null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:44:56 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: ./2gb5-2.3-parrot-noncs/2gb5-2.3-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2gb5-2.3-parrot-noncs/2gb5-2.3-parrot-noncs.ins Phases from ./2gb5-2.3-parrot-noncs/2gb5-2.3-parrot-noncs.phi Native data from ./2gb5-2.3-parrot-noncs/2gb5-2.3-parrot-noncs.hkl Listing output to ./2gb5-2.3-parrot-noncs/2gb5-2.3-parrot-noncs.lst Phases output to ./2gb5-2.3-parrot-noncs/2gb5-2.3-parrot-noncs.phs Poly-Ala trace output to ./2gb5-2.3-parrot-noncs/2gb5-2.3-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 2 Allowed origin shift code: 4 26716 Reflections read from file ./2gb5-2.3-parrot-noncs/2gb5-2.3-parrot-noncs.phi 26716 Reflections read from file ./2gb5-2.3-parrot-noncs/2gb5-2.3-parrot-noncs.hkl 26716 Unique data, highest resolution = 2.300 Angstroms Anisotropic scaling: intensities multiplied by -0.000636h^2 +0.000724k^2 +0.000632l^2 +0.000000kl +0.000000hl +0.000000hk 43 Reflections with d > 2.500 and 0 in range 2.500 > d > 2.300 added Density sharpening factor set to 0.30 Fourier grid = 256 x 256 x 37 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|> = 0.705 = 0.264, Contrast = 0.054, Connect. = 0.585 for dens.mod. cycle 1 = 0.271, Contrast = 0.180, Connect. = 0.632 for dens.mod. cycle 2 = 0.281, Contrast = 0.326, Connect. = 0.710 for dens.mod. cycle 3 = 0.293, Contrast = 0.412, Connect. = 0.741 for dens.mod. cycle 4 = 0.300, Contrast = 0.461, Connect. = 0.754 for dens.mod. cycle 5 = 0.300, Contrast = 0.491, Connect. = 0.762 for dens.mod. cycle 6 = 0.300, Contrast = 0.518, Connect. = 0.769 for dens.mod. cycle 7 = 0.300, Contrast = 0.536, Connect. = 0.774 for dens.mod. cycle 8 = 0.300, Contrast = 0.548, Connect. = 0.777 for dens.mod. cycle 9 = 0.300, Contrast = 0.557, Connect. = 0.780 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1876 peaks > 0.5 sigma used to seed fragment search Space for about 647 unique residues taking solvent into account 512 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 17.479 1.876 0.775 0.541 0.800 0.650 CB 1.409 B: 24 16.761 1.814 0.770 0.435 0.783 0.435 CA 1.488 16 residues pruned to eliminate duplicates C: 7 9.167 1.767 0.625 0.539 0.833 0.500 N 1.504 7 residues pruned to eliminate duplicates D: 17 25.212 1.769 0.919 0.891 0.938 0.875 CB 1.424 E: 10 8.566 1.914 0.545 0.454 0.667 0.556 CA 1.519 10 residues pruned to eliminate duplicates F: 12 11.695 1.741 0.526 0.492 0.909 0.636 CB 1.472 G: 19 22.715 1.781 1.025 0.887 0.889 0.500 CB 1.204 H: 16 12.989 1.855 0.633 0.468 0.867 0.400 CB 1.319 I: 21 17.269 1.730 0.610 0.842 0.950 0.550 CB 1.087 20 residues pruned to eliminate duplicates J: 25 16.660 1.747 0.539 0.568 0.917 0.792 CB 1.293 K: 13 14.138 1.738 0.872 0.839 0.917 0.750 CB 1.022 L: 15 10.659 1.879 0.532 0.466 0.786 0.571 N 1.304 15 residues pruned to eliminate duplicates M: 15 10.935 1.756 0.370 0.511 0.929 0.643 CB 1.294 N: 9 15.102 1.759 0.870 0.624 1.000 0.625 O 1.445 O: 15 11.983 1.709 0.416 0.861 0.929 0.714 CB 1.047 14 residues pruned to eliminate duplicates P: 14 17.153 1.739 0.643 0.886 1.000 0.846 CB 1.201 14 residues pruned to eliminate duplicates Q: 7 8.616 1.779 1.206 0.515 0.833 0.500 CB 1.060 7 residues pruned to eliminate duplicates R: 20 19.573 1.821 1.113 0.850 0.842 0.684 CB 1.026 S: 28 17.138 1.741 0.443 0.660 0.889 0.704 CB 1.273 25 residues pruned to eliminate duplicates T: 16 9.478 1.752 0.439 0.505 0.800 0.667 CB 1.208 16 residues pruned to eliminate duplicates U: 28 18.624 1.817 0.668 0.572 0.852 0.556 CB 1.294 51 residues pruned to eliminate duplicates V: 8 4.694 1.709 0.508 0.474 0.714 0.571 CB 0.990 W: 8 10.301 1.706 0.731 0.603 0.857 0.571 N 1.395 8 residues pruned to eliminate duplicates X: 15 17.958 1.703 0.582 0.854 1.000 1.000 CB 1.315 14 residues pruned to eliminate duplicates Y: 9 18.096 1.910 0.731 0.720 1.000 0.750 CA 1.585 10 residues pruned to eliminate duplicates Z: 39 16.726 1.700 0.601 0.595 0.868 0.605 CB 1.048 20 residues pruned to eliminate duplicates Z: 12 12.019 1.792 0.597 0.500 0.909 0.727 CA 1.393 12 residues pruned to eliminate duplicates Z: 12 14.313 1.809 0.988 0.502 0.818 0.545 N 1.464 12 residues pruned to eliminate duplicates Z: 14 16.411 1.756 0.846 0.865 1.000 0.923 CB 1.029 15 residues pruned to eliminate duplicates Z: 13 6.876 1.744 0.310 0.356 0.833 0.333 CB 1.217 Z: 11 5.655 1.603 0.704 0.292 0.700 0.300 N 1.180 Z: 18 21.880 1.825 0.851 0.922 1.000 0.765 CB 1.105 18 residues pruned to eliminate duplicates Z: 10 10.619 1.780 0.565 0.631 0.889 0.556 CB 1.264 10 residues pruned to eliminate duplicates Z: 22 20.370 1.767 0.914 0.862 0.905 0.714 CB 1.067 22 residues pruned to eliminate duplicates Z: 16 27.224 1.764 0.977 0.911 1.000 0.867 CA 1.428 16 residues pruned to eliminate duplicates Z: 6 4.632 1.703 0.453 0.456 0.800 0.400 CB 1.094 Z: 16 21.169 1.800 0.636 0.921 1.000 1.000 CB 1.306 16 residues pruned to eliminate duplicates Z: 12 9.046 1.776 0.362 0.456 0.909 0.636 CB 1.297 Z: 16 22.327 1.771 0.811 0.892 0.933 0.733 CA 1.384 16 residues pruned to eliminate duplicates Z: 7 3.966 1.532 0.246 0.523 0.833 0.500 CB 0.995 Z: 12 6.017 1.714 0.680 0.316 0.727 0.455 CB 1.061 Z: 6 6.325 1.670 0.862 0.544 0.800 0.600 N 1.089 Z: 26 11.958 1.665 0.728 0.350 0.800 0.480 CB 1.223 9 residues pruned to eliminate duplicates Z: 15 10.951 1.765 0.566 0.413 0.786 0.571 CB 1.476 15 residues pruned to eliminate duplicates Z: 16 27.125 1.786 1.136 0.890 0.933 0.600 CB 1.415 16 residues pruned to eliminate duplicates Z: 13 6.385 1.524 0.670 0.544 0.750 0.333 CB 0.925 Z: 10 6.170 1.608 0.301 0.609 0.889 0.778 CB 0.998 10 residues pruned to eliminate duplicates Z: 15 30.337 1.859 1.141 0.932 1.000 0.929 CA 1.423 16 residues pruned to eliminate duplicates Z: 17 21.596 1.712 0.755 0.909 1.000 0.875 CA 1.275 17 residues pruned to eliminate duplicates Z: 15 28.048 1.862 1.005 0.899 1.000 0.857 CA 1.435 15 residues pruned to eliminate duplicates Z: 15 7.829 1.694 0.386 0.374 0.857 0.643 CB 1.189 Z: 9 8.767 1.698 0.803 0.590 0.875 0.500 CB 1.062 Z: 12 13.271 1.875 0.537 0.544 0.909 0.545 CA 1.462 11 residues pruned to eliminate duplicates Z: 7 7.988 1.620 0.406 0.848 1.000 1.000 CA 1.063 Z: 20 8.657 1.614 0.723 0.376 0.737 0.474 CA 1.106 8 residues pruned to eliminate duplicates Z: 15 26.485 1.859 0.912 0.917 1.000 0.929 CA 1.405 15 residues pruned to eliminate duplicates Z: 9 8.845 1.598 0.676 0.532 1.000 0.500 CA 1.132 8 residues pruned to eliminate duplicates Z: 9 10.026 1.694 0.640 0.636 0.875 0.750 N 1.283 9 residues pruned to eliminate duplicates Z: 22 18.232 1.741 0.969 0.858 0.905 0.667 CB 0.945 22 residues pruned to eliminate duplicates Z: 12 8.681 1.881 0.467 0.460 0.727 0.545 CB 1.360 12 residues pruned to eliminate duplicates Z: 7 4.498 1.694 0.211 0.599 0.667 0.667 CB 1.221 7 residues pruned to eliminate duplicates Z: 33 23.338 1.751 0.870 0.466 0.938 0.500 CB 1.391 30 residues pruned to eliminate duplicates Z: 7 3.749 1.394 0.486 0.395 0.833 0.500 CB 0.990 Z: 12 19.292 1.797 1.103 0.872 0.909 0.727 CB 1.235 11 residues pruned to eliminate duplicates Z: 7 11.289 1.926 1.169 0.459 0.833 0.667 N 1.381 7 residues pruned to eliminate duplicates Z: 12 9.645 1.579 1.145 0.401 1.000 0.727 CB 0.953 5 residues pruned to eliminate duplicates 7 1.694 1.212 0.405 0.374 0.833 0.333 CB 0.557 ? Z: 15 15.276 1.725 1.164 0.874 0.929 0.571 CB 0.858 15 residues pruned to eliminate duplicates Z: 13 14.862 1.748 0.671 0.863 0.917 0.667 CB 1.175 13 residues pruned to eliminate duplicates Z: 7 6.770 1.447 0.750 0.682 0.833 0.667 CA 1.108 Z: 11 11.645 1.863 0.528 0.569 0.800 0.700 CB 1.512 11 residues pruned to eliminate duplicates Z: 7 7.248 1.664 0.702 0.722 0.667 0.333 N 1.282 7 residues pruned to eliminate duplicates Z: 7 5.360 1.638 0.158 0.667 0.833 0.667 CB 1.187 7 1.883 1.563 -0.085 0.362 0.667 0.333 CB 0.935 ? Z: 9 3.244 1.505 0.312 0.317 0.625 0.500 CB 1.138 9 residues pruned to eliminate duplicates Z: 8 7.759 1.651 0.704 0.606 0.857 0.714 N 1.099 8 residues pruned to eliminate duplicates Z: 9 8.117 1.743 0.483 0.407 0.875 0.375 N 1.399 Z: 9 5.949 1.545 0.506 0.419 0.750 0.375 CB 1.311 Z: 6 5.306 1.704 0.468 0.627 1.000 0.600 CB 0.842 Z: 6 5.147 1.626 0.086 0.483 1.000 0.800 CA 1.326 Z: 6 5.459 1.502 0.608 0.787 0.800 0.800 CB 0.982 2 residues pruned to eliminate duplicates Z: 19 9.615 1.724 0.561 0.375 0.722 0.500 N 1.332 19 residues pruned to eliminate duplicates Z: 7 7.319 1.663 0.368 0.646 1.000 0.667 CB 1.146 Z: 10 3.327 1.638 0.365 0.163 0.778 0.556 CB 0.962 10 residues pruned to eliminate duplicates Z: 11 13.176 1.840 0.635 0.489 1.000 0.800 CA 1.401 12 residues pruned to eliminate duplicates Z: 7 7.595 1.572 0.425 0.886 1.000 1.000 CA 0.999 7 residues pruned to eliminate duplicates Z: 14 16.182 1.697 0.953 0.832 0.923 0.692 CB 1.102 14 residues pruned to eliminate duplicates