++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 20:46:02 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2a9v-2.2-parrot-mrncs/2a9v-2.2-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2a9v-2.2-parrot-mrncs/2a9v-2.2-parrot-mrncs.ins Phases from ./2a9v-2.2-parrot-mrncs/2a9v-2.2-parrot-mrncs.phi Native data from ./2a9v-2.2-parrot-mrncs/2a9v-2.2-parrot-mrncs.hkl Listing output to ./2a9v-2.2-parrot-mrncs/2a9v-2.2-parrot-mrncs.lst Phases output to ./2a9v-2.2-parrot-mrncs/2a9v-2.2-parrot-mrncs.phs Poly-Ala trace output to ./2a9v-2.2-parrot-mrncs/2a9v-2.2-parrot-mrncs.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 2 Allowed origin shift code: 4 33710 Reflections read from file ./2a9v-2.2-parrot-mrncs/2a9v-2.2-parrot-mrncs.phi 33710 Reflections read from file ./2a9v-2.2-parrot-mrncs/2a9v-2.2-parrot-mrncs.hkl 33710 Unique data, highest resolution = 2.200 Angstroms Anisotropic scaling: intensities multiplied by 0.000013h^2 +0.000013k^2 -0.000028l^2 +0.000000kl +0.000000hl +0.000000hk 782 Reflections with d > 2.400 and 0 in range 2.400 > d > 2.200 added Density sharpening factor set to 0.45 Fourier grid = 512 x 64 x 46 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.754 = 0.297, Contrast = 0.226, Connect. = 0.657 for dens.mod. cycle 1 = 0.298, Contrast = 0.253, Connect. = 0.628 for dens.mod. cycle 2 = 0.299, Contrast = 0.324, Connect. = 0.679 for dens.mod. cycle 3 = 0.300, Contrast = 0.359, Connect. = 0.697 for dens.mod. cycle 4 = 0.300, Contrast = 0.387, Connect. = 0.708 for dens.mod. cycle 5 = 0.300, Contrast = 0.408, Connect. = 0.717 for dens.mod. cycle 6 = 0.300, Contrast = 0.423, Connect. = 0.723 for dens.mod. cycle 7 = 0.300, Contrast = 0.435, Connect. = 0.727 for dens.mod. cycle 8 = 0.300, Contrast = 0.443, Connect. = 0.730 for dens.mod. cycle 9 = 0.300, Contrast = 0.450, Connect. = 0.733 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2874 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 739 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 8.307 1.722 0.744 0.442 0.875 0.500 CA 1.186 B: 10 16.724 1.872 0.629 0.905 1.000 0.889 CB 1.301 C: 10 6.646 1.387 0.594 0.602 0.889 0.778 CB 1.023 D: 9 15.364 1.800 0.617 0.885 1.000 1.000 N 1.347 E: 21 18.343 1.834 0.263 0.878 0.950 0.800 CB 1.353 F: 18 22.594 1.881 0.477 0.930 1.000 0.824 CB 1.380 20 residues pruned to eliminate duplicates G: 10 5.345 1.662 0.622 0.217 0.667 0.333 N 1.384 H: 8 3.155 1.559 0.676 0.360 0.571 0.429 CB 0.928 I: 16 16.128 1.779 1.042 0.900 1.000 0.733 CB 0.819 J: 16 16.099 1.810 0.365 0.930 0.933 0.867 CA 1.261 16 residues pruned to eliminate duplicates K: 10 9.105 1.715 0.607 0.617 0.778 0.667 CB 1.267 L: 20 9.293 1.728 0.309 0.342 0.895 0.526 CB 1.250 M: 6 2.547 1.348 0.559 0.471 0.600 0.400 N 0.930 N: 16 11.057 1.678 0.552 0.844 1.000 0.800 CB 0.815 O: 9 5.815 1.469 0.780 0.376 1.000 0.500 CB 0.897 P: 19 26.981 1.861 0.836 0.935 0.944 0.889 CB 1.373 19 residues pruned to eliminate duplicates Q: 11 15.308 1.759 1.153 0.895 1.000 0.500 CB 0.917 11 residues pruned to eliminate duplicates R: 7 7.225 1.662 -0.044 0.887 1.000 1.000 N 1.338 7 residues pruned to eliminate duplicates S: 14 5.638 1.574 0.451 0.278 0.769 0.462 CB 1.144 14 residues pruned to eliminate duplicates T: 7 2.550 1.490 0.148 0.386 0.667 0.667 CB 1.030 U: 6 4.578 1.638 0.417 0.373 1.000 0.600 CA 1.011 V: 8 10.508 1.821 0.584 0.860 0.857 0.857 CA 1.181 W: 9 7.357 1.523 0.490 0.774 0.875 0.625 CB 1.028 X: 12 12.807 1.683 0.660 0.845 1.000 0.636 CB 1.027 Y: 8 3.232 1.515 0.308 0.346 0.714 0.571 CB 1.020 Z: 7 9.980 1.784 0.570 0.871 1.000 1.000 CB 1.061 Z: 19 24.213 1.776 0.730 0.903 1.000 0.889 CB 1.324 19 residues pruned to eliminate duplicates Z: 7 8.230 1.876 0.793 0.814 0.833 0.833 CB 0.912 7 residues pruned to eliminate duplicates Z: 10 7.421 1.471 0.212 0.809 1.000 0.667 CB 1.059 Z: 14 7.570 1.655 0.357 0.371 0.846 0.385 CA 1.269 15 residues pruned to eliminate duplicates Z: 10 9.437 1.655 0.460 0.888 1.000 0.778 CB 0.938 8 residues pruned to eliminate duplicates Z: 7 7.511 1.788 0.366 0.462 1.000 0.833 CB 1.305 6 residues pruned to eliminate duplicates Z: 17 15.703 1.672 0.825 0.778 0.938 0.500 CB 1.074 12 residues pruned to eliminate duplicates Z: 6 4.900 1.584 0.577 0.849 1.000 1.000 CB 0.650 Z: 19 27.365 1.760 0.902 0.908 1.000 0.889 CB 1.368 19 residues pruned to eliminate duplicates Z: 11 9.182 1.591 0.563 0.894 1.000 0.600 CB 0.837 10 residues pruned to eliminate duplicates Z: 14 3.450 1.613 0.298 0.281 0.615 0.385 CB 0.951 14 residues pruned to eliminate duplicates Z: 21 18.096 1.750 0.784 0.789 0.850 0.600 CB 1.183 21 residues pruned to eliminate duplicates Z: 10 11.098 1.801 0.798 0.714 0.778 0.778 CB 1.210 Z: 11 7.303 1.574 0.185 0.436 1.000 0.600 CB 1.323 10 residues pruned to eliminate duplicates Z: 10 8.405 1.845 0.239 0.417 1.000 0.556 CB 1.336 Z: 7 7.373 1.770 0.368 0.853 1.000 0.833 CB 0.919 7 residues pruned to eliminate duplicates Z: 20 18.740 1.771 0.396 0.893 0.947 0.842 CB 1.319 20 residues pruned to eliminate duplicates Z: 8 10.835 1.780 0.380 0.878 1.000 1.000 CB 1.210 7 residues pruned to eliminate duplicates Z: 10 8.733 1.780 0.470 0.814 0.889 0.667 CB 0.952 10 residues pruned to eliminate duplicates Z: 20 12.614 1.674 0.579 0.431 0.842 0.579 CA 1.397 Z: 25 11.854 1.714 0.551 0.328 0.958 0.583 CB 1.147 10 residues pruned to eliminate duplicates Z: 6 3.644 1.563 0.361 0.437 0.800 0.600 N 1.023 Z: 22 6.582 1.625 0.357 0.340 0.857 0.476 CB 0.905 9 residues pruned to eliminate duplicates Z: 17 9.783 1.612 0.634 0.355 0.875 0.625 CB 1.241 6 residues pruned to eliminate duplicates Z: 8 6.770 1.690 0.328 0.633 0.857 0.714 CB 1.173 Z: 9 8.464 1.641 0.444 0.902 1.000 1.000 CB 0.901 10 residues pruned to eliminate duplicates Z: 17 19.668 1.855 0.734 0.883 0.875 0.625 CB 1.263 17 residues pruned to eliminate duplicates Z: 13 7.327 1.698 0.152 0.402 1.000 0.667 CB 1.199 13 residues pruned to eliminate duplicates Z: 15 7.832 1.687 0.520 0.338 0.714 0.643 CB 1.363 12 residues pruned to eliminate duplicates Z: 6 8.115 1.659 0.808 0.861 1.000 1.000 CB 0.889 Z: 9 6.427 1.530 0.812 0.496 1.000 0.750 CB 0.823 Z: 6 2.854 1.531 0.440 0.271 0.800 0.400 CB 0.939 13 residues pruned to eliminate duplicates Z: 7 9.075 1.770 0.457 0.712 0.833 0.833 CB 1.422 8 residues pruned to eliminate duplicates Z: 6 2.927 1.371 0.263 0.432 0.800 0.600 O 1.014 Z: 14 7.755 1.551 0.334 0.515 0.846 0.462 CB 1.210 10 residues pruned to eliminate duplicates Z: 6 4.457 1.543 0.903 0.294 0.800 0.600 CB 1.068 6 residues pruned to eliminate duplicates Z: 10 12.826 1.806 0.956 0.796 0.889 0.556 CB 1.051 10 residues pruned to eliminate duplicates Z: 11 10.890 1.551 0.488 0.876 1.000 1.000 CB 1.085 Z: 19 9.972 1.706 0.589 0.374 0.944 0.833 CB 1.050 Z: 6 7.833 1.604 0.514 0.813 1.000 0.800 CB 1.098 6 residues pruned to eliminate duplicates Z: 11 9.268 1.566 0.734 0.849 0.800 0.600 CB 1.000 9 residues pruned to eliminate duplicates Z: 10 4.408 1.567 0.755 0.558 0.667 0.444 CB 0.757 Z: 8 4.665 1.557 0.139 0.575 0.714 0.286 N 1.296 Z: 14 3.935 1.377 0.694 0.255 0.692 0.462 CB 0.895 Z: 8 7.523 1.519 0.579 0.458 1.000 0.571 CA 1.237 8 residues pruned to eliminate duplicates Z: 9 6.200 1.556 0.418 0.547 0.875 0.500 CB 1.085 Z: 16 14.770 1.738 0.440 0.914 1.000 0.933 CB 1.077 16 residues pruned to eliminate duplicates Z: 7 6.567 1.687 1.126 0.370 0.833 0.667 N 1.030 Z: 7 3.838 1.601 0.205 0.494 0.667 0.500 CB 1.226 Z: 9 10.881 1.510 0.763 0.847 1.000 0.875 CB 1.073 7 residues pruned to eliminate duplicates Z: 24 9.749 1.681 0.650 0.335 0.826 0.609 CB 1.062 7 residues pruned to eliminate duplicates Z: 11 18.200 1.770 0.897 0.805 1.000 0.700 CA 1.314 10 residues pruned to eliminate duplicates Z: 6 3.347 1.581 0.294 0.882 1.000 1.000 CB 0.529 Z: 10 6.050 1.745 0.529 0.411 0.778 0.556 CB 1.066 10 residues pruned to eliminate duplicates Z: 11 12.086 1.519 0.764 0.859 1.000 0.900 CB 1.050 11 residues pruned to eliminate duplicates Z: 17 9.779 1.675 0.532 0.425 0.938 0.750 CB 1.098 17 residues pruned to eliminate duplicates Z: 19 17.753 1.668 0.994 0.919 1.000 0.611 CB 0.887 16 residues pruned to eliminate duplicates Z: 20 6.631 1.480 0.617 0.406 0.789 0.474 CB 0.888 20 residues pruned to eliminate duplicates Z: 8 13.042 1.855 0.512 0.869 1.000 1.000 CA 1.283 8 residues pruned to eliminate duplicates Z: 17 17.294 1.801 0.444 0.898 0.938 0.938 CB 1.268 17 residues pruned to eliminate duplicates Z: 11 8.478 1.795 0.255 0.508 1.000 0.600 CB 1.181 11 residues pruned to eliminate duplicates Z: 9 8.198 1.663 0.433 0.835 1.000 0.750 CB 0.911 9 residues pruned to eliminate duplicates Z: 9 19.504 1.929 0.799 0.921 1.000 0.750 CB 1.399 9 residues pruned to eliminate duplicates Z: 9 5.699 1.759 0.016 0.475 0.875 0.375 CB 1.320 Z: 8 8.000 1.538 0.760 0.769 0.714 0.714 CA 1.233 8 residues pruned to eliminate duplicates Z: 6 5.876 1.625 0.329 0.800 1.000 0.800 CB 0.937 6 residues pruned to eliminate duplicates Z: 6 2.957 1.358 0.377 0.612 0.800 0.400 CB 0.795 Z: 9 5.681 1.411 0.347 0.514 1.000 0.625 CB 1.042 Z: 13 3.794 1.453 0.318 0.318 0.833 0.417 CB 0.839 Z: 11 11.637 1.796 0.258 0.854 1.000 0.900 CB 1.204 10 residues pruned to eliminate duplicates Z: 27 13.415 1.755 0.363 0.581 0.885 0.731 CB 1.150 12 residues pruned to eliminate duplicates Z: 18 10.839 1.670 0.692 0.392 0.882 0.588 CA 1.182 19 residues pruned to eliminate duplicates Z: 15 11.430 1.770 0.564 0.401 1.000 0.571 CB 1.224 Z: 15 3.726 1.596 0.295 0.299 0.571 0.357 CB 1.055 13 residues pruned to eliminate duplicates Z: 6 4.370 1.649 -0.119 0.499 1.000 0.400 N 1.347 Z: 19 22.613 1.848 0.754 0.911 0.944 0.611 CB 1.234 19 residues pruned to eliminate duplicates Z: 28 9.720 1.686 0.352 0.283 0.852 0.370 CB 1.231 31 residues pruned to eliminate duplicates Z: 9 8.580 1.593 0.780 0.828 0.875 0.750 CA 0.921 9 residues pruned to eliminate duplicates Z: 11 7.227 1.539 0.280 0.881 1.000 0.800 CA 0.840 6 residues pruned to eliminate duplicates Z: 10 8.694 1.537 0.540 0.485 1.000 0.556 CB 1.244 Z: 7 7.101 1.744 0.441 0.457 0.833 0.833 CB 1.446 7 residues pruned to eliminate duplicates Z: 20 17.257 1.610 0.696 0.870 1.000 0.684 CB 1.058 14 residues pruned to eliminate duplicates Z: 10 2.546 1.472 0.470 0.249 0.778 0.444 CB 0.673 Z: 11 5.374 1.675 0.479 0.312 0.700 0.500 CB 1.207 15 residues pruned to eliminate duplicates Z: 7 3.432 1.458 0.527 0.344 0.833 0.500 CB 0.896 7 residues pruned to eliminate duplicates Z: 8 3.741 1.613 0.595 0.237 0.714 0.571 N 1.044 Z: 19 13.411 1.651 0.625 0.894 0.944 0.667 CB 0.894 19 residues pruned to eliminate duplicates Z: 6 2.893 1.579 0.027 0.453 0.800 0.400 CB 1.047 6 residues pruned to eliminate duplicates Z: 19 25.083 1.720 1.209 0.866 1.000 0.556 CB 1.139 19 residues pruned to eliminate duplicates Z: 8 8.108 1.667 0.710 0.415 0.857 0.429 CB 1.371 8 residues pruned to eliminate duplicates Z: 14 14.951 1.723 0.491 0.895 1.000 0.923 CB 1.156 14 residues pruned to eliminate duplicates Z: 12 7.554 1.679 0.473 0.337 1.000 0.727 CB 1.100 12 residues pruned to eliminate duplicates Z: 6 2.566 1.507 -0.026 0.309 1.000 0.400 CB 0.967 Z: 6 3.550 1.558 0.381 0.880 1.000 0.800 CB 0.535 6 residues pruned to eliminate duplicates Z: 9 9.536 1.769 0.318 0.841 1.000 0.625 CA 1.078 10 residues pruned to eliminate duplicates Z: 15 7.382 1.631 0.333 0.349 0.786 0.571 CB 1.360 16 residues pruned to eliminate duplicates Z: 9 9.976 1.726 0.572 0.889 1.000 1.000 CB 0.936 9 residues pruned to eliminate duplicates Z: 17 12.809 1.737 0.420 0.889 1.000 0.812 CB 0.935 17 residues pruned to eliminate duplicates Z: 8 9.396 1.623 0.781 0.679 0.857 0.571 CB 1.215 Z: 7 3.222 1.357 1.123 0.417 0.667 0.500 CB 0.746 Z: 6 8.357 1.914 0.479 0.544 0.800 0.600 N 1.581 7 residues pruned to eliminate duplicates Z: 6 5.081 1.731 0.207 0.722 0.800 0.600 CB 1.113 6 residues pruned to eliminate duplicates Z: 10 6.108 1.829 -0.030 0.926 1.000 1.000 CB 0.805 10 residues pruned to eliminate duplicates Z: 18 11.951 1.761 0.727 0.369 0.941 0.706 CB 1.165 19 residues pruned to eliminate duplicates Z: 15 6.725 1.556 0.554 0.280 0.929 0.429 CA 1.026 Z: 17 7.784 1.687 0.551 0.449 0.812 0.438 CB 0.965 17 residues pruned to eliminate duplicates Z: 9 4.723 1.377 1.140 0.856 0.875 0.625 CB 0.478 Z: 19 14.763 1.613 0.886 0.911 1.000 0.833 CB 0.811 19 residues pruned to eliminate duplicates Z: 10 5.000 1.506 0.834 0.526 0.889 0.556 CB 0.662 8 residues pruned to eliminate duplicates Z: 9 6.653 1.742 0.725 0.298 0.875 0.500 CB 1.121 9 residues pruned to eliminate duplicates Z: 9 9.795 1.808 0.494 0.596 0.875 0.500 CB 1.337 14 residues pruned to eliminate duplicates Z: 17 3.956 1.431 0.369 0.171 0.750 0.312 CB 1.003 Z: 7 7.831 1.342 0.722 0.841 1.000 0.667 O 1.031 Z: 7 10.771 1.708 0.597 0.881 1.000 0.833 CB 1.167 7 residues pruned to eliminate duplicates Z: 7 4.664 1.738 0.858 0.247 0.667 0.500 CB 1.183 7 residues pruned to eliminate duplicates Z: 7 5.120 1.552 0.642 0.636 0.833 0.833 CB 0.867 Z: 20 12.079 1.710 0.511 0.548 0.895 0.526 CB 1.144 11 residues pruned to eliminate duplicates Z: 12 9.952 1.741 0.558 0.351 0.909 0.545 CB 1.430 12 residues pruned to eliminate duplicates Z: 9 8.607 1.632 0.359 0.694 1.000 0.875 CB 1.149 7 residues pruned to eliminate duplicates Z: 10 7.019 1.634 0.365 0.493 0.778 0.444 CB 1.358 9 residues pruned to eliminate duplicates Z: 8 3.759 1.521 0.529 0.205 1.000 0.429 CB 0.867 8 residues pruned to eliminate duplicates Z: 11 8.528 1.698 0.287 0.880 0.900 0.900 CB 0.994 10 residues pruned to eliminate duplicates Z: 11 11.034 1.677 0.648 0.818 0.900 0.900 CB 1.064 11 residues pruned to eliminate duplicates Z: 18 27.987 1.860 0.932 0.916 1.000 0.588 CB 1.334 18 residues pruned to eliminate duplicates Z: 8 5.825 1.619 0.493 0.402 0.857 0.571 O 1.179 Z: 18 25.299 1.742 1.045 0.943 1.000 0.647 CB 1.194 18 residues pruned to eliminate duplicates Z: 8 5.710 1.512 0.470 0.621 0.714 0.714 CB 1.213 8 residues pruned to eliminate duplicates Z: 12 4.201 1.512 0.742 0.411 0.818 0.727 CB 0.645 Z: 7 5.444 1.716 -0.014 0.440 1.000 0.667 CA 1.396 8 residues pruned to eliminate duplicates 6 1.590 1.500 0.156 0.137 0.600 0.400 CB 1.072 ? Z: 7 4.118 1.472 0.090 0.631 0.833 0.667 N 1.112 Z: 7 2.661 1.518 1.035 0.083 0.667 0.333 CB 0.905 Z: 6 2.620 1.263 0.451 0.299 0.800 0.600 O 1.001 Z: 11 10.676 1.632 0.515 0.882 1.000 0.700 CB 0.988 11 residues pruned to eliminate duplicates Z: 11 8.612 1.658 0.411 0.444 1.000 0.600 CB 1.234 11 residues pruned to eliminate duplicates Z: 9 2.780 1.334 0.602 0.268 0.750 0.500 CB 0.798 9 residues pruned to eliminate duplicates Z: 8 3.863 1.627 0.294 0.299 0.714 0.571 CB 1.216 16 residues pruned to eliminate duplicates Z: 10 18.010 1.838 0.871 0.898 1.000 0.778 CB 1.249 10 residues pruned to eliminate duplicates Z: 11 11.682 1.711 0.670 0.652 1.000 0.600 CB 1.123 8 residues pruned to eliminate duplicates Z: 6 3.408 1.762 0.033 0.670 1.000 0.800 CB 0.716 Z: 16 12.607 1.658 0.596 0.778 1.000 0.733 CB 0.962 16 residues pruned to eliminate duplicates Z: 10 4.165 1.525 0.419 0.513 0.889 0.778 CB 0.713 10 residues pruned to eliminate duplicates Z: 7 3.738 1.447 -0.047 0.406 1.000 0.667 CA 1.222 Z: 6 2.285 1.556 0.720 0.119 0.600 0.200 CB 1.028 Z: 9 8.513 1.754 0.238 0.558 1.000 0.375 CB 1.311 9 residues pruned to eliminate duplicates Z: 8 4.560 1.349 0.554 0.676 0.857 0.571 CB 0.816 Z: 12 16.767 1.772 0.823 0.875 1.000 0.909 CB 1.138 12 residues pruned to eliminate duplicates Z: 9 13.132 1.851 0.397 0.899 1.000 0.750 CA 1.284 9 residues pruned to eliminate duplicates Z: 16 17.467 1.736 0.925 0.929 1.000 0.867 CB 0.944 16 residues pruned to eliminate duplicates 6 0.989 1.137 0.379 0.310 0.600 0.400 CB 0.581 ? Z: 7 3.180 1.289 0.392 0.357 0.833 0.500 CB 1.013 Z: 11 3.103 1.511 0.745 0.437 0.800 0.500 CB 0.496 Z: 7 4.747 1.567 0.609 0.405 1.000 0.500 CB 0.849 6 residues pruned to eliminate duplicates Z: 9 3.859 1.669 0.317 0.401 0.875 0.625 CB 0.787 9 residues pruned to eliminate duplicates Z: 11 12.998 1.577 0.893 0.569 1.000 0.700 O 1.288 12 residues pruned to eliminate duplicates Z: 14 16.194 1.795 0.977 0.917 0.923 0.615 CB 0.968 14 residues pruned to eliminate duplicates Z: 28 11.659 1.652 0.545 0.347 0.889 0.630 CB 1.168 32 residues pruned to eliminate duplicates Z: 9 12.669 1.769 0.584 0.850 1.000 0.875 CB 1.184 8 residues pruned to eliminate duplicates Z: 8 8.541 1.609 0.460 0.665 1.000 1.000 N 1.179 6 1.252 1.478 -0.313 0.536 0.600 0.600 CB 0.887 ? Z: 28 13.781 1.675 0.632 0.390 0.926 0.444 CB 1.177 28 residues pruned to eliminate duplicates Z: 6 2.134 1.054 0.490 0.537 0.800 0.400 CB 0.733 Z: 17 4.647 1.570 0.362 0.342 0.688 0.500 CB 0.938 12 residues pruned to eliminate duplicates Z: 13 5.528 1.545 0.454 0.473 0.750 0.417 CB 0.974 10 residues pruned to eliminate duplicates Z: 29 9.367 1.634 0.351 0.434 0.821 0.679 CB 1.045 29 residues pruned to eliminate duplicates Z: 11 10.181 1.580 0.578 0.888 1.000 0.900 CB 0.931 11 residues pruned to eliminate duplicates Z: 6 2.757 1.441 0.189 0.371 0.800 0.600 CB 1.032 Z: 20 17.972 1.782 0.237 0.941 1.000 1.000 CB 1.298 20 residues pruned to eliminate duplicates Z: 8 2.779 1.439 0.304 0.344 0.714 0.571 CB 0.928 6 1.503 1.115 0.512 0.324 0.800 0.400 O 0.605 ? Z: 6 2.531 1.601 -0.030 0.517 0.800 0.600 CB 0.895 Z: 6 5.582 1.752 0.113 0.456 1.000 0.800 CA 1.339 6 residues pruned to eliminate duplicates Z: 10 8.831 1.854 0.072 0.477 1.000 0.667 CA 1.516 10 residues pruned to eliminate duplicates Z: 31 10.205 1.591 0.466 0.326 0.833 0.533 CB 1.160 31 residues pruned to eliminate duplicates Z: 7 3.141 1.588 0.587 0.246 0.667 0.333 N 1.023 Z: 12 3.615 1.477 0.783 0.229 0.636 0.364 CB 0.892 6 residues pruned to eliminate duplicates Z: 6 2.038 1.448 -0.040 0.498 0.800 0.800 CB 0.821 Z: 8 4.408 1.501 0.484 0.368 0.857 0.429 N 1.005 7 residues pruned to eliminate duplicates Z: 8 10.198 1.772 0.551 0.872 1.000 0.857 CB 1.022 8 residues pruned to eliminate duplicates Z: 13 19.542 1.847 1.226 0.920 0.917 0.667 CB 1.054 13 residues pruned to eliminate duplicates Z: 15 13.845 1.774 0.635 0.910 1.000 0.857 CB 0.904 15 residues pruned to eliminate duplicates Z: 18 4.459 1.502 0.599 0.381 0.647 0.412 CB 0.790 27 residues pruned to eliminate duplicates Z: 20 12.265 1.736 0.674 0.333 0.895 0.526 CB 1.299 20 residues pruned to eliminate duplicates Z: 9 6.726 1.404 0.578 0.521 0.875 0.750 N 1.202 Z: 16 17.499 1.704 0.911 0.909 1.000 0.733 CB 0.985 16 residues pruned to eliminate duplicates Z: 10 3.892 1.447 0.291 0.313 0.778 0.556 CB 1.098 10 residues pruned to eliminate duplicates Z: 7 2.037 1.192 0.428 0.243 0.833 0.833 CB 0.789 Z: 7 2.414 0.974 0.394 0.660 0.833 0.500 C 0.751 6 1.664 1.533 0.823 0.685 0.600 0.400 CB 0.374 ? Z: 26 10.992 1.644 0.576 0.292 0.880 0.360 CB 1.217 26 residues pruned to eliminate duplicates 8 1.998 1.319 0.707 0.135 0.714 0.429 CB 0.740 ? Z: 16 5.769 1.564 0.156 0.357 0.867 0.400 CB 1.110 16 residues pruned to eliminate duplicates Z: 9 3.767 1.522 0.394 0.391 0.625 0.500 CB 1.127 6 residues pruned to eliminate duplicates Z: 8 6.102 1.448 0.743 0.530 1.000 0.857 O 0.887 8 residues pruned to eliminate duplicates Z: 10 4.660 1.441 0.309 0.303 1.000 0.667 CB 1.025 17 residues pruned to eliminate duplicates Z: 9 2.959 1.305 0.593 0.415 0.625 0.500 O 0.881 Z: 9 9.299 1.619 0.410 0.584 1.000 0.375 CA 1.328 Z: 16 10.700 1.669 0.346 0.920 0.867 0.800 CB 1.000 16 residues pruned to eliminate duplicates Z: 12 9.315 1.631 0.892 0.510 0.909 0.727 CB 0.991 12 residues pruned to eliminate duplicates Z: 12 6.407 1.584 0.572 0.385 0.909 0.455 CB 0.965 12 residues pruned to eliminate duplicates Z: 17 15.136 1.737 0.766 0.897 0.938 0.625 CB 0.942 17 residues pruned to eliminate duplicates Z: 8 7.355 1.596 0.534 0.499 0.857 0.286 CB 1.326 8 residues pruned to eliminate duplicates Z: 6 3.352 1.402 0.068 0.476 1.000 0.600 CB 1.026 6 residues pruned to eliminate duplicates Z: 7 5.500 1.742 -0.026 0.530 1.000 0.667 CB 1.284 7 residues pruned to eliminate duplicates Z: 9 8.289 1.551 0.698 0.860 0.875 0.375 CB 0.935 9 residues pruned to eliminate duplicates Z: 8 2.715 1.330 0.092 0.443 0.857 0.429 N 0.874 Z: 11 8.631 1.385 0.421 0.781 1.000 0.700 CA 1.082 11 residues pruned to eliminate duplicates Z: 15 7.742 1.655 0.431 0.529 0.786 0.786 CB 1.081 17 residues pruned to eliminate duplicates Z: 8 3.118 1.517 0.329 0.463 0.857 0.286 CB 0.708 6 1.224 1.093 0.432 0.434 0.800 0.600 O 0.468 ? Z: 8 3.283 1.497 0.553 0.881 1.000 0.857 CB 0.387 3 residues pruned to eliminate duplicates Z: 16 14.314 1.727 0.727 0.869 0.867 0.733 CB 1.045 16 residues pruned to eliminate duplicates Z: 11 7.022 1.427 0.608 0.537 0.900 0.600 CA 1.037 Z: 6 3.065 1.491 0.029 0.655 0.800 0.600 CB 0.968 Z: 6 2.309 1.206 0.270 0.346 0.800 0.400 O 0.996 Z: 14 4.863 1.490 0.268 0.254 0.769 0.385 CB 1.232 14 residues pruned to eliminate duplicates Z: 14 13.618 1.740 0.760 0.898 1.000 0.846 CB 0.883 14 residues pruned to eliminate duplicates Z: 26 11.530 1.714 0.667 0.403 0.840 0.560 CB 1.064 23 residues pruned to eliminate duplicates Z: 6 2.966 1.537 0.496 0.504 1.000 0.400 CB 0.574 Z: 6 2.593 1.388 0.334 0.491 0.800 0.600 CB 0.790 Z: 13 6.155 1.567 0.553 0.342 0.833 0.667 CB 1.041 9 residues pruned to eliminate duplicates Z: 13 8.299 1.654 0.684 0.760 1.000 0.417 CB 0.682 13 residues pruned to eliminate duplicates Z: 10 5.094 1.486 0.411 0.265 1.000 0.222 CB 1.059 Z: 19 5.517 1.561 0.432 0.243 0.833 0.611 CB 0.940 19 residues pruned to eliminate duplicates Z: 17 4.281 1.568 0.380 0.151 0.688 0.250 CB 1.106 Z: 7 8.452 1.568 0.930 0.846 1.000 0.667 CB 0.847 6 residues pruned to eliminate duplicates Z: 14 13.209 1.718 0.738 0.788 0.923 0.769 CB 1.032 14 residues pruned to eliminate duplicates Z: 8 3.144 1.446 0.398 0.527 1.000 0.571 CB 0.572 Z: 6 2.561 1.358 0.361 0.448 0.800 0.800 CB 0.817 Z: 6 2.180 1.229 0.440 0.522 0.800 0.600 CB 0.674 Z: 6 5.033 1.665 0.471 0.882 1.000 1.000 CB 0.665 6 residues pruned to eliminate duplicates 6 1.122 1.014 0.411 0.288 0.800 0.800 CB 0.557 ? Z: 6 4.758 1.664 0.313 0.612 1.000 0.600 N 0.876 6 residues pruned to eliminate duplicates Z: 18 8.328 1.548 0.737 0.342 0.941 0.529 CB 0.947 Z: 6 7.229 1.711 0.225 0.682 1.000 0.600 N 1.305 Z: 8 2.536 1.482 0.505 0.513 0.571 0.429 CB 0.743 Z: 19 18.694 1.653 1.005 0.942 1.000 0.889 CB 0.922 20 residues pruned to eliminate duplicates Z: 16 15.201 1.661 0.847 0.913 1.000 0.667 CB 0.906 16 residues pruned to eliminate duplicates Z: 9 3.305 1.523 0.542 0.355 0.750 0.625 CB 0.776 Z: 9 11.078 1.823 0.213 0.915 1.000 1.000 CA 1.251 11 residues pruned to eliminate duplicates Z: 13 9.986 1.719 0.374 0.483 1.000 0.500 CA 1.241 13 residues pruned to eliminate duplicates Z: 6 4.151 1.489 0.696 0.298 0.800 0.400 CB 1.151 Z: 15 8.004 1.611 0.572 0.366 0.857 0.714 CB 1.138 15 residues pruned to eliminate duplicates Z: 6 7.293 1.712 0.230 0.666 1.000 0.600 N 1.328 6 residues pruned to eliminate duplicates Z: 6 5.375 1.689 0.487 0.405 1.000 1.000 CB 1.057 6 residues pruned to eliminate duplicates Z: 15 4.453 1.348 0.593 0.338 0.857 0.429 CB 0.772 7 residues pruned to eliminate duplicates Z: 6 4.109 1.501 0.582 0.598 0.800 0.200 N 0.881 5 residues pruned to eliminate duplicates Z: 10 2.092 1.507 0.453 0.143 0.778 0.222 CB 0.637 Z: 12 3.433 1.281 0.861 0.221 0.727 0.273 CB 0.828 Z: 6 5.383 1.516 0.216 0.686 1.000 0.800 CB 1.102 Z: 28 12.212 1.695 0.677 0.533 0.926 0.444 CB 0.864 28 residues pruned to eliminate duplicates 7 1.897 1.177 0.296 0.490 0.667 0.333 CB 0.768 ? Z: 8 5.305 1.556 0.793 0.321 0.857 0.571 N 1.022 Z: 6 3.495 1.332 0.527 0.485 0.800 0.400 CB 0.975 Z: 21 17.712 1.601 0.934 0.909 0.950 0.550 CB 0.955 21 residues pruned to eliminate duplicates Z: 10 2.310 1.338 0.370 0.190 0.778 0.333 CB 0.783 Z: 9 2.998 1.411 0.627 0.281 0.625 0.375 CB 0.946 Z: 6 5.496 1.669 0.120 0.554 1.000 0.600 CB 1.248 6 residues pruned to eliminate duplicates Z: 7 3.889 1.548 0.446 0.337 1.000 0.667 CB 0.847 13 residues pruned to eliminate duplicates 6 1.782 1.466 -0.147 0.297 0.800 0.600 CB 1.000 ? 