17 10.757 1.741 0.413 0.530 0.812 0.500 CB 1.306 17 residues pruned to eliminate duplicates Z: 10 6.370 1.603 0.156 0.519 1.000 0.444 CB 1.124 10 residues pruned to eliminate duplicates Z: 16 10.051 1.723 0.403 0.470 0.867 0.533 CB 1.277 16 residues pruned to eliminate duplicates Z: 17 10.983 1.677 0.375 0.543 1.000 0.438 CB 1.142 17 residues pruned to eliminate duplicates Z: 15 8.916 1.753 0.314 0.459 0.929 0.714 CB 1.162 15 residues pruned to eliminate duplicates Z: 18 9.690 1.633 0.508 0.463 0.882 0.647 CB 1.123 18 residues pruned to eliminate duplicates Z: 17 9.227 1.699 0.336 0.446 0.875 0.562 CB 1.228 17 residues pruned to eliminate duplicates Z: 17 11.159 1.696 0.342 0.555 0.938 0.625 CB 1.239 17 residues pruned to eliminate duplicates Z: 15 10.382 1.771 0.299 0.503 1.000 0.786 CB 1.202 15 residues pruned to eliminate duplicates Z: 18 9.979 1.628 0.419 0.484 1.000 0.647 CB 1.065 18 residues pruned to eliminate duplicates Z: 17 9.273 1.728 0.280 0.422 0.875 0.688 CB 1.299 17 residues pruned to eliminate duplicates Z: 17 11.556 1.714 0.434 0.498 0.938 0.562 CB 1.256 17 residues pruned to eliminate duplicates Z: 15 10.048 1.707 0.380 0.482 1.000 0.857 CB 1.161 15 residues pruned to eliminate duplicates Z: 15 6.782 1.678 0.392 0.390 0.786 0.643 CB 1.109 15 residues pruned to eliminate duplicates Z: 17 11.325 1.687 0.429 0.528 1.000 0.688 CB 1.142 17 residues pruned to eliminate duplicates Z: 12 5.824 1.474 0.380 0.497 0.909 0.455 N 0.953 12 residues pruned to eliminate duplicates Z: 26 10.944 1.581 0.404 0.467 0.880 0.560 CB 1.158 26 residues pruned to eliminate duplicates Z: 19 9.983 1.616 0.340 0.495 1.000 0.667 CB 1.092 19 residues pruned to eliminate duplicates Z: 11 3.962 1.619 0.036 0.366 0.800 0.500 N 1.078 11 residues pruned to eliminate duplicates Z: 7 4.689 1.683 0.364 0.270 0.833 0.500 CB 1.299 7 residues pruned to eliminate duplicates Z: 10 4.571 1.726 0.205 0.282 0.889 0.333 CB 1.054 10 residues pruned to eliminate duplicates Z: 15 6.429 1.614 0.529 0.361 0.714 0.500 CB 1.132 11 residues pruned to eliminate duplicates Z: 8 2.770 1.002 0.448 0.499 0.857 0.429 N 0.842 8 residues pruned to eliminate duplicates Z: 15 9.284 1.598 0.521 0.395 1.000 0.571 N 1.141 15 residues pruned to eliminate duplicates Z: 14 8.359 1.474 0.480 0.762 1.000 0.615 CB 0.842 14 residues pruned to eliminate duplicates Z: 15 12.292 1.687 0.362 0.594 0.929 0.571 CB 1.408 Z: 6 5.222 1.736 0.201 0.460 0.800 0.800 O 1.458 6 residues pruned to eliminate duplicates Z: 13 12.836 1.805 0.335 0.661 0.917 0.500 CB 1.444 15 residues pruned to eliminate duplicates Z: 6 2.778 1.683 0.078 0.362 0.800 0.600 CA 0.993 Z: 6 4.617 1.584 0.469 0.622 0.800 0.600 CA 0.989 Z: 6 3.176 1.336 0.261 0.470 0.800 0.600 CA 1.087 6 residues pruned to eliminate duplicates Z: 32 13.852 1.637 0.469 0.421 0.903 0.419 CB 1.244 58 residues pruned to eliminate duplicates Z: 17 10.880 1.751 0.325 0.566 0.875 0.562 CA 1.257 7 residues pruned to eliminate duplicates Z: 11 12.295 1.849 0.508 0.857 0.900 0.900 CA 1.141 11 residues pruned to eliminate duplicates Z: 18 11.586 1.649 0.498 0.654 1.000 0.647 CA 0.986 15 residues pruned to eliminate duplicates Z: 12 7.696 1.721 0.256 0.710 0.818 0.545 CA 1.085 12 residues pruned to eliminate duplicates Z: 13 12.108 1.634 0.796 0.667 1.000 0.667 CB 1.021 13 residues pruned to eliminate duplicates Z: 23 11.921 1.590 0.611 0.598 0.864 0.591 CB 1.046 18 residues pruned to eliminate duplicates Z: 11 8.489 1.680 0.872 0.808 0.700 0.500 CB 0.932 11 residues pruned to eliminate duplicates Z: 20 10.264 1.567 0.797 0.450 0.842 0.579 CA 1.046 20 residues pruned to eliminate duplicates Z: 15 13.171 1.722 0.716 0.687 0.857 0.643 N 1.170 15 residues pruned to eliminate duplicates Z: 13 12.353 1.696 0.763 0.739 0.833 0.583 N 1.155 13 residues pruned to eliminate duplicates Z: 18 11.195 1.652 0.603 0.622 0.882 0.588 CB 1.036 18 residues pruned to eliminate duplicates Z: 16 11.494 1.648 0.823 0.620 0.800 0.600 N 1.102 16 residues pruned to eliminate duplicates Z: 14 12.436 1.756 0.828 0.698 0.923 0.615 CA 0.972 14 residues pruned to eliminate duplicates Z: 23 15.185 1.757 0.509 0.614 0.909 0.545 CA 1.205 34 residues pruned to eliminate duplicates Z: 7 9.115 1.661 0.667 0.840 1.000 0.500 CB 1.003 7 residues pruned to eliminate duplicates Z: 21 9.258 1.706 0.472 0.372 0.850 0.550 CB 1.111 21 residues pruned to eliminate duplicates Z: 22 11.387 1.736 0.386 0.549 0.810 0.524 CB 1.216 22 residues pruned to eliminate duplicates Z: 8 4.149 1.711 0.287 0.578 0.857 0.143 CB 0.770 8 residues pruned to eliminate duplicates Z: 10 5.436 1.652 0.358 0.410 0.778 0.333 CB 1.142 10 residues pruned to eliminate duplicates Z: 20 12.622 1.720 0.620 0.545 0.842 0.526 CB 1.181 20 residues pruned to eliminate duplicates Z: 9 5.030 1.732 0.440 0.376 0.750 0.375 CB 1.086 9 residues pruned to eliminate duplicates Z: 9 5.789 1.779 0.658 0.421 0.625 0.250 CB 1.206 9 residues pruned to eliminate duplicates Z: 22 13.298 1.778 0.459 0.638 0.857 0.619 CB 1.147 22 residues pruned to eliminate duplicates Z: 37 20.005 1.682 0.599 0.620 0.889 0.556 CB 1.245 37 residues pruned to eliminate duplicates Z: 25 14.380 1.691 0.385 0.568 0.958 0.542 CB 1.224 25 residues pruned to eliminate duplicates Z: 13 13.019 1.725 0.462 0.636 1.000 0.750 CB 1.312 13 residues pruned to eliminate duplicates Z: 28 14.735 1.655 0.599 0.499 0.889 0.519 CB 1.207 28 residues pruned to eliminate duplicates Z: 19 12.305 1.784 0.445 0.519 0.833 0.556 CB 1.324 19 residues pruned to eliminate duplicates Z: 20 13.247 1.686 0.823 0.600 0.789 0.368 CB 1.139 20 residues pruned to eliminate duplicates Z: 26 13.076 1.707 0.485 0.499 0.880 0.600 CB 1.174 26 residues pruned to eliminate duplicates Z: 15 13.842 1.700 0.437 0.649 1.000 0.714 CB 1.318 22 residues pruned to eliminate duplicates Z: 13 13.388 1.712 0.573 0.697 0.917 0.500 CB 1.308 13 residues pruned to eliminate duplicates Z: 30 14.622 1.720 0.485 0.423 0.862 0.448 CB 1.335 28 residues pruned to eliminate duplicates Z: 10 13.048 1.767 0.762 0.693 0.889 0.556 CB 1.317 10 residues pruned to eliminate duplicates Z: 14 12.470 1.775 0.440 0.556 1.000 0.308 CA 1.282 14 residues pruned to eliminate duplicates Z: 8 6.537 1.610 0.493 0.555 0.857 0.429 CA 1.137 Z: 12 10.597 1.671 0.541 0.768 0.909 0.636 CA 1.077 20 residues pruned to eliminate duplicates Z: 31 16.999 1.767 0.520 0.548 0.933 0.567 CB 1.181 31 residues pruned to eliminate duplicates Z: 6 6.043 1.566 0.327 0.594 1.000 0.600 N 1.188 6 residues pruned to eliminate duplicates Z: 22 13.521 1.835 0.580 0.569 0.857 0.667 CB 1.110 22 residues pruned to eliminate duplicates Z: 6 3.408 1.438 0.647 0.473 1.000 0.800 CA 0.662 Z: 6 4.341 1.538 0.461 0.473 1.000 0.800 CB 0.888 6 residues pruned to eliminate duplicates Z: 6 3.200 1.464 0.299 0.339 1.000 0.600 CA 0.897 6 residues pruned to eliminate duplicates Z: 27 22.483 1.877 0.464 0.693 0.885 0.808 N 1.521 27 residues pruned to eliminate duplicates Z: 19 13.810 1.692 0.672 0.579 0.833 0.667 CB 1.279 12 residues pruned to eliminate duplicates Z: 6 4.451 1.414 0.303 0.430 1.000 0.800 C 1.162 6 residues pruned to eliminate duplicates Z: 12 12.524 1.811 0.505 0.790 0.909 0.727 CB 1.181 12 residues pruned to eliminate duplicates Z: 29 19.672 1.860 0.435 0.633 0.857 0.679 CB 1.435 29 residues pruned to eliminate duplicates Z: 32 18.927 1.766 0.565 0.540 0.903 0.677 N 1.309 32 residues pruned to eliminate duplicates Z: 35 22.398 1.872 0.337 0.625 0.941 0.676 CB 1.449 35 residues pruned to eliminate duplicates Z: 13 13.537 1.898 0.358 0.785 0.833 0.833 CA 1.416 13 residues pruned to eliminate duplicates Z: 28 18.514 1.855 0.580 0.487 0.815 0.593 N 1.511 28 residues pruned to eliminate duplicates Z: 13 20.314 2.064 0.581 0.710 0.917 0.833 N 1.620 13 residues pruned to eliminate duplicates Z: 28 21.060 1.851 0.391 0.620 0.926 0.741 CB 1.519 28 residues pruned to eliminate duplicates Z: 15 17.630 1.910 0.793 0.606 0.857 0.643 N 1.452 15 residues pruned to eliminate duplicates Z: 16 13.085 1.811 0.846 0.570 0.733 0.600 N 1.287 16 residues pruned to eliminate duplicates Z: 19 18.921 1.889 0.772 0.594 0.889 0.444 N 1.370 19 residues pruned to eliminate duplicates Z: 13 22.298 1.956 1.027 0.750 0.917 0.500 CB 1.417 13 residues pruned to eliminate duplicates Z: 39 13.980 1.691 0.477 0.407 0.895 0.553 CB 1.118 45 residues pruned to eliminate duplicates Z: 19 20.682 1.947 0.761 0.592 0.889 0.500 CA 1.465 19 residues pruned to eliminate duplicates Z: 35 18.705 1.808 0.389 0.580 0.853 0.588 CB 1.387 35 residues pruned to eliminate duplicates Z: 33 19.811 1.808 0.454 0.569 0.906 0.594 CB 1.375 33 residues pruned to eliminate duplicates Z: 36 18.760 1.809 0.359 0.620 0.886 0.657 CB 1.300 36 residues pruned to eliminate duplicates Z: 20 17.989 1.933 0.719 0.580 0.842 0.579 N 1.366 20 residues pruned to eliminate duplicates Z: 21 7.192 1.695 0.483 0.418 0.700 0.400 CB 0.996 21 residues pruned to eliminate duplicates Z: 35 16.749 1.753 0.610 0.523 0.853 0.441 CB 1.167 35 residues pruned to eliminate duplicates Z: 9 6.757 1.672 0.111 0.667 0.875 0.625 CB 1.258 9 residues pruned to eliminate duplicates Z: 13 5.218 1.550 0.110 0.472 0.750 0.583 CB 1.200 13 residues pruned to eliminate duplicates Z: 27 20.497 1.838 0.739 0.666 0.846 0.654 CB 1.274 27 residues pruned to eliminate duplicates Z: 11 4.074 1.425 -0.040 0.518 0.900 0.600 CA 1.028 7 residues pruned to eliminate duplicates Z: 9 10.938 1.726 0.270 0.861 1.000 0.875 CA 1.297 14 residues pruned to eliminate duplicates Z: 11 9.377 1.574 0.502 0.642 1.000 0.500 CB 1.098 10 residues pruned to eliminate duplicates Z: 10 9.298 1.642 0.575 0.794 0.889 0.556 N 1.041 10 residues pruned to eliminate duplicates Z: 6 8.808 1.570 0.647 0.865 1.000 0.400 N 1.116 6 residues pruned to eliminate duplicates Z: 14 10.543 1.579 0.871 0.612 0.846 0.615 CB 1.052 14 residues pruned to eliminate duplicates Z: 10 12.499 1.632 0.801 0.883 1.000 0.222 N 1.025 9 residues pruned to eliminate duplicates Z: 10 10.072 1.643 0.805 0.801 0.889 0.333 N 0.979 10 residues pruned to eliminate duplicates Z: 12 12.357 1.588 0.958 0.780 1.000 0.455 CB 0.936 12 residues pruned to eliminate duplicates Z: 13 9.918 1.532 0.719 0.628 0.917 0.250 CB 1.051 10 residues pruned to eliminate duplicates Z: 11 5.547 1.390 0.541 0.805 1.000 0.800 CB 0.628 11 residues pruned to eliminate duplicates Z: 11 