Z: 23 11.626 1.710 0.743 0.358 0.773 0.500 CB 1.254 23 residues pruned to eliminate duplicates Z: 8 2.835 1.480 0.449 0.306 0.714 0.571 CB 0.868 8 residues pruned to eliminate duplicates 8 1.978 1.450 -0.291 0.448 0.714 0.571 N 1.073 ? Z: 8 3.259 1.714 0.552 0.326 0.571 0.429 CA 0.980 Z: 7 7.720 1.688 0.368 0.742 1.000 0.833 N 1.099 7 residues pruned to eliminate duplicates Z: 11 10.410 1.684 0.621 0.620 0.900 0.600 CB 1.196 9 residues pruned to eliminate duplicates Z: 9 8.328 1.655 0.552 0.519 1.000 0.500 CB 1.124 Z: 21 20.894 1.737 1.031 0.696 0.900 0.550 CB 1.230 21 residues pruned to eliminate duplicates Z: 11 11.950 1.822 0.772 0.505 0.900 0.600 CB 1.293 11 residues pruned to eliminate duplicates Z: 17 15.532 1.595 0.704 0.890 1.000 0.875 CB 1.028 7 residues pruned to eliminate duplicates Z: 12 8.177 1.655 0.745 0.477 0.727 0.636 CB 1.201 12 residues pruned to eliminate duplicates Z: 6 2.225 1.419 0.617 0.377 0.800 0.400 CB 0.618 Z: 20 25.923 1.828 0.874 0.877 1.000 0.789 CB 1.260 19 residues pruned to eliminate duplicates Z: 14 19.363 1.820 0.910 0.841 0.846 0.615 CB 1.362 14 residues pruned to eliminate duplicates Z: 22 21.137 1.773 0.678 0.829 0.952 0.762 CB 1.225 22 residues pruned to eliminate duplicates Z: 15 11.900 1.746 0.541 0.544 0.929 0.643 CB 1.218 15 residues pruned to eliminate duplicates Z: 11 6.932 1.713 0.122 0.564 1.000 0.600 CB 1.071 11 residues pruned to eliminate duplicates Z: 7 2.731 1.657 0.515 0.244 0.500 0.333 N 1.194 Z: 15 18.181 1.724 0.735 0.870 1.000 0.786 CB 1.186 15 residues pruned to eliminate duplicates Z: 21 8.838 1.615 0.631 0.349 0.700 0.450 N 1.263 21 residues pruned to eliminate duplicates Z: 16 21.924 1.780 0.923 0.904 0.933 0.867 CA 1.263 16 residues pruned to eliminate duplicates Z: 16 12.691 1.719 0.654 0.468 0.867 0.533 CA 1.373 16 residues pruned to eliminate duplicates Z: 11 9.856 1.661 0.752 0.876 0.900 0.500 CB 0.865 11 residues pruned to eliminate duplicates Z: 10 4.209 1.541 0.614 0.385 0.778 0.333 CB 0.820 Z: 16 14.172 1.748 0.806 0.601 0.933 0.667 CB 1.128 16 residues pruned to eliminate duplicates Z: 12 10.637 1.828 0.570 0.536 0.818 0.455 CB 1.319 12 residues pruned to eliminate duplicates Z: 6 2.589 1.392 0.677 0.227 0.800 0.200 N 0.853 6 residues pruned to eliminate duplicates Z: 6 5.128 1.595 0.599 0.477 0.800 0.800 CB 1.151 Z: 31 20.210 1.779 0.589 0.578 0.900 0.733 CB 1.345 80 residues pruned to eliminate duplicates Z: 8 3.227 1.565 0.361 0.322 0.714 0.286 N 0.975 Z: 20 22.048 1.810 0.659 0.865 0.947 0.789 CB 1.302 20 residues pruned to eliminate duplicates Z: 23 23.169 1.760 0.871 0.839 1.000 0.636 CB 1.120 28 residues pruned to eliminate duplicates Z: 6 4.903 1.745 0.139 0.690 0.800 0.800 CB 1.159 Z: 13 5.873 1.512 0.193 0.411 0.833 0.417 CA 1.238 Z: 6 8.812 1.663 0.596 0.676 1.000 0.800 CB 1.262 Z: 20 9.783 1.697 0.507 0.248 0.789 0.368 CA 1.486 19 residues pruned to eliminate duplicates Z: 7 11.392 1.688 0.767 0.727 1.000 0.833 CB 1.271 7 residues pruned to eliminate duplicates Z: 9 14.455 1.747 0.744 0.783 1.000 0.625 CB 1.307 11 residues pruned to eliminate duplicates Z: 16 12.635 1.523 0.861 0.780 0.867 0.667 CB 1.038 16 residues pruned to eliminate duplicates Z: 11 10.936 1.884 0.532 0.420 0.900 0.300 CB 1.447 11 residues pruned to eliminate duplicates Z: 10 6.210 1.561 0.400 0.432 0.778 0.556 CB 1.306 9 residues pruned to eliminate duplicates Z: 19 9.382 1.702 0.730 0.501 0.667 0.556 CB 1.126 19 residues pruned to eliminate duplicates Z: 6 6.522 1.648 0.875 0.454 0.800 0.600 CB 1.236 6 residues pruned to eliminate duplicates Z: 19 18.374 1.827 1.083 0.825 0.833 0.500 CB 1.030 Z: 15 12.863 1.656 0.550 0.833 0.929 0.857 CB 1.082 15 residues pruned to eliminate duplicates Z: 17 25.464 1.692 0.946 0.911 1.000 0.750 CB 1.370 17 residues pruned to eliminate duplicates Z: 14 13.861 1.586 0.714 0.852 0.923 0.538 CB 1.133 14 residues pruned to eliminate duplicates Z: 6 3.857 1.010 0.573 0.753 1.000 0.800 CA 0.867 Z: 17 5.535 1.522 0.491 0.352 0.688 0.375 CB 1.041 12 residues pruned to eliminate duplicates Z: 13 9.905 1.743 0.431 0.546 0.833 0.833 CA 1.315 13 residues pruned to eliminate duplicates Z: 6 3.139 1.341 1.229 0.474 0.800 0.800 CB 0.603 Z: 18 24.053 1.859 0.946 0.926 0.941 0.824 CB 1.202 18 residues pruned to eliminate duplicates Z: 12 11.361 1.727 0.534 0.690 0.818 0.545 CB 1.328 16 residues pruned to eliminate duplicates Z: 6 4.440 1.513 0.288 0.681 1.000 0.600 CB 0.863 Z: 8 5.545 1.561 0.344 0.422 1.000 0.571 CB 1.083 6 residues pruned to eliminate duplicates Z: 8 2.890 1.410 0.192 0.347 0.857 0.429 CB 0.895 Z: 11 14.692 1.854 0.661 0.584 0.900 0.700 CB 1.546 11 residues pruned to eliminate duplicates Z: 24 20.754 1.668 0.527 0.811 1.000 0.739 CB 1.296 35 residues pruned to eliminate duplicates Z: 14 8.682 1.798 0.739 0.312 0.846 0.462 CA 1.121 14 residues pruned to eliminate duplicates Z: 18 16.822 1.759 0.414 0.867 0.941 0.882 CB 1.275 18 residues pruned to eliminate duplicates Z: 6 2.560 1.569 0.262 0.261 0.600 0.400 CB 1.266 Z: 10 6.732 1.472 0.454 0.444 0.889 0.444 N 1.250 10 residues pruned to eliminate duplicates Z: 12 10.965 1.710 0.766 0.535 0.909 0.545 CB 1.164 6 1.323 1.343 0.218 0.288 0.600 0.400 CB 0.765 ? Z: 14 17.027 1.725 0.816 0.858 1.000 1.000 CB 1.110 14 residues pruned to eliminate duplicates Z: 21 10.544 1.628 0.607 0.401 0.850 0.400 CB 1.176 Z: 6 4.813 1.686 0.152 0.556 1.000 0.600 CB 1.050 6 residues pruned to eliminate duplicates Z: 11 3.498 1.343 0.222 0.470 0.700 0.400 CB 0.993 Z: 11 9.145 1.737 0.534 0.393 0.900 0.400 CB 1.351 11 residues pruned to eliminate duplicates Z: 10 3.056 1.529 0.044 0.413 0.778 0.444 CB 0.898 10 residues pruned to eliminate duplicates Z: 14 7.007 1.736 0.360 0.299 0.846 0.385 CA 1.218 14 residues pruned to eliminate duplicates Z: 18 8.341 1.602 0.586 0.427 0.765 0.412 CB 1.123 18 residues pruned to eliminate duplicates Z: 33 20.052 1.707 0.633 0.666 0.875 0.719 CB 1.247 40 residues pruned to eliminate duplicates Z: 21 12.396 1.557 0.693 0.801 0.850 0.600 CB 0.951 17 residues pruned to eliminate duplicates Z: 17 8.528 1.568 0.581 0.401 0.750 0.375 N 1.273 8 residues pruned to eliminate duplicates Z: 9 4.599 1.531 0.563 0.550 0.750 0.500 CB 0.863 9 residues pruned to eliminate duplicates Z: 11 8.883 1.390 0.590 0.850 0.900 0.700 CB 1.047 Z: 12 3.390 1.473 0.487 0.346 0.636 0.455 CB 0.867 12 residues pruned to eliminate duplicates Z: 21 19.756 1.817 0.560 0.921 0.900 0.900 CB 1.219 21 residues pruned to eliminate duplicates Z: 7 2.754 1.390 -0.016 0.403 0.833 0.500 CB 1.092 Z: 6 5.691 1.316 0.476 0.882 1.000 1.000 CB 0.948 6 residues pruned to eliminate duplicates Z: 31 15.685 1.796 0.601 0.383 0.733 0.400 CB 1.538 31 residues pruned to eliminate duplicates Z: 25 10.426 1.670 0.534 0.380 0.708 0.417 CB 1.332 25 residues pruned to eliminate duplicates Z: 20 7.500 1.638 0.383 0.305 0.737 0.474 CB 1.282 14 residues pruned to eliminate duplicates Z: 12 11.141 1.732 0.607 0.495 1.000 0.636 CB 1.212 12 residues pruned to eliminate duplicates Z: 6 3.645 1.619 -0.029 0.616 0.800 0.600 N 1.162 Z: 8 3.370 1.562 -0.129 0.389 0.857 0.714 N 1.228 8 residues pruned to eliminate duplicates Z: 8 5.859 1.429 0.369 0.507 1.000 0.714 CB 1.124 6 1.425 1.184 0.573 0.307 0.600 0.400 CB 0.707 ? Z: 7 2.057 1.323 0.018 0.331 0.833 0.500 CB 0.900 Z: 7 8.650 1.627 0.652 0.746 1.000 0.667 CB 1.054 6 residues pruned to eliminate duplicates Z: 8 4.341 1.559 0.579 0.341 0.571 0.286 N 1.387 7 1.488 1.326 0.374 0.250 0.500 0.333 CB 0.889 ? Z: 19 10.494 1.699 0.752 0.438 0.722 0.444 CB 1.227 13 residues pruned to eliminate duplicates Z: 6 3.163 1.410 0.330 0.300 1.000 0.400 CB 0.942 Z: 19 23.157 1.725 0.961 0.929 1.000 0.833 CB 1.129 19 residues pruned to eliminate duplicates Z: 6 4.103 1.289 0.212 0.871 1.000 0.800 CB 0.856 Z: 16 9.567 1.631 0.378 0.456 0.933 0.533 CA 1.232 13 residues pruned to eliminate duplicates Z: 23 13.438 1.649 0.950 0.584 0.773 0.545 CB 1.064 21 residues pruned to eliminate duplicates Z: 12 6.281 1.410 0.501 0.452 0.818 0.455 CB 1.150 Z: 10 4.786 1.394 0.148 0.395 0.889 0.444 CB 1.252 Z: 7 4.970 1.601 0.224 0.651 0.833 0.500 CB 1.079 6 residues pruned to eliminate duplicates 6 1.393 1.328 0.419 0.295 0.600 0.600 N 0.693 ? Z: 9 4.407 1.428 0.432 0.356 0.875 0.625 CB 1.017 Z: 9 2.866 1.478 0.216 0.387 0.750 0.500 CB 0.847 8 1.755 1.428 0.035 0.306 0.714 0.714 CB 0.779 ? Z: 8 5.204 1.504 0.982 0.418 1.000 0.714 N 0.719 13 residues pruned to eliminate duplicates Z: 11 8.982 1.528 0.626 0.543 0.900 0.600 CB 1.217 11 residues pruned to eliminate duplicates Z: 22 23.270 1.698 0.954 0.870 1.000 0.524 CB 1.117 21 residues pruned to eliminate duplicates Z: 30 14.540 1.629 0.756 0.618 0.828 0.414 CB 1.020 32 residues pruned to eliminate duplicates Z: 15 2.527 1.429 0.173 0.304 0.571 0.429 CB 0.877 Z: 6 4.470 1.516 1.100 0.287 0.800 0.600 CB 0.997 Z: 12 10.969 1.749 0.466 0.622 