6 1.978 1.381 0.223 0.285 0.600 0.400 O 1.111 ? Z: 27 9.173 1.621 0.310 0.398 0.846 0.538 CB 1.115 23 residues pruned to eliminate duplicates Z: 7 4.296 1.476 0.505 0.510 0.833 0.667 CB 0.938 489 residues left after pruning, divided into chains as follows: A: 11 B: 11 C: 11 D: 26 E: 33 F: 12 G: 22 H: 37 I: 7 J: 7 K: 18 L: 9 M: 10 N: 10 O: 12 P: 6 Q: 9 R: 6 S: 32 T: 14 U: 21 V: 8 W: 30 X: 13 Y: 6 Z: 8 Z: 6 Z: 8 Z: 9 Z: 7 Z: 21 Z: 49 CC for partial structure against native data = 33.84 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.347, Connect. = 0.660 for dens.mod. cycle 1 = 0.300, Contrast = 0.409, Connect. = 0.688 for dens.mod. cycle 2 = 0.300, Contrast = 0.485, Connect. = 0.726 for dens.mod. cycle 3 = 0.300, Contrast = 0.493, Connect. = 0.729 for dens.mod. cycle 4 = 0.300, Contrast = 0.501, Connect. = 0.733 for dens.mod. cycle 5 = 0.300, Contrast = 0.505, Connect. = 0.736 for dens.mod. cycle 6 = 0.300, Contrast = 0.510, Connect. = 0.738 for dens.mod. cycle 7 = 0.300, Contrast = 0.513, Connect. = 0.739 for dens.mod. cycle 8 = 0.300, Contrast = 0.517, Connect. = 0.741 for dens.mod. cycle 9 = 0.300, Contrast = 0.519, Connect. = 0.742 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2955 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 684 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 24.494 2.060 0.407 0.910 1.000 0.944 CA 1.412 B: 23 22.994 1.945 0.431 0.787 0.955 0.818 CB 1.434 23 residues pruned to eliminate duplicates C: 10 18.616 1.974 0.787 0.857 1.000 0.889 CA 1.296 D: 20 19.156 2.073 0.016 0.924 1.000 1.000 CB 1.465 20 residues pruned to eliminate duplicates E: 23 22.073 1.811 0.547 0.894 1.000 0.773 CB 1.205 F: 19 20.486 2.026 0.238 0.930 1.000 1.000 CA 1.346 16 residues pruned to eliminate duplicates G: 10 14.894 2.046 0.741 0.867 1.000 0.667 CB 1.020 H: 19 26.526 2.079 0.520 0.928 0.944 0.833 CA 1.467 22 residues pruned to eliminate duplicates I: 10 18.438 2.064 0.901 0.881 1.000 0.667 CB 1.134 10 residues pruned to eliminate duplicates J: 9 5.313 1.677 0.752 0.269 0.625 0.375 CB 1.331 K: 22 20.152 1.718 0.632 0.878 0.905 0.714 CA 1.258 22 residues pruned to eliminate duplicates L: 21 26.203 1.976 0.405 0.934 1.000 0.950 CB 1.471 19 residues pruned to eliminate duplicates M: 10 21.811 2.107 0.674 0.885 1.000 0.778 CB 1.488 10 residues pruned to eliminate duplicates N: 11 14.846 1.964 0.121 0.901 1.000 0.900 CB 1.523 O: 13 13.870 1.852 0.527 0.828 0.833 0.500 CB 1.279 P: 20 21.241 1.859 0.504 0.941 1.000 0.895 CB 1.210 20 residues pruned to eliminate duplicates Q: 21 20.796 1.803 0.515 0.878 1.000 0.750 CA 1.235 21 residues pruned to eliminate duplicates R: 22 19.426 1.819 0.553 0.845 0.905 0.762 CA 1.233 22 residues pruned to eliminate duplicates S: 11 13.480 1.882 0.261 0.861 1.000 0.700 CB 1.319 12 residues pruned to eliminate duplicates T: 12 14.123 1.776 0.380 0.876 1.000 0.909 CB 1.262 11 residues pruned to eliminate duplicates U: 10 18.133 1.949 0.597 0.872 1.000 0.778 CB 1.416 11 residues pruned to eliminate duplicates V: 19 25.218 1.873 0.576 0.921 1.000 0.889 CB 1.418 W: 9 7.101 1.906 0.563 0.417 0.625 0.500 CB 1.471 X: 21 26.889 1.933 0.886 0.922 0.950 0.700 CB 1.220 21 residues pruned to eliminate duplicates Y: 22 21.106 1.775 0.754 0.848 0.857 0.619 CA 1.281 22 residues pruned to eliminate duplicates Z: 20 28.793 1.908 0.929 0.917 0.947 0.632 CB 1.337 20 residues pruned to eliminate duplicates Z: 8 2.215 1.715 -0.198 0.452 0.857 0.571 CB 0.746 Z: 52 22.163 1.809 0.609 0.483 0.882 0.608 CB 1.229 23 residues pruned to eliminate duplicates Z: 12 9.962 1.672 0.196 0.875 1.000 0.818 CB 1.092 Z: 19 25.292 1.894 0.562 0.913 1.000 0.778 CB 1.426 19 residues pruned to eliminate duplicates Z: 15 21.557 2.019 0.769 0.901 1.000 0.857 CB 1.152 Z: 20 13.885 1.922 0.388 0.424 0.947 0.684 CB 1.364 Z: 15 13.696 1.889 0.173 0.855 1.000 0.786 CB 1.220 15 residues pruned to eliminate duplicates Z: 20 29.156 2.036 0.668 0.932 1.000 0.842 CB 1.376 20 residues pruned to eliminate duplicates Z: 7 7.675 1.623 0.658 0.710 1.000 0.833 CB 0.963 Z: 11 18.116 1.949 0.798 0.802 1.000 0.800 CA 1.256 11 residues pruned to eliminate duplicates Z: 10 4.706 1.710 0.622 0.326 0.778 0.444 CB 0.881 Z: 15 24.326 2.026 0.956 0.932 1.000 0.786 CB 1.146 15 residues pruned to eliminate duplicates Z: 10 15.779 2.119 0.494 0.895 0.889 0.889 CB 1.340 10 residues pruned to eliminate duplicates Z: 15 8.547 1.802 0.535 0.339 0.786 0.571 CA 1.252 Z: 10 19.232 1.996 0.737 0.845 1.000 0.778 CB 1.374 10 residues pruned to eliminate duplicates Z: 20 36.463 2.063 0.952 0.932 1.000 0.842 CB 1.451 21 residues pruned to eliminate duplicates Z: 28 14.208 1.720 0.726 0.304 0.926 0.519 CB 1.236 Z: 21 26.760 1.966 0.614 0.887 1.000 0.850 CB 1.360 21 residues pruned to eliminate duplicates Z: 21 19.495 1.745 0.625 0.832 1.000 0.700 CA 1.154 20 residues pruned to eliminate duplicates Z: 11 15.993 1.801 0.644 0.846 1.000 0.800 CA 1.269 11 residues pruned to eliminate duplicates Z: 10 13.396 1.734 0.516 0.909 1.000 0.778 CB 1.206 Z: 21 30.465 2.033 0.663 0.930 1.000 0.800 CB 1.408 20 residues pruned to eliminate duplicates Z: 15 26.218 1.943 0.793 0.925 1.000 0.929 CB 1.411 15 residues pruned to eliminate duplicates Z: 10 19.182 1.902 1.156 0.858 1.000 0.444 CB 1.148 12 residues pruned to eliminate duplicates Z: 33 14.852 1.874 0.460 0.319 0.906 0.438 CB 1.293 33 residues pruned to eliminate duplicates Z: 11 14.143 1.996 0.798 0.888 1.000 0.600 CB 0.898 11 residues pruned to eliminate duplicates Z: 11 15.843 1.988 0.374 0.868 1.000 0.800 CB 1.341 11 residues pruned to eliminate duplicates Z: 17 19.086 1.921 0.874 0.920 1.000 0.750 CB 0.933 17 residues pruned to eliminate duplicates Z: 17 22.593 1.883 0.560 0.881 0.938 0.812 CA 1.485 17 residues pruned to eliminate duplicates Z: 10 7.177 1.793 0.690 0.446 0.667 0.444 CB 1.252 9 residues pruned to eliminate duplicates Z: 10 9.138 1.854 0.397 0.362 0.889 0.333 CA 1.535 10 residues pruned to eliminate duplicates Z: 20 34.836 2.061 0.979 0.920 1.000 0.789 CB 1.379 20 residues pruned to eliminate duplicates Z: 11 19.913 1.854 0.836 0.917 1.000 1.000 CB 1.305 10 residues pruned to eliminate duplicates Z: 19 24.629 1.875 0.670 0.920 1.000 0.833 CA 1.306 20 residues pruned to eliminate duplicates Z: 21 31.694 2.015 0.880 0.913 1.000 0.500 CB 1.324 21 residues pruned to eliminate duplicates Z: 9 21.032 2.066 0.822 0.916 1.000 1.000 CA 1.395 10 residues pruned to eliminate duplicates Z: 8 5.487 1.837 0.170 0.870 1.000 0.429 CB 0.704 Z: 20 19.054 1.868 0.243 0.940 1.000 1.000 CA 1.307 20 residues pruned to eliminate duplicates Z: 18 13.159 1.825 0.619 0.365 0.941 0.471 CB 1.326 18 residues pruned to eliminate duplicates Z: 11 6.646 1.710 0.229 0.412 0.900 0.600 CB 1.219 Z: 11 15.620 1.927 0.575 0.864 1.000 0.700 CB 1.193 10 residues pruned to eliminate duplicates Z: 15 8.858 1.861 0.303 0.362 0.929 0.571 CB 1.220 15 residues pruned to eliminate duplicates Z: 10 17.566 1.799 0.851 0.910 1.000 0.889 CA 1.247 10 residues pruned to eliminate duplicates Z: 16 23.327 1.963 1.148 0.925 0.933 0.667 CB 1.074 16 residues pruned to eliminate duplicates Z: 20 19.556 1.839 0.430 0.938 1.000 0.789 CB 1.186 19 residues pruned to eliminate duplicates Z: 21 23.475 1.821 0.784 0.924 1.000 0.800 CB 1.135 21 residues pruned to eliminate duplicates Z: 17 25.864 1.976 0.835 0.899 0.938 0.812 CA 1.360 17 residues pruned to eliminate duplicates Z: 6 8.554 1.794 0.318 0.862 1.000 1.000 CA 1.188 Z: 17 7.792 1.707 0.682 0.323 0.812 0.500 CB 1.014 15 residues pruned to eliminate duplicates Z: 23 26.866 1.786 1.152 0.938 0.955 0.636 CB 1.086 20 residues pruned to eliminate duplicates Z: 8 8.641 1.696 0.689 0.548 0.857 0.571 CA 1.269 Z: 20 12.796 1.890 0.390 0.406 0.947 0.526 CB 1.303 19 residues pruned to eliminate duplicates Z: 17 13.499 1.895 0.642 0.405 0.938 0.688 CB 1.279 17 residues pruned to eliminate duplicates Z: 15 23.898 2.006 1.210 0.913 1.000 0.786 CB 1.020 15 residues pruned to eliminate duplicates Z: 12 6.077 1.667 0.719 0.796 0.818 0.455 CB 0.603 8 residues pruned to eliminate duplicates Z: 18 33.405 1.944 0.951 0.934 1.000 0.882 CB 1.489 19 residues pruned to eliminate duplicates Z: 9 9.876 1.837 0.382 0.587 0.875 0.500 CB 1.447 10 residues pruned to eliminate duplicates Z: 11 11.240 1.734 0.399 0.857 0.900 0.500 CA 1.200 Z: 11 13.940 1.786 0.333 0.889 1.000 0.800 CA 1.332 11 residues pruned to eliminate duplicates Z: 14 17.464 2.009 0.414 0.906 0.923 0.692 CA 1.314 14 residues pruned to eliminate duplicates Z: 12 11.949 1.768 0.343 0.864 1.000 0.727 CB 1.112 12 residues pruned to eliminate duplicates Z: 6 2.149 1.577 0.224 0.446 0.600 0.400 CB 0.877 Z: 16 17.911 1.963 0.475 0.895 1.000 0.800 CB 1.145 15 residues pruned to eliminate duplicates Z: 10 3.286 1.495 0.257 0.299 0.667 0.444 N 1.095 Z: 21 22.238 1.934 0.328 0.915 1.000 0.900 CA 1.369 21 residues pruned to eliminate duplicates Z: 20 34.730 2.039 1.083 0.932 1.000 0.526 CB 1.310 20 residues pruned to eliminate duplicates Z: 11 12.731 1.967 0.340 0.800 0.900 0.700 CB 1.305 11 residues pruned to eliminate duplicates Z: 9 8.360 1.828 0.144 0.870 0.875 0.750 CB 1.179 9 residues pruned to eliminate duplicates Z: 11 10.786 1.753 0.479 0.644 0.900 0.700 CA 1.278 Z: 16 21.185 1.909 1.211 0.918 0.933 0.533 CB 0.979 16 residues pruned to eliminate duplicates Z: 29 15.704 1.866 0.506 0.377 0.964 0.536 CB 1.248 29 residues pruned to eliminate duplicates Z: 18 13.258 1.868 0.701 0.376 0.824 0.588 CA 1.402 Z: 14 10.287 1.675 0.231 0.755 0.923 0.846 CB 1.194 14 residues pruned to eliminate duplicates Z: 17 17.581 1.875 0.532 0.867 0.875 0.688 CB 1.279 17 residues pruned to eliminate duplicates Z: 17 26.848 1.958 0.644 0.931 1.000 0.875 CB 1.458 17 residues pruned to eliminate duplicates Z: 11 22.426 1.966 1.070 0.849 1.000 0.700 CB 1.291 11 residues pruned to eliminate duplicates Z: 10 7.480 1.823 0.532 0.466 0.778 0.667 CB 1.188 10 residues pruned to eliminate duplicates Z: 8 5.678 1.647 0.603 0.504 0.857 0.571 CB 0.944 Z: 7 2.594 1.664 0.181 0.554 0.833 0.500 CB 0.614 Z: 9 8.147 1.680 0.137 0.650 1.000 0.625 CB 1.311 Z: 10 11.312 1.911 0.214 0.929 1.000 1.000 CB 1.138 10 residues pruned to eliminate duplicates Z: 17 17.815 1.918 0.364 0.956 1.000 0.875 CB 1.170 17 residues pruned to eliminate duplicates Z: 21 24.236 1.944 0.451 0.909 1.000 0.700 CB 1.364 21 residues pruned to eliminate duplicates Z: 10 13.723 1.721 0.652 0.839 1.000 0.778 CB 1.202 10 residues pruned to eliminate duplicates Z: 9 8.754 1.872 0.436 0.465 0.875 0.500 CB 1.364 Z: 11 6.185 1.708 0.748 0.423 0.800 0.600 CB 0.887 Z: 7 9.951 1.844 0.379 0.856 1.000 0.833 CB 1.178 Z: 15 16.610 1.924 0.567 0.900 0.929 0.857 CB 1.133 15 residues pruned to eliminate duplicates Z: 7 3.688 1.725 0.369 0.360 0.833 0.667 CB 0.889 7 residues pruned to eliminate duplicates Z: 9 16.943 1.862 0.795 0.863 1.000 0.875 CA 1.315 9 residues pruned to eliminate duplicates Z: 33 11.080 1.685 0.503 0.406 0.906 0.656 CB 0.943 Z: 17 15.905 1.517 0.952 0.812 0.875 0.625 CB 1.170 17 residues pruned to eliminate duplicates Z: 10 10.045 2.028 0.128 0.862 0.889 0.778 CB 1.210 10 residues pruned to eliminate duplicates Z: 19 27.848 1.913 0.686 0.886 1.000 0.833 CB 1.469 19 residues pruned to eliminate duplicates Z: 9 4.489 1.674 0.314 0.544 0.875 0.750 CB 0.790 9 residues pruned to eliminate duplicates Z: 11 10.913 1.690 0.621 0.897 1.000 0.700 CB 0.902 Z: 9 3.710 1.476 0.203 0.358 0.875 0.625 N 0.984 Z: 17 12.508 1.876 0.673 0.364 0.875 0.625 CB 1.319 17 residues pruned to eliminate duplicates Z: 22 30.721 1.972 0.963 0.895 1.000 0.667 CB 1.241 22 residues pruned to eliminate duplicates Z: 6 3.478 1.609 0.507 0.542 0.800 0.400 CB 0.770 6 residues pruned to eliminate duplicates Z: 11 8.377 1.906 0.257 0.317 0.900 0.600 CB 1.504 7 residues pruned to eliminate duplicates Z: 8 6.799 1.848 -0.005 0.639 0.857 0.714 CA 1.432 8 residues pruned to eliminate duplicates Z: 16 10.649 1.816 0.950 0.493 0.800 0.533 CB 0.978 16 residues pruned to eliminate duplicates Z: 10 7.486 1.854 0.180 0.515 0.889 0.556 CB 1.265 Z: 10 3.904 1.693 0.017 0.173 0.778 0.333 CB 1.445 Z: 10 5.426 1.509 0.643 0.311 0.889 0.444 CA 1.012 9 residues pruned to eliminate duplicates 7 1.915 1.306 0.418 0.404 0.500 0.500 CB 0.934 ? Z: 16 10.401 1.809 0.592 0.447 0.933 0.667 CB 1.055 16 residues pruned to eliminate duplicates Z: 8 4.860 1.794 0.035 0.537 1.000 0.571 CB 0.955 Z: 10 7.633 1.791 0.469 0.309 0.889 0.333 N 1.344 10 residues pruned to eliminate duplicates Z: 23 25.502 1.773 0.885 0.906 1.000 0.727 CB 1.158 23 residues pruned to eliminate duplicates Z: 9 15.279 1.720 0.793 0.843 1.000 0.375 CB 1.304 10 residues pruned to eliminate duplicates Z: 12 4.547 1.581 0.292 0.389 0.727 0.273 CB 1.038 Z: 16 11.064 1.828 0.315 0.612 0.867 0.867 CB 1.232 15 residues pruned to eliminate duplicates Z: 21 11.944 1.804 0.430 0.318 0.900 0.550 CA 1.407 19 residues pruned to eliminate duplicates Z: 7 5.643 1.471 0.308 0.523 1.000 0.667 N 1.171 Z: 9 5.855 1.705 0.417 0.456 1.000 0.625 CB 0.896 9 residues pruned to eliminate duplicates Z: 7 5.455 1.490 0.291 0.776 0.833 0.667 CB 1.089 Z: 16 20.026 1.946 0.980 0.890 0.933 0.800 CB 1.035 16 residues pruned to eliminate duplicates Z: 13 5.471 1.621 0.409 0.828 0.833 0.583 CB 0.625 13 residues pruned to eliminate duplicates Z: 11 15.530 1.871 0.634 0.797 1.000 0.500 CA 1.238 10 residues pruned to eliminate duplicates Z: 19 24.701 1.915 0.577 0.908 0.944 0.722 CB 1.451 19 residues pruned to eliminate duplicates Z: 16 6.618 1.796 0.414 0.335 0.800 0.400 CB 1.008 19 residues pruned to eliminate duplicates Z: 17 31.018 1.998 0.806 0.942 1.000 1.000 CA 1.490 17 residues pruned to eliminate duplicates Z: 7 4.556 1.906 -0.158 0.565 1.000 0.667 CB 1.088 Z: 6 6.562 1.455 0.625 0.710 1.000 0.800 CA 1.026 Z: 11 20.294 1.902 1.038 0.775 1.000 0.600 CA 1.299 11 residues pruned to eliminate duplicates Z: 9 10.469 1.835 0.436 0.852 0.875 0.625 CB 1.187 7 residues pruned to eliminate duplicates Z: 15 24.787 1.802 1.257 0.885 0.929 0.714 N 1.267 15 residues pruned to eliminate duplicates Z: 10 14.501 1.853 0.398 0.900 1.000 1.000 CB 1.332 10 residues pruned to eliminate duplicates Z: 16 16.323 1.914 0.685 0.919 1.000 0.733 CB 0.921 16 residues pruned to eliminate duplicates Z: 11 8.670 1.854 0.472 0.435 0.900 0.800 CA 1.195 12 residues pruned to eliminate duplicates Z: 14 8.240 1.739 0.933 0.237 0.846 0.462 CB 1.091 15 residues pruned to eliminate duplicates Z: 21 19.389 1.930 0.239 0.929 1.000 1.000 CA 1.268 21 residues pruned to eliminate duplicates Z: 19 32.587 1.878 1.096 0.902 1.000 0.722 CB 1.391 18 residues pruned to eliminate duplicates Z: 11 17.221 2.072 0.366 0.893 1.000 1.000 CB 1.381 11 residues pruned to eliminate duplicates Z: 8 6.512 1.743 0.617 0.499 0.857 0.571 CB 1.020 Z: 9 6.213 1.752 0.339 0.419 0.875 0.625 N 1.164 9 residues pruned to eliminate duplicates Z: 7 5.439 1.637 0.003 0.561 1.000 0.667 CB 1.274 7 residues pruned to eliminate duplicates Z: 10 16.809 1.885 0.842 0.845 1.000 0.667 CB 1.200 10 residues pruned to eliminate duplicates Z: 28 11.896 1.778 0.419 0.302 0.815 0.370 CB 1.389 28 residues pruned to eliminate duplicates Z: 10 5.904 1.399 0.500 0.438 0.889 0.556 CB 1.124 Z: 11 3.815 1.671 0.228 0.236 0.700 0.300 CB 1.141 Z: 18 13.776 1.796 0.374 0.637 0.941 0.941 CB 1.266 17 residues pruned to eliminate duplicates Z: 7 6.845 1.802 0.608 0.433 0.833 0.667 CB 1.239 Z: 29 12.143 1.736 0.484 0.320 0.821 0.500 CB 1.322 27 residues pruned to eliminate duplicates Z: 11 4.377 1.835 0.101 0.386 0.800 0.400 CB 0.967 11 residues pruned to eliminate duplicates Z: 10 10.311 1.740 0.329 0.839 1.000 0.889 CB 1.110 9 residues pruned to eliminate duplicates Z: 6 4.356 1.777 0.212 0.573 0.800 0.800 CB 1.054 6 residues pruned to eliminate duplicates Z: 11 18.730 2.025 0.462 0.852 1.000 0.700 CB 1.479 11 residues pruned to eliminate duplicates Z: 12 14.234 1.955 0.290 0.887 0.909 0.909 CB 1.350 12 residues pruned to eliminate duplicates Z: 10 18.335 2.117 0.392 0.902 1.000 0.889 CB 1.479 11 residues pruned to eliminate duplicates Z: 10 10.860 1.659 0.527 0.883 1.000 0.444 CB 1.033 10 residues pruned to eliminate duplicates 6 1.893 1.364 -0.001 0.517 1.000 0.800 CB 0.611 ? Z: 6 4.031 1.813 0.062 0.437 0.800 0.600 CB 1.250 6 residues pruned to eliminate duplicates Z: 12 8.549 1.815 0.314 0.474 0.909 0.727 CB 1.220 12 residues pruned to eliminate duplicates Z: 10 20.121 2.066 0.799 0.897 1.000 0.889 CB 1.292 10 residues pruned to eliminate duplicates Z: 20 26.423 1.899 0.824 0.917 0.947 0.684 CB 1.303 20 residues pruned to eliminate duplicates Z: 10 4.746 1.641 0.356 0.456 0.778 0.556 CB 0.956 Z: 14 10.957 1.690 0.693 0.372 1.000 0.769 CA 1.218 14 residues pruned to eliminate duplicates Z: 6 3.589 1.694 0.169 0.417 0.800 0.600 CB 1.105 Z: 9 3.050 1.407 0.409 0.180 0.750 0.500 CB 1.067 Z: 6 6.138 1.619 0.230 0.538 1.000 0.800 CA 1.328 6 residues pruned to eliminate duplicates Z: 16 6.948 1.704 0.195 0.357 0.867 0.667 CA 1.187 16 residues pruned to eliminate duplicates Z: 20 13.166 1.931 0.354 0.428 0.895 0.526 CB 1.391 20 residues pruned to eliminate duplicates Z: 6 3.844 1.773 -0.192 0.738 0.800 0.800 CB 1.212 6 residues pruned to eliminate duplicates Z: 29 14.975 1.915 0.459 0.449 0.857 0.607 CB 1.245 26 residues pruned to eliminate duplicates Z: 10 2.930 1.418 0.432 0.230 0.667 0.222 N 0.988 Z: 11 9.641 1.755 0.144 0.871 1.000 0.800 CB 1.108 11 residues pruned to eliminate duplicates Z: 14 8.886 1.809 0.197 0.456 0.923 0.615 CA 1.290 14 residues pruned to eliminate duplicates Z: 22 35.023 1.959 0.951 0.916 1.000 0.667 CB 1.412 22 residues pruned to eliminate duplicates Z: 16 9.237 1.817 0.560 0.379 0.867 0.667 CB 1.104 16 residues pruned to eliminate duplicates Z: 8 2.398 1.355 0.395 0.427 0.857 0.714 CB 0.604 Z: 7 10.492 1.979 0.120 0.719 1.000 0.833 N 1.585 7 residues pruned to eliminate duplicates Z: 23 23.762 1.772 0.785 0.883 0.955 0.818 CB 1.213 23 residues pruned to eliminate duplicates Z: 11 10.686 2.025 -0.029 0.884 1.000 0.900 CB 1.242 11 residues pruned to eliminate duplicates Z: 12 11.934 1.676 0.364 0.893 1.000 0.909 CB 1.129 12 residues pruned to eliminate duplicates Z: 14 4.473 1.588 0.593 0.224 0.615 0.385 CA 1.102 13 residues pruned to eliminate duplicates Z: 17 29.859 1.943 0.884 0.923 1.000 0.562 CA 1.433 17 residues pruned to eliminate duplicates Z: 8 6.658 1.763 0.233 0.785 0.857 0.714 CB 1.051 8 residues pruned to eliminate duplicates Z: 7 5.519 1.462 0.325 0.828 1.000 0.500 CA 0.876 7 residues pruned to eliminate duplicates Z: 9 5.806 1.491 0.540 0.430 0.875 0.750 N 1.099 Z: 6 4.843 1.553 0.637 0.298 0.800 0.600 O 1.334 6 residues pruned to eliminate duplicates Z: 6 5.583 1.829 0.492 0.868 1.000 0.800 CB 0.669 6 residues pruned to eliminate duplicates Z: 61 24.435 1.873 0.543 0.432 0.917 0.667 CB 1.278 67 residues pruned to eliminate duplicates Z: 8 2.904 1.782 0.092 0.361 0.714 0.571 CB 0.917 Z: 19 28.269 1.903 0.804 0.920 1.000 0.611 CB 1.367 19 residues pruned to eliminate duplicates Z: 11 8.639 1.723 0.126 0.907 1.000 1.000 CB 1.001 11 residues pruned to eliminate duplicates Z: 12 9.161 1.817 0.666 0.294 0.818 0.545 CB 1.404 12 residues pruned to eliminate duplicates Z: 18 19.505 1.824 0.385 0.933 0.941 0.941 CA 1.388 18 residues pruned to eliminate duplicates Z: 7 7.035 1.729 0.441 0.778 1.000 0.833 CB 0.903 7 residues pruned to eliminate duplicates Z: 17 9.712 1.791 0.471 0.394 0.875 0.438 CB 1.178 17 residues pruned to eliminate duplicates Z: 10 2.581 1.395 0.090 0.218 0.889 0.667 CB 0.888 10 residues pruned to eliminate duplicates Z: 21 11.875 1.846 0.412 0.410 0.950 0.600 CB 1.179 21 residues pruned to eliminate duplicates Z: 11 16.086 1.924 0.929 0.760 0.900 0.700 CA 1.208 11 residues pruned to eliminate duplicates Z: 9 11.903 1.793 0.791 0.909 1.000 0.875 CB 0.931 11 residues pruned to eliminate duplicates Z: 23 28.008 1.776 1.010 0.934 1.000 0.636 CB 1.166 23 residues pruned to eliminate duplicates Z: 23 14.631 1.807 0.584 0.562 0.909 0.682 CB 1.129 18 residues pruned to eliminate duplicates Z: 24 11.902 1.845 0.429 0.410 0.826 0.565 CB 1.252 23 residues pruned to eliminate duplicates Z: 24 10.111 1.787 0.329 0.301 0.913 0.522 CB 1.214 24 residues pruned to eliminate duplicates Z: 10 3.805 1.884 0.064 0.408 0.889 0.889 CB 0.784 10 residues pruned to eliminate duplicates Z: 12 8.526 1.687 0.512 0.849 1.000 0.727 CB 0.747 12 residues pruned to eliminate duplicates Z: 29 11.923 1.782 0.509 0.382 0.893 0.571 CB 1.065 29 residues pruned to eliminate duplicates Z: 6 2.608 1.348 0.401 0.291 1.000 0.600 CB 0.781 6 1.449 1.395 0.758 0.383 0.600 0.600 CB 0.499 ? Z: 21 9.558 1.790 0.245 0.306 0.900 0.500 CB 1.323 21 residues pruned to eliminate duplicates Z: 20 28.588 1.870 0.965 0.938 1.000 0.737 CB 1.241 20 residues pruned to eliminate duplicates Z: 13 5.758 1.580 0.517 0.285 0.833 0.500 CB 1.060 13 residues pruned to eliminate duplicates Z: 11 6.266 1.916 0.042 0.309 0.900 0.700 CB 1.363 11 residues pruned to eliminate duplicates Z: 19 29.055 2.004 0.886 0.908 0.944 0.556 CB 1.363 19 residues pruned to eliminate duplicates Z: 6 3.064 1.486 -0.113 0.540 0.800 0.600 CA 1.248 Z: 32 10.039 1.807 0.449 0.253 0.774 0.484 CB 1.181 40 residues pruned to eliminate duplicates 6 1.850 1.308 -0.193 0.480 1.000 0.400 CB 0.800 ? Z: 9 9.183 1.710 0.359 0.632 0.875 0.875 CB 1.410 Z: 15 14.504 1.546 0.672 0.858 0.929 0.786 CB 1.189 15 residues pruned to eliminate duplicates 6 1.859 1.600 0.518 0.833 1.000 0.800 CB 0.257 ? Z: 11 7.789 1.756 0.309 0.470 0.800 0.600 CB 1.382 Z: 6 4.888 1.580 0.073 0.544 1.000 0.600 CA 1.235 6 residues pruned to eliminate duplicates Z: 8 5.658 1.593 0.078 0.659 1.000 0.571 CB 1.074 8 residues pruned to eliminate duplicates Z: 19 34.093 1.915 1.177 0.896 0.944 0.722 CB 1.462 19 residues pruned to eliminate duplicates Z: 9 12.603 1.812 0.807 0.886 1.000 0.875 CB 0.983 9 residues pruned to eliminate duplicates Z: 9 6.524 1.643 0.268 0.358 1.000 0.750 CB 1.289 9 residues pruned to eliminate duplicates Z: 24 13.499 1.868 0.489 0.382 0.913 0.609 CB 1.256 22 residues pruned to eliminate duplicates Z: 15 11.845 1.921 0.261 0.652 0.857 0.786 CA 1.324 15 residues pruned to eliminate duplicates Z: 6 7.130 1.506 0.868 0.774 0.800 0.600 CB 1.112 6 residues pruned to eliminate duplicates Z: 20 33.596 2.051 0.913 0.938 1.000 0.684 CB 1.367 20 residues pruned to eliminate duplicates Z: 21 31.891 1.959 0.982 0.923 1.000 0.650 CB 1.291 21 residues pruned to eliminate duplicates Z: 6 8.832 2.103 0.447 0.602 1.000 0.800 CB 1.177 6 residues pruned to eliminate duplicates Z: 14 8.254 1.767 0.392 0.396 0.846 0.462 CB 1.228 14 residues pruned to eliminate duplicates Z: 7 2.506 1.417 0.223 0.401 0.833 0.667 N 0.786 7 residues pruned to eliminate duplicates Z: 6 3.550 1.770 0.653 0.875 0.800 0.600 CB 0.493 Z: 9 20.658 2.052 0.906 0.847 1.000 0.875 CA 1.386 10 residues pruned to eliminate duplicates 6 1.961 1.138 0.113 0.403 1.000 0.800 N 0.766 ? Z: 7 3.265 1.465 -0.155 0.393 1.000 0.500 CB 1.205 Z: 7 3.068 1.455 0.494 0.610 0.833 0.833 CB 0.623 Z: 51 19.725 1.817 0.543 0.365 0.940 0.560 CB 1.224 51 residues pruned to eliminate duplicates 6 1.954 1.409 0.262 0.427 1.000 0.800 N 0.530 ? Z: 16 7.983 1.697 0.493 0.273 0.800 0.600 CA 1.316 16 residues pruned to eliminate duplicates Z: 10 4.821 1.572 0.199 0.339 0.889 0.333 CB 1.143 Z: 6 6.885 1.712 0.396 0.557 1.000 0.600 CB 1.219 7 residues pruned to eliminate duplicates Z: 12 7.778 1.697 0.409 0.399 0.818 0.455 CB 1.334 12 residues pruned to eliminate duplicates Z: 7 2.946 1.608 0.152 0.454 1.000 0.667 CB 0.680 7 residues pruned to eliminate duplicates Z: 23 11.844 1.870 0.500 0.305 0.909 0.500 CB 1.230 23 residues pruned to eliminate duplicates Z: 10 12.460 1.772 0.550 0.899 1.000 0.889 CB 1.080 10 residues pruned to eliminate duplicates Z: 17 18.811 1.995 0.581 0.539 1.000 0.500 CB 1.435 17 residues pruned to eliminate duplicates Z: 31 11.836 1.828 0.456 0.404 0.767 0.500 CB 1.172 31 residues pruned to eliminate duplicates Z: 6 4.503 1.405 0.672 0.598 1.000 0.400 CB 0.781 Z: 19 28.102 1.921 0.847 0.875 1.000 0.611 CB 1.358 19 residues pruned to eliminate duplicates Z: 10 3.218 1.538 0.293 0.217 0.667 0.222 CB 1.128 Z: 11 8.485 1.748 0.317 0.786 1.000 0.600 CB 0.906 11 residues pruned to eliminate duplicates Z: 16 11.846 1.848 0.550 0.387 0.933 0.533 CB 1.290 16 residues pruned to eliminate duplicates Z: 8 9.468 1.925 0.340 0.669 1.000 0.571 CB 1.187 8 residues pruned to eliminate duplicates Z: 20 12.957 1.835 0.484 0.366 0.895 0.632 CB 1.409 20 residues pruned to eliminate duplicates Z: 31 19.275 1.888 0.578 0.421 0.967 0.700 CB 1.327 31 residues pruned to eliminate duplicates Z: 6 3.876 1.385 0.883 0.340 0.800 0.600 CB 0.989 Z: 14 4.445 1.482 0.348 0.391 0.846 0.615 CB 0.819 Z: 14 9.397 1.706 0.573 0.528 0.923 0.462 CB 1.023 11 residues pruned to eliminate duplicates Z: 11 6.483 1.564 0.165 0.533 0.900 0.700 CB 1.210 9 residues pruned to eliminate duplicates Z: 9 7.509 1.772 0.495 0.404 0.750 0.500 CA 1.478 9 residues pruned to eliminate duplicates Z: 11 6.682 1.570 0.910 0.415 1.000 0.400 CB 0.770 13 residues pruned to eliminate duplicates Z: 10 11.772 1.623 0.586 0.840 1.000 1.000 CB 1.137 9 residues pruned to eliminate duplicates Z: 12 8.614 1.652 0.609 0.409 0.909 0.455 CB 1.182 12 residues pruned to eliminate duplicates Z: 6 8.653 1.834 0.397 0.866 1.000 0.800 CB 1.105 6 residues pruned to eliminate duplicates Z: 6 2.991 1.478 0.776 0.297 0.800 0.400 CB 0.799 Z: 14 4.154 1.633 0.327 0.475 0.769 0.538 CB 0.709 9 residues pruned to eliminate duplicates Z: 12 3.508 1.464 0.449 0.353 0.727 0.545 N 0.804 Z: 6 4.237 1.663 0.065 0.841 1.000 0.400 CB 0.798 6 residues pruned to eliminate duplicates Z: 6 3.452 1.391 0.399 0.527 0.800 0.400 N 0.966 6 residues pruned to eliminate duplicates Z: 7 9.559 1.800 0.563 0.646 0.833 0.667 CA 1.452 7 residues pruned to eliminate duplicates Z: 18 13.556 1.855 0.476 0.413 0.941 0.588 N 1.397 18 residues pruned to eliminate duplicates Z: 6 3.145 1.599 0.089 0.818 1.000 0.400 CB 0.613 6 residues pruned to eliminate duplicates Z: 6 4.860 1.729 0.100 0.424 1.000 0.600 CB 1.237 7 residues pruned to eliminate duplicates Z: 16 7.811 1.753 0.456 0.282 0.800 0.333 N 1.263 15 residues pruned to eliminate duplicates Z: 7 4.144 1.729 0.673 0.286 0.833 0.833 CB 0.893 7 residues pruned to eliminate duplicates Z: 10 4.055 1.381 0.460 0.253 0.889 0.556 N 1.001 Z: 8 9.068 1.734 0.879 0.577 1.000 0.857 CB 0.977 8 residues pruned to eliminate duplicates Z: 13 2.853 1.521 0.562 0.104 0.500 0.250 N 1.148 6 residues pruned to eliminate duplicates Z: 10 9.756 1.610 0.664 0.843 0.889 0.778 CB 1.017 10 residues pruned to eliminate duplicates Z: 6 3.928 1.147 0.920 0.849 0.800 0.600 CB 0.739 Z: 6 5.015 1.598 0.609 0.315 0.800 0.200 O 1.337 Z: 12 13.761 1.766 0.865 0.887 1.000 0.909 CB 0.908 12 residues pruned to eliminate duplicates 6 1.600 1.369 0.275 0.375 0.600 0.600 CB 0.781 ? Z: 10 5.591 1.565 0.474 0.476 0.778 0.556 CB 1.065 10 residues pruned to eliminate duplicates Z: 48 23.140 1.850 0.507 0.475 0.957 0.702 CB 1.297 48 residues pruned to eliminate duplicates Z: 7 2.153 1.573 0.001 0.302 0.833 0.333 CB 0.836 Z: 19 9.622 1.729 0.511 0.298 0.833 0.444 CB 1.305 19 residues pruned to eliminate duplicates 7 1.415 1.414 0.450 0.121 0.667 0.333 CB 0.681 ? Z: 6 3.205 1.417 0.066 0.390 1.000 0.400 CB 1.066 6 residues pruned to eliminate duplicates Z: 20 9.614 1.696 0.621 0.374 0.842 0.632 CB 1.090 20 residues pruned to eliminate duplicates Z: 7 2.426 1.331 0.503 0.245 1.000 0.667 CB 0.665 7 residues pruned to eliminate duplicates Z: 11 17.365 1.950 0.428 0.876 1.000 1.000 CA 1.433 11 residues pruned to eliminate duplicates Z: 8 6.010 1.632 0.484 0.611 0.857 0.714 N 0.985 10 residues pruned to eliminate duplicates Z: 18 11.198 1.690 0.543 0.444 0.882 0.706 CB 1.251 18 residues pruned to eliminate duplicates Z: 10 15.405 1.841 0.486 0.873 1.000 0.889 CA 1.367 11 residues pruned to eliminate duplicates Z: 7 4.554 1.586 0.379 0.465 1.000 0.500 CB 0.881 9 residues pruned to eliminate duplicates Z: 7 5.966 1.719 0.482 0.840 1.000 1.000 CB 0.713 7 residues pruned to eliminate duplicates Z: 6 5.442 1.423 0.735 0.436 1.000 0.800 N 1.053 6 residues pruned to eliminate duplicates Z: 20 7.771 1.594 0.422 0.325 0.895 0.632 CB 1.065 20 residues pruned to eliminate duplicates Z: 9 3.523 1.256 0.434 0.406 0.875 0.250 N 0.873 Z: 11 7.588 1.543 0.538 0.570 0.800 0.400 N 1.182 8 residues pruned to eliminate duplicates Z: 10 12.119 1.804 0.311 0.890 1.000 0.667 CB 1.229 10 residues pruned to eliminate duplicates Z: 7 4.676 1.594 0.331 0.470 0.833 0.667 CB 1.114 Z: 6 4.031 1.363 0.590 0.482 0.800 0.600 CB 1.059 6 residues pruned to eliminate