3.660 1.489 0.560 0.364 0.700 0.300 CB 0.824 11 residues pruned to eliminate duplicates Z: 7 4.080 1.673 0.640 0.406 0.833 0.333 CB 0.804 Z: 7 2.862 1.640 0.754 0.517 0.500 0.500 CB 0.799 7 residues pruned to eliminate duplicates Z: 9 2.262 1.460 0.740 0.303 0.625 0.375 CB 0.628 16 residues pruned to eliminate duplicates Z: 10 5.411 1.568 0.686 0.554 1.000 0.778 CA 0.647 10 residues pruned to eliminate duplicates Z: 12 5.374 1.604 0.562 0.368 0.909 0.545 CA 0.819 12 residues pruned to eliminate duplicates Z: 13 8.007 1.630 0.484 0.711 0.917 0.917 CA 0.861 13 residues pruned to eliminate duplicates Z: 10 4.497 1.610 0.594 0.518 0.889 0.889 CA 0.646 10 residues pruned to eliminate duplicates Z: 16 7.674 1.587 0.266 0.656 0.933 0.533 CA 0.914 16 residues pruned to eliminate duplicates Z: 9 7.306 1.634 0.262 0.663 1.000 0.625 CA 1.077 9 residues pruned to eliminate duplicates Z: 13 10.258 1.673 0.375 0.810 1.000 0.667 CA 0.983 13 residues pruned to eliminate duplicates Z: 11 7.174 1.563 0.329 0.732 0.900 0.500 CA 0.986 11 residues pruned to eliminate duplicates Z: 13 6.661 1.528 0.395 0.638 0.833 0.417 CB 0.951 13 residues pruned to eliminate duplicates Z: 15 9.891 1.606 0.485 0.749 0.929 0.500 CB 0.956 15 residues pruned to eliminate duplicates 6 1.039 1.467 -0.325 0.538 0.800 0.600 CB 0.566 ? Z: 16 7.551 1.640 0.299 0.713 0.933 0.733 CA 0.809 16 residues pruned to eliminate duplicates Z: 15 7.596 1.535 0.136 0.573 1.000 0.500 CA 1.085 15 residues pruned to eliminate duplicates Z: 27 13.077 1.709 0.420 0.511 0.885 0.462 CA 1.181 41 residues pruned to eliminate duplicates Z: 9 3.532 1.176 0.509 0.388 0.875 0.375 O 0.905 9 residues pruned to eliminate duplicates Z: 15 10.581 1.787 0.196 0.497 1.000 0.571 CA 1.328 15 residues pruned to eliminate duplicates Z: 7 4.289 1.564 0.152 0.464 0.833 0.333 CB 1.210 7 residues pruned to eliminate duplicates Z: 25 12.315 1.689 0.625 0.534 0.875 0.542 CA 1.012 25 residues pruned to eliminate duplicates Z: 28 14.909 1.683 0.482 0.594 0.926 0.704 CA 1.136 29 residues pruned to eliminate duplicates Z: 6 2.961 1.293 0.376 0.454 0.800 0.600 CA 0.974 6 residues pruned to eliminate duplicates Z: 10 6.001 1.716 0.206 0.401 0.889 0.556 CB 1.207 10 residues pruned to eliminate duplicates Z: 10 8.502 1.891 0.463 0.376 0.889 0.444 CA 1.317 10 residues pruned to eliminate duplicates Z: 9 7.975 1.885 0.191 0.476 1.000 0.750 CB 1.287 9 residues pruned to eliminate duplicates Z: 9 8.988 1.870 0.529 0.567 1.000 0.750 CA 1.042 9 residues pruned to eliminate duplicates Z: 11 7.692 1.715 0.321 0.543 0.900 0.600 CB 1.144 10 residues pruned to eliminate duplicates Z: 11 8.574 1.682 0.226 0.815 0.800 0.700 CB 1.250 12 residues pruned to eliminate duplicates Z: 12 10.797 1.639 0.449 0.807 0.909 0.818 CB 1.154 12 residues pruned to eliminate duplicates Z: 10 10.848 1.753 0.330 0.896 0.889 0.667 CB 1.250 10 residues pruned to eliminate duplicates Z: 8 9.227 1.725 0.326 0.753 1.000 0.714 CB 1.217 8 residues pruned to eliminate duplicates Z: 8 8.494 1.737 0.287 0.766 1.000 0.857 CA 1.134 8 residues pruned to eliminate duplicates Z: 11 13.916 1.697 0.437 0.799 1.000 0.900 CB 1.390 11 residues pruned to eliminate duplicates Z: 13 10.904 1.674 0.292 0.762 1.000 0.917 CB 1.153 13 residues pruned to eliminate duplicates Z: 13 11.818 1.571 0.457 0.819 1.000 0.833 CB 1.131 13 residues pruned to eliminate duplicates Z: 14 11.567 1.682 0.426 0.734 0.923 0.692 CB 1.174 14 residues pruned to eliminate duplicates Z: 13 9.301 1.699 0.394 0.779 0.833 0.750 CB 1.064 12 residues pruned to eliminate duplicates Z: 6 3.487 1.362 0.708 0.247 0.800 0.400 C 1.122 6 residues pruned to eliminate duplicates Z: 12 11.855 1.869 0.539 0.632 0.909 0.727 CB 1.207 21 residues pruned to eliminate duplicates Z: 6 2.946 1.303 0.608 0.314 0.800 0.600 CA 0.965 6 residues pruned to eliminate duplicates Z: 18 10.216 1.945 0.304 0.551 0.824 0.647 CB 1.129 18 residues pruned to eliminate duplicates Z: 19 13.500 1.965 0.575 0.488 0.944 0.833 CB 1.102 22 residues pruned to eliminate duplicates 6 1.689 1.347 0.093 0.378 1.000 1.000 CA 0.584 ? Z: 15 9.034 1.630 0.211 0.860 1.000 1.000 CA 0.899 15 residues pruned to eliminate duplicates Z: 38 15.620 1.750 0.338 0.479 0.892 0.676 CB 1.256 38 residues pruned to eliminate duplicates Z: 14 13.012 1.753 0.648 0.800 0.846 0.615 CA 1.135 14 residues pruned to eliminate duplicates Z: 38 21.398 1.823 0.533 0.528 0.919 0.730 CB 1.333 37 residues pruned to eliminate duplicates Z: 14 19.696 1.811 0.667 0.821 1.000 0.846 CA 1.370 14 residues pruned to eliminate duplicates Z: 40 19.561 1.843 0.418 0.554 0.897 0.795 CB 1.267 40 residues pruned to eliminate duplicates Z: 16 20.290 1.859 0.647 0.716 0.933 0.800 CA 1.507 16 residues pruned to eliminate duplicates Z: 31 19.758 1.671 0.737 0.618 0.933 0.667 CB 1.191 30 residues pruned to eliminate duplicates Z: 13 19.094 1.792 1.039 0.872 0.917 0.583 CA 1.199 13 residues pruned to eliminate duplicates Z: 29 21.806 1.749 0.636 0.725 0.964 0.679 CA 1.219 31 residues pruned to eliminate duplicates Z: 14 21.229 1.774 0.940 0.888 1.000 0.769 N 1.232 14 residues pruned to eliminate duplicates Z: 15 16.770 1.772 0.767 0.712 0.857 0.571 N 1.378 15 residues pruned to eliminate duplicates Z: 20 20.140 1.732 0.812 0.809 1.000 0.895 CA 1.125 20 residues pruned to eliminate duplicates Z: 16 18.853 1.761 0.945 0.767 1.000 0.800 CB 1.121 16 residues pruned to eliminate duplicates Z: 23 18.021 1.659 0.773 0.778 0.955 0.500 CA 1.071 23 residues pruned to eliminate duplicates Z: 29 18.797 1.734 0.700 0.718 0.893 0.714 CA 1.108 29 residues pruned to eliminate duplicates Z: 19 19.643 1.799 0.870 0.796 0.889 0.833 CA 1.195 19 residues pruned to eliminate duplicates Z: 28 18.946 1.677 0.854 0.609 0.889 0.333 CB 1.190 28 residues pruned to eliminate duplicates Z: 22 13.447 1.641 0.725 0.622 0.810 0.429 CB 1.141 22 residues pruned to eliminate duplicates Z: 26 21.504 1.776 0.805 0.646 0.960 0.600 CB 1.219 26 residues pruned to eliminate duplicates Z: 20 10.263 1.683 0.329 0.515 0.895 0.579 CB 1.158 20 residues pruned to eliminate duplicates Z: 34 22.884 1.772 0.621 0.633 0.939 0.606 CB 1.303 27 residues pruned to eliminate duplicates Z: 16 10.954 1.693 0.259 0.750 1.000 0.667 CA 1.062 16 residues pruned to eliminate duplicates Z: 28 18.201 1.757 0.594 0.718 0.852 0.704 CA 1.206 28 residues pruned to eliminate duplicates Z: 31 21.909 1.750 0.680 0.759 0.967 0.700 CA 1.118 31 residues pruned to eliminate duplicates Z: 28 19.261 1.777 0.676 0.684 0.926 0.667 CA 1.136 28 residues pruned to eliminate duplicates Z: 18 9.084 1.709 0.289 0.618 0.882 0.706 CA 1.014 18 residues pruned to eliminate duplicates Z: 20 11.238 1.688 0.401 0.576 0.947 0.579 CA 1.069 20 residues pruned to eliminate duplicates Z: 11 6.467 1.621 0.328 0.684 0.800 0.600 N 1.004 11 residues pruned to eliminate duplicates Z: 29 20.647 1.672 0.690 0.699 0.964 0.500 CA 1.195 29 residues pruned to eliminate duplicates 554 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 28 D: 13 E: 12 F: 7 G: 9 H: 11 I: 7 J: 8 K: 6 L: 21 M: 24 N: 13 O: 7 P: 27 Q: 19 R: 98 S: 17 T: 58 U: 43 V: 45 W: 10 X: 56 CC for partial structure against native data = 29.05 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.400, Connect. = 0.670 for dens.mod. cycle 1 = 0.300, Contrast = 0.464, Connect. = 0.692 for dens.mod. cycle 2 = 0.300, Contrast = 0.535, Connect. = 0.726 for dens.mod. cycle 3 = 0.300, Contrast = 0.540, Connect. = 0.730 for dens.mod. cycle 4 = 0.300, Contrast = 0.548, Connect. = 0.735 for dens.mod. cycle 5 = 0.300, Contrast = 0.551, Connect. = 0.738 for dens.mod. cycle 6 = 0.300, Contrast = 0.555, Connect. = 0.741 for dens.mod. cycle 7 = 0.300, Contrast = 0.558, Connect. = 0.743 for dens.mod. cycle 8 = 0.300, Contrast = 0.560, Connect. = 0.745 for dens.mod. cycle 9 = 0.300, Contrast = 0.561, Connect. = 0.746 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4029 peaks > 0.5 sigma used to seed fragment search Space for about 1077 unique residues taking solvent into account 747 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 5.496 1.472 0.532 0.564 0.800 0.700 N 0.905 B: 12 15.284 1.854 0.573 0.804 0.909 0.727 N 1.333 C: 12 14.159 1.731 0.340 0.829 1.000 0.727 CB 1.385 D: 16 19.984 1.904 0.704 0.698 0.867 0.600 N 1.532 E: 8 10.775 1.801 0.375 0.889 1.000 0.857 CB 1.184 8 residues pruned to eliminate duplicates F: 14 18.858 1.993 0.279 0.786 1.000 0.769 CA 1.595 14 residues pruned to eliminate duplicates G: 14 9.819 1.827 0.498 0.431 0.846 0.692 N 1.263 H: 13 23.149 2.033 0.851 0.711 1.000 0.500 N 1.467 15 residues pruned to eliminate duplicates I: 12 23.330 2.086 0.615 0.811 1.000 0.727 N 1.593 12 residues pruned to eliminate duplicates J: 6 6.259 1.890 -0.051 0.534 1.000 0.600 CA 1.508 K: 10 11.339 1.923 0.295 0.831 0.889 0.778 CB 1.282 L: 9 6.221 1.679 0.558 0.414 0.750 0.625 O 1.227 M: 9 10.488 1.943 0.283 0.588 1.000 0.625 CB 1.367 N: 6 7.534 1.600 0.808 0.765 0.800 0.400 CB 1.151 O: 19 14.212 1.920 0.662 0.509 0.833 0.722 CB 1.248 P: 9 8.876 1.906 0.647 0.406 0.875 0.375 CA 1.261 Q: 8 9.318 1.983 0.175 0.509 1.000 0.571 CB 1.499 8 residues pruned to eliminate duplicates R: 23 16.352 1.768 0.479 0.753 0.864 0.682 CB 1.231 12 residues pruned to eliminate duplicates S: 14 17.756 1.825 0.448 0.904 1.000 1.000 CA 1.328 T: 12 11.819 1.756 0.563 0.607 0.818 0.273 O 1.433 U: 6 9.979 1.844 0.607 0.697 1.000 0.600 CB 1.258 V: 18 10.445 1.795 0.333 0.429 0.882 0.529 CB 1.292 18 residues pruned to eliminate duplicates W: 13 13.533 1.871 0.374 0.700 0.917 0.750 CA 1.382 13 residues pruned to eliminate duplicates X: 15 10.909 1.790 0.412 0.619 0.929 0.714 CB 1.109 Y: 11 13.012 1.616 0.619 0.831 0.900 0.800 N 1.312 11 residues pruned to eliminate duplicates Z: 13 15.256 1.647 0.993 0.834 1.000 0.750 CB 1.006 10 residues pruned to eliminate duplicates Z: 11 24.175 2.104 0.559 0.903 1.000 0.900 CA 1.662 11 residues pruned to eliminate duplicates Z: 18 11.530 1.659 0.484 0.450 0.941 0.588 CB 1.271 12 residues pruned to eliminate duplicates Z: 10 10.503 1.601 0.710 0.875 1.000 0.556 CB 0.930 Z: 9 12.999 1.876 0.505 0.838 0.875 0.750 CB 1.390 11 residues pruned to eliminate duplicates Z: 8 14.310 1.835 0.585 0.857 1.000 0.714 CB 1.370 Z: 10 9.107 1.892 0.133 0.561 1.000 0.778 CB 1.335 9 residues pruned to eliminate duplicates Z: 11 6.615 1.597 0.435 0.370 0.800 0.400 