0.909 0.545 CB 1.265 12 residues pruned to eliminate duplicates Z: 6 2.049 1.286 0.869 0.282 0.600 0.600 N 0.812 6 residues pruned to eliminate duplicates Z: 20 13.773 1.731 0.283 0.889 1.000 0.842 CB 1.024 20 residues pruned to eliminate duplicates Z: 7 5.418 1.509 0.585 0.787 1.000 0.833 CB 0.718 Z: 9 4.008 1.338 0.707 0.370 0.750 0.500 CB 0.950 Z: 7 2.439 1.523 0.256 0.519 0.500 0.333 CB 1.021 Z: 8 7.307 1.479 0.572 0.738 0.857 0.571 CB 1.119 Z: 30 14.459 1.726 0.671 0.530 0.828 0.586 CB 1.092 29 residues pruned to eliminate duplicates Z: 8 2.810 1.280 0.724 0.491 0.714 0.714 CB 0.679 Z: 7 3.919 1.451 0.728 0.249 0.667 0.667 CB 1.278 Z: 20 23.372 1.754 1.226 0.819 0.947 0.316 CB 1.099 21 residues pruned to eliminate duplicates Z: 6 5.167 1.597 0.110 0.659 1.000 0.400 CB 1.125 6 residues pruned to eliminate duplicates Z: 6 4.302 1.477 0.689 0.618 0.800 0.600 CB 0.862 Z: 7 6.600 1.624 0.564 0.529 1.000 1.000 CB 1.031 7 residues pruned to eliminate duplicates 7 1.857 1.376 0.260 0.300 0.500 0.333 CB 1.093 ? Z: 12 15.880 1.724 0.858 0.823 1.000 0.818 CA 1.130 12 residues pruned to eliminate duplicates Z: 15 5.395 1.437 0.618 0.339 0.643 0.429 CB 1.150 Z: 6 2.306 1.281 0.605 0.167 0.800 0.600 CB 0.940 Z: 6 2.037 1.167 0.016 0.501 1.000 0.600 CB 0.768 3 residues pruned to eliminate duplicates Z: 7 2.286 1.353 0.204 0.248 0.833 0.500 CB 0.920 Z: 13 11.821 1.649 0.561 0.602 0.917 0.583 CA 1.313 13 residues pruned to eliminate duplicates Z: 17 23.916 1.798 0.956 0.926 1.000 0.750 CB 1.192 17 residues pruned to eliminate duplicates Z: 11 10.572 1.619 0.886 0.836 0.800 0.800 CB 1.024 11 residues pruned to eliminate duplicates 7 1.685 1.425 0.328 0.083 0.667 0.167 N 0.935 ? Z: 6 2.232 1.435 0.357 0.293 0.600 0.400 N 1.078 Z: 17 15.702 1.693 0.550 0.854 0.875 0.750 CB 1.262 17 residues pruned to eliminate duplicates 6 0.002 1.664 1.057 0.852 1.000 0.800 CB 0.000 ? Z: 15 9.009 1.632 0.471 0.501 0.929 0.571 CB 1.079 13 residues pruned to eliminate duplicates Z: 7 4.826 1.557 0.770 0.578 0.833 0.667 CB 0.796 Z: 6 7.055 1.637 0.426 0.754 1.000 0.600 CA 1.078 6 residues pruned to eliminate duplicates Z: 12 10.615 1.850 0.628 0.489 0.909 0.636 CB 1.182 12 residues pruned to eliminate duplicates Z: 19 13.072 1.726 0.715 0.437 0.944 0.667 CB 1.176 22 residues pruned to eliminate duplicates 366 residues left after pruning, divided into chains as follows: A: 8 B: 16 C: 6 D: 6 E: 15 F: 12 G: 66 H: 11 I: 40 J: 12 K: 8 L: 7 M: 9 N: 18 O: 11 P: 47 Q: 46 R: 28 CC for partial structure against native data = 31.54 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.427, Connect. = 0.734 for dens.mod. cycle 1 = 0.300, Contrast = 0.503, Connect. = 0.755 for dens.mod. cycle 2 = 0.300, Contrast = 0.591, Connect. = 0.778 for dens.mod. cycle 3 = 0.300, Contrast = 0.602, Connect. = 0.781 for dens.mod. cycle 4 = 0.300, Contrast = 0.612, Connect. = 0.783 for dens.mod. cycle 5 = 0.300, Contrast = 0.617, Connect. = 0.785 for dens.mod. cycle 6 = 0.300, Contrast = 0.622, Connect. = 0.787 for dens.mod. cycle 7 = 0.300, Contrast = 0.624, Connect. = 0.788 for dens.mod. cycle 8 = 0.300, Contrast = 0.625, Connect. = 0.790 for dens.mod. cycle 9 = 0.300, Contrast = 0.626, Connect. = 0.791 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1848 peaks > 0.5 sigma used to seed fragment search Space for about 647 unique residues taking solvent into account 490 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 29.947 1.989 0.789 0.866 1.000 0.727 CB 1.314 B: 20 29.630 1.946 0.949 0.932 1.000 0.895 CB 1.252 C: 18 14.131 1.972 0.605 0.484 0.765 0.529 CB 1.440 D: 17 22.013 1.822 0.800 0.725 1.000 0.750 CB 1.370 E: 24 26.407 1.913 0.855 0.867 1.000 0.826 CB 1.135 24 residues pruned to eliminate duplicates F: 14 28.139 2.029 0.754 0.919 1.000 0.923 CA 1.546 16 residues pruned to eliminate duplicates G: 14 31.730 1.955 1.031 0.906 1.000 0.692 CB 1.576 13 residues pruned to eliminate duplicates H: 31 17.496 1.928 0.516 0.445 0.833 0.533 CB 1.388 9 residues pruned to eliminate duplicates I: 15 27.411 2.000 0.713 0.800 1.000 0.857 CA 1.646 15 residues pruned to eliminate duplicates J: 22 27.048 2.000 0.743 0.874 1.000 0.762 CB 1.232 22 residues pruned to eliminate duplicates K: 16 18.277 1.953 0.640 0.501 0.933 0.533 CA 1.577 6 residues pruned to eliminate duplicates L: 22 28.143 1.953 0.718 0.853 0.952 0.857 CB 1.420 22 residues pruned to eliminate duplicates M: 20 26.691 2.028 0.533 0.896 1.000 1.000 CB 1.411 20 residues pruned to eliminate duplicates N: 18 30.478 1.914 1.254 0.898 0.941 0.471 CB 1.302 18 residues pruned to eliminate duplicates O: 18 15.862 1.656 0.560 0.880 0.941 0.765 CB 1.147 P: 20 28.889 1.955 0.908 0.904 1.000 0.737 CB 1.266 20 residues pruned to eliminate duplicates Q: 17 24.254 1.904 0.565 0.928 1.000 1.000 CA 1.425 18 residues pruned to eliminate duplicates R: 19 9.683 1.866 0.607 0.330 0.722 0.444 CB 1.269 18 residues pruned to eliminate duplicates S: 15 24.591 1.991 0.565 0.879 1.000 0.786 CB 1.530 15 residues pruned to eliminate duplicates T: 17 15.054 1.990 0.689 0.489 0.750 0.500 CB 1.510 17 residues pruned to eliminate duplicates U: 17 14.188 1.884 0.623 0.451 0.812 0.500 CB 1.501 17 residues pruned to eliminate duplicates V: 14 27.888 1.990 0.768 0.858 1.000 0.846 N 1.620 14 residues pruned to eliminate duplicates W: 12 4.809 1.722 0.249 0.456 0.727 0.455 CB 0.970 X: 24 28.359 1.991 0.717 0.862 0.957 0.652 CB 1.328 24 residues pruned to eliminate duplicates Y: 9 8.963 1.778 0.589 0.514 0.875 0.625 CB 1.263 Z: 12 14.667 1.797 0.653 0.575 1.000 0.545 CA 1.386 Z: 15 16.112 1.816 0.396 0.793 0.929 0.571 CA 1.415 Z: 18 23.960 1.806 0.621 0.887 1.000 0.824 CB 1.431 18 residues pruned to eliminate duplicates Z: 20 25.868 1.926 0.757 0.878 1.000 0.842 CB 1.273 20 residues pruned to eliminate duplicates Z: 18 23.272 1.846 0.721 0.796 0.941 0.765 N 1.456 16 residues pruned to eliminate duplicates Z: 16 24.919 1.953 0.617 0.856 1.000 0.733 CB 1.503 16 residues pruned to eliminate duplicates Z: 17 19.806 2.045 0.667 0.568 0.812 0.625 CB 1.674 18 residues pruned to eliminate duplicates Z: 18 26.723 1.823 0.782 0.890 1.000 0.824 CB 1.435 17 residues pruned to eliminate duplicates Z: 25 13.227 1.790 0.322 0.481 0.917 0.583 CB 1.270 33 residues pruned to eliminate duplicates Z: 16 24.387 1.932 0.548 0.933 1.000 0.933 CB 1.469 16 residues pruned to eliminate duplicates Z: 18 26.325 1.794 0.772 0.902 1.000 0.706 CB 1.433 18 residues pruned to eliminate duplicates Z: 18 16.201 1.917 0.701 0.456 0.941 0.471 CB 1.338 Z: 8 8.025 1.730 0.532 0.732 0.714 0.571 CB 1.300 Z: 21 18.580 1.984 0.789 0.437 0.850 0.500 CB 1.470 23 residues pruned to eliminate duplicates Z: 24 26.504 1.989 0.584 0.746 0.957 0.696 CB 1.471 24 residues pruned to eliminate duplicates Z: 19 26.590 1.986 0.562 0.915 1.000 0.889 CB 1.428 19 residues pruned to eliminate duplicates Z: 16 16.224 1.948 0.692 0.458 0.933 0.733 CA 1.421 18 residues pruned to eliminate duplicates Z: 14 12.744 1.946 0.678 0.424 0.846 0.385 CB 1.385 8 residues pruned to eliminate duplicates Z: 11 12.007 1.618 0.357 0.888 1.000 0.900 CB 1.246 Z: 15 19.201 1.967 0.784 0.579 0.929 0.714 N 1.460 16 residues pruned to eliminate duplicates Z: 15 25.731 1.960 0.640 0.855 1.000 0.786 CA 1.579 15 residues pruned to eliminate duplicates Z: 18 24.990 1.820 0.606 0.937 1.000 0.941 CB 1.443 17 residues pruned to eliminate duplicates Z: 13 8.837 1.723 0.484 0.367 0.833 0.583 CB 1.381 Z: 30 15.934 1.959 0.524 0.452 0.759 0.517 CB 1.372 30 residues pruned to eliminate duplicates Z: 20 21.899 1.865 0.864 0.817 0.947 0.526 CB 1.159 20 residues pruned to eliminate duplicates Z: 22 31.382 1.957 0.886 0.877 0.952 0.667 CB 1.416 22 residues pruned to eliminate duplicates Z: 12 17.098 1.976 0.479 0.873 1.000 0.727 CA 1.285 13 residues pruned to eliminate duplicates Z: 13 20.552 1.950 0.520 0.884 1.000 0.833 CA 1.447 14 residues pruned to eliminate duplicates Z: 14 29.575 2.049 0.725 0.901 1.000 0.846 CA 1.656 15 residues pruned to eliminate duplicates Z: 14 4.308 1.637 0.289 0.336 0.923 0.462 CB 0.734 Z: 20 11.095 1.819 0.463 0.302 0.789 0.474 CB 1.510 20 residues pruned to eliminate duplicates Z: 12 17.045 1.958 0.928 0.500 0.909 0.727 CB 1.498 12 residues pruned to eliminate duplicates Z: 15 22.725 1.911 0.880 0.774 1.000 0.500 CB 1.327 15 residues pruned to eliminate duplicates Z: 20 24.754 2.068 0.525 0.846 1.000 0.789 CB 1.338 20 residues pruned to eliminate duplicates Z: 20 15.852 1.831 0.721 0.497 0.842 0.526 CB 1.374 20 residues pruned to eliminate duplicates Z: 20 17.566 1.900 0.679 0.450 0.947 0.526 CB 1.404 18 residues pruned to eliminate duplicates Z: 9 7.414 1.824 0.704 0.507 0.875 0.500 CB 0.957 5 residues pruned to eliminate duplicates Z: 15 23.204 1.911 0.671 0.876 1.000 0.857 CB 1.412 13 residues pruned to eliminate duplicates Z: 15 9.213 1.698 0.356 0.411 0.929 0.357 CB 1.264 Z: 23 19.712 