duplicates Z: 9 2.798 1.415 0.513 0.350 0.625 0.500 CB 0.870 9 residues pruned to eliminate duplicates 7 1.603 1.633 0.442 0.534 0.500 0.500 CB 0.538 ? Z: 34 14.982 1.871 0.490 0.322 0.909 0.515 CB 1.253 34 residues pruned to eliminate duplicates Z: 19 29.008 1.869 0.787 0.928 1.000 0.778 N 1.434 19 residues pruned to eliminate duplicates Z: 7 2.651 1.553 0.210 0.385 0.833 0.500 CB 0.781 Z: 16 21.964 1.985 1.070 0.911 1.000 0.467 CB 0.978 16 residues pruned to eliminate duplicates Z: 21 27.220 1.940 0.886 0.888 0.900 0.700 CB 1.331 21 residues pruned to eliminate duplicates Z: 6 2.745 1.358 0.680 0.492 0.800 0.800 N 0.678 Z: 16 28.965 1.971 1.227 0.931 1.000 0.667 CB 1.191 15 residues pruned to eliminate duplicates Z: 7 4.951 1.773 0.062 0.836 1.000 0.833 CB 0.804 7 residues pruned to eliminate duplicates Z: 18 32.335 1.962 0.851 0.942 1.000 0.765 CB 1.497 18 residues pruned to eliminate duplicates 6 -1.039 1.639 1.272 0.850 1.000 1.000 CB-0.092 ? Z: 20 28.666 1.991 1.063 0.891 0.947 0.684 CB 1.215 20 residues pruned to eliminate duplicates Z: 8 3.881 1.294 0.272 0.505 1.000 0.429 N 0.887 Z: 7 9.406 1.577 0.859 0.876 1.000 0.833 CB 0.952 7 residues pruned to eliminate duplicates Z: 9 11.876 1.893 0.326 0.715 0.875 0.625 CA 1.574 9 residues pruned to eliminate duplicates 6 1.637 1.360 0.293 0.294 0.800 0.800 CB 0.655 ? Z: 11 13.418 1.725 0.780 0.889 1.000 0.600 CB 0.995 15 residues pruned to eliminate duplicates Z: 23 25.421 1.784 0.828 0.909 1.000 0.545 CB 1.179 23 residues pruned to eliminate duplicates Z: 13 7.602 1.620 0.292 0.545 0.833 0.667 CB 1.204 13 residues pruned to eliminate duplicates Z: 6 3.630 1.636 0.538 0.427 0.800 0.400 CB 0.870 5 residues pruned to eliminate duplicates Z: 8 4.036 1.430 0.302 0.451 0.857 0.286 N 1.005 10 residues pruned to eliminate duplicates Z: 10 3.289 1.645 0.014 0.428 0.778 0.556 CB 0.911 10 residues pruned to eliminate duplicates Z: 7 2.480 1.451 0.619 0.377 0.667 0.500 CB 0.738 7 residues pruned to eliminate duplicates Z: 7 8.806 1.781 0.432 0.719 1.000 0.833 CA 1.157 7 residues pruned to eliminate duplicates Z: 6 5.128 1.651 0.223 0.665 0.800 0.800 CB 1.218 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 7.286 1.696 0.248 0.748 1.000 0.800 CB 0.872 11 residues pruned to eliminate duplicates Z: 11 7.142 1.668 0.340 0.722 0.900 0.700 CB 0.919 11 residues pruned to eliminate duplicates Z: 10 9.258 1.731 0.271 0.718 1.000 0.889 CA 1.151 10 residues pruned to eliminate duplicates Z: 10 9.959 1.796 0.328 0.816 1.000 0.889 CB 1.058 10 residues pruned to eliminate duplicates Z: 10 8.343 1.762 0.343 0.856 1.000 0.778 CB 0.867 10 residues pruned to eliminate duplicates Z: 6 6.651 1.789 0.358 0.859 1.000 0.800 CB 0.901 6 residues pruned to eliminate duplicates Z: 9 9.001 1.746 0.348 0.816 1.000 0.625 CB 1.027 9 residues pruned to eliminate duplicates Z: 7 10.882 1.946 0.536 0.848 1.000 1.000 CB 1.102 7 residues pruned to eliminate duplicates Z: 10 9.148 1.740 0.902 0.864 1.000 0.778 CB 0.676 10 residues pruned to eliminate duplicates Z: 11 9.716 1.644 0.339 0.742 1.000 0.700 CB 1.124 12 residues pruned to eliminate duplicates Z: 9 10.106 1.784 0.378 0.838 0.875 0.625 CA 1.242 9 residues pruned to eliminate duplicates Z: 10 10.114 1.798 0.268 0.737 1.000 0.556 CB 1.195 11 residues pruned to eliminate duplicates Z: 9 11.734 1.862 0.314 0.827 1.000 0.750 CB 1.277 9 residues pruned to eliminate duplicates Z: 8 12.480 1.892 0.337 0.859 1.000 0.714 CA 1.372 8 residues pruned to eliminate duplicates Z: 12 7.265 1.672 0.089 0.617 1.000 0.727 CB 1.076 12 residues pruned to eliminate duplicates Z: 11 8.892 1.786 0.148 0.703 1.000 0.800 CB 1.140 11 residues pruned to eliminate duplicates Z: 19 12.594 1.777 0.256 0.631 0.944 0.889 CA 1.245 30 residues pruned to eliminate duplicates Z: 12 12.638 1.681 0.435 0.832 1.000 0.818 CA 1.186 10 residues pruned to eliminate duplicates Z: 11 13.189 1.744 0.447 0.868 1.000 0.700 CB 1.208 10 residues pruned to eliminate duplicates Z: 10 11.078 1.649 0.318 0.865 1.000 0.889 CB 1.244 10 residues pruned to eliminate duplicates Z: 14 9.015 1.630 0.331 0.736 0.846 0.538 CB 1.101 14 residues pruned to eliminate duplicates Z: 9 13.152 1.791 0.485 0.880 1.000 0.875 CB 1.268 9 residues pruned to eliminate duplicates Z: 17 11.197 1.716 0.424 0.595 0.938 0.625 CB 1.116 12 residues pruned to eliminate duplicates Z: 11 13.476 1.743 0.591 0.850 1.000 0.400 CA 1.137 11 residues pruned to eliminate duplicates Z: 18 9.430 1.644 0.383 0.494 0.941 0.529 CB 1.075 18 residues pruned to eliminate duplicates Z: 16 10.852 1.633 0.392 0.639 1.000 0.533 CB 1.082 18 residues pruned to eliminate duplicates Z: 12 10.458 1.606 0.426 0.824 0.909 0.636 CB 1.144 12 residues pruned to eliminate duplicates Z: 33 13.067 1.750 0.414 0.396 0.969 0.688 CB 1.075 34 residues pruned to eliminate duplicates Z: 7 2.095 1.233 0.014 0.422 0.833 0.500 N 0.890 7 residues pruned to eliminate duplicates Z: 33 15.863 1.842 0.457 0.350 0.906 0.594 CB 1.356 33 residues pruned to eliminate duplicates Z: 32 10.493 1.785 0.369 0.342 0.871 0.613 CB 1.052 32 residues pruned to eliminate duplicates Z: 40 13.170 1.819 0.517 0.279 0.872 0.615 CB 1.126 40 residues pruned to eliminate duplicates Z: 34 10.501 1.716 0.339 0.312 0.909 0.667 CB 1.077 34 residues pruned to eliminate duplicates Z: 20 9.820 1.792 0.445 0.312 0.842 0.526 CB 1.272 20 residues pruned to eliminate duplicates Z: 46 15.406 1.794 0.459 0.310 0.889 0.644 CB 1.219 46 residues pruned to eliminate duplicates Z: 41 14.903 1.810 0.423 0.312 0.925 0.600 CB 1.218 41 residues pruned to eliminate duplicates Z: 33 13.209 1.767 0.479 0.337 0.906 0.719 CB 1.178 33 residues pruned to eliminate duplicates Z: 40 18.284 1.861 0.617 0.345 0.897 0.564 CB 1.283 40 residues pruned to eliminate duplicates Z: 33 11.673 1.717 0.426 0.337 0.906 0.594 CB 1.111 33 residues pruned to eliminate duplicates Z: 31 13.955 1.782 0.480 0.363 0.967 0.667 CB 1.158 31 residues pruned to eliminate duplicates Z: 27 10.512 1.743 0.523 0.360 0.731 0.615 CB 1.236 27 residues pruned to eliminate duplicates Z: 33 11.850 1.718 0.433 0.350 0.906 0.562 CB 1.105 33 residues pruned to eliminate duplicates Z: 26 16.647 1.943 0.261 0.547 0.920 0.760 CB 1.411 26 residues pruned to eliminate duplicates Z: 11 9.666 1.980 0.288 0.373 0.900 0.700 N 1.525 11 residues pruned to eliminate duplicates Z: 11 8.312 1.978 0.195 0.418 0.900 0.700 CB 1.346 11 residues pruned to eliminate duplicates Z: 19 8.626 1.716 0.395 0.290 0.944 0.722 CB 1.138 19 residues pruned to eliminate duplicates Z: 12 6.447 1.866 0.247 0.210 0.909 0.636 CA 1.295 12 residues pruned to eliminate duplicates Z: 11 8.829 1.957 0.218 0.324 1.000 0.700 CA 1.421 11 residues pruned to eliminate duplicates Z: 12 7.827 1.867 0.309 0.343 0.909 0.545 CA 1.259 12 residues pruned to eliminate duplicates Z: 14 8.221 1.911 0.232 0.293 0.846 0.692 CB 1.443 14 residues pruned to eliminate duplicates Z: 23 12.460 1.942 0.312 0.421 0.864 0.591 CB 1.312 23 residues pruned to eliminate duplicates Z: 31 21.054 1.949 0.332 0.613 0.933 0.800 CA 1.425 31 residues pruned to eliminate duplicates Z: 22 11.252 1.922 0.233 0.372 0.857 0.667 CB 1.385 22 residues pruned to eliminate duplicates Z: 21 15.494 1.961 0.472 0.480 0.900 0.800 CB 1.361 21 residues pruned to eliminate duplicates Z: 30 20.484 1.916 0.404 0.571 0.966 0.655 CB 1.369 30 residues pruned to eliminate duplicates Z: 33 20.331 1.922 0.361 0.593 0.938 0.812 CB 1.341 33 residues pruned to eliminate duplicates Z: 31 15.583 1.912 0.252 0.510 0.867 0.567 CB 1.358 31 residues pruned to eliminate duplicates Z: 33 22.847 1.910 0.531 0.550 0.938 0.656 CA 1.404 33 residues pruned to eliminate duplicates Z: 21 25.193 1.927 0.587 0.788 1.000 0.900 CB 1.430 21 residues pruned to eliminate duplicates Z: 32 25.407 1.964 0.604 0.600 0.935 0.677 CB 1.408 32 residues pruned to eliminate duplicates Z: 34 24.064 1.920 0.482 0.658 0.939 0.697 CB 1.354 34 residues pruned to eliminate duplicates Z: 17 29.264 2.004 0.814 0.896 1.000 0.750 CB 1.441 17 residues pruned to eliminate duplicates Z: 27 17.754 1.773 0.626 0.653 0.885 0.654 CB 1.185 27 residues pruned to eliminate duplicates Z: 33 23.999 1.932 0.688 0.602 0.844 0.500 CB 1.399 33 residues pruned to eliminate duplicates Z: 34 27.921 1.904 0.689 0.656 0.939 0.606 CA 1.392 33 residues pruned to eliminate duplicates Z: 19 30.521 1.877 0.924 0.910 1.000 0.556 CB 1.413 19 residues pruned to eliminate duplicates Z: 17 28.770 1.944 1.068 0.884 0.875 0.500 CB 1.478 17 residues pruned to eliminate duplicates Z: 34 24.347 1.943 0.572 0.616 0.909 0.667 CB 1.367 34 residues pruned to eliminate duplicates Z: 19 29.596 1.913 1.029 0.868 0.944 0.556 CB 1.391 19 residues pruned to eliminate duplicates Z: 19 30.039 1.911 0.941 0.890 0.944 0.722 CB 1.454 19 residues pruned to eliminate duplicates Z: 18 27.597 1.927 1.079 0.872 0.941 0.412 CB 1.294 18 residues pruned to eliminate duplicates Z: 8 3.565 1.554 0.725 0.479 0.571 0.429 CB 0.898 8 residues pruned to eliminate duplicates Z: 7 3.856 1.551 0.250 0.629 0.667 0.333 CB 1.078 7 residues pruned to eliminate duplicates Z: 19 16.869 1.893 0.604 0.582 0.889 0.722 CB 1.361 19 residues pruned to eliminate duplicates Z: 18 15.460 1.909 0.632 0.656 0.882 0.412 CB 1.179 18 residues pruned to eliminate duplicates Z: 14 15.580 2.051 0.533 0.710 0.846 0.692 CB 1.343 14 residues pruned to eliminate duplicates Z: 15 18.350 2.014 0.832 0.678 0.786 0.643 CB 1.437 15 residues pruned to eliminate duplicates Z: 14 15.178 2.023 0.480 0.726 0.846 0.769 CA 1.356 14 residues pruned to eliminate duplicates Z: 15 15.118 1.979 0.683 0.657 0.786 0.643 CB 1.335 15 residues pruned to eliminate duplicates Z: 15 16.245 2.015 0.569 0.674 0.786 0.500 CB 1.489 15 residues pruned to eliminate duplicates Z: 14 17.029 2.069 0.580 0.724 0.846 0.615 CB 1.394 14 residues pruned to eliminate duplicates Z: 15 18.863 1.966 0.793 0.722 0.857 0.571 CB 1.366 15 residues pruned to eliminate duplicates Z: 24 16.057 1.893 0.594 0.658 0.826 0.609 CB 1.159 24 residues pruned to eliminate duplicates Z: 19 12.421 1.888 0.363 0.375 0.889 0.556 CA 1.462 19 residues pruned to eliminate duplicates Z: 8 4.700 1.335 0.376 0.508 1.000 0.714 CB 0.959 8 residues pruned to eliminate duplicates Z: 13 8.581 1.660 0.490 0.351 1.000 0.667 CA 1.177 13 residues pruned to eliminate duplicates Z: 13 8.842 1.941 0.318 0.315 0.833 0.500 CA 1.470 13 residues pruned to eliminate duplicates Z: 23 12.472 1.832 0.344 0.305 0.909 0.500 CA 1.476 23 residues pruned to eliminate duplicates Z: 19 12.824 1.855 0.429 0.389 0.889 0.444 CA 1.444 19 residues pruned to eliminate duplicates Z: 23 12.602 1.779 0.549 0.334 0.818 0.636 CA 1.428 25 residues pruned to eliminate duplicates Z: 7 4.002 1.651 0.267 0.360 0.833 0.833 N 1.089 7 residues pruned to eliminate duplicates Z: 19 8.160 1.827 0.471 0.236 0.722 0.444 CA 1.345 19 residues pruned to eliminate duplicates Z: 24 11.605 1.834 0.362 0.314 0.826 0.478 CB 1.441 24 residues pruned to eliminate duplicates Z: 16 11.408 1.939 0.488 0.323 0.867 0.467 CA 1.431 16 residues pruned to eliminate duplicates Z: 24 12.722 1.859 0.458 0.274 0.826 0.348 CB 1.531 24 residues pruned to eliminate duplicates Z: 27 11.315 1.825 0.349 0.257 0.846 0.308 CB 1.408 27 residues pruned to eliminate duplicates 9 1.985 1.549 0.421 0.186 0.625 0.375 CB 0.743 ? Z: 14 9.889 1.854 0.466 0.250 0.923 0.538 CB 1.458 14 residues pruned to eliminate duplicates Z: 19 5.368 1.604 0.416 0.288 0.778 0.389 CB 0.908 19 residues pruned to eliminate duplicates Z: 13 7.666 1.724 0.675 0.351 0.750 0.583 CB 1.200 13 residues pruned to eliminate duplicates Z: 16 9.747 1.773 0.696 0.293 0.800 0.400 CB 1.318 16 residues pruned to eliminate duplicates Z: 21 8.961 1.776 0.482 0.298 0.850 0.400 CB 1.123 21 residues pruned to eliminate duplicates Z: 19 12.979 1.748 0.673 0.379 0.889 0.667 CB 1.340 19 residues pruned to eliminate duplicates Z: 11 11.898 2.036 0.592 0.345 0.900 0.600 CA 1.526 11 residues pruned to eliminate duplicates Z: 13 11.071 1.987 0.510 0.353 0.833 0.500 CA 1.498 13 residues pruned to eliminate duplicates Z: 15 13.183 1.943 0.601 0.313 0.929 0.571 N 1.501 15 residues pruned to eliminate duplicates Z: 16 13.366 1.996 0.526 0.399 0.933 0.600 CB 1.350 16 residues pruned to eliminate duplicates Z: 14 8.771 1.802 0.448 0.400 0.769 0.692 CA 1.346 14 residues pruned to eliminate duplicates Z: 12 13.256 1.994 0.622 0.400 0.909 0.727 CB 1.511 12 residues pruned to eliminate duplicates Z: 10 7.411 1.813 0.623 0.355 0.778 0.556 CB 1.263 10 residues pruned to eliminate duplicates Z: 16 13.107 1.988 0.539 0.384 0.933 0.667 CB 1.341 16 residues pruned to eliminate duplicates Z: 20 11.612 1.849 0.472 0.348 0.947 0.579 CB 1.217 20 residues pruned to eliminate duplicates Z: 23 12.041 1.941 0.418 0.372 0.864 0.591 CB 1.239 23 residues pruned to eliminate duplicates Z: 27 16.010 1.935 0.401 0.509 0.923 0.731 CB 1.243 27 residues pruned to eliminate duplicates Z: 14 10.293 1.890 0.403 0.448 1.000 0.538 CA 1.135 14 residues pruned to eliminate duplicates Z: 26 16.219 1.912 0.500 0.409 1.000 0.680 CA 1.244 26 residues pruned to eliminate duplicates Z: 27 14.590 1.789 0.501 0.400 0.962 0.654 CB 1.231 27 residues pruned to eliminate duplicates Z: 29 16.801 1.907 0.482 0.485 0.964 0.500 CB 1.183 29 residues pruned to eliminate duplicates Z: 19 9.440 1.748 0.402 0.563 0.778 0.667 CB 1.098 19 residues pruned to eliminate duplicates Z: 14 17.208 2.008 0.449 0.896 1.000 0.846 CB 1.175 14 residues pruned to eliminate duplicates Z: 15 20.169 1.990 0.759 0.818 1.000 0.714 CB 1.168 15 residues pruned to eliminate duplicates Z: 15 24.339 2.041 0.925 0.895 1.000 0.643 CB 1.187 15 residues pruned to eliminate duplicates Z: 35 21.245 1.920 0.614 0.590 0.912 0.500 CB 1.183 35 residues pruned to eliminate duplicates Z: 15 24.780 2.031 0.886 0.887 1.000 0.500 CB 1.246 15 residues pruned to eliminate duplicates Z: 15 25.179 2.006 1.184 0.818 1.000 0.429 CB 1.165 15 residues pruned to eliminate duplicates Z: 15 25.295 2.020 1.183 0.920 1.000 0.714 CB 1.079 15 residues pruned to eliminate duplicates Z: 15 24.748 2.013 1.206 0.915 1.000 0.643 CB 1.052 15 residues pruned to eliminate duplicates Z: 15 21.605 2.007 1.210 0.835 0.929 0.500 CB 1.050 15 residues pruned to eliminate duplicates Z: 15 24.750 2.014 1.190 0.927 1.000 0.714 CB 1.051 15 residues pruned to eliminate duplicates Z: 15 25.794 1.989 1.281 0.908 1.000 0.500 CB 1.079 15 residues pruned to eliminate duplicates Z: 14 28.463 2.062 1.448 0.930 1.000 0.923 CB 1.094 16 residues pruned to eliminate duplicates Z: 16 26.663 1.995 1.442 0.923 1.000 0.733 CB 0.993 14 residues pruned to eliminate duplicates Z: 9 7.233 1.392 0.698 0.784 0.875 0.750 CA 0.963 7 residues pruned to eliminate duplicates Z: 6 6.266 1.654 0.324 0.799 1.000 0.600 CA 0.985 8 residues pruned to eliminate duplicates Z: 8 7.742 1.497 0.608 0.884 1.000 0.571 CB 0.878 8 residues pruned to eliminate duplicates Z: 9 7.451 1.484 0.385 0.764 0.875 0.625 CB 1.160 8 residues pruned to eliminate duplicates Z: 6 5.377 1.616 -0.002 0.839 1.000 0.400 CA 1.114 6 residues pruned to eliminate duplicates Z: 20 14.087 1.873 0.436 0.580 0.842 0.684 CB 1.321 20 residues pruned to eliminate duplicates Z: 18 17.034 1.979 0.571 0.662 0.882 0.765 CB 1.296 18 residues pruned to eliminate duplicates Z: 9 5.986 1.815 0.501 0.431 0.750 0.625 CB 1.112 9 residues pruned to eliminate duplicates Z: 21 13.550 1.825 0.416 0.544 0.900 0.700 CB 1.248 21 residues pruned to eliminate duplicates Z: 20 14.926 1.889 0.504 0.625 0.789 0.737 CB 1.358 25 residues pruned to eliminate duplicates Z: 13 12.061 1.743 0.512 0.646 0.833 0.583 CA 1.383 13 residues pruned to eliminate duplicates Z: 33 29.828 2.030 0.852 0.717 0.906 0.750 CB 1.272 38 residues pruned to eliminate duplicates Z: 11 12.885 1.956 0.430 0.815 0.800 0.700 CB 1.384 11 residues pruned to eliminate duplicates Z: 22 13.676 1.859 0.700 0.518 0.762 0.619 CB 1.218 22 residues pruned to eliminate duplicates Z: 19 14.430 1.963 0.559 0.645 0.833 0.778 CB 1.165 19 residues pruned to eliminate duplicates Z: 19 15.404 1.910 0.604 0.604 0.833 0.611 CB 1.288 19 residues pruned to eliminate duplicates Z: 19 20.007 1.984 0.785 0.625 0.944 0.611 CB 1.253 19 residues pruned to eliminate duplicates Z: 16 20.381 2.089 0.811 0.692 0.867 0.667 CB 1.347 16 residues pruned to eliminate duplicates Z: 17 18.943 2.036 0.850 0.678 0.875 0.688 CB 1.219 17 residues pruned to eliminate duplicates Z: 22 15.199 1.870 0.578 0.527 0.905 0.571 CB 1.210 22 residues pruned to eliminate duplicates 7 1.017 1.579 1.059 0.083 0.333 0.000 CB 0.657 ? Z: 6 5.278 1.653 0.071 0.599 1.000 0.600 CA 1.212 6 residues pruned to eliminate duplicates Z: 9 8.029 1.885 0.300 0.520 1.000 0.375 CB 1.135 8 residues pruned to eliminate duplicates Z: 6 2.432 1.294 0.546 0.277 0.800 0.400 N 0.874 5 residues pruned to eliminate duplicates Z: 6 2.690 1.335 0.367 0.456 0.800 0.800 N 0.862 6 residues pruned to eliminate duplicates Z: 6 8.692 1.797 0.536 0.697 0.800 0.600 N 1.471 6 residues pruned to eliminate duplicates Z: 10 3.773 1.591 0.252 0.334 0.667 0.333 N 1.137 10 residues pruned to eliminate duplicates Z: 10 8.464 1.661 0.609 0.512 0.778 0.444 N 1.341 9 residues pruned to eliminate duplicates 6 1.366 1.277 0.893 0.532 0.800 0.600 CB 0.306 ? Z: 7 4.297 1.368 0.818 0.500 0.833 0.833 CA 0.846 7 residues pruned to eliminate duplicates Z: 8 13.731 1.923 0.617 0.874 1.000 1.000 CB 1.215 9 residues pruned to eliminate duplicates Z: 8 13.086 1.893 0.573 0.829 1.000 0.571 CB 1.250 8 residues pruned to eliminate duplicates Z: 9 15.946 1.656 0.896 0.908 1.000 0.875 CB 1.275 8 residues pruned to eliminate duplicates Z: 9 9.637 1.789 0.505 0.853 1.000 0.500 CB 0.935 9 residues pruned to eliminate duplicates Z: 9 10.979 1.912 0.590 0.746 0.875 0.625 CB 1.172 9 residues pruned to eliminate duplicates Z: 6 10.098 1.916 0.428 0.749 1.000 0.400 CB 1.322 6 residues pruned to eliminate duplicates Z: 8 6.955 1.771 0.534 0.627 0.714 0.714 CB 1.202 8 residues pruned to eliminate duplicates Z: 10 7.846 1.477 0.712 0.595 1.000 0.667 CB 0.945 10 residues pruned to eliminate duplicates Z: 6 2.313 1.350 0.445 0.405 1.000 0.600 N 0.587 6 residues pruned to eliminate duplicates Z: 29 16.831 1.854 0.550 0.381 0.964 0.500 CB 1.302 29 residues pruned to eliminate duplicates Z: 33 14.685 1.832 0.570 0.385 0.875 0.594 CB 1.165 33 residues pruned to eliminate duplicates Z: 21 11.950 1.838 0.600 0.341 0.950 0.550 CB 1.138 21 residues pruned to eliminate duplicates Z: 27 12.258 1.886 0.337 0.377 0.885 0.500 CB 1.230 27 residues pruned to eliminate duplicates Z: 28 16.345 1.891 0.637 0.350 0.963 0.593 CB 1.241 28 residues pruned to eliminate duplicates Z: 24 11.542 1.870 0.785 0.295 0.913 0.478 CB 0.993 24 residues pruned to eliminate duplicates Z: 32 15.249 1.872 0.547 0.298 0.871 0.452 CB 1.360 32 residues pruned to eliminate duplicates Z: 32 15.085 1.894 0.542 0.317 0.839 0.484 CB 1.354 32 residues pruned to eliminate duplicates Z: 33 16.175 1.848 0.686 0.394 0.906 0.500 CB 1.132 33 residues pruned to eliminate duplicates Z: 29 16.975 1.891 0.665 0.385 0.929 0.571 CB 1.241 29 residues pruned to eliminate duplicates Z: 28 14.757 1.894 0.500 0.337 0.926 0.407 CB 1.290 28 residues pruned to eliminate duplicates Z: 32 16.316 1.889 0.581 0.333 0.935 0.581 CB 1.259 33 residues pruned to eliminate duplicates Z: 8 5.563 1.453 0.657 0.394 1.000 0.571 CB 0.978 8 residues pruned to eliminate duplicates Z: 23 14.939 1.832 0.751 0.369 0.909 0.727 CB 1.256 22 residues pruned to eliminate duplicates Z: 6 3.405 1.290 0.817 0.432 1.000 0.800 N 0.697 6 residues pruned to eliminate duplicates Z: 32 17.081 1.916 0.481 0.366 0.935 0.516 CB 1.334 32 residues pruned to eliminate duplicates Z: 31 16.918 1.942 0.476 0.383 0.900 0.567 CB 1.355 31 residues pruned to eliminate duplicates Z: 32 12.380 1.812 0.351 0.322 0.903 0.516 CB 1.224 32 residues pruned to eliminate duplicates Z: 6 4.612 1.869 0.393 0.241 0.800 0.600 CA 1.337 6 residues pruned to eliminate duplicates Z: 32 17.842 1.917 0.483 0.375 0.935 0.484 CB 1.377 32 residues pruned to eliminate duplicates Z: 35 11.178 1.846 0.282 0.316 0.794 0.412 CB 1.250 35 residues pruned to eliminate duplicates Z: 13 11.047 1.816 0.716 0.434 1.000 0.750 CB 1.096 12 residues pruned to eliminate duplicates 6 1.789 1.145 0.703 0.286 1.000 0.800 N 0.522 ? Z: 12 13.759 1.678 0.687 0.797 1.000 0.909 CA 1.129 12 residues pruned to eliminate duplicates Z: 16 9.311 1.661 0.771 0.357 0.933 0.667 CB 1.022 15 residues pruned to eliminate duplicates Z: 7 2.913 1.229 0.566 0.525 1.000 0.167 N 0.603 7 residues pruned to eliminate duplicates Z: 8 7.010 1.952 0.777 0.449 0.571 0.571 CA 1.409 8 residues pruned to eliminate duplicates Z: 15 15.110 1.911 0.432 0.742 0.929 0.786 CB 1.280 17 residues pruned to eliminate duplicates Z: 12 11.424 1.844 0.233 0.799 0.909 0.727 CB 1.283 12 residues pruned to eliminate duplicates Z: 18 15.154 1.942 0.470 0.649 0.824 0.765 CB 1.360 18 residues pruned to eliminate duplicates Z: 17 19.303 1.952 0.680 0.716 0.875 0.625 CB 1.384 17 residues pruned to eliminate duplicates Z: 17 16.162 1.964 0.532 0.696 0.875 0.812 CB 1.283 17 residues pruned to eliminate duplicates Z: 17 18.599 1.966 0.764 0.730 0.875 0.812 CB 1.246 17 residues pruned to eliminate duplicates Z: 13 11.344 1.941 0.331 0.663 0.833 0.667 CB 1.308 13 residues pruned to eliminate duplicates Z: 20 12.685 1.780 0.419 0.586 0.842 0.684 CB 1.260 20 residues pruned to eliminate duplicates Z: 20 12.056 1.759 0.616 0.534 0.789 0.526 CB 1.192 20 residues pruned to eliminate duplicates Z: 9 5.838 1.877 0.532 0.727 0.750 0.750 CB 0.780 9 residues pruned to eliminate duplicates Z: 9 14.283 1.854 0.692 0.775 1.000 0.625 CB 1.263 9 residues pruned to eliminate duplicates Z: 10 13.035 1.849 0.654 0.879 0.889 0.667 CB 1.159 10 residues pruned to eliminate duplicates Z: 13 6.489 1.547 0.399 0.465 0.833 0.667 CB 1.077 14 residues pruned to eliminate duplicates Z: 6 2.769 1.146 0.725 0.427 0.800 0.200 CA 0.845 5 residues pruned to eliminate duplicates 6 1.651 0.874 0.980 0.723 0.800 0.600 C 0.436 ? Z: 6 6.086 1.522 0.548 0.410 1.000 0.400 CB 1.270 4 residues pruned to eliminate duplicates Z: 7 5.060 1.426 0.915 0.346 0.833 0.500 O 1.073 7 residues pruned to eliminate duplicates Z: 18 14.302 1.941 0.480 0.436 0.882 0.765 CB 1.461 18 residues pruned to eliminate duplicates Z: 21 11.975 1.911 0.421 0.416 0.800 0.550 CB 1.346 21 residues pruned to eliminate duplicates Z: 19 15.977 1.994 0.580 0.422 0.889 0.611 CB 1.459 19 residues pruned to eliminate duplicates Z: 23 13.806 1.937 0.390 0.418 0.909 0.455 CB 1.309 23 residues pruned to eliminate duplicates Z: 20 14.530 1.986 0.482 0.450 0.895 0.632 CB 1.332 20 residues pruned to eliminate duplicates Z: 20 15.757 1.964 0.509 0.484 0.895 0.579 CB 1.386 20 residues pruned to eliminate duplicates Z: 21 13.812 1.954 0.480 0.428 0.900 0.550 CB 1.278 21 residues pruned to eliminate duplicates Z: 26 15.696 1.938 0.426 0.445 0.880 0.640 CB 1.365 26 residues pruned to eliminate duplicates Z: 28 12.922 1.868 0.322 0.426 0.889 0.630 CB 1.223 28 residues pruned to eliminate duplicates Z: 23 12.971 1.944 0.453 0.383 0.864 0.591 CB 1.283 23 residues pruned to eliminate duplicates Z: 22 13.161 1.940 0.450 0.359 0.857 0.571 CB 1.386 22 residues pruned to eliminate duplicates Z: 25 14.021 1.889 0.541 0.398 0.875 0.625 CB 1.252 25 residues pruned to eliminate duplicates Z: 21 13.216 1.943 0.401 0.437 0.850 0.700 CB 1.364 21 residues pruned to eliminate duplicates Z: 15 6.882 1.547 0.503 0.304 0.857 0.357 CB 1.147 10 residues pruned to eliminate duplicates Z: 6 5.086 1.489 0.807 0.478 1.000 0.800 CA 0.865 7 residues pruned to eliminate duplicates Z: 6 4.240 1.572 0.368 0.347 0.800 0.400 CB 1.303 6 residues pruned to eliminate duplicates Z: 10 5.010 1.747 0.221 0.372 0.778 0.556 CB 1.155 10 residues pruned to eliminate duplicates Z: 11 6.385 1.804 0.272 0.383 0.800 0.500 CB 1.246 11 residues pruned to eliminate duplicates Z: 10 3.828 1.816 0.472 0.346 0.667 0.556 CB 0.846 10 residues pruned to eliminate duplicates Z: 22 13.289 1.922 0.381 0.519 0.905 0.571 CB 1.185 22 residues pruned to eliminate duplicates Z: 12 8.833 1.468 0.501 0.596 0.909 0.545 N 1.212 12 residues pruned to eliminate duplicates Z: 14 7.590 1.729 0.312 0.383 0.923 0.615 CB 1.138 12 residues pruned to eliminate duplicates Z: 7 2.140 1.358 0.236 0.413 0.667 0.500 CB 0.855 7 residues pruned to eliminate duplicates Z: 23 13.426 1.787 0.446 0.544 0.864 0.545 CB 1.228 22 residues pruned to eliminate duplicates Z: 6 2.150 1.412 0.270 0.344 0.600 0.400 CA 1.059 6 residues pruned to eliminate duplicates Z: 8 6.230 1.684 0.518 0.767 0.857 0.857 CB 0.849 8 residues pruned to eliminate duplicates Z: 10 4.758 1.625 0.477 0.407 1.000 0.556 CB 0.728 10 residues pruned to eliminate duplicates Z: 7 5.517 1.893 0.081 0.682 1.000 0.667 CB 0.931 7 residues pruned to eliminate duplicates Z: 8 3.595 1.769 0.356 0.491 0.857 0.714 CB 0.667 8 residues pruned to eliminate duplicates Z: 11 6.632 1.604 0.632 0.615 0.800 0.500 CB 0.898 11 residues pruned to eliminate duplicates Z: 10 6.712 1.787 0.528 0.821 1.000 0.667 CB 0.621 10 residues pruned to eliminate duplicates Z: 8 8.298 1.753 0.508 0.610 1.000 0.429 CB 1.069 6 residues pruned to eliminate duplicates Z: 9 6.453 1.528 0.385 0.812 1.000 0.875 CB 0.821 7 residues pruned to eliminate duplicates Z: 12 14.878 1.804 0.394 0.904 1.000 0.909 CB 1.271 12 residues pruned to eliminate duplicates Z: 11 12.297 1.927 0.412 0.807 0.900 0.800 CB 1.215 11 residues pruned to eliminate duplicates Z: 11 10.975 1.937 0.132 0.795 1.000 0.800 CB 1.222 10 residues pruned to eliminate duplicates Z: 10 15.005 2.143 0.120 0.898 1.000 0.889 CB 1.491 12 residues pruned to eliminate duplicates Z: 11 14.114 1.996 0.220 0.892 1.000 1.000 CB 1.316 11 residues pruned to eliminate duplicates Z: 10 14.655 2.148 -0.007 0.901 1.000 0.889 CB 1.635 10 residues pruned to eliminate duplicates Z: 12 11.879 1.865 0.024 0.914 1.000 0.818 CA 1.327 12 residues pruned to eliminate duplicates Z: 10 14.699 1.960 0.713 0.767 0.889 0.778 CA 1.296 10 residues pruned to eliminate duplicates Z: 12 15.654 1.815 0.751 0.609 1.000 0.545 CA 1.340 12 residues pruned to eliminate duplicates Z: 10 14.823 1.926 0.654 0.750 1.000 0.778 CA 1.241 10 residues pruned to eliminate