CA 1.312 Z: 23 16.150 1.759 0.317 0.744 0.909 0.727 CB 1.315 23 residues pruned to eliminate duplicates Z: 8 21.918 2.139 0.650 0.890 1.000 1.000 CB 1.689 Z: 15 15.706 1.762 0.378 0.889 1.000 0.786 CA 1.245 15 residues pruned to eliminate duplicates Z: 17 13.692 1.809 0.799 0.477 0.938 0.688 CA 1.149 9 residues pruned to eliminate duplicates Z: 14 8.369 1.660 0.307 0.483 0.923 0.692 CB 1.179 Z: 16 14.836 1.736 0.463 0.830 0.933 0.733 CA 1.216 15 residues pruned to eliminate duplicates Z: 14 22.947 1.869 0.708 0.873 1.000 0.769 N 1.452 15 residues pruned to eliminate duplicates Z: 8 6.595 1.492 0.221 0.713 1.000 0.571 CB 1.128 Z: 12 8.060 1.624 0.670 0.286 0.818 0.364 CA 1.393 Z: 11 11.937 1.847 0.150 0.802 1.000 0.700 CB 1.366 11 residues pruned to eliminate duplicates Z: 31 13.720 1.766 0.112 0.571 0.900 0.600 CB 1.324 Z: 29 16.881 1.790 0.445 0.602 0.857 0.571 CB 1.305 31 residues pruned to eliminate duplicates Z: 12 8.355 1.669 0.656 0.394 0.818 0.364 N 1.246 Z: 9 13.700 1.819 0.679 0.866 1.000 0.750 CB 1.161 Z: 22 9.075 1.644 0.239 0.501 0.857 0.381 CB 1.133 22 residues pruned to eliminate duplicates Z: 12 13.806 1.644 0.589 0.832 1.000 0.818 N 1.196 Z: 15 9.307 1.662 0.308 0.643 0.857 0.643 CB 1.168 Z: 10 2.863 1.548 -0.133 0.516 0.667 0.444 CB 1.049 Z: 7 7.252 1.502 1.102 0.617 0.833 0.333 N 1.008 Z: 8 5.626 1.710 0.364 0.748 0.857 0.429 CB 0.852 Z: 7 10.857 1.674 0.836 0.874 1.000 0.833 CB 1.050 Z: 23 11.281 1.750 0.378 0.576 0.955 0.545 CA 0.971 23 residues pruned to eliminate duplicates 7 1.869 1.403 0.127 0.401 0.667 0.333 CB 0.804 ? Z: 7 10.640 1.808 0.263 0.845 1.000 0.667 CB 1.414 Z: 9 5.865 1.750 -0.219 0.886 1.000 1.000 CB 1.095 9 residues pruned to eliminate duplicates Z: 10 19.103 1.967 0.582 0.889 1.000 0.778 CA 1.473 11 residues pruned to eliminate duplicates Z: 14 9.820 1.747 0.224 0.797 1.000 0.615 CA 0.982 Z: 14 19.033 1.820 0.561 0.839 1.000 0.769 CA 1.388 14 residues pruned to eliminate duplicates Z: 14 19.131 2.025 0.769 0.728 0.769 0.538 N 1.568 15 residues pruned to eliminate duplicates Z: 8 7.427 1.617 0.429 0.731 0.857 0.714 N 1.152 8 residues pruned to eliminate duplicates Z: 9 9.351 1.669 0.435 0.607 0.875 0.875 CB 1.425 10 residues pruned to eliminate duplicates Z: 12 28.880 1.989 1.095 0.855 1.000 0.636 N 1.542 12 residues pruned to eliminate duplicates Z: 13 6.393 1.678 0.164 0.526 0.917 0.750 CB 1.005 Z: 35 24.150 1.865 0.433 0.674 0.912 0.647 N 1.448 28 residues pruned to eliminate duplicates Z: 8 3.209 1.552 0.715 0.200 0.571 0.429 CB 1.139 Z: 13 14.172 1.763 0.249 0.912 1.000 0.917 CA 1.316 12 residues pruned to eliminate duplicates Z: 9 9.342 1.542 0.442 0.703 1.000 0.500 CB 1.235 Z: 6 3.459 1.343 0.469 0.779 0.600 0.400 CB 1.021 7 residues pruned to eliminate duplicates Z: 11 6.732 1.597 0.429 0.727 0.700 0.700 CB 1.086 11 residues pruned to eliminate duplicates Z: 14 19.970 1.824 0.686 0.888 1.000 1.000 CA 1.298 14 residues pruned to eliminate duplicates Z: 6 5.048 1.807 0.223 0.442 0.800 0.400 CA 1.355 Z: 8 10.223 1.645 0.564 0.873 1.000 0.714 CB 1.094 8 residues pruned to eliminate duplicates Z: 8 8.786 1.859 0.727 0.556 0.714 0.571 CB 1.371 8 residues pruned to eliminate duplicates Z: 6 5.765 1.552 0.509 0.798 1.000 0.600 CB 0.849 Z: 11 8.932 1.554 0.243 0.762 1.000 0.800 CB 1.158 9 residues pruned to eliminate duplicates Z: 10 10.117 1.688 0.793 0.751 0.778 0.556 CB 1.145 10 residues pruned to eliminate duplicates Z: 10 8.422 1.713 0.304 0.686 1.000 0.667 CB 1.060 Z: 8 7.292 1.693 0.041 0.886 1.000 0.857 CA 1.128 8 residues pruned to eliminate duplicates Z: 12 8.349 1.674 0.364 0.478 1.000 0.545 CB 1.128 Z: 6 5.351 1.832 0.276 0.732 1.000 0.800 CB 0.832 Z: 16 11.304 1.847 0.373 0.571 0.933 0.733 CB 1.152 Z: 12 9.494 1.737 0.132 0.873 1.000 0.909 CB 1.060 12 residues pruned to eliminate duplicates Z: 20 8.050 1.817 0.229 0.343 0.947 0.632 CB 1.036 19 residues pruned to eliminate duplicates Z: 7 2.665 1.598 0.427 0.229 0.500 0.500 CB 1.308 Z: 21 9.821 1.741 0.350 0.418 0.850 0.550 CB 1.197 21 residues pruned to eliminate duplicates Z: 25 16.964 1.856 0.583 0.541 0.833 0.500 N 1.359 25 residues pruned to eliminate duplicates Z: 11 8.573 1.596 0.547 0.468 0.900 0.600 O 1.261 Z: 14 10.459 1.605 0.206 0.882 1.000 0.923 CB 1.084 12 residues pruned to eliminate duplicates Z: 10 7.381 1.609 0.454 0.486 0.889 0.556 CB 1.200 9 residues pruned to eliminate duplicates Z: 14 10.288 1.586 0.696 0.728 0.923 0.769 CB 0.936 7 residues pruned to eliminate duplicates Z: 10 9.879 1.635 0.237 0.868 1.000 0.889 CB 1.190 Z: 17 10.260 1.760 0.207 0.545 0.875 0.562 CB 1.320 25 residues pruned to eliminate duplicates Z: 7 7.806 1.601 0.739 0.848 1.000 1.000 CB 0.849 Z: 11 8.697 1.643 0.668 0.596 0.900 0.800 CB 1.017 Z: 11 5.421 1.696 0.444 0.353 0.800 0.400 CB 1.026 9 residues pruned to eliminate duplicates Z: 12 12.260 1.677 0.606 0.884 1.000 0.545 N 0.992 12 residues pruned to eliminate duplicates Z: 6 2.714 1.666 -0.271 0.501 1.000 0.600 CB 0.998 Z: 8 4.853 1.654 0.208 0.387 0.857 0.429 CB 1.207 3 residues pruned to eliminate duplicates Z: 23 11.607 1.858 0.317 0.365 0.818 0.455 N 1.429 12 residues pruned to eliminate duplicates Z: 12 7.962 1.729 0.044 0.831 1.000 0.727 CA 0.999 12 residues pruned to eliminate duplicates Z: 7 4.020 1.596 0.586 0.334 0.667 0.500 N 1.167 Z: 6 11.202 1.866 0.474 0.680 1.000 0.800 N 1.543 Z: 8 9.190 1.635 0.545 0.848 1.000 1.000 CB 1.020 8 residues pruned to eliminate duplicates Z: 12 13.382 1.779 0.922 0.828 0.909 0.727 CB 0.978 14 residues pruned to eliminate duplicates Z: 9 9.168 1.945 0.236 0.723 0.875 0.750 N 1.260 9 residues pruned to eliminate duplicates Z: 9 8.144 1.766 0.597 0.521 0.750 0.500 CB 1.333 11 residues pruned to eliminate duplicates Z: 18 15.399 1.785 0.604 0.661 0.882 0.647 CB 1.274 23 residues pruned to eliminate duplicates Z: 13 10.465 1.720 0.179 0.839 1.000 0.833 CA 1.113 12 residues pruned to eliminate duplicates Z: 13 7.612 1.704 0.684 0.477 0.833 0.583 CB 0.940 13 residues pruned to eliminate duplicates Z: 10 7.038 1.760 0.485 0.519 0.889 0.667 CB 0.991 10 residues pruned to eliminate duplicates Z: 7 5.345 1.634 0.733 0.378 0.833 0.500 CB 1.054 Z: 12 17.193 1.988 0.687 0.770 0.909 0.818 CB 1.339 12 residues pruned to eliminate duplicates Z: 8 8.692 1.535 0.224 0.893 1.000 0.571 CB 1.255 Z: 24 20.999 1.854 0.745 0.526 0.870 0.565 N 1.516 24 residues pruned to eliminate duplicates Z: 15 5.672 1.450 0.447 0.798 0.786 0.643 CB 0.709 Z: 8 4.020 1.525 0.109 0.860 0.857 0.857 CB 0.770 Z: 7 2.762 1.575 0.129 0.512 0.667 0.333 CA 0.941 Z: 11 15.654 1.846 0.700 0.800 1.000 0.800 CB 1.213 12 residues pruned to eliminate duplicates Z: 11 9.017 1.643 0.326 0.826 0.900 0.700 CB 1.096 6 residues pruned to eliminate duplicates Z: 12 18.227 1.858 0.560 0.857 1.000 0.818 CA 1.398 12 residues pruned to eliminate duplicates Z: 9 5.507 1.707 0.650 0.376 0.625 0.500 CB 1.263 Z: 6 2.776 1.521 0.425 0.318 0.600 0.600 CA 1.166 Z: 6 5.357 1.663 0.665 0.518 0.800 0.600 N 1.063 12 residues pruned to eliminate duplicates Z: 14 9.350 1.759 0.392 0.324 0.923 0.538 CA 1.393 14 residues pruned to eliminate duplicates Z: 8 7.324 1.692 0.419 0.486 0.857 0.571 CA 1.364 8 residues pruned to eliminate duplicates Z: 8 7.187 1.764 0.114 0.839 1.000 0.857 CB 1.033 Z: 14 21.865 1.831 0.810 0.886 1.000 0.769 CA 1.320 14 residues pruned to eliminate duplicates Z: 12 7.920 1.740 0.120 0.826 0.909 0.545 CA 1.017 12 residues pruned to eliminate duplicates Z: 7 8.043 1.711 0.533 0.821 0.833 0.833 CB 1.137 7 residues pruned to eliminate duplicates Z: 15 11.412 1.651 0.536 0.744 0.857 0.429 CB 1.128 15 residues pruned to eliminate duplicates Z: 18 18.826 1.744 0.772 0.785 0.941 0.529 CB 1.221 25 residues pruned to eliminate duplicates Z: 9 8.503 1.633 0.503 0.808 0.875 0.625 CB 1.070 9 residues pruned to eliminate duplicates 6 1.439 1.319 0.303 0.285 0.600 0.400 CA 0.795 ? Z: 9 9.329 1.640 0.436 0.828 0.875 0.750 CB 1.205 13 residues pruned to eliminate duplicates Z: 25 18.762 1.655 0.710 0.794 0.958 0.667 CB 1.092 20 residues pruned to eliminate duplicates Z: 6 7.088 1.752 0.261 0.787 1.000 1.000 CA 1.115 Z: 12 14.357 1.702 0.724 0.885 1.000 0.727 CB 1.064 Z: 10 6.272 1.578 0.019 0.861 1.000 1.000 N 0.956 10 residues pruned to eliminate duplicates Z: 14 9.976 1.669 0.596 0.568 1.000 0.692 CB 0.972 Z: 8 7.338 1.500 0.430 0.826 0.857 0.571 CB 1.137 8 residues pruned to eliminate duplicates Z: 13 10.070 1.617 0.451 0.886 1.000 0.833 CB 0.893 13 residues pruned to eliminate duplicates Z: 12 8.443 1.687 0.571 0.339 0.909 0.636 N 1.259 7 residues pruned to eliminate duplicates Z: 11 9.225 1.838 0.293 0.630 0.800 0.600 CA 1.357 11 residues pruned to eliminate duplicates Z: 14 12.900 1.620 0.470 0.632 1.000 0.692 CB 1.327 12 residues pruned to eliminate duplicates 6 1.075 1.414 0.288 0.450 0.600 0.600 O 0.463 ? Z: 10 9.842 1.403 0.586 0.848 1.000 0.667 CB 1.095 Z: 13 9.350 1.481 0.428 0.811 1.000 0.750 CA 0.973 6 residues pruned to eliminate duplicates Z: 9 3.888 1.472 0.217 0.746 0.750 0.625 CB 0.821 9 residues pruned to eliminate duplicates Z: 9 7.085 1.697 0.812 0.472 0.750 0.750 CA 1.118 9 residues pruned to eliminate duplicates Z: 12 17.166 1.772 0.799 0.798 1.000 0.727 CB 1.250 12 residues pruned to eliminate duplicates Z: 10 7.641 1.868 0.430 0.412 0.778 0.444 N 1.344 10 residues pruned to eliminate duplicates Z: 6 2.656 1.605 0.062 0.487 1.000 0.400 CB 0.706 6 1.569 1.379 0.086 0.741 0.800 0.600 CB 0.472 ? Z: 9 10.602 1.683 0.755 0.876 0.875 0.875 CB 1.053 9 residues pruned to eliminate duplicates Z: 9 9.880 1.612 0.916 0.777 0.875 0.875 CB 1.012 8 residues pruned to eliminate duplicates Z: 15 15.809 1.827 0.519 0.737 0.929 0.643 CB 1.326 14 residues pruned to eliminate duplicates Z: 12 9.708 1.687 0.572 0.523 0.909 0.909 CB 1.186 12 residues pruned to eliminate duplicates Z: 8 10.134 1.770 0.630 0.761 0.857 0.857 CA 1.228 7 residues pruned to eliminate duplicates Z: 12 7.488 1.638 0.775 0.676 0.818 0.455 CB 0.807 10 residues pruned to eliminate duplicates Z: 24 18.998 1.725 0.508 0.720 0.913 0.609 N 1.367 24 residues pruned to eliminate duplicates Z: 7 6.776 1.641 0.452 0.751 0.833 0.667 CA 1.114 8 residues pruned to eliminate duplicates Z: 9 11.718 1.704 0.482 0.871 1.000 0.875 CB 1.196 9 residues pruned to eliminate duplicates Z: 6 5.987 1.478 0.637 0.821 1.000 0.800 CB 0.837 Z: 12 5.189 1.551 0.513 