1.982 0.352 0.845 0.909 0.818 CB 1.283 23 residues pruned to eliminate duplicates Z: 19 23.651 1.729 0.684 0.892 1.000 0.833 CB 1.375 19 residues pruned to eliminate duplicates Z: 20 24.104 1.925 0.488 0.886 0.947 0.895 CB 1.471 20 residues pruned to eliminate duplicates Z: 18 18.643 2.052 0.750 0.487 0.824 0.647 CB 1.548 18 residues pruned to eliminate duplicates Z: 18 20.690 2.014 0.605 0.548 0.882 0.588 CB 1.679 19 residues pruned to eliminate duplicates Z: 23 29.526 1.977 0.920 0.879 1.000 0.682 CB 1.203 23 residues pruned to eliminate duplicates Z: 15 13.132 1.848 0.235 0.657 0.929 0.500 CB 1.431 Z: 22 23.275 2.005 0.689 0.858 0.952 0.619 CB 1.159 22 residues pruned to eliminate duplicates Z: 15 22.195 1.978 0.566 0.892 0.929 0.929 CA 1.481 15 residues pruned to eliminate duplicates Z: 11 11.407 1.950 0.520 0.443 0.900 0.400 N 1.434 Z: 8 2.681 1.501 -0.139 0.493 0.857 0.429 CB 0.921 Z: 22 13.206 1.777 0.448 0.504 0.857 0.714 CA 1.301 17 residues pruned to eliminate duplicates Z: 16 23.392 1.869 0.747 0.775 1.000 0.800 CB 1.452 16 residues pruned to eliminate duplicates Z: 21 26.301 2.045 0.639 0.903 0.950 0.900 CB 1.317 21 residues pruned to eliminate duplicates Z: 21 22.827 1.884 0.520 0.848 0.950 0.800 CB 1.391 21 residues pruned to eliminate duplicates Z: 6 5.558 1.776 0.243 0.765 1.000 0.800 CB 0.890 Z: 31 26.695 1.957 0.820 0.484 0.900 0.567 CB 1.545 31 residues pruned to eliminate duplicates Z: 8 7.743 1.931 0.606 0.323 0.857 0.286 CB 1.338 8 residues pruned to eliminate duplicates Z: 13 22.261 1.834 1.102 0.848 0.917 0.500 CB 1.349 14 residues pruned to eliminate duplicates Z: 16 16.869 1.825 0.456 0.848 0.867 0.800 CB 1.403 16 residues pruned to eliminate duplicates Z: 10 13.389 1.713 0.328 0.898 1.000 0.889 CB 1.404 10 residues pruned to eliminate duplicates Z: 18 26.997 1.826 0.799 0.902 1.000 0.824 CA 1.422 18 residues pruned to eliminate duplicates Z: 10 3.900 1.587 0.524 0.232 0.778 0.444 CB 0.944 Z: 17 16.520 1.911 0.741 0.518 0.812 0.562 CA 1.501 17 residues pruned to eliminate duplicates Z: 19 19.001 1.951 0.696 0.513 0.778 0.611 O 1.717 19 residues pruned to eliminate duplicates Z: 15 17.096 1.789 0.690 0.871 0.857 0.643 CB 1.286 15 residues pruned to eliminate duplicates Z: 22 23.807 1.981 0.651 0.873 1.000 0.762 CB 1.156 22 residues pruned to eliminate duplicates Z: 18 24.357 1.817 0.898 0.812 0.882 0.529 CB 1.479 13 residues pruned to eliminate duplicates Z: 12 7.552 1.772 0.643 0.260 0.727 0.455 CB 1.416 12 residues pruned to eliminate duplicates Z: 15 12.460 1.787 0.542 0.592 0.929 0.571 CB 1.192 Z: 20 26.127 1.894 0.639 0.936 0.947 0.789 CB 1.420 20 residues pruned to eliminate duplicates Z: 18 12.434 1.798 0.659 0.538 0.941 0.529 CB 1.035 15 residues pruned to eliminate duplicates Z: 24 19.091 1.948 0.307 0.857 0.870 0.826 CB 1.325 24 residues pruned to eliminate duplicates Z: 9 8.410 1.586 0.854 0.390 0.875 0.625 N 1.298 8 residues pruned to eliminate duplicates Z: 11 13.000 1.777 0.324 0.834 1.000 0.800 CB 1.310 11 residues pruned to eliminate duplicates Z: 12 7.219 1.751 0.635 0.454 0.909 0.727 CB 0.876 Z: 11 9.352 1.783 0.490 0.425 0.900 0.700 CB 1.337 10 residues pruned to eliminate duplicates Z: 21 17.438 1.874 0.547 0.548 0.950 0.500 CB 1.351 32 residues pruned to eliminate duplicates Z: 20 12.208 1.721 0.476 0.497 0.947 0.579 CB 1.167 17 residues pruned to eliminate duplicates Z: 22 25.845 1.868 0.754 0.837 0.905 0.905 CB 1.423 22 residues pruned to eliminate duplicates Z: 11 12.215 1.630 0.380 0.918 1.000 0.900 CB 1.211 11 residues pruned to eliminate duplicates Z: 19 25.043 1.775 0.755 0.896 1.000 0.889 CB 1.357 19 residues pruned to eliminate duplicates Z: 29 15.487 1.866 0.637 0.440 0.857 0.643 CB 1.188 26 residues pruned to eliminate duplicates Z: 12 8.496 1.762 0.401 0.451 0.818 0.545 N 1.334 Z: 18 14.120 1.787 0.485 0.529 0.882 0.588 CA 1.421 18 residues pruned to eliminate duplicates Z: 18 27.226 1.834 0.729 0.930 1.000 0.882 CA 1.456 19 residues pruned to eliminate duplicates Z: 12 5.835 1.623 0.341 0.297 0.818 0.364 CB 1.240 Z: 19 28.097 1.783 0.954 0.906 1.000 0.833 CB 1.352 18 residues pruned to eliminate duplicates Z: 32 16.847 1.776 0.564 0.475 0.806 0.613 CB 1.385 32 residues pruned to eliminate duplicates Z: 12 16.468 1.986 0.861 0.479 0.909 0.727 CB 1.509 12 residues pruned to eliminate duplicates Z: 20 24.261 1.844 0.544 0.851 1.000 0.737 CB 1.447 20 residues pruned to eliminate duplicates Z: 11 8.029 1.778 0.462 0.520 0.800 0.700 CB 1.198 11 residues pruned to eliminate duplicates Z: 7 4.340 1.785 0.712 0.461 0.833 0.833 CB 0.724 7 residues pruned to eliminate duplicates Z: 8 4.155 1.480 0.614 0.344 0.714 0.429 CB 1.091 Z: 8 4.881 1.832 0.301 0.395 0.857 0.571 CB 1.009 8 residues pruned to eliminate duplicates Z: 7 6.292 1.745 1.058 0.378 0.667 0.500 N 1.222 Z: 13 3.396 1.694 0.372 0.323 0.583 0.500 CB 0.879 7 residues pruned to eliminate duplicates Z: 7 12.014 1.850 0.724 0.802 1.000 0.667 CB 1.181 8 residues pruned to eliminate duplicates Z: 15 16.168 1.854 0.366 0.867 1.000 0.857 CA 1.247 15 residues pruned to eliminate duplicates Z: 7 9.192 1.649 0.667 0.703 1.000 0.667 N 1.135 Z: 6 5.561 1.548 0.565 0.643 0.800 0.600 CB 1.122 Z: 15 10.359 1.901 0.341 0.441 0.929 0.357 CB 1.243 12 residues pruned to eliminate duplicates Z: 8 6.403 1.663 0.954 0.273 0.714 0.429 N 1.349 Z: 29 23.128 1.997 0.874 0.469 0.821 0.571 CB 1.467 29 residues pruned to eliminate duplicates Z: 8 5.223 1.513 0.799 0.507 0.714 0.714 N 1.008 Z: 17 10.044 1.696 0.357 0.586 0.875 0.625 CB 1.148 17 residues pruned to eliminate duplicates Z: 11 11.401 1.866 0.299 0.580 1.000 0.800 CB 1.378 11 residues pruned to eliminate duplicates Z: 9 5.601 1.755 0.100 0.400 0.875 0.500 N 1.303 9 residues pruned to eliminate duplicates Z: 14 8.750 1.709 0.431 0.523 0.846 0.538 CB 1.147 14 residues pruned to eliminate duplicates Z: 13 8.509 1.718 0.266 0.452 0.833 0.583 CB 1.424 13 residues pruned to eliminate duplicates Z: 11 13.445 1.655 0.556 0.922 1.000 0.800 CB 1.162 11 residues pruned to eliminate duplicates Z: 23 27.393 1.996 0.827 0.885 0.909 0.773 CB 1.271 23 residues pruned to eliminate duplicates Z: 11 10.124 1.666 0.558 0.552 0.900 0.700 CB 1.303 9 residues pruned to eliminate duplicates Z: 13 20.431 2.046 0.680 0.834 0.833 0.583 CA 1.544 13 residues pruned to eliminate duplicates Z: 15 14.913 1.861 0.288 0.674 1.000 0.714 CB 1.417 17 residues pruned to eliminate duplicates Z: 8 3.191 1.595 0.166 0.529 0.714 0.571 CB 0.882 Z: 11 2.875 1.444 0.306 0.295 0.800 0.600 CB 0.758 5 residues pruned to eliminate duplicates Z: 7 8.683 1.820 0.287 0.551 1.000 0.833 CA 1.441 Z: 12 8.414 1.783 0.553 0.461 0.727 0.636 CB 1.311 12 residues pruned to eliminate duplicates Z: 8 9.308 1.705 0.379 0.660 1.000 0.286 CA 1.290 8 residues pruned to eliminate duplicates Z: 15 18.405 1.941 0.772 0.527 0.929 0.500 CB 1.500 15 residues pruned to eliminate duplicates Z: 15 25.653 1.856 0.930 0.836 0.929 0.643 CA 1.543 15 residues pruned to eliminate duplicates Z: 12 10.134 1.632 0.508 0.467 1.000 0.727 CB 1.283 Z: 11 10.491 1.928 0.600 0.394 0.800 0.600 CA 1.503 11 residues pruned to eliminate duplicates Z: 10 4.787 1.627 0.449 0.506 0.889 0.667 CB 0.757 10 residues pruned to eliminate duplicates Z: 12 15.375 1.975 0.729 0.519 0.909 0.727 CB 1.465 12 residues pruned to eliminate duplicates Z: 6 3.158 1.526 0.521 0.809 1.000 1.000 CB 0.465 Z: 9 5.523 1.693 0.370 0.420 0.875 0.375 CB 1.046 Z: 11 6.236 1.672 0.530 0.437 0.800 0.400 CB 1.029 11 residues pruned to eliminate duplicates Z: 15 22.116 1.838 0.589 0.870 1.000 0.786 CB 1.477 15 residues pruned to eliminate duplicates Z: 15 7.310 1.721 0.616 0.360 0.714 0.500 N 1.143 14 residues pruned to eliminate duplicates Z: 13 17.371 1.963 0.524 0.855 0.917 0.750 CB 1.350 13 residues pruned to eliminate duplicates Z: 42 18.701 1.745 0.652 0.393 0.902 0.512 CB 1.258 42 residues pruned to eliminate duplicates Z: 17 11.712 1.769 0.618 0.489 0.875 0.625 CB 1.182 17 residues pruned to eliminate duplicates Z: 6 6.624 1.777 0.749 0.460 0.800 0.400 CA 1.241 6 residues pruned to eliminate duplicates Z: 7 12.181 1.838 0.345 0.839 1.000 0.667 N 1.502 7 residues pruned to eliminate duplicates Z: 8 7.040 1.777 0.474 0.551 0.857 0.714 CB 1.127 8 residues pruned to eliminate duplicates Z: 19 12.286 1.764 0.634 0.432 0.889 0.389 CB 1.213 20 residues pruned to eliminate duplicates Z: 12 13.007 1.860 0.493 0.602 0.909 0.545 CA 1.409 12 residues pruned to eliminate duplicates Z: 7 4.199 1.525 0.488 0.333 0.833 0.333 CB 1.088 Z: 42 26.179 1.906 0.753 0.604 0.902 0.634 CB 1.228 39 residues pruned to eliminate duplicates Z: 7 3.579 1.729 0.322 0.367 0.667 0.500 CB 1.105 Z: 8 3.133 1.449 0.288 0.386 0.714 0.571 CB 1.003 Z: 17 16.985 1.873 0.741 0.579 1.000 0.562 CB 1.206 17 residues pruned to eliminate duplicates Z: 15 14.068 1.773 0.704 0.582 0.857 0.429 CA 1.342 Z: 17 12.085 