duplicates Z: 11 15.741 1.876 0.676 0.677 1.000 0.700 CA 1.345 11 residues pruned to eliminate duplicates Z: 11 17.949 1.972 0.703 0.820 1.000 0.700 CA 1.281 11 residues pruned to eliminate duplicates Z: 27 18.833 1.863 0.449 0.650 0.962 0.846 CB 1.237 27 residues pruned to eliminate duplicates Z: 19 17.719 1.925 0.428 0.807 0.944 0.833 CA 1.231 19 residues pruned to eliminate duplicates Z: 20 16.179 1.859 0.441 0.796 0.895 0.737 CA 1.195 20 residues pruned to eliminate duplicates Z: 16 16.074 1.951 0.645 0.735 0.867 0.667 CA 1.209 16 residues pruned to eliminate duplicates Z: 20 27.218 1.935 0.842 0.830 1.000 0.684 CA 1.318 20 residues pruned to eliminate duplicates Z: 48 20.637 1.861 0.532 0.498 0.809 0.532 CB 1.309 60 residues pruned to eliminate duplicates Z: 20 26.288 1.860 0.765 0.907 1.000 0.737 CA 1.306 20 residues pruned to eliminate duplicates Z: 18 26.268 1.940 0.747 0.847 1.000 0.529 CB 1.395 18 residues pruned to eliminate duplicates Z: 16 17.082 1.862 0.997 0.793 0.867 0.333 CB 1.059 16 residues pruned to eliminate duplicates Z: 22 16.771 1.836 0.674 0.750 0.905 0.619 CB 1.053 22 residues pruned to eliminate duplicates Z: 20 24.174 1.866 0.876 0.847 0.947 0.579 CA 1.241 20 residues pruned to eliminate duplicates Z: 20 22.732 1.858 0.823 0.875 0.895 0.632 CB 1.251 20 residues pruned to eliminate duplicates Z: 19 30.188 1.920 0.970 0.949 1.000 0.667 CB 1.299 19 residues pruned to eliminate duplicates Z: 19 23.387 1.890 1.087 0.828 0.944 0.444 CB 1.114 19 residues pruned to eliminate duplicates Z: 6 4.661 1.409 0.593 0.780 0.800 0.400 CB 0.907 6 residues pruned to eliminate duplicates Z: 22 25.930 1.823 0.971 0.791 1.000 0.524 CA 1.219 22 residues pruned to eliminate duplicates Z: 24 23.669 1.786 0.846 0.823 0.957 0.522 CA 1.183 24 residues pruned to eliminate duplicates Z: 24 21.267 1.697 0.912 0.765 0.913 0.348 CB 1.183 24 residues pruned to eliminate duplicates Z: 22 27.040 1.804 1.000 0.901 0.952 0.524 CB 1.226 22 residues pruned to eliminate duplicates Z: 23 13.970 1.742 0.478 0.425 1.000 0.636 CB 1.250 23 residues pruned to eliminate duplicates Z: 20 12.545 1.797 0.453 0.374 0.947 0.579 CB 1.332 20 residues pruned to eliminate duplicates Z: 6 4.214 1.480 0.191 0.501 1.000 0.400 CB 1.069 6 residues pruned to eliminate duplicates Z: 20 11.394 1.850 0.427 0.344 0.895 0.579 CB 1.312 20 residues pruned to eliminate duplicates Z: 19 11.596 1.848 0.712 0.300 0.778 0.500 CA 1.389 19 residues pruned to eliminate duplicates Z: 13 9.550 1.818 0.508 0.330 0.833 0.667 CA 1.455 13 residues pruned to eliminate duplicates Z: 49 16.885 1.827 0.572 0.347 0.875 0.729 CB 1.145 49 residues pruned to eliminate duplicates Z: 18 11.909 1.922 0.382 0.317 0.941 0.706 CB 1.415 18 residues pruned to eliminate duplicates Z: 10 13.514 1.960 0.713 0.457 1.000 0.556 CB 1.403 10 residues pruned to eliminate duplicates Z: 33 15.942 1.799 0.682 0.334 0.875 0.594 CB 1.277 33 residues pruned to eliminate duplicates Z: 24 11.652 1.834 0.361 0.305 0.870 0.565 CB 1.391 24 residues pruned to eliminate duplicates Z: 24 10.851 1.837 0.467 0.260 0.870 0.522 CB 1.270 24 residues pruned to eliminate duplicates Z: 20 11.390 1.883 0.465 0.288 0.895 0.474 CB 1.344 20 residues pruned to eliminate duplicates Z: 23 11.835 1.850 0.472 0.270 0.909 0.500 CB 1.323 23 residues pruned to eliminate duplicates Z: 21 12.907 1.881 0.522 0.322 0.900 0.500 CB 1.364 21 residues pruned to eliminate duplicates Z: 20 11.245 1.787 0.465 0.325 0.895 0.579 CB 1.335 20 residues pruned to eliminate duplicates Z: 13 4.230 1.544 0.231 0.219 0.750 0.500 CB 1.191 13 residues pruned to eliminate duplicates Z: 31 8.693 1.669 0.487 0.249 0.767 0.367 CB 1.113 31 residues pruned to eliminate duplicates Z: 9 4.731 1.771 0.316 0.283 0.875 0.625 CB 1.047 9 residues pruned to eliminate duplicates Z: 10 3.938 1.785 0.193 0.292 0.778 0.556 CB 1.001 10 residues pruned to eliminate duplicates Z: 11 5.611 1.778 0.480 0.268 0.800 0.700 CB 1.097 11 residues pruned to eliminate duplicates Z: 21 13.431 1.860 0.522 0.382 0.900 0.700 CB 1.336 21 residues pruned to eliminate duplicates Z: 26 17.108 1.949 0.297 0.588 1.000 0.760 CB 1.244 26 residues pruned to eliminate duplicates Z: 27 15.771 1.903 0.328 0.493 0.962 0.692 CA 1.282 27 residues pruned to eliminate duplicates Z: 44 27.496 1.926 0.536 0.563 0.953 0.744 CB 1.398 44 residues pruned to eliminate duplicates Z: 28 12.592 1.816 0.375 0.465 0.889 0.630 CB 1.132 28 residues pruned to eliminate duplicates Z: 25 17.499 1.713 0.615 0.596 0.875 0.667 CB 1.346 25 residues pruned to eliminate duplicates Z: 24 11.904 1.830 0.467 0.483 0.826 0.609 CB 1.139 24 residues pruned to eliminate duplicates Z: 21 23.381 2.017 0.373 0.853 0.950 0.750 CA 1.468 21 residues pruned to eliminate duplicates Z: 39 24.507 1.917 0.555 0.510 0.947 0.632 CB 1.393 39 residues pruned to eliminate duplicates Z: 16 19.374 2.008 0.611 0.659 0.933 0.733 CA 1.429 16 residues pruned to eliminate duplicates Z: 21 17.082 1.919 0.387 0.691 0.900 0.700 CB 1.339 21 residues pruned to eliminate duplicates Z: 22 22.072 1.991 0.332 0.855 0.952 0.810 CB 1.407 22 residues pruned to eliminate duplicates Z: 16 22.246 1.974 0.656 0.790 0.933 0.667 CB 1.459 16 residues pruned to eliminate duplicates Z: 21 24.260 2.050 0.475 0.876 0.950 0.850 CB 1.373 21 residues pruned to eliminate duplicates Z: 24 23.133 1.938 0.549 0.808 0.870 0.783 CB 1.412 24 residues pruned to eliminate duplicates Z: 24 23.598 1.966 0.566 0.760 0.957 0.826 CB 1.326 24 residues pruned to eliminate duplicates Z: 18 33.302 2.156 0.684 0.916 1.000 0.882 CA 1.571 18 residues pruned to eliminate duplicates Z: 23 26.720 1.977 0.618 0.813 0.955 0.818 CB 1.421 23 residues pruned to eliminate duplicates Z: 20 32.971 2.092 0.791 0.918 1.000 0.737 CB 1.423 20 residues pruned to eliminate duplicates Z: 22 31.336 1.974 0.819 0.874 1.000 0.857 CB 1.386 22 residues pruned to eliminate duplicates Z: 19 33.554 2.066 0.805 0.939 1.000 0.778 CB 1.473 19 residues pruned to eliminate duplicates Z: 21 30.851 1.968 0.986 0.871 0.950 0.550 CB 1.355 21 residues pruned to eliminate duplicates Z: 18 34.500 2.117 0.923 0.901 1.000 0.471 CB 1.467 18 residues pruned to eliminate duplicates Z: 19 17.203 1.882 0.811 0.686 0.833 0.389 CB 1.204 19 residues pruned to eliminate duplicates Z: 19 37.129 2.047 1.187 0.920 1.000 0.556 CB 1.377 19 residues pruned to eliminate duplicates Z: 20 34.880 2.048 0.992 0.903 0.947 0.526 CB 1.475 20 residues pruned to eliminate duplicates 490 residues left after pruning, divided into chains as follows: A: 7 B: 31 C: 12 D: 33 E: 8 F: 91 G: 21 H: 10 I: 10 J: 13 K: 31 L: 14 M: 60 N: 10 O: 9 P: 24 Q: 53 R: 14 S: 39 CC for partial structure against native data = 35.95 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.379, Connect. = 0.665 for dens.mod. cycle 1 = 0.300, Contrast = 0.438, Connect. = 0.694 for dens.mod. cycle 2 = 0.300, Contrast = 0.513, Connect. = 0.730 for dens.mod. cycle 3 = 0.300, Contrast = 0.517, Connect. = 0.731 for dens.mod. cycle 4 = 0.300, Contrast = 0.524, Connect. = 0.733 for dens.mod. cycle 5 = 0.300, Contrast = 0.526, Connect. = 0.735 for dens.mod. cycle 6 = 0.300, Contrast = 0.530, Connect. = 0.736 for dens.mod. cycle 7 = 0.300, Contrast = 0.531, Connect. = 0.738 for dens.mod. cycle 8 = 0.300, Contrast = 0.534, Connect. = 0.739 for dens.mod. cycle 9 = 0.300, Contrast = 0.534, Connect. = 0.740 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2940 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 670 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 20.452 2.049 0.874 0.861 1.000 0.889 CB 1.304 B: 20 25.770 2.011 0.503 0.885 1.000 0.842 CB 1.413 C: 17 14.411 1.889 0.289 0.699 0.938 0.812 CA 1.316 D: 16 19.388 1.957 0.574 0.900 0.933 0.733 CB 1.244 16 residues pruned to eliminate duplicates E: 11 17.499 2.083 0.543 0.877 1.000 0.800 CB 1.250 F: 15 9.461 1.879 0.678 0.273 0.714 0.500 CB 1.452 G: 10 20.634 2.051 0.852 0.866 0.889 0.667 CB 1.491 11 residues pruned to eliminate duplicates H: 11 16.593 2.064 0.477 0.888 1.000 1.000 CB 1.240 11 residues pruned to eliminate duplicates I: 20 20.962 1.802 0.383 0.935 1.000 0.947 CA 1.344 J: 21 20.422 1.805 0.459 0.880 1.000 0.800 CA 1.256 K: 11 26.139 2.041 1.070 0.880 1.000 0.500 CB 1.417 10 residues pruned to eliminate duplicates L: 9 15.066 1.910 0.380 0.896 1.000 0.875 CB 1.447 M: 8 11.203 1.848 0.255 0.696 1.000 0.429 CB 1.525 N: 11 15.934 2.084 0.473 0.891 1.000 0.900 CB 1.180 11 residues pruned to eliminate duplicates O: 10 16.607 2.175 0.490 0.882 0.889 0.889 CB 1.390 10 residues pruned to eliminate duplicates P: 12 17.977 1.987 0.616 0.800 0.909 0.818 CA 1.428 11 residues pruned to eliminate duplicates Q: 12 22.368 1.983 0.741 0.845 1.000 0.818 CA 1.452 16 residues pruned to eliminate duplicates R: 13 14.571 2.046 0.214 0.874 0.917 0.917 CA 1.345 13 residues pruned to eliminate duplicates S: 20 18.176 1.820 0.320 0.893 1.000 0.789 CA 1.247 20 residues pruned to eliminate duplicates T: 51 19.974 1.892 0.464 0.364 0.920 0.600 CB 1.284 U: 20 27.710 1.936 0.937 0.894 1.000 0.789 CB 1.216 19 residues pruned to eliminate duplicates V: 15 20.521 2.042 0.443 0.867 0.929 0.929 CB 1.466 15 residues pruned to eliminate duplicates W: 20 22.483 1.862 0.525 0.930 1.000 0.947 CA 1.271 21 residues pruned to eliminate duplicates X: 9 13.116 1.919 0.503 0.879 1.000 1.000 CB 1.166 Y: 20 21.793 1.881 0.557 0.898 0.947 0.789 CB 1.288 20 residues pruned to eliminate duplicates Z: 21 30.212 1.947 0.689 0.920 1.000 0.800 CB 1.446 21 residues pruned to eliminate duplicates Z: 20 20.438 1.856 0.445 0.932 0.947 0.947 CA 1.288 20 residues pruned to eliminate duplicates Z: 13 20.202 1.844 0.926 0.862 1.000 0.667 CA 1.206 12 residues pruned to eliminate duplicates Z: 10 12.316 1.801 0.440 0.842 1.000 0.667 CB 1.180 8 residues pruned to eliminate duplicates Z: 8 8.811 1.848 0.481 0.581 0.857 0.857 CA 1.314 Z: 12 19.182 2.018 0.682 0.920 1.000 0.909 CA 1.200 12 residues pruned to eliminate duplicates Z: 6 2.186 1.620 0.403 0.307 0.600 0.600 CB 0.888 Z: 15 13.801 1.870 0.680 0.882 0.929 0.714 CB 0.915 Z: 18 9.642 1.769 0.313 0.555 0.941 0.765 CB 1.013 8 residues pruned to eliminate duplicates Z: 14 7.618 1.796 0.395 0.371 0.846 0.462 CB 1.144 Z: 11 19.058 1.917 0.559 0.841 1.000 0.600 CB 1.503 Z: 11 14.980 1.943 0.426 0.821 1.000 0.900 CA 1.294 11 residues pruned to eliminate duplicates Z: 11 15.935 1.920 0.588 0.897 0.900 0.900 CB 1.315 11 residues pruned to eliminate duplicates Z: 11 17.282 1.964 0.566 0.865 1.000 0.700 CB 1.301 11 residues pruned to eliminate duplicates Z: 23 11.470 1.720 0.504 0.278 0.864 0.409 CA 1.407 Z: 19 11.400 1.847 0.621 0.603 0.778 0.556 CB 1.046 13 residues pruned to eliminate duplicates Z: 12 24.627 2.086 0.849 0.879 1.000 0.545 CB 1.396 12 residues pruned to eliminate duplicates Z: 11 19.158 1.968 0.614 0.843 1.000 0.600 CB 1.421 11 residues pruned to eliminate duplicates Z: 14 9.608 1.840 0.464 0.338 0.846 0.462 N 1.395 Z: 12 13.719 1.953 0.338 0.833 0.909 0.909 CA 1.306 12 residues pruned to eliminate duplicates Z: 7 12.691 1.856 0.722 0.817 1.000 0.667 CB 1.231 7 residues pruned to eliminate duplicates Z: 10 19.098 2.157 0.385 0.828 1.000 0.889 CB 1.604 11 residues pruned to eliminate duplicates Z: 14 16.786 1.908 0.546 0.884 1.000 0.692 CA 1.140 14 residues pruned to eliminate duplicates Z: 18 14.859 1.855 0.292 0.924 1.000 0.824 CB 1.056 17 residues pruned to eliminate duplicates Z: 22 26.500 1.807 1.022 0.793 0.905 0.571 CB 1.353 22 residues pruned to eliminate duplicates Z: 20 26.676 1.998 0.637 0.924 1.000 0.789 CB 1.314 20 residues pruned to eliminate duplicates Z: 9 11.642 1.752 0.419 0.893 1.000 0.875 CA 1.188 9 residues pruned to eliminate duplicates Z: 13 20.279 2.116 0.699 0.906 0.917 0.583 CB 1.264 13 residues pruned to eliminate duplicates Z: 11 19.639 1.795 0.988 0.868 1.000 0.600 CB 1.272 11 residues pruned to eliminate duplicates Z: 9 3.087 1.461 0.625 0.184 0.750 0.375 CB 0.896 Z: 20 14.868 1.925 0.493 0.378 0.947 0.737 CB 1.427 15 residues pruned to eliminate duplicates Z: 20 26.463 2.017 0.673 0.903 1.000 0.895 CB 1.282 20 residues pruned to eliminate duplicates Z: 12 12.682 1.941 0.752 0.427 0.909 0.636 CB 1.334 14 residues pruned to eliminate duplicates Z: 10 4.900 1.820 0.225 0.426 0.889 0.556 CB 0.890 Z: 16 26.817 1.970 0.693 0.914 1.000 0.867 CB 1.469 16 residues pruned to eliminate duplicates Z: 19 25.458 1.877 0.711 0.908 0.944 0.833 CA 1.405 19 residues pruned to eliminate duplicates Z: 21 13.537 1.904 0.441 0.345 1.000 0.600 CB 1.306 21 residues pruned to eliminate duplicates Z: 22 13.911 1.923 0.423 0.402 0.857 0.524 CB 1.434 14 residues pruned to eliminate duplicates Z: 6 3.543 1.816 0.703 0.300 0.600 0.600 CB 1.068 Z: 12 9.070 1.876 0.207 0.415 1.000 0.545 CA 1.320 Z: 20 16.789 1.842 0.298 0.915 1.000 0.895 CA 1.139 20 residues pruned to eliminate duplicates Z: 6 4.977 1.656 0.368 0.482 0.800 0.600 CB 1.251 Z: 16 14.270 1.890 0.465 0.677 0.867 0.800 CB 1.305 Z: 7 3.425 1.642 0.395 0.492 0.667 0.333 CB 0.923 5 residues pruned to eliminate duplicates Z: 10 15.694 1.822 0.635 0.902 1.000 0.778 CB 1.252 Z: 10 14.338 1.848 0.523 0.828 0.889 0.778 CA 1.439 10 residues pruned to eliminate duplicates Z: 9 9.170 1.955 0.371 0.394 0.875 0.500 CA 1.546 9 residues pruned to eliminate duplicates Z: 7 8.617 1.808 0.403 0.887 1.000 1.000 CB 1.000 Z: 24 11.733 1.772 0.246 0.487 0.870 0.478 CB 1.291 23 residues pruned to eliminate duplicates Z: 10 10.077 1.839 0.370 0.881 1.000 0.778 CB 0.966 10 residues pruned to eliminate duplicates Z: 6 2.925 1.555 0.372 0.394 0.800 0.400 CB 0.857 Z: 11 19.396 2.010 0.869 0.860 1.000 0.800 CA 1.200 11 residues pruned to eliminate duplicates Z: 39 17.867 1.857 0.588 0.383 0.895 0.684 CB 1.243 39 residues pruned to eliminate duplicates Z: 15 19.584 1.864 0.893 0.726 0.929 0.786 CA 1.303 17 residues pruned to eliminate duplicates Z: 11 17.346 2.073 0.598 0.904 1.000 0.800 CB 1.179 11 residues pruned to eliminate duplicates Z: 12 19.037 1.949 0.645 0.853 0.909 0.727 CB 1.456 12 residues pruned to eliminate duplicates Z: 11 6.868 1.693 0.169 0.784 0.900 0.800 CB 0.950 11 residues pruned to eliminate duplicates Z: 12 11.276 1.717 0.392 0.922 1.000 0.818 CB 1.001 9 residues pruned to eliminate duplicates Z: 11 9.379 1.704 0.226 0.888 1.000 0.500 CB 1.023 11 residues pruned to eliminate duplicates Z: 19 13.806 1.800 0.239 0.883 1.000 0.722 CA 1.055 19 residues pruned to eliminate duplicates Z: 7 4.635 1.716 0.633 0.534 0.667 0.667 CA 0.979 Z: 20 16.863 1.948 0.754 0.353 0.947 0.684 CB 1.402 21 residues pruned to eliminate duplicates Z: 19 26.206 2.008 0.592 0.937 1.000 0.889 CB 1.345 19 residues pruned to eliminate duplicates Z: 21 15.506 1.932 0.454 0.441 0.950 0.650 CB 1.381 21 residues pruned to eliminate duplicates Z: 7 9.856 1.864 0.657 0.553 0.833 0.500 CB 1.485 7 residues pruned to eliminate duplicates Z: 13 9.894 1.674 0.242 0.874 1.000 0.583 CB 1.000 13 residues pruned to eliminate duplicates Z: 23 13.517 1.889 0.532 0.370 0.818 0.591 CB 1.398 23 residues pruned to eliminate duplicates Z: 10 14.294 2.149 0.252 0.871 0.889 0.778 CB 1.453 10 residues pruned to eliminate duplicates Z: 19 11.913 1.844 0.591 0.295 0.889 0.389 CB 1.354 19 residues pruned to eliminate duplicates Z: 12 15.995 1.995 0.353 0.839 0.909 0.818 CB 1.467 12 residues pruned to eliminate duplicates Z: 6 5.239 1.948 0.117 0.284 1.000 0.200 CB 1.373 Z: 45 20.221 1.871 0.658 0.377 0.909 0.682 CB 1.233 47 residues pruned to eliminate duplicates Z: 10 6.862 1.798 0.629 0.483 0.778 0.556 CB 1.021 Z: 11 16.045 1.967 0.521 0.864 1.000 0.800 CB 1.244 11 residues pruned to eliminate duplicates Z: 6 2.108 1.804 0.061 0.324 0.600 0.600 CB 0.996 Z: 10 6.968 1.568 0.582 0.436 0.889 0.778 CB 1.125 Z: 14 14.676 1.917 0.813 0.413 0.923 0.769 CA 1.390 12 residues pruned to eliminate duplicates Z: 6 3.276 1.781 0.010 0.293 0.800 0.400 CA 1.284 Z: 12 9.895 1.745 0.429 0.853 1.000 0.636 CB 0.884 12 residues pruned to eliminate duplicates Z: 10 14.675 1.887 0.606 0.787 1.000 0.778 CB 1.254 10 residues pruned to eliminate duplicates Z: 7 10.948 1.889 0.272 0.844 1.000 0.833 N 1.385 Z: 10 20.526 2.048 0.782 0.872 0.889 0.556 CA 1.538 10 residues pruned to eliminate duplicates Z: 13 18.300 2.030 0.895 0.882 0.917 0.750 CB 1.084 15 residues pruned to eliminate duplicates Z: 17 23.439 1.965 1.078 0.946 1.000 0.500 CB 0.992 14 residues pruned to eliminate duplicates Z: 11 19.293 1.958 0.755 0.840 1.000 0.500 CB 1.325 11 residues pruned to eliminate duplicates Z: 6 4.889 1.667 0.391 0.667 1.000 0.600 CB 0.808 Z: 20 16.899 1.957 0.592 0.440 0.895 0.632 CB 1.480 20 residues pruned to eliminate duplicates Z: 10 8.177 1.755 0.187 0.905 1.000 0.889 CB 0.931 10 residues pruned to eliminate duplicates Z: 9 16.878 1.913 0.733 0.908 1.000 0.875 CA 1.279 9 residues pruned to eliminate duplicates Z: 8 11.539 1.875 0.815 0.800 1.000 0.571 CB 0.986 8 residues pruned to eliminate duplicates Z: 21 14.439 1.883 0.395 0.476 0.900 0.700 CB 1.399 21 residues pruned to eliminate duplicates Z: 18 12.449 1.869 0.321 0.931 1.000 0.882 CB 0.854 19 residues pruned to eliminate duplicates Z: 8 2.923 1.666 -0.034 0.290 0.857 0.429 CB 1.014 8 residues pruned to eliminate duplicates Z: 12 11.333 1.685 0.504 0.879 1.000 0.727 CB 0.978 12 residues pruned to eliminate duplicates Z: 14 14.240 1.775 0.583 0.776 0.923 0.538 CB 1.194 11 residues pruned to eliminate duplicates Z: 47 16.494 1.784 0.527 0.335 0.891 0.500 CB 1.199 46 residues pruned to eliminate duplicates Z: 29 14.238 1.908 0.377 0.369 0.929 0.571 CB 1.269 20 residues pruned to eliminate duplicates Z: 9 11.086 1.833 0.417 0.861 1.000 0.875 CB 1.109 9 residues pruned to eliminate duplicates Z: 8 12.115 1.835 0.593 0.836 1.000 0.857 CA 1.172 8 residues pruned to eliminate duplicates Z: 11 12.793 1.656 0.762 0.814 0.900 0.700 CA 1.172 11 residues pruned to eliminate duplicates Z: 6 2.323 1.643 0.244 0.371 0.600 0.400 CB 0.972 Z: 9 5.605 1.725 0.150 0.511 1.000 0.375 CB 0.988 Z: 11 16.402 1.928 0.776 0.910 0.900 0.800 CB 1.194 11 residues pruned to eliminate duplicates Z: 13 3.276 1.400 0.486 0.191 0.833 0.417 CB 0.789 Z: 20 30.450 1.825 0.991 0.910 1.000 0.579 CA 1.364 20 residues pruned to eliminate duplicates Z: 9 2.182 1.562 0.202 0.312 0.750 0.375 CB 0.675 9 residues pruned to eliminate duplicates Z: 10 5.078 1.520 0.521 0.454 0.667 0.556 CB 1.152 Z: 11 4.892 1.670 0.380 0.247 0.800 0.300 CA 1.123 11 residues pruned to eliminate duplicates Z: 19 27.936 1.932 0.813 0.925 1.000 0.722 CB 1.320 19 residues pruned to eliminate duplicates Z: 15 18.426 1.889 0.767 0.893 1.000 0.857 CB 1.060 15 residues pruned to eliminate duplicates Z: 19 29.415 1.930 1.161 0.825 0.889 0.556 CB 1.412 21 residues pruned to eliminate duplicates Z: 7 3.341 1.583 0.009 0.323 0.833 0.500 N 1.245 6 residues pruned to eliminate duplicates Z: 8 8.033 1.736 0.424 0.680 0.857 0.714 CB 1.214 8 residues pruned to eliminate duplicates Z: 15 13.074 1.915 0.223 0.887 1.000 0.714 CB 1.076 15 residues pruned to eliminate duplicates Z: 23 17.634 1.759 0.378 0.897 0.955 0.773 CA 1.164 20 residues pruned to eliminate duplicates Z: 6 3.124 1.527 0.816 0.472 0.600 0.600 CB 0.863 Z: 21 9.476 1.889 0.382 0.345 0.850 0.500 CB 1.129 21 residues pruned to eliminate duplicates Z: 13 3.959 1.631 0.163 0.364 0.750 0.417 CB 0.929 12 residues pruned to eliminate duplicates Z: 8 5.282 1.581 0.536 0.437 0.714 0.286 CB 1.229 6 residues pruned to eliminate duplicates Z: 12 11.730 1.730 0.390 0.862 1.000 0.818 CB 1.079 Z: 29 19.579 1.896 0.500 0.655 0.929 0.750 CB 1.212 29 residues pruned to eliminate duplicates Z: 21 29.695 1.911 1.097 0.921 1.000 0.700 CB 1.166 21 residues pruned to eliminate duplicates Z: 10 8.054 1.657 0.636 0.820 0.778 0.444 CB 0.965 10 residues pruned to eliminate duplicates Z: 11 12.272 1.715 0.473 0.846 1.000 0.700 CB 1.142 11 residues pruned to eliminate duplicates Z: 21 30.225 1.941 0.749 0.928 1.000 0.750 CB 1.395 21 residues pruned to eliminate duplicates Z: 12 19.343 1.978 0.929 0.759 1.000 0.636 CA 1.215 12 residues pruned to eliminate duplicates Z: 8 7.088 1.733 0.268 0.835 0.857 0.857 CB 1.065 8 residues pruned to eliminate duplicates Z: 10 17.821 2.247 0.321 0.831 1.000 0.778 CB 1.504 10 residues pruned to eliminate duplicates Z: 9 12.225 1.762 0.647 0.914 1.000 0.875 CB 1.053 7 residues pruned to eliminate duplicates Z: 46 20.020 1.879 0.544 0.407 0.911 0.667 CB 1.246 46 residues pruned to eliminate duplicates Z: 14 9.048 1.639 0.731 0.331 0.923 0.462 CA 1.154 14 residues pruned to eliminate duplicates Z: 23 18.417 1.743 0.422 0.887 0.955 0.773 CA 1.197 23 residues pruned to eliminate duplicates Z: 8 10.560 1.698 0.427 0.824 1.000 0.714 CB 1.244 8 residues pruned to eliminate duplicates Z: 8 2.734 1.414 0.518 0.367 0.857 0.571 CB 0.648 Z: 9 6.375 1.758 0.083 0.376 1.000 0.625 CB 1.352 9 residues pruned to eliminate duplicates Z: 20 24.779 1.867 0.931 0.901 0.895 0.474 CB 1.258 20 residues pruned to eliminate duplicates Z: 21 10.107 1.912 0.387 0.560 0.750 0.500 CB 1.071 21 residues pruned to eliminate duplicates Z: 9 6.571 1.816 0.306 0.555 0.750 0.625 CB 1.237 8 residues pruned to eliminate duplicates Z: 12 5.164 1.788 0.049 0.266 0.909 0.455 CB 1.192 12 residues pruned to eliminate duplicates Z: 28 13.251 1.748 0.444 0.408 0.889 0.519 CB 1.251 24 residues pruned to eliminate duplicates Z: 14 13.746 1.875 0.905 0.669 0.846 0.538 CA 1.079 14 residues pruned to eliminate duplicates Z: 11 18.940 1.918 0.615 0.879 1.000 0.800 CA 1.401 11 residues pruned to eliminate duplicates Z: 19 21.217 1.872 0.814 0.948 1.000 0.944 CB 1.017 18 residues pruned to eliminate duplicates Z: 13 7.271 1.555 0.357 0.531 0.917 0.500 CB 1.053 9 residues pruned to eliminate duplicates Z: 11 11.134 1.744 0.223 0.910 1.000 0.900 CB 1.171 10 residues pruned to eliminate duplicates Z: 19 15.342 1.819 0.643 0.681 0.944 0.778 CB 1.085 14 residues pruned to eliminate duplicates Z: 11 6.150 1.620 0.564 0.423 0.700 0.400 CB 1.188 4 residues pruned to eliminate duplicates Z: 10 16.421 1.932 0.798 0.854 1.000 0.333 CB 1.164 10 residues pruned to eliminate duplicates 7 1.988 1.291 0.405 0.360 0.667 0.333 CB 0.781 ? Z: 23 16.570 1.830 0.505 0.450 0.955 0.455 CB 1.415 25 residues pruned to eliminate duplicates Z: 9 15.196 1.708 1.011 0.803 1.000 0.625 CA 1.200 9 residues pruned to eliminate duplicates Z: 6 8.169 1.728 0.483 0.680 1.000 1.000 CB 1.208 Z: 14 18.484 1.772 0.968 0.878 0.846 0.462 CB 1.261 14 residues pruned to eliminate duplicates Z: 6 4.035 1.445 0.397 0.629 0.800 0.400 CB 0.989 Z: 20 24.574 1.867 0.815 0.890 0.947 0.632 CB 1.264 20 residues pruned to eliminate duplicates Z: 19 8.942 1.805 0.471 0.313 0.833 0.444 CB 1.172 19 residues pruned to eliminate duplicates Z: 6 4.019 1.607 0.593 0.746 0.800 0.400 CA 0.704 Z: 20 7.974 1.725 0.443 0.255 0.737 0.579 N 1.321 20 residues pruned to eliminate duplicates Z: 18 32.862 2.036 0.934 0.949 1.000 0.647 CB 1.397 25 residues pruned to eliminate duplicates Z: 14 9.752 1.777 0.511 0.363 0.923 0.692 N 1.265 14 residues pruned to eliminate duplicates Z: 7 4.692 1.593 0.452 0.762 1.000 0.667 CB 0.656 Z: 8 6.049 1.528 0.664 0.861 1.000 0.571 CB 0.661 7 residues pruned to eliminate duplicates Z: 11 8.111 1.645 0.189 0.912 1.000 1.000 CA 0.929 11 residues pruned to eliminate duplicates Z: 21 27.861 1.832 0.941 0.925 0.950 0.600 CB 1.294 21 residues pruned to eliminate duplicates Z: 10 10.261 1.817 0.160 0.897 1.000 1.000 CA 1.161 10 residues pruned to eliminate duplicates Z: 14 6.658 1.497 0.284 0.256 1.000 0.538 CA 1.270 24 residues pruned to eliminate duplicates Z: 20 27.094 1.900 0.745 0.831 1.000 0.632 CB 1.408 20 residues pruned to eliminate duplicates Z: 21 11.986 1.890 0.345 0.393 0.950 0.500 CB 1.243 21 residues pruned to eliminate duplicates Z: 6 7.242 1.762 0.327 0.706 0.800 0.600 N 1.437 Z: 10 9.394 1.687 0.262 0.925 1.000 1.000 CB 1.031 10 residues pruned to eliminate duplicates Z: 11 12.665 1.757 0.423 0.904 1.000 0.900 CB 1.141 11 residues pruned to eliminate duplicates Z: 20 30.938 1.931 1.085 0.936 1.000 0.526 CB 1.228 20 residues pruned to eliminate duplicates Z: 8 13.002 1.885 0.727 0.464 1.000 0.571 N 1.565 8 residues pruned to eliminate duplicates Z: 13 4.236 1.575 0.336 0.296 0.833 0.583 CB 0.875 Z: 9 10.642 1.775 0.549 0.880 1.000 0.875 CB 0.992 9 residues pruned to eliminate duplicates Z: 16 23.870 1.803 0.945 0.904 1.000 0.600 CB 1.252 15 residues pruned to eliminate duplicates Z: 10 4.828 1.725 0.087 0.390 0.889 0.444 CB 1.085 9 residues pruned to eliminate duplicates Z: 7 9.582 1.857 0.231 0.678 1.000 0.833 CA 1.454 7 residues pruned to eliminate duplicates Z: 24 24.152 1.710 0.733 0.907 1.000 0.783 CA 1.208 24 residues pruned to eliminate duplicates Z: 20 25.558 1.886 0.644 0.843 1.000 0.632 CB 1.408 20 residues pruned to eliminate duplicates Z: 7 2.079 1.687 -0.248 0.394 0.833 0.667 CB 0.898 7 residues pruned to eliminate duplicates Z: 15 10.685 1.764 0.482 0.453 0.857 0.714 CA 1.339 15 residues pruned to eliminate duplicates Z: 8 8.789 1.796 0.300 0.541 1.000 0.857 CB 1.366 Z: 22 11.208 1.832 0.360 0.395 0.905 0.571 CB 1.212 22 residues pruned to eliminate duplicates Z: 11 13.107 1.935 0.291 0.851 0.900 0.800 CB 1.365 11 residues pruned to eliminate duplicates Z: 12 16.145 1.776 0.612 0.871 1.000 0.909 CB 1.240 11 residues pruned to eliminate duplicates Z: 12 10.858 1.957 0.283 0.429 0.909 0.636 CA 1.544 12 residues pruned to eliminate duplicates Z: 18 20.138 1.803 0.593 0.889 1.000 0.765 CB 1.224 18 residues pruned to eliminate duplicates Z: 7 6.251 1.894 0.388 0.846 0.833 0.667 CB 0.865 7 residues pruned to eliminate duplicates Z: 13 7.486 1.753 0.433 0.385 0.917 0.750 CB 1.060 13 residues pruned to eliminate duplicates Z: 9 9.875 1.864 0.489 0.567 1.000 0.875 CA 1.178 8 residues pruned to eliminate duplicates Z: 19 33.204 1.995 1.142 0.925 1.000 0.722 CB 1.286 20 residues pruned to eliminate duplicates Z: 28 14.532 1.813 0.550 0.499 0.852 0.593 CB 1.170 28 residues pruned to eliminate duplicates Z: 10 7.538 1.721 0.251 0.621 1.000 0.444 CB 1.042 Z: 21 29.435 1.914 0.876 0.908 1.000 0.800 CB 1.302 21 residues pruned to eliminate duplicates Z: 8 4.039 1.485 0.498 0.422 0.857 0.429 CA 0.868 Z: 7 10.930 1.783 0.608 0.695 1.000 0.667 CB 1.303 Z: 31 17.104 1.912 0.602 0.335 0.967 0.567 CB 1.264 29 residues pruned to eliminate duplicates Z: 19 29.242 1.910 0.998 0.860 1.000 0.778 CB 1.328 19 residues pruned to eliminate duplicates Z: 6 2.312 1.699 0.096 0.460 0.400 0.400 O 1.445 Z: 13 7.398 1.789 0.371 0.502 0.833 0.500 CB 1.043 Z: 7 6.050 1.924 0.441 0.330 0.833 0.333 CB 1.287 5 residues pruned to eliminate duplicates Z: 14 7.215 1.664 0.324 0.558 0.769 0.769 CB 1.116 13 residues pruned to eliminate duplicates Z: 18 16.894 1.820 0.709 0.906 0.941 0.941 CB 0.995 17 residues pruned to eliminate duplicates Z: 18 5.763 1.564 0.399 0.328 0.824 0.471 CB 0.937 12 residues pruned to eliminate duplicates Z: 7 3.055 1.827 -0.052 0.481 0.833 0.500 CB 0.881 7 residues pruned to eliminate duplicates Z: 10 5.317 1.779 0.134 0.456 0.778 0.333 CB 1.181 10 residues pruned to eliminate duplicates Z: 9 4.377 1.642 0.118 0.478 0.875 0.500 CA 0.985 Z: 7 4.448 1.375 0.651 0.668 0.833 0.667 CB 0.821 7 residues pruned to eliminate duplicates Z: 9 6.236 1.748 0.386 0.504 0.750 0.500 CB 1.208 9 residues pruned to eliminate duplicates Z: 7 3.998 1.540 0.551 0.856 1.000 1.000 CB 0.504 7 residues pruned to eliminate duplicates Z: 24 25.719 1.724 0.868 0.910 1.000 0.783 CB 1.181 24 residues pruned to eliminate duplicates Z: 6 6.184 1.496 0.282 0.646 1.000 1.000 O 1.258 9 residues pruned to eliminate duplicates Z: 12 13.038 1.751 0.601 0.882 1.000 0.818 CB 1.014 12 residues pruned to eliminate duplicates Z: 20 21.578 1.945 0.381 0.903 1.000 0.895 CA 1.314 20 residues pruned to eliminate duplicates Z: 53 18.814 1.847 0.565 0.354 0.865 0.481 CB 1.222 52 residues pruned to eliminate duplicates Z: 12 11.338 1.722 0.355 0.888 1.000 0.727 CB 1.056 12 residues pruned to eliminate duplicates Z: 7 5.550 1.668 0.687 0.400 0.833 0.667 CB 1.074 8 residues pruned to eliminate duplicates Z: 19 11.663 1.795 0.542 0.322 0.833 0.556 CA 1.450 19 residues pruned to eliminate duplicates Z: 12 9.979 2.022 -0.018 0.834 0.818 0.818 CB 1.388 12 residues pruned to eliminate duplicates Z: 6 3.217 1.429 0.221 0.621 0.800 0.800 CB 0.920 Z: 11 7.381 1.524 0.590 0.515 0.900 0.600 CB 1.055 10 residues pruned to eliminate duplicates Z: 10 5.173 1.499 0.619 0.472 0.778 0.444 CB 0.941 Z: 28 13.771 1.857 0.373 0.372 0.963 0.630 CB 1.238 28 residues pruned to eliminate duplicates Z: 11 10.175 1.754 0.375 0.838 1.000 0.700 CB 0.997 11 residues pruned to eliminate duplicates Z: 7 2.288 1.710 0.144 0.329 0.833 0.500 CB 0.691 7 residues pruned to eliminate duplicates Z: 7 5.363 1.671 0.260 0.517 0.833 0.667 CB 1.227 7 residues pruned to eliminate duplicates Z: 8 2.234 1.284 0.069 0.528 0.714 0.286 CB 0.838 Z: 13 21.893 1.976 0.666 0.920 0.917 0.750 CB 1.474 13 residues pruned to eliminate duplicates Z: 8 6.786 1.856 0.191 0.530 1.000 0.429 CB 1.126 8 residues pruned to eliminate duplicates Z: 19 14.786 1.813 0.232 0.917 0.889 0.889 CA 1.238 19 residues pruned to eliminate duplicates Z: 19 21.715 1.893 1.068 0.939 1.000 0.944 CB 0.909 17 residues pruned to eliminate duplicates Z: 9 3.343 1.625 0.738 0.361 0.625 0.375 CB 0.778 6 residues pruned to eliminate duplicates Z: 6 6.052 1.709 0.186 0.665 1.000 0.800 CB 1.147 7 residues pruned to eliminate duplicates Z: 15 10.077 1.872 0.540 0.423 0.786 0.643 CB 1.288 15 residues pruned to eliminate duplicates Z: 24 13.680 1.861 0.496 0.379 0.783 0.609 CB 1.489 24 residues pruned to eliminate duplicates Z: 8 8.648 1.695 0.456 0.515 1.000 0.714 CB 1.305 9 residues pruned to eliminate duplicates Z: 8 3.090 1.334 0.640 0.245 0.857 0.429 N 0.836 6 residues pruned to eliminate duplicates 7 1.089 1.240 -0.115 0.369 0.833 0.333 CB 0.560 ? 