0.261 0.727 0.455 CB 1.205 12 residues pruned to eliminate duplicates Z: 16 17.268 1.867 0.513 0.789 1.000 0.733 CB 1.224 16 residues pruned to eliminate duplicates Z: 11 9.724 1.755 0.428 0.540 0.900 0.700 CB 1.312 9 residues pruned to eliminate duplicates Z: 7 9.438 1.703 0.433 0.736 1.000 0.667 CA 1.278 7 residues pruned to eliminate duplicates Z: 22 17.247 1.731 0.509 0.755 0.905 0.619 CB 1.269 22 residues pruned to eliminate duplicates 6 1.473 1.184 0.490 0.351 0.600 0.400 N 0.731 ? Z: 14 7.929 1.562 0.591 0.323 0.769 0.385 CB 1.397 14 residues pruned to eliminate duplicates Z: 13 9.987 1.661 0.626 0.544 0.917 0.500 CB 1.115 11 residues pruned to eliminate duplicates Z: 9 12.066 1.801 0.662 0.820 0.875 0.500 CB 1.234 9 residues pruned to eliminate duplicates Z: 12 12.582 1.687 0.633 0.801 0.909 0.727 CB 1.165 12 residues pruned to eliminate duplicates Z: 10 2.607 1.721 0.150 0.369 0.889 0.444 CB 0.569 10 residues pruned to eliminate duplicates Z: 9 5.026 1.567 0.035 0.814 1.000 1.000 CB 0.834 Z: 10 9.145 1.578 0.327 0.815 1.000 0.778 CB 1.107 10 residues pruned to eliminate duplicates Z: 9 5.730 1.525 0.646 0.757 0.875 0.625 CB 0.734 Z: 9 8.462 1.740 0.466 0.766 0.875 0.750 CB 1.059 Z: 11 5.523 1.515 0.583 0.360 0.900 0.500 CB 0.941 Z: 10 10.193 1.746 0.678 0.751 0.889 0.778 CB 1.043 10 residues pruned to eliminate duplicates Z: 36 18.521 1.796 0.506 0.582 0.943 0.657 CB 1.134 41 residues pruned to eliminate duplicates Z: 14 8.630 1.622 0.492 0.405 0.846 0.538 CB 1.291 14 residues pruned to eliminate duplicates Z: 13 12.601 1.652 0.349 0.883 1.000 0.667 CB 1.181 14 residues pruned to eliminate duplicates Z: 8 8.486 1.640 0.472 0.839 0.857 0.714 CA 1.158 7 residues pruned to eliminate duplicates Z: 13 13.050 1.892 0.574 0.692 0.833 0.750 CB 1.274 13 residues pruned to eliminate duplicates Z: 14 11.397 1.723 0.319 0.778 1.000 0.615 CA 1.088 14 residues pruned to eliminate duplicates Z: 8 13.587 1.845 0.522 0.874 1.000 0.857 N 1.331 8 residues pruned to eliminate duplicates Z: 9 3.390 1.289 0.629 0.272 0.875 0.375 N 0.845 Z: 10 8.469 1.678 0.379 0.677 1.000 0.444 CB 1.037 Z: 11 18.908 1.862 0.763 0.914 1.000 1.000 CB 1.288 11 residues pruned to eliminate duplicates Z: 10 8.235 1.763 -0.053 0.828 1.000 1.000 CA 1.238 10 residues pruned to eliminate duplicates Z: 7 4.475 1.637 0.342 0.455 0.833 0.500 CB 1.045 5 residues pruned to eliminate duplicates Z: 6 3.745 1.465 0.552 0.314 0.800 0.600 N 1.132 6 residues pruned to eliminate duplicates Z: 20 11.366 1.730 0.521 0.415 0.895 0.526 CB 1.210 20 residues pruned to eliminate duplicates Z: 8 4.941 1.383 0.173 0.696 1.000 0.714 N 0.963 6 residues pruned to eliminate duplicates Z: 11 7.212 1.552 0.719 0.452 0.800 0.400 CA 1.122 6 1.630 1.497 0.351 0.360 0.800 0.400 CB 0.524 ? Z: 11 8.472 1.651 0.323 0.843 1.000 0.700 CB 0.914 15 residues pruned to eliminate duplicates Z: 12 12.182 1.682 0.398 0.874 1.000 0.818 N 1.137 12 residues pruned to eliminate duplicates Z: 6 6.023 1.568 0.408 0.840 1.000 1.000 CB 0.910 5 residues pruned to eliminate duplicates Z: 9 5.940 1.498 0.386 0.615 0.875 0.625 CB 1.037 Z: 12 13.918 1.797 0.930 0.838 0.909 0.909 CB 0.995 12 residues pruned to eliminate duplicates 6 1.503 1.292 0.378 0.279 0.800 0.200 CB 0.606 ? Z: 11 6.708 1.638 0.443 0.491 0.800 0.600 N 1.133 9 residues pruned to eliminate duplicates Z: 9 2.860 1.691 0.353 0.714 1.000 0.750 CB 0.364 Z: 10 3.355 1.348 0.260 0.389 0.667 0.444 CB 1.112 Z: 6 5.687 1.573 0.566 0.479 0.800 0.600 N 1.318 Z: 7 5.685 1.668 1.288 0.325 1.000 0.833 CA 0.737 6 residues pruned to eliminate duplicates Z: 15 6.775 1.544 0.809 0.308 0.857 0.571 CB 0.936 16 residues pruned to eliminate duplicates Z: 6 4.731 1.608 0.114 0.751 1.000 0.800 CB 0.944 7 residues pruned to eliminate duplicates Z: 11 9.783 1.697 0.686 0.843 0.900 0.700 CB 0.894 11 residues pruned to eliminate duplicates Z: 7 4.084 1.441 0.292 0.533 0.833 0.500 N 1.041 Z: 9 6.554 1.523 0.279 0.822 0.750 0.750 CA 1.199 9 residues pruned to eliminate duplicates Z: 12 13.171 1.656 0.854 0.852 0.818 0.455 N 1.170 12 residues pruned to eliminate duplicates Z: 8 2.231 1.433 0.083 0.336 0.857 0.571 CB 0.758 8 residues pruned to eliminate duplicates Z: 8 6.415 1.390 0.923 0.469 0.857 0.571 CB 1.092 Z: 19 13.919 1.750 0.689 0.604 0.889 0.667 CB 1.132 19 residues pruned to eliminate duplicates Z: 8 3.211 1.599 0.116 0.539 0.857 0.571 CA 0.764 Z: 8 7.790 1.601 0.304 0.618 1.000 0.857 CB 1.261 Z: 11 16.221 1.747 0.556 0.899 1.000 0.800 CB 1.349 11 residues pruned to eliminate duplicates Z: 9 6.395 1.607 0.444 0.594 0.875 0.625 CA 1.017 9 residues pruned to eliminate duplicates Z: 10 11.568 1.667 0.814 0.871 1.000 0.889 CB 0.930 10 residues pruned to eliminate duplicates Z: 23 16.496 1.751 0.409 0.780 0.955 0.636 CB 1.166 22 residues pruned to eliminate duplicates Z: 10 13.752 1.795 0.684 0.891 1.000 0.667 CB 1.091 10 residues pruned to eliminate duplicates Z: 7 3.018 1.421 0.270 0.348 0.833 0.500 CB 0.966 Z: 31 9.224 1.608 0.439 0.368 0.800 0.433 CB 1.048 20 residues pruned to eliminate duplicates Z: 9 4.687 1.569 0.645 0.289 0.750 0.375 O 1.085 Z: 14 8.028 1.648 0.328 0.822 0.923 0.538 CB 0.833 14 residues pruned to eliminate duplicates Z: 9 11.222 1.619 0.630 0.866 0.875 0.750 CB 1.258 9 residues pruned to eliminate duplicates Z: 6 2.926 1.635 0.101 0.834 0.800 0.800 CB 0.681 6 residues pruned to eliminate duplicates Z: 10 6.827 1.625 0.061 0.880 1.000 1.000 CB 0.956 10 residues pruned to eliminate duplicates Z: 14 14.006 1.789 0.379 0.860 1.000 0.846 CA 1.158 14 residues pruned to eliminate duplicates Z: 10 10.581 1.783 0.419 0.878 1.000 1.000 CA 1.012 9 residues pruned to eliminate duplicates Z: 6 2.204 1.434 0.950 0.367 0.400 0.400 C 1.016 Z: 7 9.836 1.681 0.825 0.756 1.000 0.667 CB 1.043 7 residues pruned to eliminate duplicates Z: 13 3.388 1.529 0.595 0.281 0.667 0.333 CB 0.770 13 residues pruned to eliminate duplicates Z: 14 14.563 1.672 0.743 0.780 0.923 0.692 CB 1.173 14 residues pruned to eliminate duplicates 6 1.233 1.574 -0.228 0.854 1.000 1.000 CB 0.335 ? Z: 12 12.565 1.724 0.666 0.844 0.909 0.545 CB 1.080 12 residues pruned to eliminate duplicates Z: 13 9.987 1.714 0.511 0.603 0.833 0.583 CB 1.211 13 residues pruned to eliminate duplicates Z: 50 20.750 1.796 0.555 0.523 0.857 0.694 CA 1.211 52 residues pruned to eliminate duplicates Z: 7 3.664 1.656 0.148 0.838 1.000 0.833 CB 0.588 6 residues pruned to eliminate duplicates Z: 22 20.332 1.805 0.650 0.785 0.905 0.619 CB 1.282 34 residues pruned to eliminate duplicates Z: 6 2.717 1.430 0.495 0.293 0.600 0.400 CB 1.194 Z: 6 2.874 1.374 0.479 0.433 1.000 0.600 N 0.678 Z: 6 2.225 1.573 0.023 0.591 0.600 0.600 CB 0.945 Z: 13 8.600 1.675 0.156 0.889 1.000 0.667 CA 0.922 13 residues pruned to eliminate duplicates Z: 6 3.531 1.570 0.465 0.834 1.000 0.800 CB 0.515 7 residues pruned to eliminate duplicates Z: 9 8.722 1.510 0.953 0.621 0.750 0.750 CB 1.243 9 residues pruned to eliminate duplicates Z: 6 3.092 1.417 0.699 0.391 0.600 0.400 N 1.075 14 residues pruned to eliminate duplicates Z: 8 3.957 1.486 -0.077 0.750 1.000 0.857 CB 0.872 4 residues pruned to eliminate duplicates Z: 6 3.999 1.738 0.206 0.798 0.800 0.800 CB 0.822 6 residues pruned to eliminate duplicates Z: 6 5.669 1.602 0.671 0.759 0.800 0.600 CB 0.940 6 residues pruned to eliminate duplicates 6 1.817 1.242 0.391 0.291 1.000 0.400 N 0.595 ? Z: 19 10.752 1.647 0.289 0.711 0.944 0.500 CB 1.043 19 residues pruned to eliminate duplicates Z: 13 18.362 1.806 0.731 0.851 1.000 0.833 CA 1.255 13 residues pruned to eliminate duplicates Z: 6 7.497 1.832 0.102 0.547 1.000 0.600 O 1.586 14 residues pruned to eliminate duplicates Z: 10 6.958 1.678 0.341 0.668 0.889 0.778 CA 0.993 9 residues pruned to eliminate duplicates Z: 18 11.585 1.818 0.456 0.434 0.882 0.706 CB 1.288 18 residues pruned to eliminate duplicates Z: 12 6.698 1.370 0.506 0.580 0.909 0.818 CB 0.997 12 residues pruned to eliminate duplicates Z: 9 6.318 1.476 0.538 0.852 1.000 0.500 CB 0.728 9 residues pruned to eliminate duplicates Z: 12 11.592 1.861 0.164 0.807 0.909 0.909 N 1.358 12 residues pruned to eliminate duplicates Z: 6 3.461 1.055 0.831 0.672 1.000 0.600 CA 0.683 Z: 20 12.302 1.749 0.632 0.423 0.895 0.474 CA 1.197 17 residues pruned to eliminate duplicates Z: 11 8.119 1.594 0.402 0.569 1.000 0.800 CA 1.075 10 residues pruned to eliminate duplicates Z: 6 5.489 1.822 0.229 0.643 1.000 0.600 CA 0.959 Z: 7 2.230 1.646 0.286 0.457 1.000 0.667 CB 0.449 Z: 7 2.952 1.486 0.154 0.529 0.833 0.500 CB 0.820 Z: 10 6.706 1.589 0.538 0.574 0.778 0.667 N 1.094 10 residues pruned to eliminate duplicates Z: 8 4.506 1.658 0.235 0.467 0.857 0.857 CB 1.003 8 residues pruned to eliminate duplicates 8 1.837 1.128 0.259 0.328 0.857 0.429 CB 0.689 ? Z: 9 5.798 1.484 0.822 0.380 0.750 0.125 N 1.148 Z: 17 14.130 1.960 0.653 0.487 0.875 0.625 CB 1.263 17 residues pruned to eliminate duplicates Z: 10 13.939 1.644 0.637 0.907 1.000 0.889 CB 1.227 10 residues pruned to eliminate duplicates 7 1.795 1.164 0.081 0.313 0.833 0.167 N 0.858 ? Z: 8 2.246 1.291 0.694 0.381 0.571 0.429 N 0.771 Z: 8 2.025 1.365 0.389 0.321 0.857 0.714 CB 0.574 Z: 6 8.217 1.652 0.561 0.675 1.000 1.000 CA 1.213 Z: 8 3.721 1.613 0.383 0.507 0.714 0.286 N 0.877 Z: 10 11.896 1.620 0.591 0.860 0.889 0.778 CB 1.273 10 residues pruned to eliminate duplicates Z: 10 9.984 1.543 0.530 0.775 1.000 0.667 N 1.105 9 residues pruned to eliminate duplicates Z: 7 5.382 1.336 0.407 0.826 1.000 0.833 CA 0.882 7 residues pruned to eliminate duplicates Z: 10 11.907 1.638 0.609 0.757 1.000 0.889 CB 1.198 8 residues pruned to eliminate duplicates Z: 8 4.161 1.520 0.267 0.465 1.000 0.429 CB 0.846 8 residues pruned to eliminate duplicates Z: 6 2.598 1.139 0.699 0.515 1.000 0.600 CB 0.592 6 1.077 1.388 0.425 0.482 0.800 0.600 CB 0.310 ? 