1.885 0.584 0.406 0.875 0.500 CB 1.277 21 residues pruned to eliminate duplicates Z: 21 26.629 1.861 1.023 0.881 0.950 0.900 CB 1.205 21 residues pruned to eliminate duplicates Z: 7 4.853 1.558 0.328 0.336 0.833 0.500 CA 1.376 Z: 9 3.852 1.603 0.475 0.210 0.750 0.500 CB 1.082 Z: 6 3.366 1.633 0.213 0.477 0.800 0.600 CB 0.972 Z: 9 7.878 1.768 0.359 0.587 0.750 0.375 O 1.422 9 residues pruned to eliminate duplicates Z: 14 23.672 1.927 0.741 0.886 0.923 0.538 CB 1.530 14 residues pruned to eliminate duplicates Z: 6 13.890 1.844 1.010 0.640 1.000 0.800 O 1.470 7 residues pruned to eliminate duplicates Z: 14 4.275 1.590 0.473 0.235 0.692 0.462 CB 0.995 Z: 16 20.445 1.848 0.564 0.838 1.000 0.800 CA 1.365 16 residues pruned to eliminate duplicates Z: 7 5.926 1.607 0.576 0.555 0.833 0.333 CA 1.087 6 residues pruned to eliminate duplicates Z: 12 4.488 1.382 0.635 0.384 0.636 0.364 N 1.065 Z: 23 16.404 1.842 0.426 0.639 0.909 0.773 CA 1.286 23 residues pruned to eliminate duplicates Z: 35 26.040 1.872 0.721 0.655 0.912 0.647 CB 1.316 57 residues pruned to eliminate duplicates Z: 8 3.720 1.462 0.371 0.338 0.714 0.286 C 1.172 Z: 20 14.284 1.828 0.849 0.498 0.789 0.684 CB 1.230 18 residues pruned to eliminate duplicates Z: 6 3.103 1.543 0.424 0.571 0.600 0.600 N 0.983 Z: 28 25.189 1.959 0.801 0.527 0.889 0.519 CB 1.505 28 residues pruned to eliminate duplicates Z: 18 25.073 1.765 0.720 0.932 1.000 0.941 CB 1.399 18 residues pruned to eliminate duplicates Z: 16 11.106 1.740 0.631 0.555 0.800 0.533 CB 1.197 16 residues pruned to eliminate duplicates Z: 26 30.333 1.980 0.751 0.686 0.960 0.880 CB 1.537 31 residues pruned to eliminate duplicates Z: 6 7.018 1.642 0.728 0.832 1.000 1.000 CB 0.831 10 residues pruned to eliminate duplicates Z: 8 5.523 1.658 0.544 0.315 0.857 0.143 N 1.167 Z: 19 20.035 1.827 0.566 0.791 0.889 0.556 CA 1.438 19 residues pruned to eliminate duplicates Z: 25 27.618 1.929 0.596 0.849 1.000 0.833 CB 1.358 25 residues pruned to eliminate duplicates Z: 21 29.320 2.054 0.985 0.875 0.950 0.850 CB 1.231 21 residues pruned to eliminate duplicates Z: 7 7.143 1.852 0.239 0.681 0.833 0.667 CB 1.292 8 residues pruned to eliminate duplicates Z: 7 4.983 1.698 0.053 0.509 1.000 0.333 CB 1.127 8 residues pruned to eliminate duplicates Z: 14 22.492 1.913 0.773 0.849 0.923 0.538 CB 1.477 14 residues pruned to eliminate duplicates 6 1.833 1.456 0.933 0.295 0.800 0.400 CB 0.458 ? Z: 9 2.021 1.404 0.707 0.760 0.750 0.750 CB 0.316 Z: 14 8.428 1.663 0.772 0.126 0.846 0.462 CB 1.498 14 residues pruned to eliminate duplicates Z: 6 2.676 1.384 0.311 0.643 0.600 0.600 N 0.962 Z: 6 3.423 1.133 0.816 0.525 0.800 0.800 CA 0.907 Z: 7 2.566 1.485 0.221 0.396 0.667 0.500 N 0.968 7 residues pruned to eliminate duplicates Z: 12 8.350 1.822 0.289 0.270 0.909 0.364 CB 1.532 Z: 9 2.378 1.486 0.382 0.340 0.625 0.500 CB 0.779 Z: 14 12.598 1.699 0.771 0.539 0.846 0.615 CA 1.321 15 residues pruned to eliminate duplicates Z: 21 19.115 1.716 0.726 0.739 0.900 0.650 CB 1.294 22 residues pruned to eliminate duplicates Z: 6 2.704 1.320 0.342 0.563 0.800 0.600 N 0.803 Z: 13 7.835 1.558 0.353 0.439 0.917 0.583 CB 1.246 Z: 19 16.954 1.900 0.747 0.473 0.944 0.500 CB 1.310 14 residues pruned to eliminate duplicates Z: 6 4.428 1.231 0.483 0.747 1.000 0.800 N 0.870 Z: 8 2.644 1.309 0.556 0.254 0.714 0.429 CB 0.911 Z: 9 8.612 1.555 0.496 0.745 0.875 0.500 CB 1.202 9 residues pruned to eliminate duplicates Z: 9 5.418 1.477 0.032 0.547 1.000 0.375 CB 1.200 Z: 9 4.732 1.694 0.687 0.661 0.750 0.750 CB 0.672 7 1.403 1.459 0.535 0.232 0.667 0.667 CB 0.524 ? Z: 6 3.612 1.758 0.225 0.445 0.600 0.600 CB 1.324 6 residues pruned to eliminate duplicates Z: 14 21.591 1.899 0.816 0.774 0.923 0.615 CA 1.477 13 residues pruned to eliminate duplicates Z: 6 4.425 1.431 0.336 0.608 1.000 0.400 N 0.934 Z: 6 4.338 1.441 0.265 0.513 1.000 0.400 CB 1.050 Z: 15 19.444 1.850 0.567 0.882 0.929 0.857 CA 1.397 15 residues pruned to eliminate duplicates Z: 12 15.405 1.679 0.763 0.717 1.000 0.545 CB 1.289 12 residues pruned to eliminate duplicates Z: 6 2.198 1.134 0.357 0.368 0.800 0.800 O 0.919 Z: 14 12.241 1.733 0.644 0.556 1.000 0.615 CA 1.128 14 residues pruned to eliminate duplicates Z: 9 6.864 1.724 0.516 0.500 0.875 0.625 CB 1.061 9 residues pruned to eliminate duplicates Z: 11 3.863 1.580 0.204 0.288 0.600 0.400 N 1.359 11 residues pruned to eliminate duplicates Z: 19 14.484 1.827 0.622 0.522 0.889 0.556 CB 1.268 19 residues pruned to eliminate duplicates Z: 28 15.502 1.845 0.621 0.449 0.815 0.444 CB 1.291 28 residues pruned to eliminate duplicates Z: 11 14.743 1.917 0.622 0.610 0.900 0.500 CA 1.501 12 residues pruned to eliminate duplicates Z: 20 8.264 1.744 0.379 0.404 0.789 0.474 CB 1.105 20 residues pruned to eliminate duplicates Z: 24 23.714 1.949 0.886 0.715 0.870 0.609 CB 1.272 24 residues pruned to eliminate duplicates Z: 17 8.781 1.693 0.432 0.395 0.750 0.500 CB 1.349 14 residues pruned to eliminate duplicates Z: 19 11.959 1.860 0.622 0.447 0.833 0.500 CB 1.183 20 residues pruned to eliminate duplicates Z: 6 3.431 1.543 -0.092 0.619 0.800 0.600 CA 1.222 6 residues pruned to eliminate duplicates Z: 17 6.964 1.575 0.518 0.265 0.750 0.375 CB 1.270 17 residues pruned to eliminate duplicates Z: 36 25.833 1.894 0.603 0.590 0.943 0.714 CB 1.399 43 residues pruned to eliminate duplicates Z: 10 10.888 1.690 0.498 0.852 0.889 0.556 CB 1.193 10 residues pruned to eliminate duplicates Z: 9 2.338 1.411 0.229 0.235 0.750 0.375 CB 0.865 Z: 7 8.214 1.883 0.500 0.389 1.000 0.333 CA 1.336 7 residues pruned to eliminate duplicates Z: 7 3.868 1.642 0.829 0.452 0.667 0.667 N 0.829 7 residues pruned to eliminate duplicates Z: 9 4.470 1.694 0.674 0.373 0.625 0.250 N 1.022 9 residues pruned to eliminate duplicates Z: 6 3.866 1.598 0.266 0.493 0.800 0.600 CB 1.075 Z: 8 6.074 1.703 0.523 0.638 0.857 0.714 CB 0.908 Z: 21 13.151 1.822 0.387 0.489 0.850 0.500 CB 1.384 21 residues pruned to eliminate duplicates Z: 13 7.252 1.744 0.071 0.454 0.917 0.667 CA 1.281 13 residues pruned to eliminate duplicates Z: 6 4.445 1.461 0.802 0.490 0.800 0.600 CB 0.953 Z: 57 28.242 1.886 0.710 0.539 0.893 0.696 CB 1.262 65 residues pruned to eliminate duplicates Z: 6 2.031 1.479 0.596 0.816 1.000 0.400 CB 0.292 Z: 8 4.414 1.654 0.529 0.365 0.714 0.571 CB 1.068 8 residues pruned to eliminate duplicates Z: 19 7.439 1.617 0.445 0.332 0.833 0.556 CB 1.082 19 residues pruned to eliminate duplicates Z: 39 23.708 1.865 0.729 0.510 0.921 0.553 CB 1.282 38 residues pruned to eliminate duplicates Z: 11 12.146 1.567 0.462 0.867 1.000 0.800 CB 1.226 10 residues pruned to eliminate duplicates Z: 6 2.292 1.737 -0.180 0.370 0.800 0.200 CB 1.035 Z: 8 2.911 1.599 0.327 0.240 0.714 0.571 CB 0.982 Z: 13 13.521 1.788 0.584 0.472 1.000 0.667 CB 1.417 17 residues pruned to eliminate duplicates Z: 8 2.265 1.158 0.298 0.250 0.857 0.143 O 0.886 Z: 6 2.213 1.659 -0.209 0.497 0.800 0.600 CB 0.945 6 residues pruned to eliminate duplicates 7 1.326 1.164 1.317 0.339 0.500 0.333 CB 0.479 ? Z: 12 8.638 1.609 0.559 0.543 0.909 0.727 CB 1.095 6 residues pruned to eliminate duplicates Z: 15 8.814 1.709 0.366 0.362 0.929 0.643 CB 1.262 15 residues pruned to eliminate duplicates Z: 14 7.510 1.612 0.280 0.441 0.846 0.308 CB 1.268 9 residues pruned to eliminate duplicates Z: 12 8.772 1.726 0.589 0.488 0.818 0.636 CB 1.193 13 residues pruned to eliminate duplicates Z: 19 24.923 1.917 0.799 0.909 1.000 0.778 CB 1.209 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 3.152 1.518 0.284 0.275 0.833 0.333 N 1.023 7 residues pruned to eliminate duplicates Z: 6 7.287 1.836 0.490 0.637 0.800 0.800 N 1.310 5 residues pruned to eliminate duplicates Z: 18 24.996 1.825 0.696 0.904 1.000 0.882 CA 1.395 18 residues pruned to eliminate duplicates Z: 11 5.462 1.677 0.675 0.246 0.700 0.600 CB 1.178 11 residues pruned to eliminate duplicates Z: 18 22.950 1.893 0.648 0.825 0.941 0.882 CA 1.430 18 residues pruned to eliminate duplicates Z: 18 24.782 1.881 0.612 0.837 1.000 0.941 CB 1.483 18 residues pruned to eliminate duplicates Z: 17 28.320 1.939 0.719 0.873 1.000 0.938 CA 1.547 17 residues pruned to eliminate duplicates Z: 19 19.037 1.825 0.591 0.751 0.944 0.667 CB 1.308 19 residues pruned to eliminate duplicates Z: 17 29.354 1.933 0.807 0.862 1.000 0.750 CB 1.543 17 residues pruned to eliminate duplicates Z: 19 24.664 1.838 0.896 0.784 0.944 0.556 CB 1.376 19 residues pruned to eliminate duplicates Z: 19 24.409 1.781 0.884 0.821 0.944 0.667 CB 1.374 18 residues pruned to eliminate duplicates Z: 10 14.501 1.731 0.649 0.835 0.889 0.778 CA 1.427 10 residues pruned to eliminate duplicates Z: 17 29.507 1.912 0.984 0.868 1.000 0.625 CB 1.422 19 residues pruned to eliminate duplicates Z: 18 27.613 1.829 0.763 0.930 1.000 1.000 CA 1.452 18 residues pruned to eliminate duplicates Z: 19 22.946 1.840 0.903 0.781 0.944 0.778 CB 1.277 19 residues pruned