6 1.655 1.453 0.460 0.546 0.600 0.400 N 0.556 ? Z: 14 6.009 1.603 0.649 0.319 0.692 0.462 CA 1.111 14 residues pruned to eliminate duplicates Z: 13 9.681 1.551 0.567 0.597 0.917 0.583 CB 1.144 22 residues pruned to eliminate duplicates Z: 7 7.599 1.676 0.241 0.789 0.833 0.833 CB 1.388 7 residues pruned to eliminate duplicates Z: 9 7.279 1.709 0.030 0.774 1.000 0.875 CB 1.147 9 residues pruned to eliminate duplicates Z: 15 8.842 1.747 0.484 0.383 0.857 0.571 CA 1.204 15 residues pruned to eliminate duplicates Z: 13 12.219 1.673 0.509 0.921 1.000 0.750 CB 0.983 13 residues pruned to eliminate duplicates Z: 12 7.124 1.691 0.523 0.258 0.818 0.455 CB 1.344 6 residues pruned to eliminate duplicates Z: 10 2.359 1.360 0.432 0.212 0.556 0.333 CA 1.021 10 residues pruned to eliminate duplicates Z: 12 8.277 1.671 0.146 0.875 1.000 0.727 CB 0.947 11 residues pruned to eliminate duplicates Z: 6 2.151 1.620 0.399 0.442 0.600 0.600 CA 0.751 6 residues pruned to eliminate duplicates Z: 6 6.231 1.933 0.501 0.785 1.000 0.400 CB 0.748 6 residues pruned to eliminate duplicates Z: 6 3.511 1.677 -0.058 0.543 0.800 0.600 C 1.191 Z: 12 2.909 1.672 0.335 0.187 0.545 0.364 CB 1.048 Z: 13 8.082 1.744 0.412 0.430 0.917 0.500 CB 1.111 11 residues pruned to eliminate duplicates Z: 29 13.302 1.813 0.371 0.405 0.857 0.536 CB 1.304 29 residues pruned to eliminate duplicates Z: 8 2.105 1.493 0.327 0.287 0.714 0.571 CB 0.715 8 residues pruned to eliminate duplicates Z: 6 2.190 1.309 -0.017 0.314 1.000 0.600 N 0.935 6 residues pruned to eliminate duplicates Z: 12 5.442 1.531 0.328 0.451 0.727 0.545 CB 1.167 5 residues pruned to eliminate duplicates Z: 15 17.974 1.846 0.620 0.916 0.929 0.786 CB 1.222 15 residues pruned to eliminate duplicates Z: 18 10.126 1.856 0.377 0.413 0.941 0.412 CB 1.119 18 residues pruned to eliminate duplicates Z: 6 4.182 1.650 0.464 0.293 0.800 0.400 CA 1.220 Z: 23 11.200 1.750 0.370 0.324 0.864 0.636 CA 1.399 23 residues pruned to eliminate duplicates 6 1.546 1.586 0.356 0.293 0.400 0.400 CA 1.014 ? Z: 8 2.710 1.320 0.135 0.354 0.714 0.429 CA 1.120 8 residues pruned to eliminate duplicates 6 1.612 1.454 0.854 0.239 0.800 0.400 CB 0.452 ? Z: 12 12.064 1.711 0.378 0.915 1.000 0.909 CB 1.090 12 residues pruned to eliminate duplicates Z: 8 8.686 1.757 0.323 0.600 1.000 0.714 CB 1.285 7 residues pruned to eliminate duplicates Z: 17 14.810 1.945 0.477 0.671 0.875 0.812 CA 1.258 17 residues pruned to eliminate duplicates Z: 20 16.576 1.886 0.526 0.414 1.000 0.474 CB 1.446 18 residues pruned to eliminate duplicates Z: 7 2.184 1.362 0.231 0.294 0.667 0.333 CB 1.005 Z: 17 14.504 1.844 0.500 0.504 0.938 0.500 CB 1.393 17 residues pruned to eliminate duplicates Z: 9 2.440 1.505 0.285 0.262 0.500 0.250 O 1.171 Z: 19 23.203 1.914 1.127 0.941 1.000 0.722 CB 0.932 19 residues pruned to eliminate duplicates Z: 6 8.360 1.897 0.559 0.476 0.800 0.800 CB 1.620 6 residues pruned to eliminate duplicates Z: 9 6.153 1.748 0.448 0.874 0.875 0.750 CB 0.715 Z: 9 5.752 1.625 0.087 0.529 0.875 0.500 N 1.279 Z: 6 2.880 1.080 1.127 0.611 0.600 0.600 C 0.841 Z: 23 15.208 1.892 0.429 0.443 0.909 0.545 CB 1.399 23 residues pruned to eliminate duplicates Z: 9 6.114 1.769 0.232 0.432 0.875 0.625 CB 1.216 8 residues pruned to eliminate duplicates Z: 7 2.921 1.574 0.189 0.247 0.833 0.333 CB 1.023 Z: 6 4.156 1.797 0.214 0.610 0.800 0.400 CB 0.960 6 residues pruned to eliminate duplicates Z: 7 6.079 1.968 0.074 0.316 1.000 0.500 CA 1.439 7 residues pruned to eliminate duplicates Z: 18 23.116 1.857 0.902 0.945 1.000 0.765 CA 1.099 18 residues pruned to eliminate duplicates Z: 33 19.773 1.907 0.480 0.580 0.969 0.719 CB 1.184 54 residues pruned to eliminate duplicates Z: 6 2.081 1.644 0.040 0.370 0.800 0.200 CB 0.782 Z: 9 7.111 1.766 0.078 0.716 0.875 0.875 CB 1.241 Z: 9 6.102 1.952 0.349 0.539 0.875 0.500 CB 0.901 9 residues pruned to eliminate duplicates Z: 28 13.910 1.919 0.442 0.361 0.889 0.630 CB 1.264 28 residues pruned to eliminate duplicates Z: 13 8.574 1.535 0.530 0.507 0.917 0.417 CB 1.141 6 residues pruned to eliminate duplicates Z: 20 21.020 1.836 0.816 0.890 0.895 0.632 CB 1.162 20 residues pruned to eliminate duplicates Z: 12 6.959 1.778 0.325 0.281 0.909 0.636 CA 1.254 12 residues pruned to eliminate duplicates 9 1.764 1.393 -0.022 0.237 0.750 0.375 CB 0.828 ? Z: 11 4.087 1.409 0.612 0.190 0.700 0.300 O 1.178 Z: 7 7.423 1.624 0.400 0.785 1.000 1.000 CB 1.037 6 residues pruned to eliminate duplicates Z: 7 2.316 1.567 0.005 0.573 0.833 0.500 CB 0.671 Z: 14 8.580 1.824 0.585 0.291 0.846 0.538 N 1.230 14 residues pruned to eliminate duplicates Z: 6 3.048 1.069 0.836 0.781 1.000 0.800 N 0.543 Z: 17 8.859 1.490 0.469 0.805 0.938 0.812 CB 0.827 17 residues pruned to eliminate duplicates Z: 22 12.175 1.774 0.473 0.396 0.905 0.571 CA 1.254 23 residues pruned to eliminate duplicates Z: 26 13.127 1.900 0.501 0.353 0.880 0.720 CB 1.226 26 residues pruned to eliminate duplicates 8 1.476 1.397 0.083 0.353 0.714 0.714 CB 0.605 ? Z: 6 6.933 1.607 0.560 0.722 1.000 0.800 CB 1.012 Z: 7 5.562 1.628 0.078 0.656 1.000 0.333 CB 1.119 7 residues pruned to eliminate duplicates Z: 32 12.425 1.797 0.327 0.368 0.871 0.613 CB 1.237 32 residues pruned to eliminate duplicates Z: 10 9.544 1.716 0.368 0.845 0.889 0.778 CB 1.133 10 residues pruned to eliminate duplicates Z: 11 13.282 1.748 0.512 0.751 0.900 0.700 CA 1.411 11 residues pruned to eliminate duplicates Z: 8 4.155 1.426 0.233 0.387 0.857 0.571 O 1.175 Z: 8 4.559 1.376 0.530 0.375 0.857 0.429 O 1.092 Z: 18 28.945 1.910 0.841 0.917 1.000 0.882 CB 1.409 18 residues pruned to eliminate duplicates Z: 18 28.931 1.869 1.000 0.902 0.941 0.588 CA 1.423 20 residues pruned to eliminate duplicates Z: 11 10.469 1.667 0.512 0.572 0.900 0.600 CB 1.361 9 residues pruned to eliminate duplicates Z: 11 15.902 1.898 0.630 0.861 0.900 0.700 CB 1.327 11 residues pruned to eliminate duplicates Z: 6 4.004 1.473 0.193 0.636 0.800 0.400 CB 1.121 4 residues pruned to eliminate duplicates Z: 13 5.384 1.465 0.296 0.395 1.000 0.500 CB 0.915 Z: 14 4.386 1.718 0.286 0.365 0.769 0.615 CB 0.826 14 residues pruned to eliminate duplicates 6 1.439 1.610 0.114 0.167 0.600 0.600 O 0.896 ? Z: 6 3.489 1.594 0.373 0.638 1.000 1.000 CB 0.627 6 residues pruned to eliminate duplicates Z: 6 4.907 1.404 0.309 0.814 1.000 0.600 N 0.909 6 residues pruned to eliminate duplicates Z: 7 5.716 1.666 0.127 0.698 0.833 0.500 N 1.245 7 residues pruned to eliminate duplicates Z: 12 7.346 1.772 0.371 0.432 1.000 0.636 CB 0.978 12 residues pruned to eliminate duplicates Z: 8 3.725 1.467 0.428 0.722 0.857 0.571 CB 0.642 Z: 8 2.172 1.621 0.138 0.420 0.714 0.714 CB 0.677 8 residues pruned to eliminate duplicates Z: 23 15.720 1.806 0.552 0.603 0.909 0.545 CB 1.193 23 residues pruned to eliminate duplicates Z: 9 11.113 1.781 0.587 0.860 1.000 0.750 CB 1.023 18 residues pruned to eliminate duplicates 6 0.860 1.238 0.679 0.651 0.800 0.600 CB 0.201 ? Z: 22 9.944 1.779 0.433 0.304 0.762 0.619 CB 1.389 22 residues pruned to eliminate duplicates Z: 7 4.554 1.495 0.674 0.428 0.833 0.500 CB 0.961 Z: 7 2.020 1.071 0.292 0.536 0.833 0.333 CB 0.690 Z: 8 7.605 1.887 0.444 0.393 1.000 0.571 CB 1.181 8 residues pruned to eliminate duplicates Z: 43 15.042 1.814 0.459 0.300 0.857 0.595 CB 1.279 43 residues pruned to eliminate duplicates Z: 18 11.589 1.855 0.454 0.610 0.882 0.882 CB 1.064 18 residues pruned to eliminate duplicates Z: 12 20.128 1.967 0.680 0.867 1.000 0.818 CA 1.344 12 residues pruned to eliminate duplicates Z: 7 4.582 1.411 0.241 0.586 1.000 0.667 CB 0.984 Z: 16 15.662 1.899 0.606 0.658 0.933 0.667 CA 1.227 16 residues pruned to eliminate duplicates 7 1.827 1.450 0.360 0.610 1.000 0.667 CB 0.340 ? Z: 9 6.330 1.610 0.499 0.364 0.875 0.375 CA 1.227 9 residues pruned to eliminate duplicates Z: 8 11.581 2.027 0.299 0.788 1.000 1.000 CA 1.292 8 residues pruned to eliminate duplicates Z: 10 8.680 1.260 0.615 0.800 1.000 0.556 CB 1.094 9 residues pruned to eliminate duplicates Z: 12 3.388 1.342 0.213 0.393 0.727 0.364 CB 0.966 Z: 10 3.353 1.544 0.328 0.353 0.778 0.444 CB 0.822 Z: 12 4.497 1.531 0.251 0.301 0.909 0.636 CB 0.973 10 residues pruned to eliminate duplicates Z: 11 12.716 1.890 0.290 0.791 1.000 0.700 CA 1.277 11 residues pruned to eliminate duplicates 7 0.968 1.516 0.323 0.564 0.667 0.500 CB 0.278 ? 6 1.676 1.205 0.336 0.294 0.800 0.400 O 0.734 ? Using tripeptides from previous cycle as seeds Z: 7 8.999 1.968 0.530 0.553 0.833 0.667 CA 1.390 8 residues pruned to eliminate duplicates Z: 7 8.842 1.994 0.391 0.467 0.833 0.333 CB 1.616 11 residues pruned to eliminate duplicates Z: 7 5.875 1.789 0.432 0.486 0.833 0.333 CB 1.139 7 residues pruned to eliminate duplicates Z: 6 4.736 1.868 0.338 0.270 1.000 0.400 CB 1.101 Z: 6 7.112 1.913 0.313 0.367 1.000 0.400 CB 1.461 12 residues pruned to eliminate duplicates Z: 10 9.883 1.753 0.358 0.726 0.889 0.556 CB 1.269 10 residues pruned to eliminate duplicates Z: 10 9.273 1.752 0.158 0.876 1.000 0.667 CB 1.107 10 residues pruned to eliminate duplicates Z: 11 11.184 1.771 0.254 0.776 1.000 0.700 CB 1.248 11 residues pruned to eliminate duplicates Z: 10 10.271 1.767 0.428 0.707 0.889 0.667 CB 1.264 10 residues pruned to eliminate duplicates Z: 10 9.567 1.751 0.285 0.745 0.889 0.556 CB 1.280 10 residues pruned to eliminate duplicates Z: 12 7.352 1.751 0.226 0.668 0.818 0.636 CB 1.081 12 residues pruned to eliminate duplicates Z: 12 8.382 1.767 0.089 0.707 1.000 0.818 CB 1.089 12 residues pruned to eliminate duplicates Z: 23 13.801 1.786 0.455 0.578 0.909 0.773 CB 1.156 23 residues pruned to eliminate duplicates Z: 10 10.407 1.749 0.290 0.843 1.000 0.778 CB 1.144 10 residues pruned to eliminate duplicates Z: 27 15.832 1.819 0.380 0.670 0.923 0.769 CB 1.146 26 residues pruned to eliminate duplicates Z: 13 11.061 1.741 0.325 0.722 1.000 0.750 CB 1.132 13 residues pruned to eliminate duplicates Z: 7 3.154 1.449 0.380 0.302 0.833 0.833 CA 0.963 7 residues pruned to eliminate duplicates Z: 23 15.412 1.752 0.466 0.565 0.955 0.682 CB 1.259 23 residues pruned to eliminate duplicates Z: 24 13.419 1.857 0.743 0.593 0.739 0.565 CB 1.070 24 residues pruned to eliminate duplicates Z: 31 15.881 1.868 0.298 0.651 0.900 0.800 CB 1.154 31 residues pruned to eliminate duplicates Z: 27 17.366 1.971 0.479 0.619 0.808 0.654 CB 1.292 27 residues pruned to eliminate duplicates Z: 28 15.204 1.782 0.790 0.606 0.778 0.519 CB 1.066 28 residues pruned to eliminate duplicates Z: 25 17.932 1.829 0.588 0.638 0.917 0.458 CB 1.208 25 residues pruned to eliminate duplicates Z: 17 12.064 1.911 0.357 0.604 0.875 0.750 CB 1.204 17 residues pruned to eliminate duplicates Z: 26 16.140 1.879 0.380 0.535 0.920 0.680 CA 1.307 26 residues pruned to eliminate duplicates Z: 21 18.620 2.017 0.551 0.617 0.900 0.800 CB 1.324 21 residues pruned to eliminate duplicates Z: 28 21.252 1.965 0.697 0.666 0.852 0.556 CB 1.235 28 residues pruned to eliminate duplicates Z: 17 12.685 1.890 0.592 0.414 0.812 0.438 CB 1.419 17 residues pruned to eliminate duplicates Z: 30 21.755 1.932 0.565 0.674 0.931 0.759 CB 1.223 30 residues pruned to eliminate duplicates Z: 26 17.375 1.842 0.783 0.562 0.880 0.520 CB 1.131 23 residues pruned to eliminate duplicates Z: 10 21.480 2.095 0.908 0.855 1.000 0.556 CB 1.323 10 residues pruned to eliminate duplicates Z: 6 5.295 1.804 0.210 0.499 0.800 0.400 CB 1.357 Z: 11 10.833 1.711 0.528 0.887 0.900 0.700 CB 1.049 17 residues pruned to eliminate duplicates Z: 10 10.041 1.747 0.662 0.646 0.889 0.333 CB 1.132 10 residues pruned to eliminate duplicates Z: 9 10.108 1.861 0.342 0.753 1.000 0.625 CB 1.142 9 residues pruned to eliminate duplicates Z: 15 8.228 1.673 0.675 0.543 0.786 0.357 CB 0.957 10 residues pruned to eliminate duplicates Z: 10 16.178 1.868 0.695 0.899 1.000 0.889 CB 1.218 16 residues pruned to eliminate duplicates Z: 7 7.764 1.744 0.695 0.820 0.833 0.833 CB 0.975 7 residues pruned to eliminate duplicates Z: 9 9.998 1.874 0.384 0.853 0.875 0.625 CB 1.151 9 residues pruned to eliminate duplicates Z: 17 9.411 1.678 0.507 0.579 0.750 0.688 CB 1.150 10 residues pruned to eliminate duplicates Z: 12 14.393 1.725 0.474 0.819 1.000 0.636 CB 1.294 12 residues pruned to eliminate duplicates Z: 15 7.602 1.896 0.171 0.250 0.857 0.571 CA 1.423 15 residues pruned to eliminate duplicates Z: 11 11.815 2.111 0.266 0.420 0.900 0.800 CA 1.688 17 residues pruned to eliminate duplicates Z: 7 4.548 1.809 0.366 0.340 0.833 0.333 CB 1.074 7 residues pruned to eliminate duplicates Z: 21 13.168 1.938 0.350 0.433 0.850 0.450 CB 1.419 30 residues pruned to eliminate duplicates Z: 6 6.550 1.951 0.254 0.544 0.800 0.600 CA 1.435 6 residues pruned to eliminate duplicates Z: 12 7.754 1.962 0.122 0.407 0.909 0.636 CA 1.288 12 residues pruned to eliminate duplicates Z: 12 8.696 1.988 0.242 0.325 0.909 0.727 CA 1.417 12 residues pruned to eliminate duplicates Z: 30 23.592 1.920 0.526 0.504 1.000 0.552 CB 1.490 30 residues pruned to eliminate duplicates Z: 25 14.242 1.868 0.477 0.441 0.833 0.458 CB 1.343 25 residues pruned to eliminate duplicates Z: 23 15.507 1.894 0.417 0.416 0.909 0.682 CB 1.480 29 residues pruned to eliminate duplicates Z: 21 17.945 1.805 0.578 0.781 0.900 0.750 CB 1.223 21 residues pruned to eliminate duplicates Z: 18 14.333 1.814 0.541 0.600 0.882 0.588 CA 1.281 18 residues pruned to eliminate duplicates Z: 18 27.615 1.949 0.856 0.872 0.941 0.765 CA 1.434 18 residues pruned to eliminate duplicates Z: 8 7.811 1.941 0.356 0.490 0.714 0.714 CA 1.586 8 residues pruned to eliminate duplicates Z: 30 25.482 1.957 0.633 0.575 0.931 0.552 CB 1.479 31 residues pruned to eliminate duplicates Z: 19 29.601 1.903 0.906 0.914 0.944 0.778 CA 1.440 19 residues pruned to eliminate duplicates Z: 27 14.151 1.887 0.561 0.380 0.885 0.346 CB 1.210 27 residues pruned to eliminate duplicates Z: 21 24.748 1.867 0.903 0.772 0.900 0.550 CA 1.361 21 residues pruned to eliminate duplicates Z: 20 27.371 1.865 0.933 0.853 0.895 0.579 CA 1.439 20 residues pruned to eliminate duplicates Z: 19 28.278 1.948 0.985 0.854 0.889 0.333 CB 1.432 19 residues pruned to eliminate duplicates Z: 17 33.344 1.933 1.048 0.938 1.000 0.625 CB 1.464 17 residues pruned to eliminate duplicates Z: 19 32.571 1.900 1.074 0.905 0.944 0.611 N 1.468 19 residues pruned to eliminate duplicates Z: 41 22.846 1.867 0.843 0.554 0.850 0.425 CB 1.172 41 residues pruned to eliminate duplicates Z: 33 29.201 1.881 0.884 0.632 0.938 0.469 CB 1.372 33 residues pruned to eliminate duplicates Z: 20 32.897 1.898 1.081 0.892 0.947 0.474 CA 1.449 20 residues pruned to eliminate duplicates Z: 19 30.412 1.929 1.059 0.858 0.944 0.389 CB 1.407 19 residues pruned to eliminate duplicates Z: 17 10.572 1.715 0.645 0.616 0.750 0.562 CB 1.119 17 residues pruned to eliminate duplicates Z: 8 6.674 1.419 0.402 0.596 1.000 0.714 O 1.157 6 residues pruned to eliminate duplicates Z: 9 8.039 1.498 0.461 0.898 1.000 1.000 CB 0.929 8 residues pruned to eliminate duplicates Z: 9 8.429 1.485 0.615 0.894 1.000 1.000 CB 0.892 8 residues pruned to eliminate duplicates Z: 7 3.011 1.553 -0.058 0.875 1.000 0.833 CB 0.611 7 residues pruned to eliminate duplicates Z: 6 5.229 1.584 0.160 0.724 1.000 0.400 CA 1.039 6 residues pruned to eliminate duplicates Z: 7 5.812 1.611 0.244 0.820 1.000 0.667 CB 0.897 7 residues pruned to eliminate duplicates Z: 10 5.786 1.482 0.692 0.723 0.778 0.444 CB 0.809 10 residues pruned to eliminate duplicates Z: 10 6.557 1.628 0.822 0.342 0.778 0.556 CB 1.125 9 residues pruned to eliminate duplicates 6 1.938 1.198 0.848 0.214 0.800 0.600 N 0.685 ? Z: 7 4.197 1.394 0.496 0.502 1.000 0.833 N 0.820 7 residues pruned to eliminate duplicates Z: 46 20.129 1.912 0.494 0.373 0.956 0.667 CB 1.260 46 residues pruned to eliminate duplicates Z: 35 13.111 1.839 0.359 0.334 0.912 0.529 CB 1.183 35 residues pruned to eliminate duplicates Z: 11 7.621 1.807 0.329 0.341 1.000 0.700 CB 1.193 11 residues pruned to eliminate duplicates Z: 44 18.003 1.870 0.527 0.352 0.907 0.605 CB 1.244 44 residues pruned to eliminate duplicates Z: 7 4.755 1.644 0.301 0.454 0.833 0.500 CB 1.142 7 residues pruned to eliminate duplicates Z: 32 15.366 1.854 0.579 0.352 0.871 0.645 CB 1.270 32 residues pruned to eliminate duplicates Z: 32 13.994 1.839 0.341 0.340 0.935 0.581 CB 1.298 32 residues pruned to eliminate duplicates Z: 33 13.239 1.816 0.386 0.339 0.875 0.594 CB 1.267 33 residues pruned to eliminate duplicates Z: 41 12.981 1.747 0.294 0.367 0.875 0.650 CB 1.197 41 residues pruned to eliminate duplicates Z: 44 19.899 1.914 0.494 0.335 0.953 0.581 CB 1.334 44 residues pruned to eliminate duplicates Z: 34 15.690 1.832 0.576 0.364 0.879 0.697 CB 1.247 34 residues pruned to eliminate duplicates Z: 31 13.016 1.827 0.351 0.378 0.933 0.667 CB 1.175 31 residues pruned to eliminate duplicates Z: 50 21.286 1.877 0.548 0.363 0.939 0.531 CB 1.293 50 residues pruned to eliminate duplicates Z: 50 19.422 1.870 0.566 0.356 0.878 0.531 CB 1.261 50 residues pruned to eliminate duplicates Z: 25 15.274 1.885 0.422 0.389 0.958 0.625 CA 1.365 25 residues pruned to eliminate duplicates Z: 50 21.288 1.870 0.572 0.366 0.918 0.571 CB 1.301 50 residues pruned to eliminate duplicates Z: 34 16.178 1.834 0.440 0.371 0.909 0.606 CB 1.347 34 residues pruned to eliminate duplicates Z: 58 17.516 1.830 0.528 0.334 0.825 0.561 CB 1.207 58 residues pruned to eliminate duplicates Z: 55 18.961 1.852 0.589 0.293 0.870 0.537 CB 1.270 55 residues pruned to eliminate duplicates Z: 46 17.925 1.907 0.445 0.361 0.889 0.644 CB 1.267 46 residues pruned to eliminate duplicates Z: 53 18.599 1.861 0.439 0.328 0.923 0.615 CB 1.261 53 residues pruned to eliminate duplicates Z: 52 20.878 1.888 0.587 0.342 0.882 0.608 CB 1.313 51 residues pruned to eliminate duplicates Z: 6 2.197 1.395 0.471 0.466 0.800 0.600 CA 0.619 6 residues pruned to eliminate duplicates Z: 49 20.343 1.892 0.560 0.356 0.917 0.604 CB 1.269 49 residues pruned to eliminate duplicates Z: 48 21.029 1.917 0.601 0.315 0.936 0.638 CB 1.309 48 residues pruned to eliminate duplicates Z: 18 10.836 1.908 0.511 0.260 0.824 0.412 CB 1.456 18 residues pruned to eliminate duplicates Z: 44 17.813 1.861 0.478 0.356 0.860 0.535 CB 1.340 44 residues pruned to eliminate duplicates Z: 16 13.900 1.987 0.806 0.290 0.800 0.600 CB 1.584 16 residues pruned to eliminate duplicates Z: 52 21.341 1.902 0.539 0.345 0.902 0.549 CB 1.339 52 residues pruned to eliminate duplicates Z: 21 11.982 1.864 0.690 0.286 0.800 0.700 CB 1.352 21 residues pruned to eliminate duplicates Z: 23 13.692 1.855 0.746 0.296 0.818 0.455 CB 1.385 19 residues pruned to eliminate duplicates Z: 6 7.925 1.817 0.769 0.407 1.000 0.800 CA 1.216 Z: 6 3.595 1.572 0.201 0.412 1.000 0.800 CA 0.935 Z: 8 6.067 1.534 0.483 0.449 1.000 0.429 CA 1.062 14 residues pruned to eliminate duplicates Z: 53 20.168 1.867 0.559 0.366 0.885 0.538 CB 1.254 59 residues pruned to eliminate duplicates Z: 50 20.711 1.884 0.625 0.339 0.898 0.551 CB 1.283 50 residues pruned to eliminate duplicates Z: 52 21.734 1.866 0.577 0.367 0.922 0.627 CB 1.294 52 residues pruned to eliminate duplicates Z: 24 13.595 1.840 0.603 0.345 0.870 0.565 CA 1.307 24 residues pruned to eliminate duplicates Z: 16 11.322 1.892 0.128 0.679 0.933 0.800 CA 1.245 16 residues pruned to eliminate duplicates Z: 18 17.619 1.883 0.519 0.702 0.941 0.765 CA 1.321 15 residues pruned to eliminate duplicates Z: 16 18.977 1.968 0.442 0.836 0.933 0.733 CA 1.385 16 residues pruned to eliminate duplicates Z: 34 22.031 1.950 0.638 0.400 0.939 0.697 CA 1.421 44 residues pruned to eliminate duplicates Z: 10 15.226 2.092 0.277 0.867 1.000 0.889 CA 1.390 10 residues pruned to eliminate duplicates Z: 17 14.024 1.932 0.459 0.683 0.812 0.688 CA 1.294 17 residues pruned to eliminate duplicates Z: 24 18.373 1.890 0.399 0.742 0.870 0.783 CA 1.342 24 residues pruned to eliminate duplicates Z: 16 18.156 2.031 0.637 0.695 0.867 0.733 CB 1.361 16 residues pruned to eliminate duplicates Z: 22 28.430 1.943 0.716 0.788 1.000 0.857 CA 1.444 22 residues pruned to eliminate duplicates Z: 18 28.794 2.030 0.720 0.922 1.000 0.882 CB 1.407 18 residues pruned to eliminate duplicates Z: 16 23.922 2.057 0.733 0.865 1.000 0.867 CB 1.269 16 residues pruned to eliminate duplicates Z: 19 29.533 1.992 0.693 0.911 1.000 0.833 CB 1.462 19 residues pruned to eliminate duplicates Z: 63 31.586 1.928 0.608 0.501 0.952 0.661 CB 1.360 63 residues pruned to eliminate duplicates Z: 55 28.210 1.951 0.558 0.469 0.926 0.593 CB 1.407 55 residues pruned to eliminate duplicates Z: 51 24.527 1.908 0.683 0.458 0.880 0.600 CB 1.281 51 residues pruned to eliminate duplicates Z: 17 25.698 1.965 0.897 0.792 1.000 0.750 CB 1.333 17 residues pruned to eliminate duplicates Z: 34 29.285 1.959 0.761 0.686 0.909 0.636 CB 1.370 48 residues pruned to eliminate duplicates Z: 6 3.744 1.493 1.275 0.384 1.000 0.800 N 0.558 6 residues pruned to eliminate duplicates Z: 9 8.560 1.864 0.837 0.461 0.750 0.750 CB 1.226 9 residues pruned to eliminate duplicates Z: 21 16.726 1.805 0.739 0.593 0.850 0.750 CB 1.283 21 residues pruned to eliminate duplicates Z: 18 15.328 1.850 0.467 0.658 0.941 0.765 CB 1.257 18 residues pruned to eliminate duplicates Z: 32 19.967 1.947 0.537 0.632 0.839 0.645 CB 1.262 46 residues pruned to eliminate duplicates Z: 21 16.427 1.843 0.665 0.559 0.850 0.650 CB 1.330 21 residues pruned to eliminate duplicates Z: 34 23.184 1.908 0.657 0.556 0.879 0.667 CB 1.376 34 residues pruned to eliminate duplicates Z: 19 17.625 1.910 0.769 0.622 0.889 0.556 CB 1.232 19 residues pruned to eliminate duplicates Z: 12 22.554 1.932 1.059 0.773 1.000 0.455 CB 1.343 28 residues pruned to eliminate duplicates Z: 12 20.552 1.863 0.920 0.812 0.909 0.545 CA 1.453 12 residues pruned to eliminate duplicates Z: 25 20.437 1.934 0.788 0.491 0.875 0.375 CB 1.391 25 residues pruned to eliminate duplicates Z: 11 17.991 1.871 1.138 0.738 0.900 0.500 CB 1.277 11 residues pruned to eliminate duplicates Z: 11 22.875 1.932 0.983 0.863 1.000 0.500 CB 1.386 11 residues pruned to eliminate duplicates Z: 22 13.362 1.819 0.302 0.542 0.905 0.429 CB 1.306 22 residues pruned to eliminate duplicates Z: 11 16.731 1.717 0.673 0.857 1.000 0.700 CB 1.357 11 residues pruned to eliminate duplicates Z: 10 15.788 1.930 0.375 0.824 1.000 0.667 CA 1.498 10 residues pruned to eliminate duplicates Z: 10 13.574 1.853 0.537 0.757 0.889 0.556 CB 1.422 10 residues pruned to eliminate duplicates Z: 17 9.843 1.540 0.667 0.577 0.812 0.438 CB 1.095 17 residues pruned to eliminate duplicates Z: 11 9.923 1.751 0.492 0.719 0.800 0.600 CB 1.232 11 residues pruned to eliminate duplicates Z: 11 10.167 1.748 0.628 0.727 0.900 0.700 CB 1.024 11 residues pruned to eliminate duplicates Z: 21 14.068 1.839 0.268 0.571 0.950 0.500 CB 1.326 21 residues pruned to eliminate duplicates Z: 11 