6 1.470 1.506 0.626 0.845 1.000 1.000 CB 0.199 ? Z: 12 2.591 1.310 0.788 0.344 0.727 0.364 CB 0.543 Z: 8 8.772 1.706 0.609 0.789 0.714 0.571 CB 1.312 8 residues pruned to eliminate duplicates 6 1.923 1.377 0.447 0.209 0.800 0.600 CB 0.761 ? Z: 11 5.065 1.673 0.221 0.512 0.800 0.500 CB 0.968 Z: 7 9.965 1.547 0.744 0.848 1.000 1.000 CB 1.119 7 residues pruned to eliminate duplicates Z: 7 6.272 1.619 0.256 0.814 1.000 0.667 CB 0.959 Z: 6 2.699 1.513 0.614 0.291 0.600 0.400 N 1.041 Z: 6 5.200 1.599 0.719 0.848 1.000 0.600 CB 0.628 Z: 16 8.210 1.494 0.783 0.426 0.867 0.400 CB 0.991 10 residues pruned to eliminate duplicates Z: 7 3.825 1.424 0.403 0.553 0.833 0.500 N 0.891 Z: 6 3.420 1.412 0.191 0.287 1.000 0.600 CB 1.155 8 1.164 1.094 0.393 0.071 0.714 0.429 N 0.707 ? Z: 20 8.932 1.525 0.559 0.321 0.842 0.526 CB 1.248 15 residues pruned to eliminate duplicates Z: 8 6.131 1.461 0.128 0.875 1.000 0.857 N 1.023 8 residues pruned to eliminate duplicates Z: 7 4.241 1.477 0.859 0.323 0.833 0.333 CA 0.920 6 1.629 1.477 -0.279 0.343 0.800 0.600 N 1.015 ? Z: 6 6.476 1.510 0.611 0.515 1.000 0.800 C 1.173 6 residues pruned to eliminate duplicates Z: 8 5.042 1.627 0.535 0.709 0.571 0.429 CB 1.105 8 residues pruned to eliminate duplicates Z: 9 10.145 1.407 0.616 0.869 1.000 0.625 N 1.152 9 residues pruned to eliminate duplicates Z: 8 6.569 1.573 0.205 0.772 1.000 0.857 CB 1.031 8 residues pruned to eliminate duplicates Z: 8 4.082 1.360 0.167 0.384 1.000 0.571 N 1.100 Z: 7 2.766 1.305 0.429 0.244 1.000 0.667 CB 0.815 Z: 8 4.510 1.111 0.919 0.397 1.000 0.714 N 0.891 Z: 6 3.241 1.549 0.534 0.738 0.600 0.600 CB 0.821 6 residues pruned to eliminate duplicates Z: 6 4.580 1.556 0.284 0.456 1.000 0.600 CA 1.072 Z: 8 3.750 1.415 0.059 0.463 0.857 0.429 CA 1.146 8 residues pruned to eliminate duplicates Z: 15 11.590 1.860 0.348 0.616 0.929 0.714 CB 1.192 15 residues pruned to eliminate duplicates Z: 8 3.984 1.470 0.664 0.214 0.857 0.429 CB 1.006 6 1.455 1.000 0.333 0.401 0.800 0.600 CB 0.678 ? Z: 12 2.337 1.337 0.592 0.241 0.909 0.364 CB 0.491 Z: 9 4.807 1.673 0.466 0.909 1.000 1.000 CB 0.492 9 residues pruned to eliminate duplicates Z: 16 7.556 1.766 0.237 0.474 0.867 0.667 CB 1.058 16 residues pruned to eliminate duplicates Z: 7 4.252 1.401 0.362 0.863 1.000 1.000 CB 0.667 Z: 15 5.623 1.476 0.347 0.420 0.857 0.429 CB 0.958 10 residues pruned to eliminate duplicates Z: 8 2.502 1.499 0.575 0.524 0.857 0.571 CB 0.456 8 residues pruned to eliminate duplicates Z: 16 6.834 1.405 0.734 0.687 0.867 0.467 CB 0.703 16 residues pruned to eliminate duplicates Z: 6 2.119 1.507 0.409 0.293 0.600 0.400 CB 0.938 7 1.391 1.357 0.402 0.373 0.667 0.333 CA 0.513 ? Z: 14 5.638 1.479 0.438 0.429 0.692 0.538 O 1.144 14 residues pruned to eliminate duplicates Z: 12 8.643 1.845 0.379 0.589 0.909 0.818 CB 1.035 10 residues pruned to eliminate duplicates Z: 6 2.697 1.561 0.007 0.550 1.000 0.600 CB 0.731 Z: 12 10.213 1.568 0.472 0.726 1.000 0.818 CB 1.089 12 residues pruned to eliminate duplicates Z: 6 2.133 1.685 0.011 0.244 0.800 0.400 CB 0.940 Z: 14 11.676 1.921 0.630 0.482 0.923 0.615 N 1.141 16 residues pruned to eliminate duplicates Z: 12 8.143 1.598 0.091 0.781 0.909 0.818 CB 1.209 11 residues pruned to eliminate duplicates 10 1.690 1.381 0.345 0.220 0.556 0.333 CB 0.758 ? Z: 6 2.397 1.217 0.710 0.643 0.600 0.200 CA 0.751 6 residues pruned to eliminate duplicates Z: 16 10.492 1.790 0.556 0.606 0.867 0.800 CB 1.014 16 residues pruned to eliminate duplicates Z: 17 10.991 1.687 0.429 0.596 0.938 0.562 CA 1.109 18 residues pruned to eliminate duplicates Z: 12 10.913 1.825 0.534 0.603 0.909 0.727 CA 1.173 14 residues pruned to eliminate duplicates Z: 6 2.823 1.502 0.378 0.364 0.800 0.200 CB 0.883 Z: 6 2.765 1.358 0.122 0.636 0.800 0.400 CB 0.893 Z: 7 3.292 1.711 0.226 0.488 0.833 0.500 CB 0.778 Z: 9 11.263 1.779 0.530 0.877 1.000 0.625 CA 1.062 10 residues pruned to eliminate duplicates Z: 6 3.137 1.293 0.460 0.494 0.800 0.400 CA 0.935 Z: 23 17.242 1.732 0.410 0.787 0.955 0.727 CB 1.225 23 residues pruned to eliminate duplicates Z: 16 5.726 1.426 0.671 0.407 0.600 0.400 N 1.141 27 residues pruned to eliminate duplicates Z: 10 7.166 1.555 0.255 0.694 0.889 0.667 CB 1.154 10 residues pruned to eliminate duplicates Z: 7 7.514 1.662 0.427 0.861 0.833 0.667 CB 1.141 7 residues pruned to eliminate duplicates Z: 7 2.923 1.255 0.472 0.455 1.000 0.500 N 0.677 Z: 6 2.856 1.399 0.564 0.311 0.800 0.800 N 0.900 Z: 7 4.132 1.454 0.645 0.376 1.000 0.667 CB 0.805 Using tripeptides from previous cycle as seeds Z: 17 6.262 1.660 0.213 0.345 0.750 0.312 N 1.227 17 residues pruned to eliminate duplicates Z: 19 9.101 1.714 0.441 0.397 0.778 0.500 CB 1.245 31 residues pruned to eliminate duplicates Z: 10 9.768 1.856 0.336 0.551 1.000 0.556 CB 1.249 Z: 6 2.319 1.336 0.018 0.412 0.800 0.600 C 1.045 6 residues pruned to eliminate duplicates Z: 10 5.433 1.624 0.280 0.472 0.889 0.444 CB 1.008 10 residues pruned to eliminate duplicates Z: 9 6.286 1.730 0.226 0.400 0.875 0.500 CB 1.331 9 residues pruned to eliminate duplicates Z: 10 6.172 1.652 0.422 0.426 0.778 0.444 CB 1.216 10 residues pruned to eliminate duplicates Z: 24 12.411 1.721 0.489 0.473 0.826 0.391 CB 1.257 17 residues pruned to eliminate duplicates Z: 12 7.983 1.567 0.306 0.762 0.909 0.818 CA 1.025 12 residues pruned to eliminate duplicates Z: 12 12.536 1.800 0.651 0.748 1.000 0.545 CB 1.019 12 residues pruned to eliminate duplicates Z: 24 10.577 1.575 0.451 0.540 0.826 0.391 CB 1.123 24 residues pruned to eliminate duplicates Z: 11 12.901 1.809 0.772 0.820 0.800 0.500 CB 1.206 11 residues pruned to eliminate duplicates Z: 19 11.740 1.661 0.684 0.630 0.889 0.500 CB 0.985 19 residues pruned to eliminate duplicates Z: 14 8.652 1.708 0.818 0.672 0.846 0.538 CB 0.780 14 residues pruned to eliminate duplicates Z: 17 14.964 1.867 0.558 0.614 0.875 0.562 CB 1.318 17 residues pruned to eliminate duplicates Z: 19 14.641 1.745 0.689 0.637 0.889 0.500 CB 1.158 19 residues pruned to eliminate duplicates Z: 20 17.245 1.756 0.502 0.887 0.947 0.737 CB 1.142 20 residues pruned to eliminate duplicates Z: 25 15.202 1.673 0.509 0.589 0.875 0.417 CB 1.289 25 residues pruned to eliminate duplicates Z: 21 16.926 1.794 0.586 0.803 0.950 0.600 CB 1.074 21 residues pruned to eliminate duplicates Z: 12 9.242 1.759 0.517 0.763 0.909 0.455 CB 0.909 12 residues pruned to eliminate duplicates Z: 17 6.339 1.576 0.543 0.516 0.812 0.312 CB 0.790 17 residues pruned to eliminate duplicates Z: 11 6.692 1.647 0.572 0.673 0.800 0.600 N 0.870 11 residues pruned to eliminate duplicates Z: 9 7.980 1.795 0.281 0.844 1.000 0.625 CB 0.913 9 residues pruned to eliminate duplicates Z: 12 9.192 1.732 0.523 0.635 0.909 0.364 CB 1.019 12 residues pruned to eliminate duplicates Z: 11 4.881 1.641 0.451 0.655 0.800 0.500 CB 0.702 11 residues pruned to eliminate duplicates Z: 17 8.715 1.575 0.516 0.546 0.812 0.562 CB 1.074 24 residues pruned to eliminate duplicates Z: 7 7.301 1.845 0.320 0.700 0.833 0.667 CA 1.225 7 residues pruned to eliminate duplicates Z: 8 8.261 1.715 0.295 0.824 1.000 0.714 CB 1.062 8 residues pruned to eliminate duplicates Z: 13 6.027 1.600 0.227 0.569 0.917 0.583 CB 0.904 13 residues pruned to eliminate duplicates Z: 11 8.486 1.740 0.280 0.624 1.000 0.800 CA 1.072 11 residues pruned to eliminate duplicates Z: 10 10.047 1.667 0.728 0.733 1.000 0.778 CA 0.943 10 residues pruned to eliminate duplicates Z: 18 6.550 1.583 0.304 0.457 0.765 0.706 CB 1.052 18 residues pruned to eliminate duplicates Z: 11 8.924 1.716 0.353 0.519 1.000 0.600 CA 1.192 12 residues pruned to eliminate duplicates Z: 6 3.188 1.424 0.591 0.354 1.000 0.800 CA 0.737 Z: 6 3.550 1.422 0.475 0.466 1.000 1.000 CA 0.784 Z: 7 8.364 1.598 0.666 0.674 0.833 0.500 C 1.311 7 residues pruned to eliminate duplicates Z: 9 7.079 1.468 0.755 0.491 0.875 0.375 N 1.121 9 residues pruned to eliminate duplicates Z: 11 8.481 1.609 0.247 0.708 1.000 0.900 CB 1.107 11 residues pruned to eliminate duplicates Z: 9 11.014 1.688 0.655 0.800 0.875 0.750 CB 1.225 9 residues pruned to eliminate duplicates Z: 9 8.831 1.672 0.317 0.835 0.875 0.750 CB 1.214 9 residues pruned to eliminate duplicates Z: 10 9.489 1.670 0.643 0.798 0.889 0.778 CB 0.999 10 residues pruned to eliminate duplicates Z: 9 9.167 1.643 0.537 0.837 0.875 0.500 CB 1.097 9 residues pruned to eliminate duplicates Z: 8 6.116 1.604 0.728 0.775 0.714 0.429 CB 0.916 8 residues pruned to eliminate duplicates Z: 7 3.093 1.494 0.531 0.600 0.833 0.500 CB 0.602 7 residues pruned to eliminate duplicates Z: 7 5.723 1.494 0.520 0.849 0.833 0.667 CB 0.915 7 residues pruned to eliminate duplicates Z: 8 5.024 1.671 0.031 0.429 0.857 0.571 CB 1.384 8 residues pruned to eliminate duplicates Z: 10 4.192 1.561 0.301 0.365 0.778 0.444 CB 1.022 10 residues pruned to eliminate duplicates Z: 8 6.033 1.541 0.343 0.670 0.857 0.571 CB 1.098 8 residues pruned to eliminate duplicates Z: 7 4.320 1.606 0.260 0.673 0.667 0.500 N 1.114 7 residues pruned to eliminate duplicates Z: 18 7.233 1.553 0.510 0.359 0.824 0.588 CB 1.057 20 residues pruned to eliminate duplicates Z: 6 4.516 1.510 0.104 0.455 1.000 0.800 C 1.268 6 residues pruned to eliminate duplicates Z: 9 10.118 1.751 0.679 0.609 0.875 0.500 CB 1.255 9 residues pruned to eliminate duplicates Z: 9 11.380 1.692 0.659 0.597 0.875 0.750 N 1.494 9 residues pruned to eliminate duplicates Z: 8 6.089 1.721 0.366 0.563 1.000 0.571 CB 0.921 8 residues pruned to eliminate duplicates Z: 7 4.254 1.638 0.218 0.363 0.833 0.333 N 1.210 5 residues pruned to eliminate duplicates Z: 13 14.824 1.672 0.511 0.892 1.000 0.833 N 1.217 13 residues pruned to eliminate duplicates Z: 11 8.622 1.556 0.477 0.800 0.900 0.600 N 1.015 11 residues pruned to eliminate duplicates Z: 21 12.637 1.574 0.640 0.689 0.850 0.750 CB 1.083 20 residues pruned to eliminate duplicates Z: 13 14.046 1.675 0.638 0.885 1.000 0.833 N 1.067 15 residues pruned to eliminate duplicates Z: 13 9.785 1.620 0.541 0.833 0.917 0.750 N 0.926 13 residues pruned to eliminate duplicates Z: 13 6.447 1.545 0.390 0.536 0.833 0.583 N 1.004 13 residues pruned to eliminate duplicates Z: 16 14.239 1.693 0.654 0.734 1.000 0.733 N 1.064 14 residues pruned to eliminate duplicates Z: 14 11.780 1.623 0.623 0.867 0.846 0.615 CB 1.072 14 residues pruned to eliminate duplicates Z: 15 13.227 1.679 0.545 0.813 1.000 0.786 CB 1.038 15 residues pruned to eliminate duplicates Z: 18 10.003 1.649 0.317 0.673 0.941 0.765 CB 1.012 18 residues pruned to eliminate duplicates Z: 17 12.029 1.583 0.616 0.702 0.938 0.750 CB 1.043 17 residues pruned to eliminate duplicates Z: 29 10.110 1.532 0.375 0.426 0.929 0.500 CB 1.055 36 residues pruned to eliminate duplicates Z: 6 2.506 1.165 0.412 0.563 0.800 0.600 C 0.802 6 residues pruned to eliminate duplicates Z: 12 4.110 1.560 0.389 0.357 0.636 0.182 CB 1.048 12 residues pruned to eliminate duplicates Z: 12 5.517 1.531 0.341 0.473 0.818 