to eliminate duplicates Z: 30 21.344 1.796 0.723 0.642 0.862 0.552 CB 1.301 22 residues pruned to eliminate duplicates Z: 6 4.202 1.448 0.616 0.406 1.000 0.800 N 0.887 6 residues pruned to eliminate duplicates Z: 7 11.336 1.782 0.704 0.633 1.000 1.000 CA 1.345 7 residues pruned to eliminate duplicates Z: 6 5.350 1.502 1.184 0.419 0.800 0.800 N 0.993 6 residues pruned to eliminate duplicates Z: 9 5.488 1.550 0.709 0.425 0.875 0.625 CB 0.905 9 residues pruned to eliminate duplicates Z: 9 4.088 1.486 0.649 0.477 1.000 0.500 CB 0.604 9 residues pruned to eliminate duplicates Z: 12 4.015 1.508 0.356 0.358 0.636 0.091 CB 1.085 Z: 10 3.834 1.446 0.402 0.444 0.667 0.111 CB 1.002 7 residues pruned to eliminate duplicates Z: 6 4.900 1.358 0.431 0.453 1.000 0.400 O 1.183 6 residues pruned to eliminate duplicates Z: 16 7.103 1.668 0.407 0.341 0.733 0.333 CB 1.268 23 residues pruned to eliminate duplicates Z: 7 4.413 1.417 0.643 0.335 0.833 0.667 N 1.112 7 residues pruned to eliminate duplicates Z: 17 6.461 1.561 0.606 0.439 0.750 0.500 CB 0.915 17 residues pruned to eliminate duplicates Z: 9 4.372 1.646 0.199 0.363 0.875 0.375 CA 1.037 9 residues pruned to eliminate duplicates Z: 12 6.916 1.635 0.448 0.430 0.909 0.727 CB 1.041 12 residues pruned to eliminate duplicates Z: 6 6.039 1.801 0.811 0.431 0.800 0.800 CB 1.113 6 residues pruned to eliminate duplicates Z: 6 2.218 1.499 0.773 0.438 0.800 0.600 CB 0.498 6 residues pruned to eliminate duplicates Z: 11 10.529 1.854 0.528 0.518 1.000 0.600 CB 1.154 11 residues pruned to eliminate duplicates Z: 14 12.883 1.814 0.545 0.508 0.846 0.615 CA 1.495 14 residues pruned to eliminate duplicates Z: 6 3.626 1.541 0.716 0.371 1.000 0.600 N 0.703 6 residues pruned to eliminate duplicates Z: 15 12.051 1.765 0.551 0.431 1.000 0.500 CB 1.263 21 residues pruned to eliminate duplicates 6 1.783 1.357 0.199 0.411 0.800 0.600 CB 0.672 ? Z: 7 6.558 1.556 0.543 0.488 1.000 0.500 CB 1.128 8 residues pruned to eliminate duplicates Z: 15 12.510 1.762 0.628 0.538 0.786 0.714 CA 1.429 15 residues pruned to eliminate duplicates Z: 14 12.953 1.788 0.664 0.422 0.923 0.308 CA 1.419 14 residues pruned to eliminate duplicates Z: 9 9.906 1.937 0.318 0.566 0.875 0.500 CB 1.470 9 residues pruned to eliminate duplicates Z: 9 11.141 1.938 0.421 0.593 0.875 0.375 CB 1.495 9 residues pruned to eliminate duplicates Z: 11 10.115 1.835 0.501 0.520 0.900 0.600 CB 1.265 11 residues pruned to eliminate duplicates Z: 18 10.421 1.746 0.618 0.456 0.824 0.588 CB 1.137 18 residues pruned to eliminate duplicates Z: 14 9.214 1.805 0.389 0.421 0.923 0.308 CB 1.200 14 residues pruned to eliminate duplicates Z: 18 8.126 1.736 0.620 0.382 0.824 0.412 CB 0.965 18 residues pruned to eliminate duplicates Z: 33 21.390 1.879 0.725 0.466 0.938 0.531 CB 1.288 45 residues pruned to eliminate duplicates Z: 16 6.587 1.746 0.425 0.417 0.867 0.400 CB 0.860 16 residues pruned to eliminate duplicates Z: 32 22.893 1.860 0.764 0.521 0.968 0.613 CB 1.269 32 residues pruned to eliminate duplicates Z: 38 19.579 1.842 0.672 0.455 0.892 0.568 CB 1.227 51 residues pruned to eliminate duplicates Z: 12 5.156 1.704 0.842 0.311 0.818 0.455 CB 0.747 12 residues pruned to eliminate duplicates Z: 32 25.515 1.887 0.718 0.526 0.968 0.581 CA 1.424 32 residues pruned to eliminate duplicates Z: 19 11.446 1.667 0.499 0.494 0.889 0.500 CB 1.223 19 residues pruned to eliminate duplicates Z: 32 24.998 1.867 0.825 0.501 1.000 0.581 CB 1.316 32 residues pruned to eliminate duplicates Z: 17 13.686 1.731 0.922 0.534 0.875 0.500 CB 1.137 17 residues pruned to eliminate duplicates Z: 16 17.452 1.931 0.911 0.440 0.933 0.533 CA 1.392 16 residues pruned to eliminate duplicates Z: 17 19.425 1.877 0.882 0.487 1.000 0.625 CA 1.393 17 residues pruned to eliminate duplicates Z: 19 17.690 1.883 0.896 0.420 0.944 0.500 CB 1.344 19 residues pruned to eliminate duplicates Z: 14 20.408 2.039 0.715 0.593 1.000 0.615 CB 1.481 14 residues pruned to eliminate duplicates Z: 17 17.046 1.986 0.758 0.486 0.875 0.562 CB 1.415 17 residues pruned to eliminate duplicates Z: 52 30.665 1.927 0.630 0.564 0.941 0.471 CB 1.365 97 residues pruned to eliminate duplicates Z: 17 17.680 1.992 0.761 0.481 0.875 0.438 CB 1.467 17 residues pruned to eliminate duplicates Z: 15 18.234 1.992 0.730 0.522 1.000 0.714 CA 1.383 15 residues pruned to eliminate duplicates Z: 17 17.260 1.976 0.720 0.447 0.938 0.500 CB 1.430 17 residues pruned to eliminate duplicates Z: 16 15.896 1.962 0.743 0.404 0.867 0.533 CA 1.532 16 residues pruned to eliminate duplicates Z: 19 16.943 1.900 0.707 0.441 0.944 0.333 CB 1.385 19 residues pruned to eliminate duplicates Z: 18 13.576 1.908 0.565 0.412 0.882 0.588 CB 1.370 18 residues pruned to eliminate duplicates Z: 30 23.738 1.983 0.673 0.522 0.862 0.621 CA 1.508 30 residues pruned to eliminate duplicates Z: 18 13.061 1.911 0.494 0.392 0.824 0.529 CA 1.511 18 residues pruned to eliminate duplicates 6 1.970 1.589 -0.092 0.245 0.800 0.200 CB 1.025 ? Z: 17 11.926 1.915 0.428 0.333 0.875 0.438 CA 1.496 17 residues pruned to eliminate duplicates Z: 36 22.691 1.893 0.597 0.552 0.886 0.686 CB 1.361 36 residues pruned to eliminate duplicates Z: 47 26.060 1.942 0.608 0.525 0.848 0.587 CB 1.416 47 residues pruned to eliminate duplicates Z: 33 18.613 1.763 0.510 0.578 0.844 0.625 CB 1.358 39 residues pruned to eliminate duplicates Z: 32 20.749 1.832 0.621 0.625 0.806 0.677 CB 1.383 32 residues pruned to eliminate duplicates Z: 43 24.392 1.890 0.532 0.538 0.905 0.643 CB 1.384 43 residues pruned to eliminate duplicates Z: 22 22.571 1.907 0.689 0.635 0.905 0.810 CA 1.490 22 residues pruned to eliminate duplicates Z: 43 23.423 1.904 0.544 0.589 0.857 0.643 CB 1.318 43 residues pruned to eliminate duplicates Z: 43 26.160 1.905 0.597 0.577 0.905 0.619 CB 1.362 43 residues pruned to eliminate duplicates Z: 26 23.248 1.871 0.779 0.702 0.920 0.760 CA 1.264 26 residues pruned to eliminate duplicates Z: 27 17.837 1.747 0.698 0.592 0.846 0.538 CA 1.276 27 residues pruned to eliminate duplicates Z: 32 21.065 1.951 0.537 0.550 0.903 0.581 CB 1.331 32 residues pruned to eliminate duplicates Z: 42 24.896 1.918 0.653 0.559 0.902 0.610 CB 1.283 42 residues pruned to eliminate duplicates Z: 37 25.621 1.879 0.630 0.586 0.944 0.583 CB 1.359 37 residues pruned to eliminate duplicates Z: 36 24.064 1.861 0.624 0.624 0.914 0.657 CB 1.309 36 residues pruned to eliminate duplicates Z: 44 25.032 1.914 0.586 0.572 0.884 0.651 CB 1.327 44 residues pruned to eliminate duplicates Z: 37 23.355 1.882 0.697 0.563 0.889 0.611 CB 1.290 37 residues pruned to eliminate duplicates Z: 58 31.036 1.910 0.689 0.567 0.912 0.649 CB 1.309 58 residues pruned to eliminate duplicates Z: 41 26.626 1.932 0.569 0.582 0.950 0.650 CB 1.351 41 residues pruned to eliminate duplicates Z: 41 27.270 1.936 0.626 0.588 0.900 0.600 CB 1.399 41 residues pruned to eliminate duplicates Z: 33 19.660 1.809 0.765 0.461 0.875 0.469 CB 1.295 33 residues pruned to eliminate duplicates Z: 45 26.996 1.896 0.629 0.580 0.909 0.545 CB 1.341 43 residues pruned to eliminate duplicates Z: 7 4.603 1.481 0.755 0.414 0.667 0.333 C 1.186 7 residues pruned to eliminate duplicates Z: 41 28.266 1.941 0.690 0.564 0.950 0.675 CB 1.348 41 residues pruned to eliminate duplicates Z: 42 26.902 1.927 0.654 0.567 0.902 0.659 CB 1.370 42 residues pruned to eliminate duplicates Z: 20 11.537 1.842 0.641 0.411 0.789 0.632 CB 1.218 20 residues pruned to eliminate duplicates Z: 12 9.269 1.872 0.830 0.405 0.818 0.455 CB 1.101 12 residues pruned to eliminate duplicates Z: 11 11.380 1.569 0.402 0.872 1.000 0.600 CB 1.192 11 residues pruned to eliminate duplicates Z: 8 10.408 1.753 0.288 0.866 1.000 0.714 CA 1.276 8 residues pruned to eliminate duplicates Z: 9 9.793 1.752 0.466 0.593 0.875 0.625 CB 1.410 9 residues pruned to eliminate duplicates Z: 10 13.158 1.714 0.579 0.855 0.889 0.889 CB 1.345 10 residues pruned to eliminate duplicates Z: 8 13.661 1.798 0.606 0.720 1.000 0.571 CB 1.466 8 residues pruned to eliminate duplicates Z: 13 10.529 1.552 0.549 0.647 0.917 0.583 CB 1.202 13 residues pruned to eliminate duplicates Z: 11 13.062 1.603 0.446 0.874 1.000 0.600 CB 1.298 11 residues pruned to eliminate duplicates Z: 10 14.326 1.701 0.528 0.865 1.000 0.667 CB 1.346 11 residues pruned to eliminate duplicates Z: 6 3.361 1.325 0.824 0.310 1.000 0.200 CA 0.768 6 residues pruned to eliminate duplicates Z: 21 12.307 1.790 0.518 0.437 0.900 0.650 CB 1.202 21 residues pruned to eliminate duplicates Z: 17 11.463 1.851 0.672 0.447 0.812 0.562 CB 1.203 17 residues pruned to eliminate duplicates Z: 16 11.323 1.781 0.546 0.517 0.867 0.600 CB 1.204 15 residues pruned to eliminate duplicates Z: 9 3.442 1.463 0.801 0.194 0.625 0.250 CB 1.065 9 residues pruned to eliminate duplicates Z: 28 20.680 1.885 0.597 0.570 0.963 0.630 CB 1.284 28 residues pruned to eliminate duplicates Z: 6 4.378 