12.811 1.817 0.437 0.743 1.000 0.500 CA 1.249 11 residues pruned to eliminate duplicates Z: 21 13.590 1.846 0.294 0.545 0.950 0.550 CB 1.282 21 residues pruned to eliminate duplicates Z: 20 13.538 1.854 0.326 0.624 0.895 0.579 CB 1.256 20 residues pruned to eliminate duplicates Z: 21 16.164 1.791 0.560 0.641 0.950 0.400 CB 1.193 21 residues pruned to eliminate duplicates 6 1.921 1.198 0.080 0.418 1.000 0.200 N 0.724 ? Z: 10 14.733 1.886 0.682 0.885 1.000 0.667 CB 1.117 9 residues pruned to eliminate duplicates Z: 9 15.174 1.949 0.948 0.883 1.000 0.750 CB 1.022 9 residues pruned to eliminate duplicates Z: 11 15.969 1.790 0.769 0.898 1.000 0.800 CB 1.141 17 residues pruned to eliminate duplicates Z: 9 13.349 1.931 0.759 0.847 1.000 1.000 CB 1.032 9 residues pruned to eliminate duplicates Z: 37 11.685 1.794 0.590 0.381 0.750 0.444 CB 1.033 48 residues pruned to eliminate duplicates Z: 9 5.132 1.678 0.666 0.457 0.750 0.375 CB 0.904 Z: 10 16.967 1.885 0.918 0.879 1.000 1.000 CB 1.135 9 residues pruned to eliminate duplicates Z: 8 3.521 1.207 0.481 0.399 1.000 0.286 CB 0.828 6 residues pruned to eliminate duplicates Z: 13 11.950 1.614 0.602 0.789 1.000 0.500 CA 1.035 12 residues pruned to eliminate duplicates Z: 11 11.444 1.650 0.634 0.832 1.000 0.800 CB 1.008 11 residues pruned to eliminate duplicates Z: 29 21.316 1.803 0.629 0.706 0.964 0.714 CB 1.180 30 residues pruned to eliminate duplicates Z: 12 14.463 1.751 0.666 0.905 1.000 0.636 CB 1.065 12 residues pruned to eliminate duplicates Z: 12 13.744 1.718 0.811 0.866 0.909 0.545 CB 1.072 12 residues pruned to eliminate duplicates Z: 11 11.920 1.690 0.795 0.871 0.900 0.600 CB 1.007 11 residues pruned to eliminate duplicates Z: 26 17.693 1.817 0.546 0.678 0.920 0.600 CB 1.163 26 residues pruned to eliminate duplicates Z: 11 10.278 1.772 0.612 0.841 0.800 0.700 CB 1.060 11 residues pruned to eliminate duplicates Z: 21 14.372 1.758 0.879 0.647 0.900 0.650 CB 0.943 21 residues pruned to eliminate duplicates Z: 25 13.309 1.740 0.555 0.534 0.875 0.667 CB 1.110 25 residues pruned to eliminate duplicates Z: 16 10.844 1.715 1.038 0.601 0.867 0.533 CB 0.839 16 residues pruned to eliminate duplicates Z: 26 17.501 1.787 0.627 0.668 0.960 0.680 CB 1.073 26 residues pruned to eliminate duplicates Z: 19 11.363 1.584 0.702 0.529 0.889 0.667 CB 1.086 19 residues pruned to eliminate duplicates Z: 13 9.105 1.778 0.534 0.439 0.833 0.583 CA 1.232 13 residues pruned to eliminate duplicates Z: 12 6.405 1.594 0.784 0.347 0.727 0.455 CB 1.103 12 residues pruned to eliminate duplicates Z: 25 13.044 1.701 0.444 0.547 0.917 0.583 CB 1.129 25 residues pruned to eliminate duplicates Z: 29 14.549 1.768 0.580 0.623 0.750 0.464 CB 1.168 29 residues pruned to eliminate duplicates Z: 28 16.440 1.846 0.298 0.683 0.926 0.778 CB 1.206 28 residues pruned to eliminate duplicates Z: 28 16.567 1.822 0.417 0.667 0.889 0.667 CB 1.190 28 residues pruned to eliminate duplicates Z: 15 12.920 1.924 0.267 0.687 0.857 0.786 CB 1.393 15 residues pruned to eliminate duplicates Z: 12 13.043 1.926 0.544 0.624 0.818 0.727 CB 1.438 12 residues pruned to eliminate duplicates Z: 29 19.735 1.824 0.496 0.697 0.929 0.750 CB 1.230 29 residues pruned to eliminate duplicates Z: 26 18.388 1.872 0.551 0.666 0.920 0.760 CB 1.180 26 residues pruned to eliminate duplicates Z: 18 16.718 1.884 0.553 0.709 0.882 0.647 CB 1.299 18 residues pruned to eliminate duplicates Z: 12 9.234 1.678 0.660 0.802 1.000 0.636 CB 0.767 12 residues pruned to eliminate duplicates Z: 30 16.843 1.800 0.488 0.689 0.862 0.655 CB 1.139 30 residues pruned to eliminate duplicates Z: 14 11.497 1.640 0.561 0.853 0.923 0.385 CB 0.997 14 residues pruned to eliminate duplicates Z: 20 13.594 1.761 0.520 0.590 0.842 0.474 CB 1.269 20 residues pruned to eliminate duplicates Z: 19 15.943 1.715 0.740 0.711 0.833 0.722 CB 1.248 19 residues pruned to eliminate duplicates Z: 10 5.107 1.519 0.345 0.470 0.889 0.667 CB 0.967 8 residues pruned to eliminate duplicates Z: 6 5.686 1.787 0.306 0.486 0.800 0.400 CB 1.382 6 residues pruned to eliminate duplicates Z: 24 11.188 1.824 0.286 0.372 0.826 0.522 CB 1.380 24 residues pruned to eliminate duplicates Z: 18 10.631 1.759 0.668 0.342 0.882 0.588 CB 1.183 18 residues pruned to eliminate duplicates Z: 19 12.957 1.973 0.411 0.376 0.833 0.556 CB 1.503 19 residues pruned to eliminate duplicates Z: 25 16.708 1.846 0.537 0.394 0.917 0.542 CB 1.467 25 residues pruned to eliminate duplicates Z: 6 8.734 1.667 0.941 0.355 1.000 0.600 O 1.413 6 residues pruned to eliminate duplicates Z: 24 15.448 1.880 0.594 0.412 0.870 0.522 CB 1.355 24 residues pruned to eliminate duplicates Z: 14 12.283 1.900 0.365 0.476 0.923 0.615 CB 1.458 14 residues pruned to eliminate duplicates Z: 28 14.395 1.799 0.372 0.392 0.926 0.444 CB 1.359 28 residues pruned to eliminate duplicates Z: 23 15.001 1.919 0.455 0.415 0.909 0.636 CB 1.377 23 residues pruned to eliminate duplicates Z: 9 8.704 1.973 0.495 0.305 0.875 0.625 CB 1.481 9 residues pruned to eliminate duplicates Z: 23 15.174 1.863 0.464 0.356 0.955 0.591 CB 1.452 23 residues pruned to eliminate duplicates Z: 8 7.508 1.952 0.290 0.353 0.857 0.571 CB 1.541 8 residues pruned to eliminate duplicates Z: 22 14.724 1.945 0.400 0.369 0.905 0.571 CB 1.501 22 residues pruned to eliminate duplicates Z: 22 14.522 1.903 0.420 0.409 0.952 0.429 CB 1.354 22 residues pruned to eliminate duplicates Z: 21 13.139 1.901 0.464 0.422 0.800 0.600 CB 1.430 21 residues pruned to eliminate duplicates Z: 23 11.854 1.863 0.361 0.337 0.773 0.500 CB 1.540 23 residues pruned to eliminate duplicates Z: 10 6.431 1.837 0.338 0.308 0.778 0.333 N 1.387 10 residues pruned to eliminate duplicates Z: 18 12.431 1.972 0.405 0.408 0.824 0.647 CB 1.454 18 residues pruned to eliminate duplicates Z: 46 19.926 1.833 0.545 0.401 0.911 0.622 CB 1.278 72 residues pruned to eliminate duplicates Z: 10 2.222 1.318 0.272 0.220 0.667 0.222 CB 0.921 10 residues pruned to eliminate duplicates Z: 12 11.991 1.960 0.574 0.367 0.909 0.455 CA 1.486 12 residues pruned to eliminate duplicates Z: 13 11.601 1.964 0.508 0.336 0.917 0.667 CA 1.475 13 residues pruned to eliminate duplicates Z: 28 15.530 1.784 0.703 0.349 0.926 0.519 CB 1.252 28 residues pruned to eliminate duplicates Z: 18 9.081 1.788 0.302 0.277 0.941 0.529 CB 1.294 18 residues pruned to eliminate duplicates Z: 16 9.866 1.946 0.474 0.398 0.800 0.600 CA 1.236 16 residues pruned to eliminate duplicates Z: 17 9.084 1.897 0.431 0.288 0.750 0.625 N 1.416 17 residues pruned to eliminate duplicates Z: 24 12.556 1.853 0.386 0.343 0.957 0.522 CB 1.265 24 residues pruned to eliminate duplicates Z: 15 9.408 1.928 0.395 0.325 0.786 0.571 N 1.442 15 residues pruned to eliminate duplicates Z: 12 9.684 1.894 0.364 0.371 0.909 0.545 N 1.426 12 residues pruned to eliminate duplicates Z: 23 13.687 1.922 0.379 0.392 0.909 0.591 CA 1.357 23 residues pruned to eliminate duplicates Z: 17 9.456 1.946 0.428 0.378 0.750 0.562 CB 1.292 17 residues pruned to eliminate duplicates Z: 29 17.574 1.931 0.413 0.562 0.929 0.786 CB 1.234 29 residues pruned to eliminate duplicates Z: 25 13.870 1.798 0.548 0.401 0.875 0.667 CB 1.291 25 residues pruned to eliminate duplicates Z: 27 15.352 1.937 0.406 0.508 0.923 0.692 CB 1.188 27 residues pruned to eliminate duplicates Z: 24 11.951 1.814 0.458 0.352 0.913 0.565 CB 1.211 24 residues pruned to eliminate duplicates Z: 22 12.701 1.915 0.384 0.431 0.905 0.714 CB 1.241 22 residues pruned to eliminate duplicates Z: 24 13.385 1.901 0.442 0.381 0.957 0.609 CB 1.209 24 residues pruned to eliminate duplicates Z: 17 17.176 1.945 0.559 0.911 1.000 0.875 CB 1.004 17 residues pruned to eliminate duplicates Z: 31 20.112 1.915 0.491 0.587 0.933 0.700 CB 1.268 31 residues pruned to eliminate duplicates Z: 14 21.594 1.989 0.858 0.903 1.000 0.692 CB 1.155 14 residues pruned to eliminate duplicates Z: 15 18.543 1.929 0.929 0.830 0.929 0.786 CB 1.078 15 residues pruned to eliminate duplicates Z: 15 17.693 1.939 1.059 0.851 0.929 0.500 CB 0.944 15 residues pruned to eliminate duplicates Z: 15 25.960 2.018 1.131 0.912 1.000 0.643 CB 1.143 15 residues pruned to eliminate duplicates Z: 15 23.812 2.001 1.051 0.896 1.000 0.357 CB 1.111 15 residues pruned to eliminate duplicates Z: 16 17.851 1.858 1.207 0.867 0.933 0.533 CB 0.881 16 residues pruned to eliminate duplicates Z: 15 28.683 2.005 1.433 0.929 1.000 0.571 CB 1.100 15 residues pruned to eliminate duplicates Z: 32 25.053 1.902 0.782 0.630 0.968 0.548 CB 1.214 38 residues pruned to eliminate duplicates Z: 18 23.821 1.946 1.049 0.910 1.000 0.353 CB 1.028 18 residues pruned to eliminate duplicates Z: 17 23.684 1.958 1.183 0.923 1.000 0.625 CB 0.973 17 residues pruned to eliminate duplicates Z: 17 27.565 1.949 1.528 0.939 1.000 0.500 CB 0.972 17 residues pruned to eliminate duplicates Z: 19 20.168 1.902 1.304 0.882 0.889 0.556 CB 0.883 19 residues pruned to eliminate duplicates Z: 15 27.906 2.039 1.363 0.928 1.000 0.500 CB 1.084 15 residues pruned to eliminate duplicates 7 1.558 1.614 -0.188 0.219 0.833 0.500 CB 0.810 ? Z: 10 3.010 1.487 0.465 0.239 0.667 0.222 CB 0.935 Z: 11 10.071 1.646 0.275 0.884 1.000 0.800 CB 1.096 9 residues pruned to eliminate duplicates Z: 7 7.354 1.700 0.507 0.873 1.000 0.833 CB 0.854 7 residues pruned to eliminate duplicates Z: 9 11.521 1.784 0.730 0.773 0.875 0.500 CB 1.184 9 residues pruned to eliminate duplicates Z: 10 9.617 1.668 0.694 0.846 1.000 0.778 CB 0.843 10 residues pruned to eliminate duplicates Z: 26 20.052 1.850 0.669 0.629 0.960 0.720 CB 1.198 37 residues pruned to eliminate duplicates Z: 8 10.345 1.784 0.955 0.730 1.000 0.571 CB 0.911 Z: 8 11.157 1.842 0.944 0.756 1.000 0.714 CB 0.937 8 residues pruned to eliminate duplicates Z: 12 15.611 1.933 0.459 0.853 1.000 0.727 CB 1.233 13 residues pruned to eliminate duplicates Z: 12 14.742 1.985 0.443 0.793 1.000 0.727 CB 1.200 12 residues pruned to eliminate duplicates Z: 11 12.045 2.058 0.271 0.724 0.900 0.700 CB 1.322 11 residues pruned to eliminate duplicates Z: 23 12.639 1.927 0.370 0.484 0.818 0.545 CB 1.268 23 residues pruned to eliminate duplicates Z: 11 17.363 2.045 0.315 0.867 1.000 0.800 CB 1.494 11 residues pruned to eliminate duplicates Z: 24 12.469 1.871 0.331 0.436 0.870 0.652 CB 1.282 24 residues pruned to eliminate duplicates Z: 11 12.807 2.149 0.213 0.662 0.900 0.500 CB 1.487 11 residues pruned to eliminate duplicates Z: 11 13.657 2.177 0.264 0.759 0.900 0.700 CB 1.384 11 residues pruned to eliminate duplicates Z: 24 14.074 1.909 0.334 0.476 0.957 0.565 CB 1.235 25 residues pruned to eliminate duplicates Z: 14 12.396 1.994 0.359 0.657 0.923 0.615 CB 1.188 14 residues pruned to eliminate duplicates Z: 15 13.051 2.091 0.427 0.625 0.857 0.643 CB 1.212 15 residues pruned to eliminate duplicates Z: 24 12.606 1.940 0.414 0.528 0.826 0.522 CB 1.128 24 residues pruned to eliminate duplicates Z: 19 13.106 2.013 0.499 0.514 0.944 0.667 CB 1.069 19 residues pruned to eliminate duplicates Z: 24 12.882 1.942 0.427 0.523 0.913 0.522 CB 1.038 24 residues pruned to eliminate duplicates Z: 16 9.768 1.865 0.398 0.416 0.867 0.533 CB 1.218 14 residues pruned to eliminate duplicates Z: 8 6.207 1.506 0.403 0.566 1.000 1.000 CB 1.042 8 residues pruned to eliminate duplicates Z: 22 12.493 1.890 0.518 0.610 0.905 0.762 CB 0.946 22 residues pruned to eliminate duplicates Z: 13 8.652 1.770 0.704 0.342 0.833 0.583 CB 1.181 13 residues pruned to eliminate duplicates Z: 26 13.451 1.880 0.285 0.557 0.880 0.720 CB 1.197 25 residues pruned to eliminate duplicates Z: 6 3.868 1.333 0.590 0.323 1.000 1.000 O 0.992 6 residues pruned to eliminate duplicates Z: 28 14.271 1.930 0.426 0.352 0.889 0.593 CB 1.317 28 residues pruned to eliminate duplicates Z: 7 5.847 1.892 0.292 0.298 1.000 0.667 CB 1.224 7 residues pruned to eliminate duplicates Z: 29 15.729 1.913 0.460 0.366 0.964 0.429 CB 1.274 29 residues pruned to eliminate duplicates Z: 30 14.506 1.925 0.551 0.303 0.862 0.483 CB 1.304 30 residues pruned to eliminate duplicates 7 1.852 1.612 0.387 0.201 0.500 0.167 N 0.964 ? Z: 8 2.991 1.321 0.480 0.360 0.857 0.571 N 0.785 8 residues pruned to eliminate duplicates Z: 19 13.453 1.996 0.454 0.328 0.889 0.500 CB 1.484 19 residues pruned to eliminate duplicates Z: 30 14.612 1.938 0.522 0.276 0.862 0.414 CB 1.376 30 residues pruned to eliminate duplicates Z: 29 16.418 1.925 0.495 0.336 0.964 0.464 CB 1.338 29 residues pruned to eliminate duplicates Z: 22 14.833 2.011 0.454 0.275 0.905 0.524 CB 1.578 22 residues pruned to eliminate duplicates Z: 31 17.871 1.913 0.517 0.356 0.967 0.533 CB 1.360 31 residues pruned to eliminate duplicates Z: 31 15.691 1.944 0.379 0.328 0.900 0.533 CB 1.433 31 residues pruned to eliminate duplicates Z: 31 14.389 1.928 0.345 0.313 0.933 0.433 CB 1.334 31 residues pruned to eliminate duplicates Z: 31 17.251 1.958 0.490 0.287 1.000 0.433 CB 1.371 31 residues pruned to eliminate duplicates Z: 8 5.374 1.402 0.606 0.485 1.000 0.714 CA 0.916 8 residues pruned to eliminate duplicates Z: 30 12.766 1.934 0.529 0.306 0.724 0.517 CB 1.374 30 residues pruned to eliminate duplicates Z: 24 13.950 1.824 0.547 0.325 0.870 0.478 CA 1.437 24 residues pruned to eliminate duplicates Z: 54 28.057 1.836 0.411 0.617 0.962 0.679 CB 1.384 55 residues pruned to eliminate duplicates Z: 23 21.260 1.757 0.584 0.852 1.000 0.864 CA 1.205 23 residues pruned to eliminate duplicates Z: 53 25.613 1.845 0.478 0.589 0.942 0.635 CB 1.269 53 residues pruned to eliminate duplicates Z: 17 18.635 1.854 0.731 0.709 1.000 0.750 CA 1.201 17 residues pruned to eliminate duplicates Z: 44 27.100 1.950 0.540 0.518 0.977 0.628 CB 1.385 44 residues pruned to eliminate duplicates Z: 16 18.122 1.906 0.696 0.808 0.933 0.800 CB 1.186 16 residues pruned to eliminate duplicates Z: 44 24.146 1.909 0.679 0.438 0.930 0.535 CB 1.318 44 residues pruned to eliminate duplicates Z: 21 22.338 1.841 0.684 0.867 0.950 0.900 CA 1.240 21 residues pruned to eliminate duplicates Z: 16 19.863 1.889 0.918 0.737 0.867 0.600 CA 1.321 16 residues pruned to eliminate duplicates Z: 20 17.008 1.821 0.577 0.777 1.000 0.842 CA 1.064 20 residues pruned to eliminate duplicates Z: 22 26.270 1.853 0.819 0.839 0.952 0.619 CB 1.334 22 residues pruned to eliminate duplicates Z: 47 21.296 1.904 0.602 0.422 0.870 0.500 CB 1.285 47 residues pruned to eliminate duplicates Z: 21 23.013 1.831 0.775 0.845 0.950 0.600 CA 1.239 21 residues pruned to eliminate duplicates Z: 22 25.003 1.832 0.955 0.815 0.952 0.571 CB 1.216 22 residues pruned to eliminate duplicates Z: 30 23.447 1.841 0.757 0.638 0.828 0.517 CB 1.428 30 residues pruned to eliminate duplicates Z: 23 23.917 1.789 0.853 0.753 1.000 0.500 CB 1.228 27 residues pruned to eliminate duplicates Z: 20 27.906 1.887 0.923 0.913 0.947 0.684 CB 1.318 20 residues pruned to eliminate duplicates Z: 19 27.192 1.925 0.873 0.891 0.944 0.444 CB 1.353 19 residues pruned to eliminate duplicates Z: 21 23.286 1.825 0.813 0.826 1.000 0.500 CB 1.186 21 residues pruned to eliminate duplicates Z: 23 22.765 1.746 0.876 0.845 0.909 0.409 CB 1.212 20 residues pruned to eliminate duplicates Z: 23 26.806 1.799 0.805 0.914 0.955 0.773 CB 1.304 23 residues pruned to eliminate duplicates Z: 24 25.244 1.751 0.750 0.906 1.000 0.870 CB 1.222 24 residues pruned to eliminate duplicates Z: 45 25.887 1.884 0.570 0.591 0.886 0.523 CB 1.365 46 residues pruned to eliminate duplicates Z: 14 17.995 1.959 0.658 0.679 0.923 0.769 CB 1.413 14 residues pruned to eliminate duplicates Z: 17 12.353 1.914 0.437 0.604 0.812 0.625 CB 1.252 17 residues pruned to eliminate duplicates Z: 7 6.731 1.789 0.696 0.691 0.667 0.333 CA 1.141 7 residues pruned to eliminate duplicates Z: 18 10.520 1.762 0.570 0.526 0.647 0.588 CB 1.389 18 residues pruned to eliminate duplicates Z: 16 15.410 1.989 0.597 0.669 0.733 0.667 CB 1.461 16 residues pruned to eliminate duplicates Z: 19 15.930 1.889 0.729 0.547 0.778 0.611 CB 1.412 19 residues pruned to eliminate duplicates Z: 18 16.471 1.912 0.797 0.575 0.765 0.471 CA 1.415 18 residues pruned to eliminate duplicates Z: 17 16.132 1.949 0.649 0.609 0.750 0.562 CA 1.508 17 residues pruned to eliminate duplicates Z: 16 19.259 1.963 0.915 0.644 0.800 0.467 CB 1.445 17 residues pruned to eliminate duplicates Z: 11 21.557 2.031 0.941 0.770 1.000 0.700 CA 1.361 11 residues pruned to eliminate duplicates Z: 11 21.043 2.015 0.951 0.794 1.000 0.600 CA 1.308 11 residues pruned to eliminate duplicates Z: 15 7.315 1.487 0.559 0.488 0.929 0.643 CB 0.919 11 residues pruned to eliminate duplicates Z: 7 3.259 1.420 0.986 0.467 0.833 0.833 CB 0.586 7 residues pruned to eliminate duplicates Z: 7 12.694 1.630 1.133 0.610 1.000 0.833 CB 1.342 9 residues pruned to eliminate duplicates Z: 7 3.809 1.605 0.524 0.382 0.833 0.333 CA 0.865 7 residues pruned to eliminate duplicates Z: 22 14.264 1.833 0.460 0.367 0.952 0.333 CA 1.408 22 residues pruned to eliminate duplicates Z: 6 3.630 1.649 0.218 0.317 0.800 0.600 CA 1.236 6 residues pruned to eliminate duplicates Z: 21 12.568 1.861 0.464 0.314 0.900 0.550 CA 1.408 21 residues pruned to eliminate duplicates Z: 22 12.869 1.842 0.366 0.339 0.952 0.381 CA 1.397 22 residues pruned to eliminate duplicates Z: 22 11.908 1.851 0.361 0.326 0.857 0.429 N 1.457 22 residues pruned to eliminate duplicates Z: 15 7.590 1.746 0.300 0.330 0.786 0.571 CB 1.371 15 residues pruned to eliminate duplicates Z: 19 11.868 1.873 0.446 0.337 0.889 0.500 N 1.389 19 residues pruned to eliminate duplicates Z: 20 12.858 1.816 0.616 0.356 0.842 0.579 CA 1.395 20 residues pruned to eliminate duplicates Z: 20 9.165 1.812 0.440 0.313 0.789 0.421 N 1.256 20 residues pruned to eliminate duplicates Z: 20 12.673 1.807 0.524 0.391 0.842 0.579 N 1.408 20 residues pruned to eliminate duplicates Z: 20 9.000 1.845 0.331 0.277 0.737 0.421 CB 1.469 20 residues pruned to eliminate duplicates Z: 20 10.192 1.823 0.393 0.320 0.842 0.526 N 1.333 20 residues pruned to eliminate duplicates Z: 19 10.039 1.918 0.326 0.253 0.833 0.444 N 1.484 19 residues pruned to eliminate duplicates Z: 30 15.673 1.787 0.527 0.363 0.897 0.690 CA 1.378 30 residues pruned to eliminate duplicates Z: 6 2.152 1.327 0.571 0.292 0.600 0.600 O 0.971 460 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 10 D: 7 E: 33 F: 12 G: 33 H: 10 I: 85 J: 21 K: 10 L: 15 M: 31 N: 10 O: 35 P: 8 Q: 25 R: 52 S: 15 T: 32 CC for partial structure against native data = 34.15 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.387, Connect. = 0.662 for dens.mod. cycle 1 = 0.300, Contrast = 0.448, Connect. = 0.692 for dens.mod. cycle 2 = 0.300, Contrast = 0.524, Connect. = 0.728 for dens.mod. cycle 3 = 0.300, Contrast = 0.526, Connect. = 0.730 for dens.mod. cycle 4 = 0.300, Contrast = 0.532, Connect. = 0.734 for dens.mod. cycle 5 = 0.300, Contrast = 0.534, Connect. = 0.735 for dens.mod. cycle 6 = 0.300, Contrast = 0.537, Connect. = 0.737 for dens.mod. cycle 7 = 0.300, Contrast = 0.538, Connect. = 0.739 for dens.mod. cycle 8 = 0.300, Contrast = 0.540, Connect. = 0.740 for dens.mod. cycle 9 = 0.300, Contrast = 0.541, Connect. = 0.741 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3041 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 677 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 23.076 1.897 0.413 0.909 1.000 0.947 CA 1.402 B: 12 15.078 2.012 0.338 0.810 0.909 0.636 CB 1.417 C: 20 23.579 1.927 0.430 0.920 1.000 0.842 CA 1.382 21 residues pruned to eliminate duplicates D: 10 23.431 2.111 0.801 0.875 1.000 0.778 CB 1.494 E: 10 10.356 1.759 0.372 0.762 0.889 0.333 CB 1.274 F: 20 26.297 1.916 0.697 0.907 1.000 0.842 CB 1.319 19 residues pruned to eliminate duplicates G: 29 18.185 1.949 0.487 0.563 0.857 0.714 CB 1.302 11 residues pruned to eliminate duplicates H: 11 17.527 1.934 0.550 0.866 1.000 0.900 CB 1.353 I: 25 12.159 1.827 0.471 0.353 0.958 0.625 CB 1.130 J: 11 20.987 1.942 0.746 0.873 1.000 0.800 CA 1.425 10 residues pruned to eliminate duplicates K: 14 12.714 1.920 0.458 0.771 0.846 0.692 CA 1.171 14 residues pruned to eliminate duplicates L: 8 6.799 1.667 0.499 0.587 0.857 0.857 CA 1.104 M: 21 26.711 1.855 0.768 0.913 1.000 0.650 CB 1.289 20 residues pruned to eliminate duplicates N: 13 16.225 1.997 0.573 0.765 0.917 0.833 CA 1.286 14 residues pruned to eliminate duplicates O: 14 14.613 1.811 0.545 0.774 0.923 0.692 CA 1.232 13 residues pruned to eliminate duplicates P: 11 12.368 1.777 0.522 0.759 0.900 0.600 CB 1.276 9 residues pruned to eliminate duplicates Q: 20 21.286 1.877 0.342 0.919 1.000 0.947 CA 1.367 10 residues pruned to eliminate duplicates R: 20 24.412 1.841 0.785 0.904 1.000 0.684 CB 1.214 20 residues pruned to eliminate duplicates S: 47 17.273 1.881 0.508 0.389 0.870 0.652 CB 1.162 T: 20 27.167 1.887 0.638 0.927 1.000 0.947 CA 1.413 20 residues pruned to eliminate duplicates U: 11 15.409 1.954 0.553 0.804 0.900 0.800 CB 1.369 11 residues pruned to eliminate duplicates V: 20 12.239 1.789 0.279 0.927 0.947 0.895 CB 0.908 W: 11 15.984 1.939 0.334 0.875 1.000 0.800 CB 1.421 11 residues pruned to eliminate duplicates X: 22 11.927 1.744 0.426 0.835 1.000 0.667 CB 0.784 20 residues pruned to eliminate duplicates Y: 22 18.534 1.794 0.468 0.927 1.000 0.952 CA 1.077 Z: 13 12.886 1.925 0.725 0.368 0.917 0.417 N 1.408 Z: 12 11.211 1.911 0.170 0.781 0.909 0.727 CB 1.299 12 residues pruned to eliminate duplicates Z: 10 11.972 2.092 0.250 0.441 1.000 0.889 CB 1.621 Z: 22 20.878 1.740 0.616 0.905 1.000 0.857 CA 1.154 22 residues pruned to eliminate duplicates Z: 20 24.445 1.884 0.677 0.915 1.000 0.789 CB 1.254 22 residues pruned to eliminate duplicates Z: 18 32.407 1.945 1.005 0.869 1.000 0.529 CB 1.473 21 residues pruned to eliminate duplicates Z: 9 13.187 1.810 0.680 0.881 1.000 0.750 CB 1.110 Z: 8 4.897 1.719 0.184 0.545 0.714 0.429 CB 1.219 Z: 38 18.277 1.914 0.495 0.352 0.946 0.649 CB 1.303 38 residues pruned to eliminate duplicates Z: 22 19.226 1.751 0.549 0.921 1.000 0.905 CA 1.089 22 residues pruned to eliminate duplicates Z: 11 11.079 1.847 0.210 0.837 1.000 0.800 CB 1.172 11 residues pruned to eliminate duplicates Z: 6 7.270 1.819 0.072 0.840 1.000 0.800 CB 1.245 Z: 11 21.623 2.054 0.925 0.754 0.900 0.600 CA 1.533 11 residues pruned to eliminate duplicates Z: 14 12.793 1.894 0.622 0.344 0.923 0.462 N 1.482 13 residues pruned to eliminate duplicates Z: 10 18.612 2.161 0.401 0.888 1.000 0.778 CB 1.476 10 residues pruned to eliminate duplicates 6 1.757 1.395 0.268 0.284 0.600 0.600 CA 0.944 ? Z: 13 19.363 1.930 0.575 0.847 0.917 0.583 N 1.489 13 residues pruned to eliminate duplicates Z: 7 4.812 1.700 0.384 0.720 0.833 0.333 CB 0.822 7 residues pruned to eliminate duplicates Z: 12 6.616 1.722 0.527 0.321 0.727 0.455 CB 1.271 12 residues pruned to eliminate duplicates Z: 22 17.851 1.778 0.507 0.878 1.000 0.714 CA 1.056 19 residues pruned to eliminate duplicates Z: 20 31.129 1.887 0.950 0.938 0.947 0.474 CB 1.424 20 residues pruned to eliminate duplicates Z: 12 19.272 1.959 0.585 0.926 1.000 0.909 CA 1.313 12 residues pruned to eliminate duplicates Z: 14 12.405 1.909 0.528 0.590 0.923 0.769 CB 1.172 10 residues pruned to eliminate duplicates Z: 28 15.414 1.835 0.438 0.689 0.889 0.519 CB 1.064 6 residues pruned to eliminate duplicates Z: 7 3.412 1.761 0.274 0.861 1.000 0.833 CB 0.456 Z: 10 4.838 1.876 0.109 0.374 0.667 0.667 N 1.331 10 residues pruned to eliminate duplicates Z: 11 15.102 1.902 0.381 0.868 1.000 0.700 CB 1.329 11 residues pruned to eliminate duplicates Z: 8 10.529 1.925 0.329 0.892 0.857 0.857 CB 1.304 Z: 8 14.803 1.938 0.775 0.779 1.000 0.857 CB 1.272 Z: 39 20.352 1.855 0.669 0.365 0.947 0.526 CB 1.301 39 residues pruned to eliminate duplicates Z: 19 15.334 1.918 0.473 0.936 1.000 1.000 CB 0.891 19 residues pruned to eliminate duplicates Z: 34 15.125 1.852 0.461 0.399 0.909 0.727 CB 1.191 33 residues pruned to eliminate duplicates Z: 19 19.436 1.904 0.635 0.933 1.000 0.722 CB 1.027 22 residues pruned to eliminate duplicates Z: 6 4.972 1.811 0.173 0.501 0.800 0.600 CB 1.308 Z: 15 25.870 1.966 0.924 0.898 0.929 0.714 CB 1.408 15 residues pruned to eliminate duplicates Z: 27 12.675 1.890 0.454 0.316 0.885 0.500 CB 1.253 21 residues pruned to eliminate duplicates Z: 6 4.624 1.725 0.061 0.662 0.800 0.800 C 1.216 Z: 11 15.819 1.858 0.459 0.917 1.000 0.900 CA 1.302 10 residues pruned to eliminate duplicates Z: 6 3.224 1.647 0.218 0.444 0.800 0.400 CB 0.952 Z: 10 21.465 2.031 1.010 0.919 1.000 0.889 CB 1.235 10 residues pruned to eliminate duplicates Z: 9 8.084 1.536 0.721 0.545 0.875 0.625 CB 1.182 Z: 12 12.604 1.689 0.671 0.872 0.818 0.636 CB 1.200 12 residues pruned to eliminate duplicates Z: 11 14.593 1.915 0.429 0.882 0.900 0.900 CB 1.356 11 residues pruned to eliminate duplicates Z: 11 15.418 1.887 0.509 0.796 1.000 0.400 CB 1.320 11 residues pruned to eliminate duplicates Z: 23 9.192 1.857 0.344 0.281 0.864 0.545 CB 1.165 23 residues pruned to eliminate duplicates Z: 9 6.399 1.669 0.580 0.428 0.875 0.500 CB 1.056 Z: 12 21.765 2.015 0.760 0.898 1.000 0.818 CB 1.324 12 residues pruned to eliminate duplicates Z: 19 23.693 1.955 0.628 0.930 1.000 0.944 CB 1.227 19 residues pruned to eliminate duplicates 6 1.842 1.587 0.244 0.304 0.600 0.600 CB 0.865 ? Z: 12 11.220 1.716 0.536 0.844 0.909 0.636 CA 1.050 12 residues pruned to eliminate duplicates Z: 6 4.931 1.740 0.761 0.287 0.800 0.800 CB 1.143 5 residues pruned to eliminate duplicates Z: 70 27.843 1.922 0.655 0.429 0.899 0.551 CB 1.263 66 residues pruned to eliminate duplicates Z: 7 5.143 1.949 0.040 0.514 0.833 0.333 CB 1.226 Z: 11 9.745 1.728 0.795 0.406 0.900 0.500 CB 1.219 11 residues pruned to eliminate duplicates Z: 19 22.237 1.891 0.743 0.874 0.944 0.722 CB 1.226 19 residues pruned to eliminate duplicates Z: 8 5.742 1.734 0.194 0.576 0.857 0.714 CB 1.137 8 residues pruned to eliminate duplicates Z: 8 5.827 1.716 0.013 0.566 1.000 0.857 CB 1.189 Z: 12 16.818 1.858 0.539 0.899 1.000 0.727 CB 1.268 11 residues pruned to eliminate duplicates Z: 11 11.569 1.823 0.278 0.900 1.000 0.800 CB 1.122 11 residues pruned to eliminate duplicates Z: 22 21.502 1.780 0.618 0.928 1.000 0.905 CA 1.141 22 residues pruned to eliminate duplicates Z: 6 4.447 1.847 -0.081 0.607 0.800 0.400 CA 1.324 Z: 11 11.447 1.777 0.411 0.847 1.000 0.800 CB 1.072 11 residues pruned to eliminate duplicates Z: 8 12.975 1.923 0.366 0.872 1.000 0.714 CB 1.361 7 residues pruned to eliminate