0.545 CB 1.017 12 residues pruned to eliminate duplicates Z: 9 4.083 1.451 0.449 0.403 0.750 0.750 CB 1.013 9 residues pruned to eliminate duplicates Z: 7 5.235 1.448 0.582 0.302 1.000 0.833 CB 1.164 7 residues pruned to eliminate duplicates Z: 17 10.203 1.415 0.755 0.424 0.938 0.562 CB 1.185 17 residues pruned to eliminate duplicates Z: 30 12.861 1.687 0.526 0.387 0.862 0.414 CB 1.214 26 residues pruned to eliminate duplicates Z: 6 5.689 1.600 0.215 0.637 1.000 0.600 CB 1.151 6 residues pruned to eliminate duplicates Z: 24 13.610 1.772 0.547 0.366 0.913 0.565 CA 1.309 21 residues pruned to eliminate duplicates Z: 6 7.303 1.784 0.399 0.575 1.000 0.600 CB 1.217 6 residues pruned to eliminate duplicates Z: 33 13.646 1.725 0.451 0.362 0.875 0.438 CB 1.278 35 residues pruned to eliminate duplicates Z: 7 2.969 1.288 0.427 0.447 0.833 0.500 CB 0.836 7 residues pruned to eliminate duplicates Z: 21 15.118 1.864 0.454 0.449 0.950 0.500 CA 1.383 38 residues pruned to eliminate duplicates Z: 7 5.987 1.986 0.268 0.474 0.833 0.333 CA 1.197 7 residues pruned to eliminate duplicates Z: 18 10.201 1.869 0.430 0.400 0.824 0.471 N 1.248 18 residues pruned to eliminate duplicates Z: 23 13.862 1.856 0.472 0.457 0.864 0.545 N 1.308 22 residues pruned to eliminate duplicates Z: 7 5.370 1.823 0.478 0.351 0.667 0.333 CA 1.434 7 residues pruned to eliminate duplicates Z: 14 13.182 1.855 0.602 0.455 0.923 0.692 CA 1.395 14 residues pruned to eliminate duplicates Z: 31 12.281 1.711 0.440 0.328 0.900 0.433 CB 1.221 31 residues pruned to eliminate duplicates Z: 17 13.496 1.911 0.576 0.434 0.875 0.625 N 1.371 17 residues pruned to eliminate duplicates Z: 17 15.170 1.897 0.576 0.485 0.938 0.625 N 1.373 17 residues pruned to eliminate duplicates Z: 8 5.786 1.511 0.787 0.458 0.857 0.286 CB 0.986 7 residues pruned to eliminate duplicates Z: 9 5.847 1.644 0.051 0.753 0.875 0.625 CB 1.091 9 residues pruned to eliminate duplicates Z: 8 5.893 1.649 0.326 0.551 0.857 0.571 CB 1.131 8 residues pruned to eliminate duplicates Z: 13 11.684 1.679 0.395 0.730 1.000 0.917 CB 1.171 12 residues pruned to eliminate duplicates Z: 10 10.448 1.526 0.420 0.882 1.000 0.778 N 1.163 10 residues pruned to eliminate duplicates Z: 8 6.839 1.557 0.603 0.593 1.000 0.571 CB 0.948 8 residues pruned to eliminate duplicates Z: 8 6.737 1.627 0.485 0.897 0.857 0.857 CB 0.880 9 residues pruned to eliminate duplicates Z: 8 5.808 1.645 0.283 0.809 0.857 0.571 CB 0.927 8 residues pruned to eliminate duplicates Z: 9 8.157 1.629 0.710 0.740 0.875 0.750 CB 0.954 7 residues pruned to eliminate duplicates Z: 12 12.718 1.715 0.646 0.829 1.000 0.818 CB 1.023 13 residues pruned to eliminate duplicates Z: 6 4.825 1.511 0.431 0.324 1.000 0.600 CA 1.211 Z: 6 3.361 1.443 0.407 0.363 0.800 0.400 CA 1.072 6 residues pruned to eliminate duplicates Z: 9 16.763 2.083 0.541 0.798 1.000 0.750 N 1.423 10 residues pruned to eliminate duplicates Z: 12 12.271 1.896 0.437 0.731 0.909 0.909 CB 1.214 11 residues pruned to eliminate duplicates Z: 11 16.800 1.973 0.407 0.794 1.000 0.800 N 1.478 11 residues pruned to eliminate duplicates Z: 12 10.687 1.882 0.424 0.623 0.818 0.636 N 1.309 12 residues pruned to eliminate duplicates Z: 12 9.752 1.872 0.203 0.685 0.909 0.727 CB 1.212 12 residues pruned to eliminate duplicates Z: 21 15.254 1.845 0.436 0.570 0.900 0.450 CB 1.337 21 residues pruned to eliminate duplicates Z: 10 9.472 1.947 0.659 0.731 0.667 0.444 N 1.191 10 residues pruned to eliminate duplicates Z: 12 13.653 1.947 0.478 0.735 1.000 0.727 N 1.158 12 residues pruned to eliminate duplicates Z: 28 17.010 1.824 0.423 0.600 0.926 0.630 CB 1.238 22 residues pruned to eliminate duplicates Z: 22 21.941 1.878 0.433 0.773 1.000 0.762 CB 1.398 28 residues pruned to eliminate duplicates Z: 23 17.097 1.799 0.313 0.782 0.909 0.682 CB 1.324 23 residues pruned to eliminate duplicates Z: 28 17.115 1.821 0.580 0.562 0.815 0.667 CB 1.323 28 residues pruned to eliminate duplicates Z: 11 5.388 1.721 0.390 0.296 0.800 0.300 CB 1.119 11 residues pruned to eliminate duplicates Z: 14 13.153 1.783 0.725 0.420 0.923 0.538 CA 1.396 9 residues pruned to eliminate duplicates Z: 23 20.042 1.802 0.511 0.771 0.955 0.682 N 1.294 23 residues pruned to eliminate duplicates Z: 17 11.744 1.717 0.683 0.445 0.875 0.375 CB 1.228 17 residues pruned to eliminate duplicates Z: 19 16.791 1.713 0.641 0.712 0.889 0.556 CB 1.307 19 residues pruned to eliminate duplicates Z: 20 10.519 1.775 0.607 0.383 0.737 0.474 CB 1.301 19 residues pruned to eliminate duplicates Z: 19 17.102 1.917 0.560 0.623 0.833 0.500 CB 1.441 19 residues pruned to eliminate duplicates Z: 26 16.669 1.820 0.579 0.462 0.920 0.560 CB 1.310 26 residues pruned to eliminate duplicates Z: 28 12.240 1.700 0.683 0.315 0.704 0.333 N 1.435 22 residues pruned to eliminate duplicates Z: 6 6.317 1.741 0.717 0.430 0.800 0.800 CA 1.270 6 residues pruned to eliminate duplicates Z: 6 4.502 1.707 0.387 0.232 1.000 0.400 CA 1.162 6 residues pruned to eliminate duplicates Z: 11 4.536 1.703 0.275 0.210 0.900 0.500 CB 1.033 11 residues pruned to eliminate duplicates Z: 20 5.186 1.343 0.323 0.338 0.789 0.474 CB 1.012 20 residues pruned to eliminate duplicates Z: 14 8.751 1.561 0.111 0.739 0.923 0.769 CB 1.223 14 residues pruned to eliminate duplicates Z: 16 8.842 1.457 0.370 0.604 1.000 0.600 N 1.036 16 residues pruned to eliminate duplicates Z: 14 12.774 1.653 0.428 0.696 1.000 0.846 CB 1.254 14 residues pruned to eliminate duplicates Z: 7 3.808 1.474 0.513 0.499 0.833 0.500 CB 0.838 7 residues pruned to eliminate duplicates Z: 6 3.934 1.619 0.507 0.453 0.800 0.400 N 0.946 6 residues pruned to eliminate duplicates Z: 10 4.011 1.391 0.375 0.435 0.667 0.444 N 1.121 9 residues pruned to eliminate duplicates Z: 11 14.311 1.692 0.417 0.893 1.000 0.800 N 1.355 11 residues pruned to eliminate duplicates Z: 16 11.545 1.577 0.409 0.671 1.000 0.733 N 1.146 14 residues pruned to eliminate duplicates Z: 12 10.781 1.601 0.316 0.791 0.909 0.818 CB 1.315 12 residues pruned to eliminate duplicates Z: 12 10.750 1.726 0.384 0.685 0.909 0.636 N 1.260 12 residues pruned to eliminate duplicates Z: 15 11.265 1.602 0.410 0.703 0.929 0.714 N 1.192 15 residues pruned to eliminate duplicates Z: 11 14.016 1.685 0.617 0.794 1.000 0.600 CB 1.258 9 residues pruned to eliminate duplicates Z: 12 11.827 1.551 0.520 0.799 0.909 0.636 CA 1.281 13 residues pruned to eliminate duplicates Z: 11 18.174 1.672 0.838 0.893 1.000 0.800 N 1.343 16 residues pruned to eliminate duplicates Z: 6 4.419 1.477 0.903 0.374 1.000 1.000 CA 0.804 6 residues pruned to eliminate duplicates Z: 7 6.492 1.829 0.822 0.405 1.000 0.333 CA 0.879 7 residues pruned to eliminate duplicates Z: 7 4.399 1.537 0.532 0.397 0.833 0.333 CB 1.020 7 residues pruned to eliminate duplicates Z: 15 9.488 1.817 0.855 0.266 0.786 0.500 CA 1.250 15 residues pruned to eliminate duplicates Z: 12 15.895 1.800 0.822 0.660 1.000 0.818 CA 1.260 12 residues pruned to eliminate duplicates Z: 6 3.117 1.676 0.400 0.100 0.800 0.400 CA 1.237 6 residues pruned to eliminate duplicates Z: 21 11.792 1.786 0.647 0.439 0.850 0.700 CB 1.123 18 residues pruned to eliminate duplicates Z: 10 3.585 1.445 0.491 0.638 0.889 0.889 CB 0.548 10 residues pruned to eliminate duplicates Z: 13 9.192 1.661 0.480 0.625 0.917 0.750 CB 1.046 13 residues pruned to eliminate duplicates Z: 10 7.159 1.602 0.534 0.542 0.889 0.556 CB 1.048 10 residues pruned to eliminate duplicates Z: 8 3.331 1.528 -0.030 0.596 0.857 0.714 CB 0.904 8 residues pruned to eliminate duplicates Z: 13 11.406 1.675 0.676 0.786 1.000 0.750 CB 0.912 13 residues pruned to eliminate duplicates Z: 10 13.835 1.725 0.754 0.733 1.000 0.667 CB 1.236 10 residues pruned to eliminate duplicates Z: 14 10.627 1.681 0.543 0.577 0.846 0.538 CA 1.246 14 residues pruned to eliminate duplicates Z: 11 12.725 1.794 0.824 0.741 1.000 0.400 CB 0.991 11 residues pruned to eliminate duplicates Z: 10 14.908 1.870 0.787 0.832 1.000 0.444 CB 1.116 10 residues pruned to eliminate duplicates Z: 11 13.067 1.824 0.782 0.709 0.900 0.400 CB 1.168 11 residues pruned to eliminate duplicates Z: 10 10.132 1.681 0.713 0.687 0.889 0.333 CB 1.112 10 residues pruned to eliminate duplicates Z: 8 10.853 1.826 0.961 0.868 0.714 0.714 CB 1.173 8 residues pruned to eliminate duplicates Z: 14 12.571 1.649 1.014 0.652 0.923 0.077 CB 0.988 10 residues pruned to eliminate duplicates Z: 14 14.583 1.742 0.874 0.709 0.923 0.538 CB 1.110 17 residues pruned to eliminate duplicates Z: 11 11.013 1.687 0.479 0.755 1.000 0.700 CB 1.113 11 residues pruned to eliminate duplicates Z: 27 13.285 1.703 0.272 0.631 1.000 0.692 CB 1.064 25 residues pruned to eliminate duplicates Z: 12 7.640 1.711 0.425 0.746 0.818 0.636 CB 0.927 12 residues pruned to eliminate duplicates Z: 11 9.957 1.761 0.712 0.748 1.000 0.600 CB 0.837 11 residues pruned to eliminate duplicates Z: 16 12.169 1.688 0.917 0.590 0.800 0.400 CB 1.114 16 residues pruned to eliminate duplicates Z: 17 5.778 1.587 0.433 0.514 0.812 0.625 CB 0.771 17 residues pruned to eliminate duplicates Z: 11 8.507 1.767 0.763 0.646 0.800 0.400 CB 0.942 11 residues pruned to eliminate duplicates Z: 19 11.155 1.767 0.154 0.576 0.944 0.500 CA 1.269 19 residues pruned to eliminate duplicates Z: 8 6.646 1.750 0.524 0.635 0.857 0.571 CB 0.968 8 residues pruned to eliminate duplicates Z: 8 8.471 1.752 0.663 0.625 1.000 0.429 CB 0.977 8 residues pruned to eliminate duplicates Z: 25 10.405 1.713 0.510 0.451 0.833 0.542 CB 1.037 25 residues pruned to eliminate duplicates Z: 16 9.097 1.779 0.218 0.509 0.933 0.600 CB 1.150 16 residues pruned to eliminate duplicates Z: 17 8.456 1.643 0.180 0.453 0.938 0.562 CA 1.219 17 residues pruned to eliminate duplicates Z: 15 8.186 1.655 0.471 0.515 0.929 0.500 CB 0.954 15 residues pruned to eliminate duplicates Z: 7 7.946 1.852 0.445 0.638 0.833 0.167 CB 1.278 7 residues pruned to eliminate duplicates Z: 9 7.197 1.786 0.368 0.398 0.875 0.500 N 1.325 9 residues pruned to eliminate duplicates Z: 10 8.957 1.694 0.465 0.445 1.000 0.667 CA 1.273 10 residues pruned to eliminate duplicates Z: 12 16.240 1.874 0.379 0.803 1.000 1.000 CA 1.455 12 residues pruned to eliminate duplicates Z: 10 17.259 2.001 0.604 0.855 1.000 0.667 CB 1.322 10 residues pruned to eliminate duplicates Z: 12 17.706 1.848 0.814 0.752 0.909 0.545 CB 1.399 10 residues pruned to eliminate duplicates