1.597 0.225 0.387 1.000 0.400 N 1.128 6 residues pruned to eliminate duplicates Z: 17 12.554 1.752 0.724 0.490 0.875 0.562 CB 1.199 18 residues pruned to eliminate duplicates Z: 17 29.448 2.015 0.792 0.753 1.000 0.875 CB 1.627 18 residues pruned to eliminate duplicates Z: 17 19.435 1.872 0.689 0.749 0.938 0.938 CA 1.312 17 residues pruned to eliminate duplicates Z: 18 16.476 1.884 0.588 0.634 0.941 0.706 CB 1.251 18 residues pruned to eliminate duplicates Z: 27 29.670 1.989 0.754 0.717 0.962 0.769 CB 1.425 27 residues pruned to eliminate duplicates Z: 13 24.515 1.990 1.016 0.696 0.917 0.750 CA 1.608 13 residues pruned to eliminate duplicates Z: 17 24.247 2.023 0.651 0.715 0.938 0.812 CB 1.593 17 residues pruned to eliminate duplicates Z: 17 22.852 2.037 0.869 0.689 0.875 0.750 CB 1.442 17 residues pruned to eliminate duplicates Z: 27 32.331 2.003 0.777 0.732 0.962 0.808 CB 1.504 27 residues pruned to eliminate duplicates Z: 14 27.833 1.936 0.949 0.869 1.000 0.692 CA 1.494 14 residues pruned to eliminate duplicates Z: 27 31.871 1.996 0.884 0.690 0.923 0.731 CB 1.514 27 residues pruned to eliminate duplicates Z: 30 25.517 1.909 0.725 0.673 0.897 0.759 CB 1.368 30 residues pruned to eliminate duplicates Z: 28 30.260 1.994 0.772 0.686 0.963 0.815 CB 1.443 28 residues pruned to eliminate duplicates Z: 30 26.070 1.915 0.735 0.665 0.897 0.586 CB 1.395 30 residues pruned to eliminate duplicates Z: 29 23.978 1.907 0.748 0.659 0.857 0.607 CA 1.369 29 residues pruned to eliminate duplicates Z: 17 26.415 1.971 0.809 0.777 0.938 0.750 CA 1.547 17 residues pruned to eliminate duplicates Z: 29 23.281 1.904 0.543 0.693 0.893 0.750 CB 1.406 29 residues pruned to eliminate duplicates Z: 35 18.567 1.827 0.585 0.467 0.882 0.559 CB 1.289 35 residues pruned to eliminate duplicates Z: 15 9.764 1.780 0.408 0.402 0.857 0.571 CB 1.347 15 residues pruned to eliminate duplicates Z: 15 11.357 1.738 0.510 0.448 0.929 0.643 CB 1.314 15 residues pruned to eliminate duplicates Z: 6 3.508 1.398 0.697 0.243 0.800 0.600 CA 1.112 6 residues pruned to eliminate duplicates Z: 43 24.946 1.891 0.580 0.551 0.881 0.667 CB 1.392 43 residues pruned to eliminate duplicates Z: 28 21.368 1.881 0.716 0.500 0.889 0.593 CB 1.434 28 residues pruned to eliminate duplicates Z: 7 2.145 1.380 0.300 0.408 0.667 0.667 N 0.807 Z: 6 3.341 1.292 0.530 0.476 0.800 0.800 N 0.968 5 residues pruned to eliminate duplicates Z: 6 6.388 1.575 1.260 0.334 1.000 0.600 CA 0.962 6 residues pruned to eliminate duplicates Z: 14 13.485 1.857 0.331 0.703 0.923 0.769 CA 1.363 14 residues pruned to eliminate duplicates Z: 15 13.437 1.860 0.218 0.698 1.000 0.786 CB 1.324 15 residues pruned to eliminate duplicates Z: 15 17.061 1.894 0.436 0.681 1.000 0.714 CB 1.420 15 residues pruned to eliminate duplicates Z: 7 5.951 1.524 0.461 0.613 0.833 0.500 CA 1.177 7 residues pruned to eliminate duplicates Z: 18 7.507 1.634 0.628 0.436 0.765 0.412 CB 0.956 18 residues pruned to eliminate duplicates Z: 15 15.963 1.848 0.555 0.619 1.000 0.714 CA 1.327 15 residues pruned to eliminate duplicates Z: 17 17.185 1.762 0.654 0.614 1.000 0.812 CB 1.324 17 residues pruned to eliminate duplicates Z: 7 8.751 1.920 0.275 0.576 1.000 0.500 N 1.355 7 residues pruned to eliminate duplicates Z: 16 7.164 1.812 0.304 0.347 0.667 0.467 CB 1.387 16 residues pruned to eliminate duplicates Z: 12 11.635 1.876 0.382 0.454 0.909 0.545 CA 1.561 12 residues pruned to eliminate duplicates Z: 22 10.464 1.697 0.411 0.383 0.857 0.571 CB 1.260 15 residues pruned to eliminate duplicates Z: 6 2.307 1.668 0.615 0.226 0.600 0.000 CA 0.878 Z: 8 4.808 1.357 0.465 0.510 1.000 0.857 CA 0.905 8 residues pruned to eliminate duplicates Z: 15 10.736 1.854 0.522 0.366 0.857 0.357 CB 1.369 15 residues pruned to eliminate duplicates Z: 14 16.863 2.013 0.755 0.474 0.923 0.462 CB 1.472 14 residues pruned to eliminate duplicates Z: 17 16.195 2.011 0.629 0.438 0.938 0.438 CB 1.405 24 residues pruned to eliminate duplicates Z: 6 9.135 1.756 0.880 0.682 1.000 0.600 CA 1.047 6 residues pruned to eliminate duplicates Z: 40 26.134 1.961 0.674 0.456 0.923 0.564 CB 1.445 40 residues pruned to eliminate duplicates Z: 8 9.175 1.863 0.807 0.449 0.857 0.143 CA 1.267 8 residues pruned to eliminate duplicates Z: 39 24.253 1.937 0.646 0.447 0.868 0.526 CB 1.500 39 residues pruned to eliminate duplicates Z: 39 31.076 1.979 0.726 0.467 0.974 0.579 CB 1.567 41 residues pruned to eliminate duplicates Z: 6 7.693 1.775 1.014 0.432 1.000 0.600 N 1.033 6 residues pruned to eliminate duplicates Z: 46 29.354 1.978 0.682 0.454 0.911 0.511 CB 1.513 46 residues pruned to eliminate duplicates Z: 39 25.767 1.997 0.764 0.428 0.868 0.553 CB 1.473 39 residues pruned to eliminate duplicates Z: 38 24.722 1.981 0.697 0.406 0.838 0.622 CB 1.593 38 residues pruned to eliminate duplicates Z: 69 39.999 1.959 0.854 0.549 0.897 0.574 CB 1.419 114 residues pruned to eliminate duplicates Z: 29 22.440 1.946 0.867 0.472 0.786 0.607 CA 1.529 Z: 6 3.301 1.705 0.560 0.255 0.800 0.400 CA 0.919 5 residues pruned to eliminate duplicates Z: 7 5.492 1.605 0.626 0.395 0.833 0.333 CA 1.153 7 residues pruned to eliminate duplicates Z: 28 23.862 1.987 0.802 0.459 0.852 0.593 CB 1.569 29 residues pruned to eliminate duplicates Z: 6 4.706 1.799 0.545 0.285 0.800 0.400 CB 1.206 6 residues pruned to eliminate duplicates Z: 24 16.462 1.952 0.534 0.407 0.826 0.565 CB 1.529 24 residues pruned to eliminate duplicates Z: 18 15.697 2.005 0.566 0.459 0.824 0.412 CA 1.535 18 residues pruned to eliminate duplicates Z: 22 15.040 1.977 0.510 0.403 0.810 0.667 CB 1.504 22 residues pruned to eliminate duplicates Z: 18 17.400 1.985 0.780 0.399 0.824 0.588 CB 1.614 18 residues pruned to eliminate duplicates Z: 20 12.381 2.005 0.500 0.318 0.789 0.474 CB 1.462 20 residues pruned to eliminate duplicates Z: 17 13.895 2.023 0.634 0.364 0.812 0.375 CB 1.497 17 residues pruned to eliminate duplicates Z: 16 12.061 1.979 0.422 0.468 0.800 0.533 CA 1.429 16 residues pruned to eliminate duplicates Z: 27 17.546 1.941 0.741 0.381 0.846 0.423 CB 1.366 27 residues pruned to eliminate duplicates Z: 30 21.007 1.965 0.744 0.450 0.793 0.517 CB 1.510 30 residues pruned to eliminate duplicates Z: 29 23.913 2.021 0.730 0.485 0.821 0.500 CB 1.597 29 residues pruned to eliminate duplicates Z: 16 17.194 1.921 0.881 0.458 0.867 0.600 CB 1.479 16 residues pruned to eliminate duplicates Z: 6 6.467 1.642 0.854 0.436 1.000 0.600 CB 1.015 6 residues pruned to eliminate duplicates Z: 16 22.108 1.990 0.960 0.527 0.933 0.667 CB 1.526 16 residues pruned to eliminate duplicates Z: 6 7.211 1.571 0.671 0.494 1.000 0.400 N 1.235 Z: 6 3.914 1.740 0.560 0.166 0.800 0.600 CA 1.210 4 residues pruned to eliminate duplicates Z: 6 5.537 1.547 0.594 0.319 1.000 0.600 CA 1.226 5 residues pruned to eliminate duplicates Z: 6 7.244 1.828 1.046 0.303 1.000 0.800 CA 1.079 5 residues pruned to eliminate duplicates Z: 10 10.757 1.748 0.354 0.674 1.000 0.333 CB 1.291 Z: 9 7.522 1.815 0.470 0.566 0.625 0.500 CB 1.496 10 residues pruned to eliminate duplicates Z: 7 7.014 1.730 0.473 0.650 0.833 0.167 CA 1.172 7 residues pruned to eliminate duplicates Z: 59 26.295 1.894 0.535 0.588 0.862 0.586 CB 1.266 54 residues pruned to eliminate duplicates Z: 10 5.984 1.337 0.727 0.635 0.889 0.444 CA 0.857 10 residues pruned to eliminate duplicates Z: 33 17.192 1.874 0.597 0.442 0.844 0.562 CB 1.278 33 residues pruned to eliminate duplicates Z: 16 7.806 1.632 0.397 0.355 0.867 0.467 CB 1.193 16 residues pruned to eliminate duplicates Z: 13 7.663 1.793 0.615 0.454 0.667 0.333 CB 1.201 13 residues pruned to eliminate duplicates Z: 33 19.404 1.887 0.665 0.527 0.875 0.562 CB 1.216 33 residues pruned to eliminate duplicates Z: 25 22.501 1.935 0.653 0.769 0.833 0.750 CB 1.357 25 residues pruned to eliminate duplicates Z: 34 30.033 1.963 0.617 0.719 0.939 0.697 CB 1.439 34 residues pruned to eliminate duplicates Z: 33 28.879 1.999 0.647 0.669 0.938 0.656 CB 1.415 33 residues pruned to eliminate duplicates Z: 34 23.683 1.958 0.573 0.637 0.879 0.606 CB 1.339 34 residues pruned to eliminate duplicates Z: 21 13.534 1.840 0.624 0.427 0.850 0.400 CB 1.286 21 residues pruned to eliminate duplicates Z: 31 20.955 1.919 0.655 0.508 0.900 0.500 CB 1.327 31 residues pruned to eliminate duplicates Z: 23 27.876 2.007 0.767 0.825 0.955 0.682 CB 1.325 23 residues pruned to eliminate duplicates Z: 25 28.696 2.017 0.850 0.739 0.958 0.625 CB 1.322 25 residues pruned to eliminate duplicates Z: 32 27.938 2.013 0.790 0.697 0.935 0.710 CB 1.243 32 residues pruned to eliminate duplicates Z: 46 33.125 1.948 0.808 0.624 0.911 0.622 CB 1.369 48 residues pruned to eliminate duplicates Z: 24 27.971 1.998 0.759 0.850 0.957 0.652 CB 1.286 24 residues pruned to eliminate duplicates Z: 26 20.481 1.970 0.701 0.620 0.840 0.520 CB 1.299 26 residues pruned to eliminate duplicates Z: 34 28.397 1.941 0.716 0.655 