duplicates Z: 19 17.143 1.797 0.462 0.942 1.000 0.889 CA 1.067 19 residues pruned to eliminate duplicates Z: 8 5.181 1.678 0.293 0.445 0.857 0.857 N 1.114 Z: 11 21.986 1.807 0.975 0.905 1.000 0.700 CA 1.386 11 residues pruned to eliminate duplicates Z: 11 9.236 1.838 0.099 0.889 1.000 0.700 CB 1.041 11 residues pruned to eliminate duplicates Z: 11 13.904 1.877 0.654 0.741 0.800 0.500 CB 1.427 Z: 22 13.366 1.810 0.512 0.388 0.905 0.476 CA 1.326 Z: 11 17.397 1.938 0.518 0.915 1.000 1.000 CA 1.321 11 residues pruned to eliminate duplicates Z: 21 10.323 1.683 0.379 0.422 0.900 0.650 CB 1.199 10 residues pruned to eliminate duplicates Z: 21 6.784 1.585 0.367 0.295 0.800 0.400 CB 1.100 21 residues pruned to eliminate duplicates Z: 10 13.635 1.805 0.312 0.874 1.000 0.778 CB 1.398 9 residues pruned to eliminate duplicates Z: 9 9.562 1.726 0.651 0.886 0.875 0.500 CB 0.979 9 residues pruned to eliminate duplicates Z: 12 12.317 1.743 0.739 0.890 0.909 0.727 CB 0.970 12 residues pruned to eliminate duplicates Z: 11 7.202 1.898 0.310 0.403 0.800 0.700 CB 1.269 11 residues pruned to eliminate duplicates Z: 6 2.432 1.484 0.071 0.312 1.000 0.400 CB 0.843 6 residues pruned to eliminate duplicates Z: 19 31.828 1.966 1.019 0.927 1.000 0.778 CB 1.324 19 residues pruned to eliminate duplicates Z: 20 35.440 1.916 1.010 0.924 1.000 0.789 CB 1.482 20 residues pruned to eliminate duplicates Z: 11 13.101 1.914 0.282 0.797 1.000 0.800 CB 1.302 11 residues pruned to eliminate duplicates Z: 12 16.624 1.900 0.425 0.846 1.000 0.727 CA 1.375 12 residues pruned to eliminate duplicates Z: 21 33.303 1.852 1.061 0.883 1.000 0.700 CB 1.411 20 residues pruned to eliminate duplicates Z: 11 18.879 2.080 0.382 0.886 1.000 0.900 CA 1.499 11 residues pruned to eliminate duplicates Z: 10 7.362 1.799 0.262 0.881 1.000 1.000 CB 0.782 Z: 11 15.674 1.786 0.613 0.889 0.900 0.500 CB 1.377 11 residues pruned to eliminate duplicates Z: 41 19.489 1.920 0.608 0.343 0.875 0.600 CB 1.354 41 residues pruned to eliminate duplicates Z: 16 8.819 1.629 0.643 0.376 0.800 0.533 N 1.214 16 residues pruned to eliminate duplicates Z: 21 30.242 1.832 1.187 0.877 0.950 0.600 CB 1.290 21 residues pruned to eliminate duplicates Z: 9 13.080 1.901 0.611 0.840 0.875 0.500 CB 1.288 9 residues pruned to eliminate duplicates Z: 11 6.952 1.629 0.379 0.451 0.900 0.900 CB 1.143 11 residues pruned to eliminate duplicates Z: 20 12.638 1.861 0.431 0.617 0.789 0.684 CB 1.234 20 residues pruned to eliminate duplicates Z: 11 12.704 1.851 0.401 0.891 1.000 0.800 CB 1.113 11 residues pruned to eliminate duplicates Z: 6 3.629 1.754 0.398 0.296 0.800 0.600 CB 1.038 Z: 19 20.014 1.838 0.843 0.895 0.833 0.611 CB 1.198 19 residues pruned to eliminate duplicates Z: 9 5.636 1.700 0.282 0.346 0.875 0.500 CB 1.236 7 residues pruned to eliminate duplicates Z: 29 18.199 1.900 0.406 0.607 0.929 0.571 CA 1.252 29 residues pruned to eliminate duplicates Z: 7 8.259 1.766 0.712 0.492 0.833 0.667 N 1.349 7 residues pruned to eliminate duplicates Z: 11 16.671 2.037 0.556 0.859 0.900 0.800 CA 1.359 11 residues pruned to eliminate duplicates Z: 17 15.850 1.908 0.840 0.847 0.938 0.812 CB 0.894 16 residues pruned to eliminate duplicates Z: 7 8.369 1.973 0.091 0.512 1.000 0.667 CA 1.568 6 residues pruned to eliminate duplicates Z: 19 20.472 1.870 0.689 0.873 0.944 0.778 CA 1.178 19 residues pruned to eliminate duplicates Z: 15 21.354 1.969 0.588 0.902 1.000 0.786 CB 1.302 15 residues pruned to eliminate duplicates Z: 10 5.009 1.491 0.223 0.426 0.778 0.556 CB 1.272 10 residues pruned to eliminate duplicates Z: 9 3.164 1.469 0.374 0.465 0.750 0.625 CB 0.766 9 residues pruned to eliminate duplicates Z: 10 9.717 1.836 0.172 0.866 1.000 0.889 CB 1.102 10 residues pruned to eliminate duplicates Z: 9 4.993 1.437 0.269 0.416 0.875 0.625 CB 1.208 Z: 12 14.930 1.752 0.503 0.908 1.000 0.818 CA 1.213 12 residues pruned to eliminate duplicates Z: 6 4.770 1.743 0.514 0.564 0.800 0.800 CB 0.950 9 residues pruned to eliminate duplicates Z: 11 15.299 1.793 0.685 0.843 0.900 0.700 CA 1.325 11 residues pruned to eliminate duplicates Z: 20 22.558 1.831 1.124 0.888 0.947 0.526 CB 1.012 20 residues pruned to eliminate duplicates Z: 8 8.492 1.822 0.464 0.417 0.857 0.571 CB 1.530 Z: 6 3.462 1.206 0.449 0.564 0.800 0.600 C 1.041 Z: 20 24.732 1.862 1.272 0.908 0.947 0.526 CB 1.005 20 residues pruned to eliminate duplicates Z: 6 5.285 1.557 0.295 0.573 1.000 0.600 CA 1.093 9 1.988 1.488 0.101 0.356 0.625 0.500 CB 0.802 ? Z: 16 9.991 1.867 0.556 0.505 0.733 0.533 CB 1.205 9 residues pruned to eliminate duplicates Z: 6 3.644 1.468 0.715 0.355 0.600 0.600 O 1.262 Z: 9 7.927 1.792 0.408 0.409 1.000 0.375 CB 1.222 7 residues pruned to eliminate duplicates Z: 9 4.030 1.591 0.294 0.258 0.750 0.375 CA 1.217 9 residues pruned to eliminate duplicates Z: 10 6.737 1.815 0.539 0.489 0.667 0.556 CB 1.220 10 residues pruned to eliminate duplicates Z: 20 20.342 1.853 0.737 0.913 1.000 0.737 CB 1.026 19 residues pruned to eliminate duplicates Z: 11 5.264 1.687 0.531 0.301 0.700 0.700 CB 1.149 Z: 18 12.788 1.748 0.498 0.616 0.941 0.588 CB 1.128 18 residues pruned to eliminate duplicates Z: 9 7.609 1.582 0.522 0.820 0.875 0.875 CB 0.967 Z: 14 6.305 1.555 0.419 0.273 0.846 0.308 CB 1.212 11 residues pruned to eliminate duplicates Z: 7 4.294 1.558 0.466 0.650 0.833 0.667 CB 0.801 Z: 11 20.919 2.055 0.904 0.910 0.900 0.900 CB 1.332 11 residues pruned to eliminate duplicates Z: 20 27.548 1.847 0.792 0.872 0.947 0.368 CB 1.468 20 residues pruned to eliminate duplicates Z: 13 10.526 1.784 0.482 0.416 0.917 0.750 CB 1.368 13 residues pruned to eliminate duplicates Z: 12 11.884 1.701 0.641 0.898 0.818 0.545 CB 1.122 11 residues pruned to eliminate duplicates Z: 20 13.831 1.810 0.448 0.571 0.895 0.684 CB 1.264 20 residues pruned to eliminate duplicates Z: 9 7.512 1.629 0.463 0.801 1.000 0.625 CB 0.856 9 residues pruned to eliminate duplicates Z: 8 12.055 1.976 0.427 0.787 1.000 0.571 CB 1.255 8 residues pruned to eliminate duplicates Z: 22 24.569 1.760 0.896 0.908 0.952 0.714 CB 1.198 22 residues pruned to eliminate duplicates Z: 21 19.210 1.772 0.517 0.892 1.000 0.850 CA 1.148 21 residues pruned to eliminate duplicates Z: 14 9.083 1.661 0.428 0.865 0.846 0.462 CB 0.920 14 residues pruned to eliminate duplicates Z: 11 14.832 1.833 0.717 0.898 1.000 0.900 CB 1.066 11 residues pruned to eliminate duplicates Z: 19 26.071 1.884 0.805 0.912 1.000 0.833 CB 1.280 19 residues pruned to eliminate duplicates Z: 7 4.338 1.644 0.440 0.434 0.833 0.500 CB 0.961 Z: 13 5.857 1.819 0.090 0.374 0.917 0.583 CB 1.064 13 residues pruned to eliminate duplicates Z: 12 20.752 1.838 0.888 0.907 1.000 0.636 CA 1.281 11 residues pruned to eliminate duplicates Z: 19 16.145 1.841 0.477 0.668 0.944 0.778 CB 1.269 19 residues pruned to eliminate duplicates Z: 11 14.985 1.865 0.839 0.835 1.000 0.800 CB 1.035 11 residues pruned to eliminate duplicates Z: 20 20.218 1.860 1.072 0.929 0.947 0.632 CB 0.889 20 residues pruned to eliminate duplicates Z: 11 11.009 1.783 0.494 0.902 1.000 0.500 CB 0.932 11 residues pruned to eliminate duplicates Z: 30 17.064 1.735 0.494 0.467 0.931 0.621 CB 1.358 31 residues pruned to eliminate duplicates Z: 13 10.882 1.947 0.456 0.438 0.917 0.667 CB 1.289 13 residues pruned to eliminate duplicates Z: 7 3.435 1.765 0.181 0.445 0.667 0.500 CB 1.068 Z: 22 12.681 1.747 0.412 0.402 0.905 0.571 CB 1.374 22 residues pruned to eliminate duplicates Z: 10 7.275 1.600 0.993 0.475 0.667 0.667 CA 1.170 18 residues pruned to eliminate duplicates Z: 15 11.585 1.873 0.399 0.406 0.929 0.714 CA 1.404 15 residues pruned to eliminate duplicates Z: 8 6.280 1.506 0.653 0.530 0.857 0.429 N 1.080 Z: 7 8.641 1.580 0.609 0.679 1.000 1.000 CB 1.177 Z: 32 14.607 1.854 0.367 0.367 0.968 0.387 CB 1.233 39 residues pruned to eliminate duplicates Z: 13 13.286 1.515 0.784 0.911 0.917 0.750 CB 1.097 13 residues pruned to eliminate duplicates Z: 7 5.651 1.823 0.037 0.724 1.000 0.667 CB 0.997 6 residues pruned to eliminate duplicates Z: 6 3.774 1.770 0.183 0.687 0.800 0.800 CB 0.849 6 residues pruned to eliminate duplicates Z: 10 11.674 2.041 0.220 0.870 1.000 0.889 CB 1.140 10 residues pruned to eliminate duplicates Z: 7 5.782 1.777 0.456 0.379 1.000 0.667 CB 1.037 7 residues pruned to eliminate duplicates Z: 12 4.559 1.648 0.476 0.290 0.636 0.364 N 1.124 5 residues pruned to eliminate duplicates Z: 24 11.336 1.722 0.536 0.416 0.826 0.435 CB 1.180 24 residues pruned to eliminate duplicates Z: 22 23.544 1.762 0.690 0.910 1.000 0.857 CA 1.223 22 residues pruned to eliminate duplicates Z: 11 19.134 1.843 0.935 0.861 0.900 0.800 CA 1.386 12 residues pruned to eliminate duplicates Z: 6 5.473 1.725 0.395 0.482 0.800 0.600 N 1.294 12 residues pruned to eliminate duplicates Z: 9 5.614 1.509 0.267 0.726 0.875 0.500 CB 0.967 9 residues pruned to eliminate duplicates Z: 10 7.807 1.755 0.221 0.870 1.000 0.889 CB 0.887 10 residues pruned to eliminate duplicates Z: 14 7.682 1.731 0.595 0.417 0.692 0.385 N 1.215 14 residues pruned to eliminate duplicates Z: 15 15.339 1.640 0.573 0.922 1.000 0.929 CA 1.118 15 residues pruned to eliminate duplicates Z: 13 12.368 1.713 0.350 0.875 1.000 0.500 CB 1.122 14 residues pruned to eliminate duplicates Z: 7 4.718 1.493 0.621 0.295 0.833 0.500 CB 1.202 Z: 11 15.831 1.815 0.704 0.881 1.000 0.800 CB 1.172 11 residues pruned to eliminate duplicates Z: 20 6.371 1.747 0.105 0.572 0.842 0.737 CB 0.839 20 residues pruned to eliminate duplicates Z: 13 10.284 1.911 0.450 0.508 0.750 0.667 CA 1.417 13 residues pruned to eliminate duplicates Z: 22 10.155 1.727 0.382 0.340 0.952 0.476 CB 1.161 22 residues pruned to eliminate duplicates Z: 20 12.419 1.660 0.606 0.506 0.947 0.368 CB 1.121 20 residues pruned to eliminate duplicates Z: 19 8.429 1.560 0.337 0.404 0.778 0.556 CB 1.355 30 residues pruned to eliminate duplicates Z: 11 11.773 1.573 0.368 0.882 1.000 0.700 CB 1.252 10 residues pruned to eliminate duplicates Z: 7 7.890 1.725 0.798 0.637 1.000 0.500 N 0.913 Z: 9 16.692 1.938 0.605 0.847 1.000 0.750 CA 1.409 10 residues pruned to eliminate duplicates Z: 6 4.423 1.447 0.701 0.594 0.800 0.800 CB 0.918 Z: 9 11.304 1.823 0.507 0.800 1.000 0.750 CB 1.119 9 residues pruned to eliminate duplicates Z: 8 4.046 1.598 0.220 0.516 0.714 0.571 N 1.081 7 residues pruned to eliminate duplicates Z: 9 3.560 1.394 0.460 0.281 0.750 0.250 CB 1.056 Z: 12 11.142 1.920 0.371 0.432 0.909 0.727 CB 1.507 16 residues pruned to eliminate duplicates Z: 23 22.354 1.755 0.739 0.919 1.000 0.818 CA 1.101 23 residues pruned to eliminate duplicates Z: 11 22.820 1.925 0.860 0.876 1.000 0.800 CB 1.465 11 residues pruned to eliminate duplicates Z: 6 4.521 1.517 0.220 0.420 1.000 0.600 O 1.188 Z: 11 18.012 1.734 0.745 0.900 1.000 0.900 CA 1.344 11 residues pruned to eliminate duplicates Z: 12 12.386 1.642 0.593 0.827 1.000 0.636 CB 1.075 12 residues pruned to eliminate duplicates Z: 10 9.740 1.852 0.374 0.499 1.000 0.778 CB 1.276 10 residues pruned to eliminate duplicates Z: 19 8.800 1.892 0.297 0.536 0.722 0.611 CB 1.129 19 residues pruned to eliminate duplicates Z: 14 17.619 1.865 0.601 0.918 1.000 1.000 CB 1.155 14 residues pruned to eliminate duplicates Z: 12 9.083 1.956 0.199 0.406 0.909 0.455 CA 1.417 12 residues pruned to eliminate duplicates Z: 19 29.028 1.923 0.977 0.907 0.944 0.556 CB 1.354 19 residues pruned to eliminate duplicates Z: 50 18.507 1.768 0.548 0.374 0.878 0.633 CB 1.259 82 residues pruned to eliminate duplicates Z: 9 4.232 1.749 0.404 0.856 0.875 0.375 CB 0.513 8 residues pruned to eliminate duplicates Z: 20 24.335 1.913 0.961 0.914 0.947 0.684 CB 1.111 20 residues pruned to eliminate duplicates Z: 9 10.273 1.618 0.780 0.874 1.000 0.625 CB 0.918 9 residues pruned to eliminate duplicates Z: 8 3.081 1.567 -0.001 0.454 0.857 0.571 CB 0.910 Z: 9 15.055 1.893 0.577 0.847 1.000 0.750 CA 1.323 9 residues pruned to eliminate duplicates Z: 8 10.412 1.568 0.940 0.842 1.000 0.857 CB 0.964 8 residues pruned to eliminate duplicates Z: 11 6.803 1.527 0.587 0.407 1.000 0.400 CB 0.978 Z: 10 15.589 1.841 1.036 0.801 0.778 0.556 CB 1.370 10 residues pruned to eliminate duplicates Z: 16 6.576 1.443 0.375 0.368 0.933 0.600 CB 1.056 Z: 9 8.847 1.799 0.641 0.560 1.000 0.500 CB 1.000 10 residues pruned to eliminate duplicates Z: 7 7.220 1.846 0.661 0.384 1.000 0.667 CB 1.088 7 residues pruned to eliminate duplicates Z: 16 15.806 1.910 0.660 0.635 0.867 0.600 CA 1.309 16 residues pruned to eliminate duplicates Z: 47 20.507 1.860 0.653 0.363 0.891 0.609 CB 1.279 47 residues pruned to eliminate duplicates Z: 7 2.546 1.472 0.408 0.400 0.667 0.500 CB 0.835 Z: 10 12.605 1.898 0.346 0.792 1.000 0.778 CA 1.273 10 residues pruned to eliminate duplicates Z: 24 11.059 1.747 0.617 0.346 0.826 0.391 CB 1.168 25 residues pruned to eliminate duplicates Z: 33 14.484 1.708 0.478 0.368 0.906 0.531 CB 1.289 12 residues pruned to eliminate duplicates Z: 10 13.177 1.746 0.387 0.850 1.000 0.889 CA 1.344 9 residues pruned to eliminate duplicates 9 1.799 1.511 0.220 0.303 0.625 0.500 CB 0.687 ? Z: 17 24.689 1.846 0.828 0.919 1.000 0.938 CA 1.290 17 residues pruned to eliminate duplicates Z: 7 8.093 1.899 0.371 0.675 1.000 0.500 CB 1.080 7 residues pruned to eliminate duplicates Z: 13 5.176 1.709 0.459 0.402 0.833 0.333 CB 0.797 Z: 22 26.452 1.803 0.884 0.920 1.000 0.524 CA 1.196 23 residues pruned to eliminate duplicates Z: 11 13.548 2.021 0.331 0.726 0.900 0.600 CB 1.443 11 residues pruned to eliminate duplicates Z: 7 4.352 1.641 -0.124 0.660 0.833 0.833 O 1.278 7 residues pruned to eliminate duplicates Z: 12 5.878 1.722 0.228 0.285 0.909 0.636 CB 1.174 12 residues pruned to eliminate duplicates Z: 15 21.578 1.837 0.725 0.872 0.929 0.786 CA 1.429 15 residues pruned to eliminate duplicates Z: 10 9.163 1.615 0.554 0.543 0.889 0.667 CB 1.312 10 residues pruned to eliminate duplicates Z: 8 2.095 1.486 0.397 0.352 0.714 0.571 CB 0.627 Z: 12 16.396 1.823 0.585 0.886 1.000 0.636 CA 1.235 11 residues pruned to eliminate duplicates Z: 12 15.043 1.962 0.679 0.447 0.909 0.818 N 1.600 12 residues pruned to eliminate duplicates Z: 22 13.647 1.802 0.535 0.385 0.857 0.524 CA 1.420 21 residues pruned to eliminate duplicates Z: 7 3.207 1.424 0.254 0.315 0.833 0.500 CA 1.080 7 residues pruned to eliminate duplicates Z: 13 6.581 1.808 0.137 0.356 0.917 0.667 CB 1.178 13 residues pruned to eliminate duplicates Z: 7 2.133 1.551 0.023 0.219 0.667 0.167 N 1.145 7 residues pruned to eliminate duplicates 8 1.487 1.477 0.300 0.194 0.714 0.571 CA 0.591 ? Z: 6 5.476 1.817 0.369 0.361 1.000 0.400 CA 1.143 6 residues pruned to eliminate duplicates Z: 20 28.739 1.898 0.846 0.895 0.947 0.895 CA 1.424 20 residues pruned to eliminate duplicates Z: 20 31.704 1.879 1.038 0.942 1.000 0.737 CB 1.317 20 residues pruned to eliminate duplicates Z: 7 7.660 1.915 0.260 0.627 0.833 0.667 CB 1.380 Z: 10 3.245 1.480 0.378 0.210 0.667 0.333 O 1.121 Z: 10 8.335 1.662 0.316 0.542 1.000 0.667 CB 1.219 10 residues pruned to eliminate duplicates Z: 7 9.478 1.782 0.686 0.556 0.833 0.833 CA 1.463 Z: 13 8.813 1.634 0.271 0.861 1.000 0.917 CB 0.900 13 residues pruned to eliminate duplicates Z: 7 2.968 1.445 -0.008 0.504 1.000 0.667 O 0.842 7 residues pruned to eliminate duplicates Z: 10 12.422 1.869 0.940 0.904 1.000 0.667 CB 0.814 9 residues pruned to eliminate duplicates Z: 8 2.370 1.583 0.449 0.177 0.571 0.429 CB 1.010 Z: 12 14.807 1.783 0.577 0.892 1.000 1.000 CB 1.141 12 residues pruned to eliminate duplicates Z: 22 24.255 1.697 1.383 0.912 1.000 0.571 CB 0.926 22 residues pruned to eliminate duplicates Z: 6 2.887 1.554 0.141 0.245 0.800 0.600 CB 1.221 Z: 20 16.468 1.825 0.469 0.689 0.947 0.737 CB 1.251 20 residues pruned to eliminate duplicates Z: 8 14.314 1.926 0.748 0.920 1.000 1.000 CB 1.132 9 residues pruned to eliminate duplicates Z: 6 2.150 1.427 0.510 0.298 0.600 0.600 C 0.932 Z: 7 2.683 1.267 0.141 0.353 1.000 0.333 CA 0.889 4 residues pruned to eliminate duplicates Z: 8 11.340 1.835 0.556 0.663 1.000 0.714 CB 1.292 19 residues pruned to eliminate duplicates Z: 20 23.565 1.855 0.974 0.896 1.000 0.789 CB 1.057 20 residues pruned to eliminate duplicates Z: 7 3.518 1.359 0.424 0.272 1.000 0.500 CA 0.962 5 residues pruned to eliminate duplicates Z: 6 2.114 1.272 0.958 0.530 0.600 0.400 N 0.614 6 1.158 1.348 -0.097 0.601 0.600 0.400 CB 0.644 ? Z: 8 5.724 1.596 0.660 0.566 0.857 0.429 CB 0.894 Z: 9 8.519 1.817 0.257 0.540 1.000 0.750 N 1.269 9 residues pruned to eliminate duplicates Z: 10 10.720 1.718 0.607 0.841 1.000 0.556 CB 0.965 10 residues pruned to eliminate duplicates Z: 44 17.380 1.844 0.545 0.351 0.907 0.605 CB 1.206 44 residues pruned to eliminate duplicates Z: 7 4.291 1.477 0.600 0.656 1.000 0.667 CB 0.641 7 residues pruned to eliminate duplicates Z: 23 25.831 1.742 0.913 0.931 1.000 0.727 CB 1.155 23 residues pruned to eliminate duplicates Z: 9 3.900 1.419 0.319 0.634 0.875 0.500 CB 0.742 9 residues pruned to eliminate duplicates Z: 8 3.819 1.527 0.355 0.339 0.714 0.571 CB 1.164 Z: 13 7.939 1.843 0.386 0.313 0.917 0.333 CB 1.203 13 residues pruned to eliminate duplicates Z: 23 21.119 1.731 0.775 0.857 0.955 0.591 CA 1.132 23 residues pruned to eliminate duplicates Z: 26 11.646 1.767 0.340 0.546 0.760 0.560 CB 1.237 26 residues pruned to eliminate duplicates Z: 10 9.391 1.671 0.362 0.838 1.000 0.444 CB 1.027 10 residues pruned to eliminate duplicates Z: 8 3.193 1.720 0.458 0.191 0.571 0.429 CB 1.219 8 residues pruned to eliminate duplicates Z: 12 5.427 1.407 0.666 0.281 1.000 0.364 CB 0.894 Z: 7 2.835 1.614 0.808 0.263 0.667 0.333 CB 0.780 Z: 7 5.475 1.633 0.671 0.470 0.667 0.667 CB 1.266 7 residues pruned to eliminate duplicates Z: 7 6.271 1.581 0.225 0.665 0.833 0.833 CB 1.361 6 residues pruned to eliminate duplicates Z: 6 2.669 1.414 0.757 0.331 0.600 0.400 O 0.963 Z: 13 18.151 1.572 0.882 0.925 1.000 1.000 CB 1.243 12 residues pruned to eliminate duplicates Z: 11 4.785 1.638 0.346 0.377 0.800 0.400 CB 0.978 8 residues pruned to eliminate duplicates Z: 17 28.813 1.904 1.022 0.906 1.000 0.625 CB 1.331 17 residues pruned to eliminate duplicates Z: 11 8.254 1.716 0.354 0.815 0.800 0.500 CB 1.068 11 residues pruned to eliminate duplicates Z: 14 9.645 1.978 0.117 0.392 0.923 0.692 CB 1.472 14 residues pruned to eliminate duplicates Z: 8 13.226 1.763 0.508 0.852 1.000 0.857 N 1.390 8 residues pruned to eliminate duplicates Z: 11 4.969 1.528 0.435 0.354 0.900 0.300 CB 0.932 8 residues pruned to eliminate duplicates Z: 21 24.523 1.821 1.120 0.905 0.850 0.500 CB 1.189 20 residues pruned to eliminate duplicates Z: 11 8.102 1.636 0.696 0.657 0.700 0.200 CB 1.140 11 residues pruned to eliminate duplicates Z: 9 11.632 2.016 0.581 0.891 1.000 1.000 CB 0.928 9 residues pruned to eliminate duplicates Z: 45 15.448 1.808 0.520 0.350 0.909 0.614 CB 1.097 45 residues pruned to eliminate duplicates Z: 11 10.880 1.789 0.312 0.913 1.000 0.900 CB 1.037 11 residues pruned to eliminate duplicates Z: 10 4.135 1.697 -0.006 0.369 0.889 0.556 CB 1.058 Z: 10 5.776 1.522 0.462 0.521 0.889 0.667 CB 0.954 10 residues pruned to eliminate duplicates Z: 11 15.381 1.912 0.823 0.868 0.900 0.800 CA 1.134 11 residues pruned to eliminate duplicates Z: 14 14.101 1.853 0.547 0.884 0.923 0.846 CA 1.069 14 residues pruned to eliminate duplicates Z: 19 9.335 1.787 0.392 0.320 0.889 0.556 CA 1.213 19 residues pruned to eliminate duplicates Z: 7 3.068 1.697 0.066 0.278 0.833 0.500 CB 1.067 7 residues pruned to eliminate duplicates Z: 8 5.817 1.684 0.353 0.411 1.000 0.429 CB 1.059 8 residues pruned to eliminate duplicates Z: 8 6.476 1.341 0.526 0.786 1.000 0.714 CB 0.930 Z: 14 15.705 1.673 0.815 0.877 0.846 0.615 CB 1.231 14 residues pruned to eliminate duplicates Z: 10 14.015 1.799 0.673 0.862 1.000 0.889 CB 1.140 10 residues pruned to eliminate duplicates Z: 21 10.989 1.608 0.489 0.614 0.850 0.500 CB 1.084 21 residues pruned to eliminate duplicates Z: 6 2.009 1.488 0.580 0.467 0.600 0.600 CB 0.658 Z: 15 15.219 1.821 0.875 0.824 1.000 0.643 CB 0.900 15 residues pruned to eliminate duplicates Z: 8 6.357 1.394 0.873 0.609 0.857 0.714 CA 0.968 Z: 20 31.009 1.888 0.922 0.921 1.000 0.684 CB 1.380 20 residues pruned to eliminate duplicates Z: 8 9.451 1.913 0.205 0.872 1.000 0.714 CB 1.130 8 residues pruned to eliminate duplicates Z: 19 27.088 1.922 1.098 0.932 0.944 0.611 CB 1.171 19 residues pruned to eliminate duplicates Z: 12 14.965 1.735 0.895 0.870 0.909 0.727 CB 1.102 12 residues pruned to eliminate duplicates Z: 6 10.791 1.829 0.656 0.730 1.000 0.800 CB 1.295 Z: 6 2.377 1.758 0.324 0.535 0.600 0.600 CB 0.736 Z: 11 6.919 1.666 0.866 0.791 0.900 0.200 CB 0.606 11 residues pruned to eliminate duplicates Z: 11 10.301 1.618 0.607 0.857 0.900 0.700 CB 1.025 11 residues pruned to eliminate duplicates Z: 8 4.492 1.620 0.342 0.329 0.857 0.571 CA 1.099 8 residues pruned to eliminate duplicates Z: 7 3.196 1.435 0.641 0.393 0.667 0.500 CB 0.932 Z: 12 4.425 1.699 0.392 0.379 0.727 0.273 CB 0.883 8 residues pruned to eliminate duplicates 6 1.577 1.196 0.104 0.407 0.800 0.600 CB 0.736 ? Z: 16 14.427 1.884 0.813 0.811 0.933 0.733 CB 0.891 16 residues pruned to eliminate duplicates Z: 10 12.470 1.783 0.427 0.868 1.000 0.667 CB 1.193 10 residues pruned to eliminate duplicates Z: 7 3.727 1.466 -0.182 0.564 1.000 0.500 CB 1.193 Z: 10 20.673 1.962 0.681 0.877 1.000 0.556 CB 1.517 10 residues pruned to eliminate duplicates Z: 12 14.808 1.689 0.658 0.890 1.000 0.727 CB 1.147 14 residues pruned to eliminate duplicates Z: 18 11.479 1.821 0.546 0.394 0.824 0.588 CA 1.342 18 residues pruned to eliminate duplicates Z: 10 2.282 1.344 0.384 0.152 0.667 0.333 N 0.940 Z: 6 7.210 1.622 0.671 0.779 1.000 0.800 CB 0.930 Z: 7 3.202 1.424 0.563 0.201 0.833 0.500 CB 1.005 Z: 20 31.558 1.872 0.907 0.913 1.000 0.737 CA 1.435 20 residues pruned to eliminate duplicates Z: 9 5.633 1.596 0.185 0.445 0.875 0.750 CB 1.273 9 residues pruned to eliminate duplicates Z: 7 4.390 1.317 0.394 0.542 1.000 0.333 N 0.937 Z: 12 13.576 1.808 0.549 0.893 1.000 0.636 CB 1.050 12 residues pruned to eliminate duplicates Z: 10 10.046 1.660 0.628 0.901 1.000 0.556 CB 0.885 10 residues pruned to eliminate duplicates Z: 9 10.280 1.536 0.616 0.863 1.000 0.625 CA 1.074 9 residues pruned to eliminate duplicates Z: 16 14.455 1.773 0.605 0.476 1.000 0.667 CB 1.344 16 residues pruned to eliminate duplicates Z: 24 13.678 1.864 0.573 0.316 0.870 0.652 CB 1.371 24 residues pruned to eliminate duplicates Z: 23 17.818 1.990 0.496 0.669 0.864 0.591 CB 1.264 25 residues pruned to eliminate duplicates Z: 8 9.071 1.857 0.277 0.762 1.000 0.714 CA 1.146 8 residues pruned to eliminate duplicates 6 1.837 1.208 0.043 0.483 1.000 0.600 CB 0.664 ? 