Z: 11 15.875 1.849 0.836 0.892 0.900 0.800 CB 1.180 13 residues pruned to eliminate duplicates Z: 11 13.289 1.883 0.541 0.824 0.900 0.800 CB 1.216 11 residues pruned to eliminate duplicates Z: 7 4.302 1.670 0.729 0.248 0.833 0.500 CB 0.976 3 residues pruned to eliminate duplicates Z: 11 16.270 1.800 0.641 0.885 1.000 0.900 CA 1.257 11 residues pruned to eliminate duplicates Z: 21 14.675 1.776 0.423 0.662 0.950 0.750 CB 1.176 21 residues pruned to eliminate duplicates Z: 22 12.722 1.793 0.384 0.544 0.905 0.762 CB 1.185 22 residues pruned to eliminate duplicates Z: 12 4.709 1.559 0.379 0.526 0.636 0.364 CB 1.012 8 residues pruned to eliminate duplicates Z: 10 6.270 1.476 0.140 0.722 1.000 0.444 CB 1.016 10 residues pruned to eliminate duplicates Z: 8 3.302 1.513 0.149 0.409 0.857 0.429 CB 0.922 8 residues pruned to eliminate duplicates Z: 28 10.464 1.577 0.255 0.505 0.815 0.593 CB 1.242 29 residues pruned to eliminate duplicates Z: 7 4.859 1.570 0.049 0.510 1.000 0.667 CB 1.192 7 residues pruned to eliminate duplicates Z: 18 9.970 1.590 0.301 0.602 1.000 0.765 CB 1.061 17 residues pruned to eliminate duplicates Z: 9 9.181 1.593 0.508 0.684 1.000 0.500 N 1.141 9 residues pruned to eliminate duplicates Z: 21 7.908 1.670 0.215 0.367 0.850 0.500 CB 1.183 20 residues pruned to eliminate duplicates Z: 7 5.164 1.618 0.365 0.708 1.000 0.500 CA 0.790 7 residues pruned to eliminate duplicates Z: 8 9.760 1.746 0.559 0.713 1.000 0.571 CB 1.117 8 residues pruned to eliminate duplicates Z: 19 8.169 1.609 0.255 0.492 0.944 0.611 CB 1.018 19 residues pruned to eliminate duplicates Z: 12 7.136 1.687 0.472 0.398 0.818 0.545 N 1.178 12 residues pruned to eliminate duplicates Z: 23 8.855 1.630 0.452 0.373 0.818 0.636 CB 1.116 23 residues pruned to eliminate duplicates Z: 18 7.743 1.636 0.277 0.416 0.882 0.588 CB 1.111 18 residues pruned to eliminate duplicates Z: 20 8.650 1.671 0.291 0.446 0.895 0.632 CB 1.087 20 residues pruned to eliminate duplicates Z: 9 4.758 1.677 0.482 0.424 0.750 0.375 CB 0.976 9 residues pruned to eliminate duplicates Z: 23 7.430 1.596 0.375 0.399 0.818 0.409 CB 0.981 23 residues pruned to eliminate duplicates 8 1.917 1.426 0.402 0.327 0.571 0.286 CB 0.767 ? Z: 15 8.237 1.757 0.425 0.564 0.929 0.643 CB 0.890 15 residues pruned to eliminate duplicates Z: 23 12.903 1.726 0.448 0.548 0.955 0.727 CB 1.101 18 residues pruned to eliminate duplicates Z: 10 10.492 1.708 0.393 0.697 1.000 0.778 CA 1.228 10 residues pruned to eliminate duplicates Z: 26 12.039 1.707 0.461 0.515 0.880 0.640 CB 1.081 26 residues pruned to eliminate duplicates Z: 16 7.374 1.788 0.445 0.351 0.867 0.533 CB 0.999 16 residues pruned to eliminate duplicates Z: 19 10.790 1.698 0.420 0.605 0.889 0.778 CA 1.074 19 residues pruned to eliminate duplicates Z: 12 10.043 1.793 0.291 0.554 1.000 0.727 CB 1.242 12 residues pruned to eliminate duplicates Z: 13 11.085 1.806 0.494 0.599 1.000 0.667 CB 1.079 13 residues pruned to eliminate duplicates Z: 15 9.343 1.733 0.585 0.547 0.929 0.714 CB 0.935 15 residues pruned to eliminate duplicates Z: 11 6.227 1.858 0.356 0.444 0.800 0.500 CB 1.035 11 residues pruned to eliminate duplicates Z: 17 9.494 1.724 0.349 0.496 0.938 0.625 CB 1.093 17 residues pruned to eliminate duplicates Z: 15 9.182 1.681 0.580 0.418 1.000 0.500 CB 1.006 15 residues pruned to eliminate duplicates Z: 39 12.132 1.652 0.427 0.382 0.816 0.526 CB 1.161 39 residues pruned to eliminate duplicates Z: 16 10.780 1.683 0.524 0.528 0.867 0.600 CB 1.218 16 residues pruned to eliminate duplicates Z: 15 12.299 1.703 0.781 0.560 0.929 0.786 CB 1.101 18 residues pruned to eliminate duplicates Z: 7 3.180 1.181 0.719 0.374 0.833 0.167 CB 0.878 Z: 7 4.336 1.526 0.248 0.342 1.000 0.667 CA 1.104 11 residues pruned to eliminate duplicates Z: 6 3.711 1.581 0.165 0.481 1.000 0.800 CA 0.918 6 residues pruned to eliminate duplicates Z: 6 2.251 1.465 0.455 0.269 0.600 0.200 CA 1.023 6 residues pruned to eliminate duplicates Z: 13 15.505 1.975 0.558 0.719 0.833 0.750 CB 1.431 13 residues pruned to eliminate duplicates Z: 15 13.914 1.911 0.423 0.658 0.857 0.643 CB 1.378 14 residues pruned to eliminate duplicates Z: 6 10.556 1.706 1.122 0.476 1.000 0.600 CA 1.336 Z: 7 2.019 1.161 0.581 0.311 0.833 0.500 N 0.664 7 residues pruned to eliminate duplicates Z: 13 16.518 1.998 0.681 0.722 0.833 0.750 CB 1.395 19 residues pruned to eliminate duplicates Z: 15 15.531 1.931 0.419 0.694 0.929 0.643 CB 1.366 15 residues pruned to eliminate duplicates Z: 13 18.188 1.990 0.557 0.774 0.917 0.750 CB 1.451 14 residues pruned to eliminate duplicates Z: 8 7.193 1.680 0.267 0.773 0.857 0.571 N 1.171 Z: 8 12.387 1.641 0.500 0.868 1.000 0.714 CB 1.390 16 residues pruned to eliminate duplicates Z: 8 11.307 1.586 0.595 0.834 1.000 0.714 CB 1.266 6 residues pruned to eliminate duplicates Z: 7 6.672 1.696 0.248 0.812 0.833 0.833 CB 1.176 7 residues pruned to eliminate duplicates Z: 32 11.617 1.696 0.320 0.435 0.806 0.548 CB 1.236 35 residues pruned to eliminate duplicates Z: 12 7.210 1.614 0.810 0.695 0.818 0.636 CB 0.761 12 residues pruned to eliminate duplicates Z: 8 4.099 1.679 0.396 0.382 0.714 0.143 N 1.049 8 residues pruned to eliminate duplicates Z: 48 19.761 1.728 0.483 0.534 0.936 0.447 CB 1.162 47 residues pruned to eliminate duplicates Z: 17 8.496 1.642 0.426 0.749 0.812 0.500 CB 0.894 18 residues pruned to eliminate duplicates Z: 14 8.881 1.693 0.164 0.745 0.923 0.538 CB 1.087 14 residues pruned to eliminate duplicates Z: 16 4.153 1.611 0.212 0.286 0.800 0.133 CB 0.873 16 residues pruned to eliminate duplicates Z: 28 9.201 1.689 0.242 0.512 0.815 0.407 CB 1.024 28 residues pruned to eliminate duplicates Z: 10 3.775 1.579 0.378 0.342 0.667 0.000 N 1.031 10 residues pruned to eliminate duplicates Z: 10 3.018 1.590 0.525 0.336 0.667 0.333 CB 0.744 10 residues pruned to eliminate duplicates 7 1.665 1.449 0.026 0.220 0.667 0.167 CB 0.953 ? Z: 20 9.997 1.795 0.434 0.408 0.842 0.632 CB 1.165 20 residues pruned to eliminate duplicates Z: 20 12.211 1.799 0.365 0.485 0.895 0.474 CB 1.295 20 residues pruned to eliminate duplicates Z: 21 12.032 1.744 0.368 0.434 0.900 0.400 CB 1.341 21 residues pruned to eliminate duplicates Z: 20 13.217 1.822 0.359 0.489 0.947 0.579 CB 1.308 20 residues pruned to eliminate duplicates Z: 18 8.745 1.746 0.188 0.443 0.824 0.588 CB 1.317 18 residues pruned to eliminate duplicates Z: 14 7.318 1.720 0.325 0.469 0.769 0.615 CB 1.195 14 residues pruned to eliminate duplicates Z: 22 8.329 1.720 0.351 0.410 0.667 0.476 CB 1.290 22 residues pruned to eliminate duplicates Z: 20 11.734 1.784 0.617 0.455 0.842 0.421 CB 1.161 20 residues pruned to eliminate duplicates Z: 13 12.246 1.796 0.637 0.636 0.917 0.667 CB 1.155 13 residues pruned to eliminate duplicates Z: 18 9.661 1.675 0.581 0.439 0.824 0.412 CB 1.145 18 residues pruned to eliminate duplicates Z: 13 11.287 1.807 0.387 0.580 0.917 0.583 CB 1.313 13 residues pruned to eliminate duplicates Z: 37 18.629 1.818 0.551 0.543 0.889 0.472 CB 1.188 37 residues pruned to eliminate duplicates Z: 32 10.920 1.673 0.513 0.419 0.774 0.419 CB 1.089 32 residues pruned to eliminate duplicates Z: 24 10.352 1.713 0.495 0.371 0.783 0.348 CB 1.237 24 residues pruned to eliminate duplicates Z: 36 14.679 1.767 0.422 0.449 0.829 0.457 CB 1.256 36 residues pruned to eliminate duplicates Z: 25 22.450 1.852 0.654 0.592 1.000 0.583 CB 1.370 25 residues pruned to eliminate duplicates Z: 40 16.542 1.792 0.489 0.520 0.846 0.590 CB 1.151 40 residues pruned to eliminate duplicates Z: 38 18.070 1.815 0.498 0.534 0.892 0.541 CB 1.185 38 residues pruned to eliminate duplicates Z: 34 11.888 1.757 0.380 0.435 0.848 0.485 CB 1.076 34 residues pruned to eliminate duplicates Z: 19 10.992 1.781 0.502 0.420 0.889 0.500 CB 1.185 19 residues pruned to eliminate duplicates Z: 19 11.858 1.783 0.308 0.546 0.944 0.667 CB 1.213 19 residues pruned to eliminate duplicates Z: 16 10.815 1.873 0.416 0.590 0.867 0.733 CB 1.115 16 residues pruned to eliminate duplicates Z: 18 11.115 1.802 0.375 0.563 0.941 0.647 CB 1.088 18 residues pruned to eliminate duplicates Z: 32 15.475 1.791 0.540 0.478 0.903 0.419 CB 1.141 32 residues pruned to eliminate duplicates Z: 15 11.383 1.868 0.314 0.578 0.929 0.786 CB 1.238 15 residues pruned to eliminate duplicates Z: 16 11.258 1.841 0.494 0.548 0.933 0.667 CB 1.081 16 residues pruned to eliminate duplicates Z: 26 11.452 1.736 0.461 0.413 0.800 0.560 CB 1.236 26 residues pruned to eliminate duplicates Z: 9 3.769 1.433 0.486 0.260 0.750 0.250 N 1.099 Z: 8 4.513 1.120 0.717 0.461 1.000 0.571 CB 0.922 6 residues pruned to eliminate duplicates Z: 6 2.109 1.155 0.499 0.402 0.800 0.800 CB 0.755 6 residues pruned to eliminate duplicates Z: 8 4.396 1.454 0.578 0.301 0.857 0.286 N 1.055 8 residues pruned to eliminate duplicates Z: 14 7.404 1.556 0.561 0.378 0.692 0.538 CA 1.391 15 residues pruned to eliminate duplicates Z: 6 4.140 1.412 0.198 0.426 1.000 1.000 O 1.183 6 residues pruned to eliminate duplicates Z: 27 26.273 1.989 0.597 0.660 0.846 0.654 N 1.653 27 residues pruned to eliminate duplicates Z: 20 19.677 1.921 0.670 0.598 0.947 0.579 N 1.353 20 residues pruned to eliminate duplicates Z: 42 23.796 1.764 0.578 0.542 0.902 0.610 CB 1.420 44 residues pruned to eliminate duplicates Z: 16 19.050 1.884 0.764 0.654 0.933 0.600 N 1.375 16 residues pruned to eliminate duplicates Z: 28 18.334 1.905 0.472 0.556 0.852 0.630 N 1.398 28 residues pruned to eliminate duplicates Z: 13 20.479 1.996 0.668 0.749 1.000 0.583 N 1.422 13 residues pruned to eliminate duplicates Z: 31 28.382 1.935 0.700 0.621 0.900 0.533 CB 1.561 32 residues pruned to eliminate duplicates Z: 13 19.210 2.057 0.741 0.670 0.917 0.417 N 1.444 13 residues pruned to eliminate duplicates Z: 36 23.133 1.877 0.558 0.587 0.857 0.629 CB 1.435 36 residues pruned to eliminate duplicates Z: 26 26.510 1.968 0.617 0.628 0.920 0.600 N 1.606 26 residues pruned to eliminate duplicates Z: 14 20.223 2.065 0.750 0.684 0.846 0.692 N 1.549 14 residues pruned to eliminate duplicates Z: 27 26.644 1.989 0.512 0.647 0.923 0.731 CB 1.641 25 residues pruned to eliminate duplicates Z: 15 18.459 1.931 0.685 0.641 0.857 0.571 N 1.550 15 residues pruned to eliminate duplicates Z: 35 21.093 1.813 0.564 0.505 0.853 0.471 N 1.488 35 residues pruned to eliminate duplicates Z: 33 19.602 1.874 0.423 0.507 0.844 0.562 N 1.530 27 residues pruned to eliminate duplicates Z: 14 20.626 2.059 0.725 0.654 0.923 0.538 N 1.512 14 residues pruned to eliminate duplicates Z: 32 23.646 1.954 0.538 0.588 0.903 0.548 CB 1.438 32 residues pruned to eliminate duplicates Z: 30 24.033 1.876 0.607 0.620 0.897 0.621 CB 1.474 30 residues pruned to eliminate duplicates Z: 15 7.176 1.612 0.516 0.586 0.857 0.571 CB 0.843 22 residues pruned to eliminate duplicates Z: 9 6.061 1.735 0.445 0.551 0.875 0.375 CB 0.929 9 residues pruned to eliminate duplicates Z: 26 5.256 1.480 0.509 0.268 0.680 0.400 CB 0.901 26 residues pruned to eliminate duplicates Z: 12 6.258 1.564 0.339 0.643 0.818 0.545 CA 0.964 12 residues pruned to eliminate duplicates Z: 25 7.024 1.570 0.251 0.374 0.833 0.500 CB 1.002 25 residues pruned to eliminate duplicates Z: 8 3.047 1.524 0.113 0.602 0.857 0.571 CA 0.719 8 residues pruned to eliminate duplicates Z: 27 16.492 1.749 0.676 0.517 0.808 0.462 CB 1.343 27 residues pruned to eliminate duplicates 7 1.240 1.309 0.471 0.095 0.500 0.167 CA 0.883 ? Z: 8 5.731 1.676 0.180 0.451 0.857 0.714 CB 1.344 6 residues pruned to eliminate duplicates Z: 12 11.768 1.697 0.522 0.789 1.000 0.636 CB 1.065 12 residues pruned to eliminate duplicates Z: 7 5.739 1.683 0.067 0.541 1.000 0.667 CB 1.254 7 residues pruned to eliminate duplicates Z: 14 6.007 1.532 0.431 0.324 0.846 0.385 N 1.090 14 residues pruned to eliminate duplicates Z: 10 5.433 1.561 0.373 0.438 0.889 0.111 CB 1.013 10 residues pruned to eliminate duplicates Z: 8 7.810 1.638 0.476 0.815 1.000 0.429 N 0.928 8 residues pruned to eliminate duplicates Z: 12 10.243 1.613 0.389 0.666 1.000 0.818 CB 1.183 12 residues pruned to eliminate duplicates Z: 20 13.503 1.690 0.501 0.618 1.000 0.737 CB 1.092 27 residues pruned to eliminate duplicates Z: 9 10.672 1.722 0.754 0.827 0.875 0.125 CB 1.076 9 residues pruned to eliminate duplicates Z: 6 4.086 1.598 0.539 0.341 1.000 0.400 CB 0.883 6 residues pruned to eliminate duplicates Z: 10 3.086 1.578 0.597 0.403 0.667 0.444 CB 0.678 10 residues pruned to eliminate duplicates Z: 18 7.299 1.587 0.293 0.432 0.941 0.529 CB 0.984 18 residues pruned to eliminate duplicates Z: 10 6.966 1.801 0.197 0.484 0.889 0.444 CA 1.232 10 residues pruned to eliminate duplicates Z: 31 11.988 1.632 0.447 0.588 0.800 0.433 CB 1.065 31 residues pruned to eliminate duplicates Z: 7 4.574 1.775 0.126 0.541 1.000 0.500 CA 0.897 7 residues pruned to eliminate duplicates Z: 6 5.651 1.744 0.321 0.588 1.000 0.600 CA 1.008 6 residues pruned to eliminate duplicates Z: 21 9.077 1.639 0.340 0.568 0.950 0.550 CB 0.911 21 residues pruned to eliminate duplicates Z: 7 5.584 1.731 0.230 0.611 1.000 1.000 CA 0.964 7 residues pruned to eliminate duplicates Z: 15 7.870 1.756 0.093 0.590 0.929 0.429 CB 1.083 15 residues pruned to eliminate duplicates Z: 11 9.346 1.772 0.303 0.690 1.000 0.600 CB 1.076 11 residues pruned to eliminate duplicates Z: 14 6.862 1.712 0.215 0.543 0.769 0.308 CB 1.141 14 residues pruned to eliminate duplicates Z: 9 3.695 1.386 0.460 0.654 0.875 0.375 CA 0.640 9 residues pruned to eliminate duplicates Z: 10 5.610 1.645 0.246 0.487 0.778 0.444 CA 1.189 10 residues pruned to eliminate duplicates Z: 16 10.199 1.708 0.284 0.606 0.933 0.600 CA 1.164 16 residues pruned to eliminate duplicates Z: 31 12.647 1.687 0.231 0.627 0.867 0.567 CB 1.139 31 residues pruned to eliminate duplicates Z: 23 6.310 1.581 0.547 0.434 0.636 0.545 CB 0.925 23 residues pruned to eliminate duplicates Z: 27 13.826 1.674 0.438 0.567 0.885 0.577 CA 1.193 27 residues pruned to eliminate duplicates Z: 36 17.175 1.766 0.403 0.561 0.943 0.514 CB 1.171 42 residues pruned to eliminate duplicates Z: 6 2.807 1.461 0.562 0.365 0.800 0.600 CA 0.794 6 residues pruned to eliminate duplicates Z: 36 17.637 1.770 0.335 0.556 0.914 0.686 CB 1.307 36 residues pruned to eliminate duplicates Z: 6 3.817 1.471 0.652 0.146 1.000 0.400 CB 1.086 Z: 7 4.966 1.491 0.413 0.402 1.000 0.500 CA 1.067 7 residues pruned to eliminate duplicates Z: 8 8.760 1.751 0.466 0.491 1.000 0.571 CA 1.301 8 residues pruned to eliminate duplicates Z: 30 9.677 1.595 0.371 0.414 0.828 0.483 CB 1.087 36 residues pruned to eliminate duplicates Z: 19 10.064 1.801 0.447 0.402 0.833 0.722 CA 1.211 19 residues pruned to eliminate duplicates Z: 42 23.169 1.792 0.466 0.654 0.927 0.659 CB 1.288 42 residues pruned to eliminate duplicates Z: 12 12.045 1.944 0.446 0.432 0.909 0.636 CB 1.525 12 residues pruned to eliminate duplicates Z: 24 11.355 1.558 0.503 0.573 0.913 0.478 CB 1.032 14 residues pruned to eliminate duplicates Z: 11 16.446 1.757 0.819 0.906 1.000 0.900 CB 1.157 11 residues pruned to eliminate duplicates Z: 11 14.236 1.751 0.495 0.925 1.000 1.000 CB 1.206 11 residues pruned to eliminate duplicates Z: 13 10.572 1.659 0.300 0.767 1.000 0.917 CB 1.117 13 residues pruned to eliminate duplicates Z: 14 11.834 1.691 0.571 0.669 0.846 0.538 CB 1.249 14 residues pruned to eliminate duplicates Z: 14 12.077 1.678 0.545 0.688 0.923 0.538 CB 1.178 14 residues pruned to eliminate duplicates Z: 14 11.616 1.712 0.407 0.758 0.923 0.692 CB 1.151 14 residues pruned to eliminate duplicates Z: 16 8.054 1.620 0.428 0.645 0.867 0.667 CB 0.906 16 residues pruned to eliminate duplicates Z: 26 13.837 1.820 0.521 0.373 0.880 0.600 CB 1.301 23 residues pruned to eliminate duplicates Z: 7 4.534 1.591 0.939 0.512 1.000 0.500 N 0.593 7 residues pruned to eliminate duplicates Z: 13 6.781 1.842 0.692 0.241 0.833 0.417 CB 1.018 13 residues pruned to eliminate duplicates Z: 8 3.920 1.705 0.495 0.305 0.714 0.571 CB 1.011 8 residues pruned to eliminate duplicates Z: 22 15.710 1.950 0.552 0.436 0.952 0.667 CB 1.271 25 residues pruned to eliminate duplicates Z: 6 3.710 1.460 0.602 0.265 0.800 0.400 CA 1.159 Z: 6 3.495 1.409 0.513 0.466 0.800 0.800 CB 0.949 12 residues pruned to eliminate duplicates Z: 22 13.652 1.884 0.343 0.508 0.952 0.619 CB 1.227 22 residues pruned to eliminate duplicates Z: 28 19.475 1.860 0.485 0.535 0.963 0.778 CB 1.362 28 residues pruned to eliminate duplicates Z: 35 19.723 1.836 0.435 0.589 0.882 0.618 CB 1.337 35 residues pruned to eliminate duplicates Z: 15 10.372 1.955 0.290 0.445 0.929 0.643 CB 1.252 15 residues pruned to eliminate duplicates Z: 21 8.956 1.857 0.304 0.295 0.800 0.600 CB 1.301 21 residues pruned to eliminate duplicates Z: 10 6.738 1.734 0.331 0.484 0.889 0.778 CA 1.113 10 residues pruned to eliminate duplicates Z: 35 19.462 1.863 0.395 0.517 0.941 0.706 CB 1.342 35 residues pruned to eliminate duplicates Z: 18 14.332 1.754 0.429 0.774 0.824 0.765 CA 1.321 18 residues pruned to eliminate duplicates Z: 15 18.515 1.804 0.553 0.862 1.000 0.929 CA 1.297 15 residues pruned to eliminate duplicates Z: 31 19.470 1.849 0.438 0.612 0.967 0.800 CB 1.244 31 residues pruned to eliminate duplicates Z: 17 15.480 1.761 0.255 0.759 1.000 0.875 CA 1.391 17 residues pruned to eliminate duplicates Z: 25 16.862 1.753 0.480 0.697 0.958 0.833 CA 1.156 25 residues pruned to eliminate duplicates Z: 48 21.077 1.785 0.488 0.500 0.894 0.702 CB 1.295 48 residues pruned to eliminate duplicates Z: 17 16.638 1.768 0.490 0.754 0.938 0.750 CA 1.343 17 residues pruned to eliminate duplicates Z: 26 20.007 1.740 0.516 0.680 0.920 0.640 CA 1.396 26 residues pruned to eliminate duplicates Z: 24 15.797 1.693 0.512 0.601 0.913 0.652 N 1.280 24 residues pruned to eliminate duplicates Z: 17 19.959 1.783 0.650 0.714 1.000 0.750 N 1.397 17 residues pruned to eliminate duplicates Z: 23 19.610 1.772 0.491 0.649 1.000 0.727 CA 1.377 23 residues pruned to eliminate duplicates Z: 23 18.898 1.690 0.916 0.582 1.000 0.727 CB 1.150 23 residues pruned to eliminate duplicates Z: 23 19.734 1.722 0.710 0.768 0.955 0.773 CA 1.181 23 residues pruned to eliminate duplicates Z: 30 24.103 1.891 0.671 0.612 0.966 0.690 CB 1.319 30 residues pruned to eliminate duplicates Z: 34 23.520 1.789 0.832 0.611 0.939 0.606 CB 1.197 38 residues pruned to eliminate duplicates Z: 15 8.943 1.502 0.930 0.823 0.786 0.357 CA 0.793 9 residues pruned to eliminate duplicates Z: 14 10.073 1.643 0.638 0.734 0.769 0.615 CA 1.093 15 residues pruned to eliminate duplicates Z: 14 14.253 1.771 0.551 0.794 1.000 0.615 CA 1.112 15 residues pruned to eliminate duplicates Z: 14 12.583 1.731 0.347 0.773 1.000 0.846 CA 1.175 14 residues pruned to eliminate duplicates Z: 18 11.050 1.772 0.345 0.709 0.824 0.706 CB 1.130 18 residues pruned to eliminate duplicates Z: 31 22.174 1.784 0.515 0.727 0.967 0.700 CA 1.263 31 residues pruned to eliminate duplicates Z: 24 11.433 1.615 0.377 0.545 0.870 0.478 CA 1.180 16 residues pruned to eliminate duplicates Z: 15 13.865 1.720 0.502 0.765 0.929 0.643 CA 1.221 15 residues pruned to eliminate duplicates Z: 33 19.500 1.722 0.534 0.673 0.938 0.562 CA 1.187 33 residues pruned to eliminate duplicates Z: 8 4.930 1.669 -0.070 0.678 0.857 0.857 CB 1.189 8 residues pruned to eliminate duplicates Z: 26 26.127 1.836 0.637 0.787 1.000 0.720 CA 1.350 26 residues pruned to eliminate duplicates Z: 27 16.087 1.688 0.374 0.609 1.000 0.577 CA 1.227 27 residues pruned to eliminate duplicates Z: 12 5.772 1.621 -0.033 0.532 0.909 0.545 CA 1.184 12 residues pruned to eliminate duplicates Z: 21 9.621 1.675 0.193 0.586 0.950 0.750 CA 1.044 21 residues pruned to eliminate duplicates Z: 34 22.941 1.774 0.580 0.649 0.939 0.515 CA 1.319 35 residues pruned to eliminate duplicates 551 residues left after pruning, divided into chains as follows: A: 8 B: 14 C: 8 D: 9 E: 8 F: 9 G: 6 H: 29 I: 14 J: 11 K: 6 L: 21 M: 24 N: 13 O: 34 P: 11 Q: 58 R: 32 S: 17 T: 13 U: 50 V: 46 W: 42 X: 14 Y: 54 CC for partial structure against native data = 28.70 % ------------------------------------------------------------------------------ Global autotracing cycle 6 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.404, Connect. = 0.673 for dens.mod. cycle 1 = 0.303, Contrast = 0.464, Connect. = 0.692 for dens.mod. cycle 2 = 0.303, Contrast = 0.542, Connect. = 0.728 for dens.mod. cycle 3 = 0.303, Contrast = 0.547, Connect. = 0.732 for dens.mod. cycle 4 = 0.303, Contrast = 0.556, Connect. = 0.736 for dens.mod. cycle 5 = 0.303, Contrast = 0.559, Connect. = 0.739 for dens.mod. cycle 6 = 0.303, Contrast = 0.564, Connect. = 0.742 for dens.mod. cycle 7 = 0.303, Contrast = 0.566, Connect. = 0.744 for dens.mod. cycle 8 = 0.303, Contrast = 0.569, Connect. = 0.746 for dens.mod. cycle 9 TimeTaking 109.5