6 0.863 1.437 0.091 0.245 0.800 0.600 CB 0.413 ? Z: 6 2.780 1.226 0.243 0.585 1.000 0.600 CB 0.752 Z: 42 21.001 1.877 0.630 0.380 0.927 0.585 CB 1.314 42 residues pruned to eliminate duplicates Z: 18 23.928 1.992 0.474 0.937 1.000 0.941 CB 1.375 18 residues pruned to eliminate duplicates Z: 7 5.069 1.383 0.310 0.745 1.000 0.500 CB 0.918 Z: 8 5.130 1.387 0.606 0.379 0.857 0.571 CB 1.155 Z: 10 7.069 1.637 0.403 0.355 1.000 0.667 CA 1.200 7 residues pruned to eliminate duplicates Z: 22 12.854 1.795 0.443 0.505 0.905 0.714 CB 1.191 22 residues pruned to eliminate duplicates Z: 20 35.595 1.897 1.151 0.942 1.000 0.526 CB 1.388 20 residues pruned to eliminate duplicates Z: 11 2.826 1.540 0.411 0.266 0.700 0.500 CB 0.767 11 residues pruned to eliminate duplicates Z: 12 7.094 1.557 0.332 0.745 0.727 0.727 CA 1.139 11 residues pruned to eliminate duplicates Z: 8 2.816 1.391 0.277 0.208 0.714 0.714 CB 1.185 Z: 8 3.488 1.438 0.062 0.402 0.857 0.429 N 1.116 Z: 7 4.915 1.370 0.618 0.773 0.833 0.667 CB 0.854 Z: 20 22.494 1.884 1.123 0.916 0.947 0.737 CB 0.962 20 residues pruned to eliminate duplicates Z: 8 3.894 1.292 0.749 0.399 0.857 0.714 CB 0.845 Using tripeptides from previous cycle as seeds Z: 14 11.557 1.834 0.509 0.378 0.846 0.462 N 1.560 14 residues pruned to eliminate duplicates Z: 6 4.485 1.506 0.434 0.363 1.000 0.600 CB 1.077 Z: 6 3.650 1.554 0.394 0.327 0.800 0.600 CB 1.138 6 residues pruned to eliminate duplicates Z: 8 8.255 1.728 0.855 0.402 0.857 0.714 N 1.258 7 residues pruned to eliminate duplicates Z: 6 2.063 1.398 0.674 0.160 0.600 0.000 N 0.996 Z: 8 5.305 1.308 0.591 0.454 1.000 0.571 C 1.011 4 residues pruned to eliminate duplicates Z: 10 14.691 1.876 0.446 0.785 1.000 0.667 CB 1.405 10 residues pruned to eliminate duplicates Z: 11 8.507 1.638 0.575 0.604 0.800 0.400 CB 1.181 11 residues pruned to eliminate duplicates Z: 10 12.933 1.827 0.511 0.865 1.000 0.778 CB 1.144 10 residues pruned to eliminate duplicates Z: 8 8.403 1.951 0.233 0.767 0.857 0.571 CA 1.215 8 residues pruned to eliminate duplicates Z: 11 12.179 1.801 0.412 0.770 1.000 0.700 CA 1.193 11 residues pruned to eliminate duplicates Z: 10 9.865 1.909 0.100 0.702 1.000 0.556 CB 1.303 10 residues pruned to eliminate duplicates Z: 26 18.505 1.965 0.310 0.671 0.960 0.880 CB 1.279 26 residues pruned to eliminate duplicates Z: 9 12.105 1.935 0.340 0.881 1.000 1.000 CA 1.195 9 residues pruned to eliminate duplicates Z: 28 19.278 1.972 0.341 0.692 0.926 0.852 CA 1.272 28 residues pruned to eliminate duplicates Z: 35 18.383 1.899 0.409 0.580 0.912 0.647 CB 1.196 35 residues pruned to eliminate duplicates Z: 25 17.956 1.970 0.422 0.660 0.917 0.833 CA 1.230 25 residues pruned to eliminate duplicates Z: 6 5.408 1.345 1.236 0.379 1.000 0.600 C 0.915 6 residues pruned to eliminate duplicates Z: 26 13.445 1.870 0.407 0.511 0.840 0.560 CA 1.204 26 residues pruned to eliminate duplicates Z: 23 11.070 1.951 0.302 0.524 0.909 0.727 CA 0.998 23 residues pruned to eliminate duplicates Z: 35 22.184 1.899 0.514 0.623 0.912 0.706 CB 1.291 33 residues pruned to eliminate duplicates Z: 10 11.312 2.020 0.237 0.846 1.000 0.778 CB 1.120 10 residues pruned to eliminate duplicates Z: 20 17.800 1.990 0.692 0.650 0.842 0.684 CB 1.253 20 residues pruned to eliminate duplicates Z: 31 22.718 1.941 0.540 0.634 0.900 0.533 CB 1.360 28 residues pruned to eliminate duplicates Z: 12 16.942 1.959 0.708 0.830 0.818 0.455 CA 1.402 12 residues pruned to eliminate duplicates Z: 27 27.322 2.030 0.774 0.688 0.846 0.538 CB 1.480 27 residues pruned to eliminate duplicates Z: 30 23.993 1.998 0.553 0.653 0.931 0.724 CA 1.337 30 residues pruned to eliminate duplicates Z: 29 20.370 1.975 0.468 0.630 0.893 0.571 CB 1.316 29 residues pruned to eliminate duplicates Z: 31 21.031 1.912 0.529 0.585 0.900 0.567 CB 1.344 31 residues pruned to eliminate duplicates Z: 21 21.375 2.019 0.569 0.653 0.900 0.650 CB 1.453 21 residues pruned to eliminate duplicates Z: 30 23.502 1.992 0.448 0.629 0.966 0.621 CA 1.389 30 residues pruned to eliminate duplicates Z: 31 19.526 1.848 0.488 0.622 0.867 0.467 CB 1.333 31 residues pruned to eliminate duplicates Z: 14 7.237 1.563 0.489 0.477 0.846 0.615 CB 1.043 12 residues pruned to eliminate duplicates Z: 9 10.157 1.788 0.357 0.881 1.000 0.875 CB 1.072 11 residues pruned to eliminate duplicates Z: 10 8.628 1.751 0.484 0.807 0.889 0.778 CB 0.953 10 residues pruned to eliminate duplicates Z: 10 10.349 1.791 0.365 0.891 1.000 0.889 CB 1.014 10 residues pruned to eliminate duplicates Z: 12 10.071 1.666 0.387 0.725 1.000 0.727 CB 1.073 13 residues pruned to eliminate duplicates Z: 11 10.272 1.748 0.488 0.871 1.000 0.900 CB 0.911 10 residues pruned to eliminate duplicates Z: 13 11.620 1.606 0.483 0.829 1.000 0.667 CB 1.060 12 residues pruned to eliminate duplicates Z: 10 9.679 1.792 0.435 0.884 1.000 0.889 CB 0.907 10 residues pruned to eliminate duplicates Z: 13 10.511 1.703 0.437 0.733 1.000 0.667 CB 1.006 13 residues pruned to eliminate duplicates Z: 13 11.493 1.757 0.521 0.713 0.917 0.583 CB 1.116 12 residues pruned to eliminate duplicates Z: 6 4.994 1.739 0.310 0.431 0.800 0.800 CA 1.315 Z: 7 5.698 1.689 0.709 0.343 0.833 0.667 CA 1.147 13 residues pruned to eliminate duplicates Z: 14 10.940 1.988 0.445 0.320 0.846 0.538 CA 1.522 14 residues pruned to eliminate duplicates Z: 13 8.023 1.932 0.215 0.307 0.833 0.500 N 1.467 13 residues pruned to eliminate duplicates Z: 10 9.039 2.023 0.235 0.385 0.889 0.444 CB 1.534 10 residues pruned to eliminate duplicates Z: 16 9.452 1.708 0.427 0.302 0.933 0.400 CB 1.338 16 residues pruned to eliminate duplicates Z: 18 9.247 1.860 0.386 0.307 0.824 0.529 CB 1.309 18 residues pruned to eliminate duplicates Z: 11 11.057 2.057 0.386 0.368 0.900 0.600 N 1.570 11 residues pruned to eliminate duplicates Z: 25 15.016 1.948 0.449 0.435 0.833 0.583 CB 1.394 26 residues pruned to eliminate duplicates Z: 14 13.819 1.817 0.519 0.663 0.846 0.769 N 1.411 14 residues pruned to eliminate duplicates Z: 22 17.393 1.989 0.463 0.471 0.952 0.619 CB 1.410 22 residues pruned to eliminate duplicates Z: 16 19.201 1.763 0.597 0.832 1.000 0.667 CA 1.322 16 residues pruned to eliminate duplicates Z: 21 12.455 1.963 0.311 0.405 0.900 0.550 CB 1.329 21 residues pruned to eliminate duplicates Z: 35 28.959 1.939 0.617 0.631 0.971 0.794 CB 1.443 34 residues pruned to eliminate duplicates Z: 21 28.638 1.864 0.809 0.903 0.950 0.850 CA 1.426 21 residues pruned to eliminate duplicates Z: 30 27.685 1.918 0.843 0.591 0.897 0.586 CB 1.486 30 residues pruned to eliminate duplicates Z: 15 29.862 2.020 1.013 0.869 0.929 0.357 CA 1.543 15 residues pruned to eliminate duplicates Z: 35 32.034 1.955 0.789 0.641 0.941 0.559 CB 1.462 35 residues pruned to eliminate duplicates Z: 31 22.779 1.917 0.780 0.528 0.867 0.433 CB 1.368 31 residues pruned to eliminate duplicates Z: 35 29.425 1.936 0.693 0.661 0.912 0.824 CB 1.455 36 residues pruned to eliminate duplicates Z: 18 31.674 1.771 1.231 0.890 1.000 0.529 CB 1.399 18 residues pruned to eliminate duplicates Z: 31 29.015 1.977 0.639 0.633 0.933 0.400 CB 1.546 31 residues pruned to eliminate duplicates Z: 31 16.388 1.912 0.594 0.435 0.833 0.400 CB 1.260 31 residues pruned to eliminate duplicates Z: 34 33.961 1.967 0.844 0.665 0.939 0.606 CB 1.489 34 residues pruned to eliminate duplicates Z: 35 33.614 1.944 0.850 0.652 0.941 0.529 CB 1.478 35 residues pruned to eliminate duplicates Z: 11 7.410 1.478 0.612 0.644 0.700 0.400 CA 1.228 11 residues pruned to eliminate duplicates Z: 32 18.002 1.875 0.462 0.543 0.839 0.484 CB 1.349 32 residues pruned to eliminate duplicates Z: 10 13.721 1.809 0.611 0.774 0.889 0.778 CB 1.386 10 residues pruned to eliminate duplicates Z: 8 10.314 1.720 0.479 0.872 1.000 0.714 CB 1.117 8 residues pruned to eliminate duplicates Z: 9 13.179 1.672 0.711 0.893 1.000 0.875 CB 1.169 9 residues pruned to eliminate duplicates Z: 9 11.685 1.684 0.630 0.895 1.000 1.000 CB 1.079 9 residues pruned to eliminate duplicates Z: 10 9.047 1.597 0.625 0.786 0.889 0.667 CB 1.017 10 residues pruned to eliminate duplicates Z: 9 5.025 1.604 0.071 0.716 0.875 0.875 CB 0.971 9 residues pruned to eliminate duplicates Z: 8 9.116 1.680 0.518 0.845 1.000 0.714 CB 1.005 8 residues pruned to eliminate duplicates Z: 10 8.048 1.565 0.360 0.817 0.889 0.667 CB 1.077 10 residues pruned to eliminate duplicates Z: 9 13.509 1.654 0.986 0.887 1.000 0.875 CB 1.048 9 residues pruned to eliminate duplicates Z: 6 2.882 1.705 0.254 0.283 0.800 0.600 CA 0.963 6 residues pruned to eliminate duplicates Z: 8 7.701 1.872 0.479 0.449 1.000 0.857 CA 1.108 8 residues pruned to eliminate duplicates Z: 10 4.364 1.519 0.445 0.429 0.889 0.444 CB 0.803 10 residues pruned to eliminate duplicates Z: 49 18.597 1.858 0.519 0.366 0.917 0.646 CB 1.198 49 residues pruned to eliminate duplicates Z: 36 13.024 1.784 0.566 0.289 0.857 0.571 CB 1.165 36 residues pruned to eliminate duplicates Z: 24 13.545 1.842 0.635 0.375 0.870 0.652 CB 1.233 24 residues pruned to eliminate duplicates Z: 31 11.227 1.822 0.403 0.356 0.867 0.633 CB 1.081 31 residues pruned to eliminate duplicates Z: 26 11.544 1.820 0.452 0.315 0.920 0.640 CB 1.165 26 residues pruned to eliminate duplicates Z: 23 11.005 1.855 0.414 0.277 0.909 0.636 CB 1.266 23 residues pruned to eliminate duplicates Z: 39 17.991 1.899 0.565 0.353 0.921 0.553 CB 1.250 39 residues pruned to eliminate duplicates Z: 22 12.820 1.850 0.553 0.322 0.905 0.714 CB 1.309 22 residues pruned to eliminate duplicates Z: 7 4.707 1.734 0.218 0.256 0.833 0.500 CB 1.444 7 residues pruned to eliminate duplicates Z: 50 18.895 1.837 0.561 0.375 0.939 0.592 CB 1.147 50 residues pruned to eliminate duplicates Z: 37 17.486 1.904 0.561 0.357 0.889 0.611 CB 1.287 37 residues pruned to eliminate duplicates Z: 36 16.838 1.916 0.469 0.334 0.886 0.543 CB 1.370 36 residues pruned to eliminate duplicates Z: 27 13.337 1.839 0.541 0.333 0.923 0.462 CB 1.200 27 residues pruned to eliminate duplicates Z: 38 16.256 1.901 0.506 0.319 0.892 0.595 CB 1.279 38 residues pruned to eliminate duplicates Z: 48 20.513 1.877 0.615 0.375 0.894 0.638 CB 1.263 48 residues pruned to eliminate duplicates Z: 6 3.932 1.522 0.942 0.400 0.800 0.600 N 0.827 Z: 6 3.328 1.542 0.290 0.360 0.800 0.400 CA 1.087 Z: 7 7.088 1.804 0.557 0.366 1.000 0.833 CA 1.190 13 residues pruned to eliminate duplicates Z: 39 18.567 1.878 0.545 0.373 0.947 0.579 CB 1.255 39 residues pruned to eliminate duplicates Z: 18 11.859 1.803 0.528 0.411 0.824 0.647 CB 1.391 18 residues pruned to eliminate duplicates Z: 37 18.434 1.930 0.506 0.391 0.944 0.611 CB 1.256 37 residues pruned to eliminate duplicates Z: 47 15.938 1.815 0.617 0.297 0.870 0.500 CB 1.155 47 residues pruned to eliminate duplicates Z: 13 10.194 2.000 0.572 0.328 0.833 0.333 CB 1.356 13 residues pruned to eliminate duplicates Z: 31 16.920 1.924 0.466 0.353 0.967 0.533 CB 1.328 31 residues pruned to eliminate duplicates Z: 15 10.328 1.920 0.655 0.337 0.714 0.571 CB 1.453 15 residues pruned to eliminate duplicates Z: 50 18.355 1.877 0.571 0.333 0.878 0.571 CB 1.216 50 residues pruned to eliminate duplicates Z: 50 21.519 1.889 0.646 0.378 0.918 0.612 CB 1.226 50 residues pruned to eliminate duplicates Z: 48 20.783 1.906 0.663 0.361 0.894 0.617 CB 1.243 48 residues pruned to eliminate duplicates Z: 42 17.772 1.886 0.576 0.330 0.854 0.537 CB 1.318 42 residues pruned to eliminate duplicates Z: 53 23.732 1.939 0.512 0.398 0.904 0.654 CB 1.383 53 residues pruned to eliminate duplicates Z: 52 20.073 1.873 0.503 0.335 0.902 0.667 CB 1.325 52 residues pruned to eliminate duplicates Z: 29 17.717 1.955 0.658 0.456 0.857 0.643 CB 1.261 29 residues pruned to eliminate duplicates Z: 38 21.314 1.895 0.718 0.435 0.892 0.649 CB 1.290 38 residues pruned to eliminate duplicates Z: 35 21.109 1.921 0.901 0.439 0.794 0.588 CB 1.329 35 residues pruned to eliminate duplicates Z: 11 20.243 2.094 0.798 0.822 0.900 0.700 CB 1.430 11 residues pruned to eliminate duplicates Z: 15 25.731 2.074 1.171 0.763 0.929 0.643 CB 1.303 15 residues pruned to eliminate duplicates Z: 31 17.941 1.942 0.753 0.439 0.833 0.467 CB 1.231 31 residues pruned to eliminate duplicates Z: 11 16.897 2.066 0.840 0.709 0.900 0.400 CB 1.291 11 residues pruned to eliminate duplicates Z: 22 11.962 1.777 0.731 0.404 0.810 0.476 CB 1.159 22 residues pruned to eliminate duplicates Z: 18 31.232 1.973 1.018 0.874 0.941 0.765 CB 1.472 18 residues pruned to eliminate duplicates Z: 16 24.596 1.987 1.162 0.728 0.933 0.600 CB 1.290 16 residues pruned to eliminate duplicates Z: 16 26.756 1.930 1.320 0.710 0.933 0.400 CA 1.366 16 residues pruned to eliminate duplicates Z: 34 25.658 1.951 0.936 0.477 0.909 0.515 CB 1.331 34 residues pruned to eliminate duplicates Z: 31 23.601 1.954 0.785 0.542 0.900 0.633 CB 1.317 31 residues pruned to eliminate duplicates Z: 58 26.057 1.896 0.672 0.457 0.912 0.579 CB 1.246 58 residues pruned to eliminate duplicates Z: 78 26.988 1.877 0.615 0.414 0.883 0.662 CB 1.256 78 residues pruned to eliminate duplicates Z: 51 20.035 1.793 0.539 0.460 0.820 0.560 CB 1.304 59 residues pruned to eliminate duplicates Z: 7 5.039 1.402 0.835 0.469 1.000 0.667 CA 0.825 7 residues pruned to eliminate duplicates Z: 31 24.375 1.896 0.832 0.607 0.867 0.633 CB 1.335 31 residues pruned to eliminate duplicates Z: 35 14.426 1.842 0.414 0.465 0.794 0.471 CB 1.240 35 residues pruned to eliminate duplicates Z: 27 11.716 1.815 0.523 0.395 0.808 0.423 CB 1.149 27 residues pruned to eliminate duplicates Z: 15 21.072 1.997 0.901 0.668 0.857 0.786 CB 1.482 15 residues pruned to eliminate duplicates Z: 15 11.545 1.710 0.555 0.575 0.857 0.500 CB 1.258 15 residues pruned to eliminate duplicates Z: 28 21.944 1.867 0.708 0.668 0.889 0.667 CB 1.276 28 residues pruned to eliminate duplicates Z: 18 17.971 1.854 0.860 0.658 0.882 0.529 CB 1.238 18 residues pruned to eliminate duplicates Z: 17 14.827 1.982 0.537 0.681 0.812 0.750 CB 1.267 17 residues pruned to eliminate duplicates Z: 10 15.946 1.932 1.075 0.713 0.778 0.444 CB 1.405 10 residues pruned to eliminate duplicates Z: 18 22.330 1.880 0.875 0.696 0.941 0.765 CB 1.366 18 residues pruned to eliminate duplicates Z: 21 17.254 1.854 0.699 0.597 0.900 0.650 CB 1.240 21 residues pruned to eliminate duplicates Z: 17 22.353 2.008 1.013 0.743 0.875 0.562 CB 1.271 17 residues pruned to eliminate duplicates Z: 11 16.759 1.748 0.693 0.889 1.000 0.700 CB 1.290 10 residues pruned to eliminate duplicates Z: 10 13.133 1.802 0.370 0.902 1.000 0.667 CB 1.265 10 residues pruned to eliminate duplicates Z: 9 14.058 1.952 0.417 0.869 1.000 0.625 CB 1.313 9 residues pruned to eliminate duplicates Z: 12 10.700 1.693 0.549 0.680 0.909 0.545 CB 1.147 12 residues pruned to eliminate duplicates Z: 10 15.664 1.834 0.696 0.899 1.000 0.667 CB 1.200 10 residues pruned to eliminate duplicates Z: 12 10.544 1.577 0.666 0.811 0.909 0.545 CB 1.016 12 residues pruned to eliminate duplicates Z: 8 8.806 1.846 0.842 0.762 0.714 0.286 CB 1.086 8 residues pruned to eliminate duplicates Z: 20 12.845 1.864 0.401 0.570 0.947 0.579 CB 1.113 18 residues pruned to eliminate duplicates Z: 11 11.930 1.740 0.555 0.738 1.000 0.700 CB 1.126 11 residues pruned to eliminate duplicates Z: 18 7.205 1.676 0.413 0.301 0.882 0.353 CB 1.044 18 residues pruned to eliminate duplicates Z: 20 13.917 1.786 0.351 0.649 0.947 0.526 CB 1.216 24 residues pruned to eliminate duplicates Z: 6 4.173 1.406 0.482 0.342 1.000 0.400 N 1.064 4 residues pruned to eliminate duplicates Z: 9 11.629 1.906 0.784 0.818 1.000 0.750 CB 0.917 8 residues pruned to eliminate duplicates Z: 8 13.145 1.945 0.705 0.857 1.000 0.857 CB 1.105 8 residues pruned to eliminate duplicates Z: 13 11.618 1.783 0.689 0.680 0.917 0.750 CB 1.030 12 residues pruned to eliminate duplicates Z: 10 12.156 1.775 0.649 0.876 1.000 0.889 CB 1.006 10 residues pruned to eliminate duplicates Z: 12 10.275 1.796 0.720 0.729 0.909 0.818 CB 0.898 12 residues pruned to eliminate duplicates Z: 10 15.175 1.901 0.808 0.901 1.000 0.556 CB 1.051 11 residues pruned to eliminate duplicates Z: 9 11.967 1.866 0.804 0.847 1.000 0.625 CB 0.934 9 residues pruned to eliminate duplicates Z: 12 12.168 1.844 0.778 0.715 0.909 0.636 CB 1.014 12 residues pruned to eliminate duplicates Z: 6 2.956 1.239 0.717 0.274 0.800 0.400 CA 1.004 6 residues pruned to eliminate duplicates Z: 11 4.142 1.599 0.291 0.415 1.000 0.400 CB 0.694 11 residues pruned to eliminate duplicates Z: 17 5.795 1.657 0.294 0.470 0.875 0.562 CB 0.796 13 residues pruned to eliminate duplicates Z: 7 3.609 1.187 0.645 0.445 1.000 0.667 CB 0.798 8 residues pruned to eliminate duplicates Z: 6 3.122 1.191 0.359 0.570 1.000 0.600 CB 0.806 6 residues pruned to eliminate duplicates Z: 10 5.738 1.598 0.464 0.430 0.889 0.556 CB 0.989 10 residues pruned to eliminate duplicates Z: 12 13.181 1.799 0.454 0.744 1.000 0.364 CB 1.222 12 residues pruned to eliminate duplicates Z: 17 13.447 1.771 0.530 0.552 0.938 0.375 CB 1.258 17 residues pruned to eliminate duplicates Z: 11 6.945 1.721 0.597 0.698 0.900 0.500 CB 0.742 11 residues pruned to eliminate duplicates Z: 10 11.078 1.774 0.835 0.785 1.000 0.556 CB 0.883 10 residues pruned to eliminate duplicates Z: 11 12.601 1.786 0.643 0.781 1.000 0.600 CB 1.060 11 residues pruned to eliminate duplicates Z: 11 9.909 1.794 0.581 0.790 0.900 0.500 CB 0.952 11 residues pruned to eliminate duplicates Z: 9 12.121 1.882 0.521 0.862 1.000 0.625 CB 1.100 9 residues pruned to eliminate duplicates Z: 31 19.233 1.821 0.449 0.691 0.933 0.567 CB 1.197 29 residues pruned to eliminate duplicates Z: 10 11.904 1.783 0.501 0.850 1.000 0.556 CB 1.098 10 residues pruned to eliminate duplicates Z: 22 17.841 1.885 0.494 0.627 0.952 0.667 CB 1.288 22 residues pruned to eliminate duplicates Z: 22 15.729 1.756 0.722 0.564 0.905 0.524 CB 1.179 22 residues pruned to eliminate duplicates Z: 21 17.667 1.841 0.586 0.634 0.950 0.700 CB 1.256 21 residues pruned to eliminate duplicates Z: 25 17.088 1.825 0.532 0.617 0.875 0.625 CB 1.276 25 residues pruned to eliminate duplicates Z: 30 18.461 1.842 0.642 0.661 0.862 0.552 CB 1.132 30 residues pruned to eliminate duplicates Z: 7 7.114 1.472 1.354 0.350 0.833 0.333 CA 1.183 7 residues pruned to eliminate duplicates Z: 13 12.504 1.940 0.362 0.616 0.833 0.750 CB 1.469 13 residues pruned to eliminate duplicates Z: 25 12.489 1.847 0.370 0.613 0.833 0.542 CB 1.086 25 residues pruned to eliminate duplicates Z: 26 14.520 1.782 0.399 0.643 0.840 0.640 CB 1.213 26 residues pruned to eliminate duplicates Z: 18 13.486 1.824 0.608 0.473 0.882 0.706 CB 1.299 18 residues pruned to eliminate duplicates Z: 32 21.014 1.815 0.472 0.678 0.935 0.774 CB 1.282 31 residues pruned to eliminate duplicates Z: 11 12.139 1.825 0.417 0.854 1.000 0.800 CB 1.096 11 residues pruned to eliminate duplicates Z: 29 17.635 1.835 0.486 0.641 0.893 0.750 CB 1.200 29 residues pruned to eliminate duplicates Z: 19 11.089 1.863 0.360 0.594 0.722 0.722 CB 1.306 19 residues pruned to eliminate duplicates Z: 32 17.984 1.814 0.433 0.636 0.903 0.645 CB 1.210 32 residues pruned to eliminate duplicates Z: 32 14.541 1.768 0.377 0.619 0.871 0.645 CB 1.101 32 residues pruned to eliminate duplicates Z: 12 13.162 1.817 0.359 0.914 1.000 0.818 CB 1.136 14 residues pruned to eliminate duplicates Z: 12 13.917 1.695 0.655 0.904 1.000 0.818 CB 1.065 11 residues pruned to eliminate duplicates Z: 13 12.319 1.763 0.427 0.885 1.000 0.833 CB 1.021 13 residues pruned to eliminate duplicates Z: 26 14.812 1.769 0.431 0.581 0.920 0.600 CB 1.176 18 residues pruned to eliminate duplicates Z: 7 4.786 1.527 0.704 0.355 0.833 0.500 CB 1.054 7 residues pruned to eliminate duplicates Z: 13 13.395 1.969 0.561 0.364 0.917 0.583 CB 1.588 13 residues pruned to eliminate duplicates Z: 14 14.366 1.910 0.728 0.381 1.000 0.538 CA 1.369 13 residues pruned to eliminate duplicates Z: 8 8.063 1.722 0.896 0.512 1.000 0.571 CA 0.922 8 residues pruned to eliminate duplicates Z: 15 15.000 1.910 0.730 0.372 0.929 0.714 CA 1.497 15 residues pruned to eliminate duplicates Z: 6 2.964 1.740 0.447 0.369 0.800 0.400 CB 0.757 6 residues pruned to eliminate duplicates Z: 27 17.769 1.967 0.356 0.526 1.000 0.808 CB 1.274 25 residues pruned to eliminate duplicates Z: 14 10.727 1.778 0.571 0.612 0.923 0.615 CB 1.038 14 residues pruned to eliminate duplicates Z: 29 17.084 1.916 0.443 0.472 1.000 0.750 CB 1.201 29 residues pruned to eliminate duplicates Z: 25 14.486 1.873 0.525 0.405 0.917 0.625 CB 1.248 26 residues pruned to eliminate duplicates Z: 19 12.976 1.791 0.292 0.925 1.000 0.944 CB 0.928 19 residues pruned to eliminate duplicates Z: 13 7.961 1.770 0.277 0.609 0.917 0.583 CB 1.001 13 residues pruned to eliminate duplicates Z: 32 21.976 1.961 0.625 0.674 0.935 0.871 CB 1.128 32 residues pruned to eliminate duplicates Z: 8 11.261 1.982 0.351 0.876 1.000 0.857 CA 1.155 8 residues pruned to eliminate duplicates Z: 19 21.676 1.932 0.734 0.891 1.000 0.778 CB 1.097 19 residues pruned to eliminate duplicates Z: 16 25.504 1.951 0.923 0.862 1.000 0.600 CA 1.289 16 residues pruned to eliminate duplicates Z: 34 23.372 1.917 0.758 0.580 0.939 0.515 CB 1.190 34 residues pruned to eliminate duplicates Z: 15 15.080 1.935 1.146 0.832 0.929 0.500 CB 0.785 15 residues pruned to eliminate duplicates Z: 20 20.358 1.888 0.867 0.895 1.000 0.684 CB 0.950 20 residues pruned to eliminate duplicates Z: 20 22.897 1.874 1.002 0.882 0.947 0.632 CB 1.070 20 residues pruned to eliminate duplicates Z: 17 23.303 1.945 1.167 0.863 0.938 0.625 CB 1.082 17 residues pruned to eliminate duplicates Z: 19 25.746 1.881 1.059 0.887 1.000 0.556 CB 1.130 19 residues pruned to eliminate duplicates Z: 20 20.630 1.867 1.090 0.913 0.947 0.737 CB 0.906 20 residues pruned to eliminate duplicates Z: 20 19.697 1.808 1.156 0.863 1.000 0.737 CB 0.851 20 residues pruned to eliminate duplicates Z: 20 21.672 1.887 1.055 0.910 1.000 0.737 CB 0.909 20 residues pruned to eliminate duplicates Z: 9 12.487 1.849 0.494 0.851 1.000 0.375 CB 1.183 9 residues pruned to eliminate duplicates Z: 9 12.345 1.859 0.361 0.823 1.000 0.125 CB 1.304 9 residues pruned to eliminate duplicates Z: 9 11.291 1.857 0.376 0.812 1.000 0.625 CB 1.191 9 residues pruned to eliminate duplicates Z: 22 16.858 1.829 0.644 0.581 1.000 0.714 CB 1.132 22 residues pruned to eliminate duplicates Z: 9 14.472 1.866 0.761 0.820 1.000 0.750 CB 1.180 9 residues pruned to eliminate duplicates Z: 26 23.643 1.908 0.682 0.680 0.960 0.760 CB 1.301 26 residues pruned to eliminate duplicates Z: 19 13.526 2.004 0.301 0.584 0.889 0.778 CB 1.269 12 residues pruned to eliminate duplicates Z: 11 14.647 1.981 0.151 0.893 1.000 0.800 CB 1.459 11 residues pruned to eliminate duplicates Z: 20 8.014 1.808 0.225 0.408 0.737 0.474 CB 1.241 20 residues pruned to eliminate duplicates Z: 12 15.997 1.916 0.504 0.834 1.000 0.818 CB 1.254 13 residues pruned to eliminate duplicates Z: 11 13.908 1.953 0.229 0.878 1.000 0.900 CB 1.329 11 residues pruned to eliminate duplicates Z: 20 12.234 1.888 0.224 0.551 0.895 0.474 CB 1.291 20 residues pruned to eliminate duplicates Z: 10 16.199 2.140 0.383 0.762 0.889 0.556 CA 1.627 10 residues pruned to eliminate duplicates Z: 18 13.901 2.014 0.259 0.547 0.941 0.765 CB 1.350 18 residues pruned to eliminate duplicates Z: 18 13.957 2.022 0.280 0.505 0.941 0.647 CB 1.382 18 residues pruned to eliminate duplicates Z: 19 12.740 1.962 0.462 0.481 0.889 0.611 CB 1.200 18 residues pruned to eliminate duplicates Z: 6 2.559 1.450 0.374 0.394 0.600 0.600 CB 1.071 6 residues pruned to eliminate duplicates Z: 8 6.587 1.790 0.300 0.572 0.857 0.857 CB 1.164 8 residues pruned to eliminate duplicates Z: 30 12.601 1.638 0.721 0.457 0.793 0.586 CB 1.094 30 residues pruned to eliminate duplicates Z: 8 6.174 1.386 0.603 0.461 1.000 0.714 CA 1.092 8 residues pruned to eliminate duplicates Z: 7 7.170 1.706 0.604 0.341 1.000 0.667 N 1.273 7 residues pruned to eliminate duplicates Z: 30 16.933 1.921 0.459 0.342 1.000 0.517 CB 1.333 32 residues pruned to eliminate duplicates Z: 6 4.102 1.453 0.512 0.622 0.800 0.400 CA 0.930 6 residues pruned to eliminate duplicates Z: 10 8.564 2.050 0.673 0.343 0.667 0.556 CB 1.482 10 residues pruned to eliminate duplicates Z: 13 12.559 1.836 0.470 0.445 0.917 0.417 CB 1.551 13 residues pruned to eliminate duplicates Z: 31 15.403 1.854 0.525 0.319 0.900 0.400 CB 1.349 31 residues pruned to eliminate duplicates Z: 9 11.101 2.076 0.349 0.440 0.875 0.375 CB 1.705 9 residues pruned to eliminate duplicates Z: 26 13.891 1.946 0.426 0.300 0.960 0.360 CB 1.304 26 residues pruned to eliminate duplicates Z: 19 10.676 1.815 0.331 0.276 0.944 0.500 CB 1.422 12 residues pruned to eliminate duplicates Z: 7 2.180 1.184 0.772 0.446 0.667 0.167 O 0.673 7 residues pruned to eliminate duplicates Z: 27 23.381 1.862 0.598 0.708 0.885 0.692 CA 1.442 34 residues pruned to eliminate duplicates Z: 22 24.872 1.811 0.706 0.872 1.000 0.762 CA 1.280 22 residues pruned to eliminate duplicates Z: 23 18.072 1.780 0.502 0.832 0.909 0.773 CA 1.190 23 residues pruned to eliminate duplicates Z: 21 19.855 1.905 0.380 0.843 0.950 0.600 CA 1.324 21 residues pruned to eliminate duplicates Z: 25 18.555 1.707 0.548 0.736 0.958 0.625 CA 1.210 25 residues pruned to eliminate duplicates Z: 21 20.214 1.817 0.648 0.873 0.950 0.800 CA 1.157 21 residues pruned to eliminate duplicates Z: 20 18.619 1.858 0.486 0.879 0.947 0.842 CA 1.184 20 residues pruned to eliminate duplicates Z: 19 19.370 1.936 0.804 0.606 0.833 0.611 CB 1.419 19 residues pruned to eliminate duplicates Z: 50 24.708 1.850 0.657 0.485 0.878 0.408 CB 1.332 50 residues pruned to eliminate duplicates Z: 51 25.852 1.853 0.584 0.524 0.940 0.620 CB 1.294 51 residues pruned to eliminate duplicates Z: 20 24.706 1.823 0.916 0.912 1.000 0.526 CB 1.149 20 residues pruned to eliminate duplicates Z: 19 24.796 1.911 0.754 0.869 1.000 0.500 CB 1.274 19 residues pruned to eliminate duplicates Z: 20 23.785 1.858 0.953 0.870 0.895 0.474 CB 1.227 20 residues pruned to eliminate duplicates Z: 51 25.735 1.864 0.580 0.521 0.900 0.580 CB 1.345 51 residues pruned to eliminate duplicates Z: 20 25.017 1.895 0.795 0.897 0.947 0.789 CA 1.275 20 residues pruned to eliminate duplicates Z: 18 16.848 1.832 0.937 0.728 0.824 0.588 CB 1.139 18 residues pruned to eliminate duplicates Z: 21 29.236 1.866 0.950 0.898 1.000 0.750 CA 1.284 21 residues pruned to eliminate duplicates Z: 18 27.573 1.718 1.080 0.875 1.000 0.588 CB 1.361 18 residues pruned to eliminate duplicates Z: 23 27.015 1.782 0.927 0.906 0.955 0.591 CA 1.249 21 residues pruned to eliminate duplicates Z: 23 26.348 1.766 0.867 0.865 1.000 0.273 CA 1.248 23 residues pruned to eliminate duplicates Z: 10 8.818 1.570 0.499 0.723 1.000 0.667 CB 1.020 10 residues pruned to eliminate duplicates Z: 21 28.294 1.854 0.897 0.921 1.000 0.700 CA 1.266 21 residues pruned to eliminate duplicates Z: 19 13.787 1.895 0.428 0.537 0.778 0.667 CB 1.490 19 residues pruned to eliminate duplicates Z: 13 9.415 1.778 0.574 0.421 0.750 0.750 CA 1.407 13 residues pruned to eliminate duplicates Z: 13 13.734 1.917 0.504 0.708 0.833 0.500 CA 1.366 13 residues pruned to eliminate duplicates Z: 16 14.266 1.995 0.349 0.637 0.800 0.667 CA 1.504 16 residues pruned to eliminate duplicates Z: 11 9.859 2.033 0.382 0.527 0.800 0.700 CA 1.350 11 residues pruned to eliminate duplicates Z: 17 14.180 1.902 0.551 0.605 0.812 0.625 CB 1.338 17 residues pruned to eliminate duplicates Z: 19 16.085 1.913 0.684 0.493 0.778 0.556 CA 1.525 19 residues pruned to eliminate duplicates Z: 16 18.864 1.966 0.785 0.632 0.867 0.533 CB 1.415 16 residues pruned to eliminate duplicates Z: 11 22.614 1.991 0.970 0.796 1.000 0.600 CA 1.407 11 residues pruned to eliminate duplicates Z: 13 16.419 1.916 0.995 0.645 0.833 0.500 CB 1.300 13 residues pruned to eliminate duplicates Z: 22 14.102 1.831 0.598 0.439 0.810 0.476 CB 1.384 22 residues pruned to eliminate duplicates Z: 16 16.836 1.942 0.929 0.609 0.733 0.467 CB 1.427 16 residues pruned to eliminate duplicates Z: 13 16.577 1.945 0.767 0.720 0.917 0.667 CA 1.245 13 residues pruned to eliminate duplicates Z: 13 8.781 1.547 0.630 0.425 1.000 0.750 CB 1.087 13 residues pruned to eliminate duplicates Z: 14 8.587 1.546 0.694 0.436 0.923 0.692 CB 1.052 14 residues pruned to eliminate duplicates Z: 11 9.558 1.627 0.817 0.524 0.900 0.600 CB 1.109 25 residues pruned to eliminate duplicates Z: 6 4.617 1.582 0.186 0.457 1.000 0.800 CB 1.150 6 residues pruned to eliminate duplicates Z: 11 8.315 1.615 0.575 0.404 1.000 0.700 CB 1.144 11 residues pruned to eliminate duplicates Z: 29 13.068 1.709 0.514 0.364 0.893 0.571 CB 1.237 29 residues pruned to eliminate duplicates Z: 7 8.070 1.759 0.638 0.538 0.833 0.833 CB 1.321 7 residues pruned to eliminate duplicates Z: 22 13.528 1.826 0.518 0.378 0.905 0.524 CA 1.341 22 residues pruned to eliminate duplicates Z: 32 14.476 1.777 0.340 0.349 0.903 0.613 CB 1.424 32 residues pruned to eliminate duplicates Z: 20 12.789 1.852 0.526 0.412 0.842 0.632 CA 1.352 20 residues pruned to eliminate duplicates Z: 38 15.422 1.717 0.431 0.347 0.919 0.649 CB 1.326 38 residues pruned to eliminate duplicates 6 1.933 1.526 0.201 0.234 1.000 0.600 CA 0.643 ? Z: 6 3.673 1.656 0.157 0.369 1.000 0.600 CB 0.987 465 residues left after pruning, divided into chains as follows: A: 10 B: 8 C: 8 D: 10 E: 6 F: 8 G: 33 H: 9 I: 83 J: 22 K: 10 L: 16 M: 39 N: 36 O: 53 P: 51 Q: 17 R: 33 S: 13 CC for partial structure against native data = 35.15 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.383, Connect. = 0.664 for dens.mod. cycle 1 = 0.303, Contrast = 0.443, Connect. = 0.693 for dens.mod. cycle 2 = 0.305, Contrast = 0.524, Connect. = 0.727 for dens.mod. cycle 3 = 0.304, Contrast = 0.526, Connect. = 0.729 for dens.mod. cycle 4 = 0.304, Contrast = 0.534, Connect. = 0.733 for dens.mod. cycle 5 = 0.304, Contrast = 0.535, Connect. = 0.734 for dens.mod. cycle 6 = 0.304, Contrast = 0.539, Connect. = 0.736 for dens.mod. cycle 7 = 0.304, Contrast = 0.540, Connect. = 0.738 for dens.mod. cycle 8 TimeTaking 97.28