0.970 0.455 CB 1.325 34 residues pruned to eliminate duplicates Z: 32 24.922 1.939 0.526 0.644 0.935 0.581 CB 1.413 32 residues pruned to eliminate duplicates Z: 45 30.629 1.993 0.694 0.616 0.932 0.591 CB 1.314 45 residues pruned to eliminate duplicates Z: 33 25.521 1.954 0.660 0.655 0.906 0.531 CB 1.329 33 residues pruned to eliminate duplicates Z: 32 28.001 2.001 0.647 0.678 0.935 0.548 CB 1.385 32 residues pruned to eliminate duplicates Z: 45 28.357 1.951 0.768 0.560 0.886 0.636 CB 1.319 45 residues pruned to eliminate duplicates Z: 24 28.128 2.008 0.840 0.718 0.913 0.739 CB 1.428 24 residues pruned to eliminate duplicates Z: 25 26.095 1.989 0.784 0.691 0.917 0.667 CB 1.375 25 residues pruned to eliminate duplicates Z: 33 29.844 2.007 0.714 0.682 0.938 0.625 CB 1.383 33 residues pruned to eliminate duplicates Z: 48 24.888 1.869 0.685 0.566 0.915 0.596 CB 1.182 48 residues pruned to eliminate duplicates Z: 7 5.048 1.713 0.508 0.639 0.667 0.167 CB 1.050 6 residues pruned to eliminate duplicates Z: 9 8.166 1.758 0.569 0.809 0.625 0.375 CB 1.280 9 residues pruned to eliminate duplicates Z: 9 7.326 1.739 0.785 0.675 0.875 0.375 CB 0.811 9 residues pruned to eliminate duplicates Z: 7 5.735 1.786 0.561 0.616 1.000 0.500 CB 0.752 7 residues pruned to eliminate duplicates Z: 9 5.961 1.765 0.467 0.555 0.750 0.500 CB 1.028 9 residues pruned to eliminate duplicates Z: 17 9.751 1.695 0.548 0.461 0.812 0.500 CB 1.191 8 residues pruned to eliminate duplicates Z: 9 6.820 1.664 0.729 0.724 0.625 0.375 CB 1.095 9 residues pruned to eliminate duplicates Z: 23 22.538 1.860 0.709 0.733 0.955 0.682 CB 1.285 9 residues pruned to eliminate duplicates Z: 21 19.578 1.855 0.416 0.855 0.950 0.750 CB 1.295 21 residues pruned to eliminate duplicates Z: 9 8.009 1.818 0.295 0.503 1.000 0.375 CB 1.199 9 residues pruned to eliminate duplicates Z: 50 33.910 1.914 0.738 0.611 0.939 0.694 CB 1.397 41 residues pruned to eliminate duplicates Z: 19 27.128 1.972 0.771 0.887 0.944 0.722 CB 1.399 19 residues pruned to eliminate duplicates Z: 24 26.628 1.953 0.715 0.747 1.000 0.565 CB 1.330 24 residues pruned to eliminate duplicates Z: 23 26.294 1.941 0.670 0.761 1.000 0.591 CB 1.371 23 residues pruned to eliminate duplicates Z: 30 19.691 1.797 0.770 0.614 0.862 0.414 CB 1.198 30 residues pruned to eliminate duplicates Z: 28 21.659 1.907 0.827 0.651 0.815 0.519 CB 1.276 28 residues pruned to eliminate duplicates Z: 22 26.051 1.908 0.979 0.821 0.857 0.524 CB 1.329 22 residues pruned to eliminate duplicates Z: 22 26.623 1.940 0.890 0.754 1.000 0.524 CB 1.263 22 residues pruned to eliminate duplicates Z: 27 22.589 1.878 0.751 0.644 0.923 0.462 CB 1.276 27 residues pruned to eliminate duplicates Z: 27 19.721 1.808 0.890 0.623 0.846 0.308 CB 1.191 27 residues pruned to eliminate duplicates Z: 18 25.987 1.971 1.048 0.854 1.000 0.471 CB 1.153 18 residues pruned to eliminate duplicates Z: 33 23.815 1.928 0.837 0.601 0.938 0.438 CB 1.152 33 residues pruned to eliminate duplicates Z: 23 24.394 1.920 1.059 0.752 0.909 0.364 CB 1.156 23 residues pruned to eliminate duplicates Z: 24 22.849 1.919 1.002 0.710 0.870 0.609 CB 1.179 24 residues pruned to eliminate duplicates Z: 26 25.011 1.891 1.048 0.732 0.920 0.520 CB 1.139 26 residues pruned to eliminate duplicates 363 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 6 D: 29 E: 7 F: 16 G: 11 H: 27 I: 15 J: 8 K: 22 L: 11 M: 45 N: 77 O: 69 P: 6 CC for partial structure against native data = 32.90 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.444, Connect. = 0.741 for dens.mod. cycle 1 = 0.300, Contrast = 0.515, Connect. = 0.763 for dens.mod. cycle 2 = 0.300, Contrast = 0.601, Connect. = 0.784 for dens.mod. cycle 3 = 0.300, Contrast = 0.611, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.619, Connect. = 0.787 for dens.mod. cycle 5 = 0.300, Contrast = 0.623, Connect. = 0.789 for dens.mod. cycle 6 = 0.300, Contrast = 0.626, Connect. = 0.790 for dens.mod. cycle 7 = 0.300, Contrast = 0.628, Connect. = 0.791 for dens.mod. cycle 8 = 0.300, Contrast = 0.629, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.630, Connect. = 0.793 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1848 peaks > 0.5 sigma used to seed fragment search Space for about 647 unique residues taking solvent into account 495 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 31.355 2.012 0.815 0.898 0.952 0.905 CB 1.407 B: 17 22.575 1.891 0.724 0.841 0.938 0.750 CB 1.377 C: 22 30.454 1.997 0.755 0.854 1.000 0.857 CB 1.400 22 residues pruned to eliminate duplicates D: 13 24.422 2.115 0.558 0.893 1.000 0.917 CA 1.536 14 residues pruned to eliminate duplicates E: 15 21.458 1.875 0.754 0.824 0.929 0.857 CA 1.419 14 residues pruned to eliminate duplicates F: 16 11.687 1.749 0.479 0.432 0.933 0.533 CB 1.340 G: 20 33.052 2.052 0.964 0.839 1.000 0.947 CB 1.405 20 residues pruned to eliminate duplicates H: 21 28.278 1.936 0.933 0.892 0.950 0.800 CB 1.278 I: 17 17.011 1.997 0.671 0.512 0.812 0.812 CA 1.551 J: 20 25.191 1.962 0.878 0.857 0.895 0.737 CB 1.291 20 residues pruned to eliminate duplicates K: 16 21.655 1.851 0.813 0.827 0.933 0.800 CB 1.346 17 residues pruned to eliminate duplicates L: 28 22.689 1.923 0.666 0.487 0.889 0.519 CB 1.553 17 residues pruned to eliminate duplicates M: 15 19.323 2.020 0.772 0.534 0.929 0.571 CA 1.503 N: 19 14.368 1.949 0.595 0.419 0.778 0.500 CB 1.524 19 residues pruned to eliminate duplicates O: 22 32.245 2.017 0.784 0.836 1.000 0.667 CB 1.463 22 residues pruned to eliminate duplicates P: 22 24.102 1.957 0.767 0.881 0.857 0.667 CB 1.284 22 residues pruned to eliminate duplicates Q: 12 18.579 2.003 0.631 0.560 1.000 0.636 CB 1.618 13 residues pruned to eliminate duplicates R: 8 8.196 1.872 0.329 0.710 0.714 0.571 O 1.440 S: 18 16.377 1.772 0.323 0.917 1.000 1.000 CA 1.196 T: 14 20.933 1.962 0.622 0.852 0.923 0.769 CB 1.462 14 residues pruned to eliminate duplicates U: 18 17.457 1.685 0.610 0.896 0.882 0.647 CA 1.267 18 residues pruned to eliminate duplicates V: 13 13.844 1.927 0.514 0.497 0.917 0.667 N 1.499 W: 11 5.957 1.746 0.334 0.421 0.800 0.500 CB 1.098 X: 22 28.874 2.005 0.717 0.871 1.000 0.905 CB 1.335 22 residues pruned to eliminate duplicates Y: 13 15.899 1.971 0.744 0.511 0.917 0.583 CB 1.440 15 residues pruned to eliminate duplicates Z: 16 26.454 1.926 0.884 0.872 0.933 0.933 CB 1.470 16 residues pruned to eliminate duplicates Z: 16 22.861 1.898 0.725 0.791 0.933 0.867 N 1.496 Z: 13 28.509 2.081 0.842 0.859 1.000 0.667 CB 1.580 13 residues pruned to eliminate duplicates Z: 19 19.863 1.706 0.553 0.923 1.000 0.889 CA 1.242 17 residues pruned to eliminate duplicates Z: 19 14.386 1.960 0.600 0.373 0.889 0.556 CB 1.394 15 residues pruned to eliminate duplicates Z: 27 19.158 1.886 0.595 0.477 0.885 0.500 CB 1.445 23 residues pruned to eliminate duplicates Z: 11 12.061 1.878 0.719 0.515 0.800 0.700 CB 1.455 11 residues pruned to eliminate duplicates Z: 21 16.659 1.847 0.188 0.937 0.950 0.850 CB 1.244 21 residues pruned to eliminate duplicates Z: 24 26.123 1.913 0.622 0.803 1.000 0.565 CB 1.347 24 residues pruned to eliminate duplicates Z: 15 20.412 1.816 0.583 0.895 1.000 0.857 CA 1.361 16 residues pruned to eliminate duplicates Z: 18 19.666 1.804 0.872 0.498 0.941 0.471 CA 1.504 16 residues pruned to eliminate duplicates Z: 8 11.398 2.133 0.434 0.821 0.714 0.714 CB 1.493 8 residues pruned to eliminate duplicates Z: 12 6.674 1.784 0.287 0.427 0.818 0.455 CB 1.156 11 residues pruned to eliminate duplicates Z: 12 11.277 1.611 0.414 0.846 0.909 0.727 CB 1.220 Z: 14 21.215 2.003 0.524 0.866 1.000 0.846 CA 1.411 14 residues pruned to eliminate duplicates Z: 9 7.540 1.788 0.518 0.717 0.625 0.500 CA 1.291 Z: 10 16.431 1.800 0.463 0.863 1.000 0.889 CB 1.527 12 residues pruned to eliminate duplicates Z: 22 29.113 1.994 0.574 0.848 1.000 0.857 CB 1.502 22 residues pruned to eliminate duplicates Z: 21 21.081 1.868 0.452 0.870 1.000 0.750 CB 1.269 21 residues pruned to eliminate duplicates Z: 35 29.703 1.921 0.660 0.702 0.941 0.676 CB 1.413 30 residues pruned to eliminate duplicates Z: 11 13.961 1.860 0.631 0.562 0.900 0.700 O 1.523 Z: 36 19.529 1.827 0.571 0.451 0.857 0.457 CB 1.411 34 residues pruned to eliminate duplicates Z: 19 21.239 1.872 0.543 0.891 0.889 0.778 CB 1.401 19 residues pruned to eliminate duplicates Z: 13 17.456 1.950 0.934 0.536 0.917 0.583 CB 1.407 13 residues pruned to eliminate duplicates Z: 11 9.780 1.868 0.352 0.435 0.900 0.700 CB 1.455 11 residues pruned to eliminate duplicates Z: 16 22.696 1.853 0.646 0.856 0.933 0.867 CA 1.519 16 residues pruned to eliminate duplicates Z: 13 23.676 1.981 0.596 0.905 1.000 0.917 CA 1.539 13 residues pruned to eliminate duplicates Z: 20 30.067 2.014 1.082 0.899 0.947 0.842 CB 1.241 20 residues pruned to eliminate duplicates Z: 16 12.989 1.795 0.673 0.464 0.800 0.467 CA 1.448 16 residues pruned to eliminate duplicates Z: 12 10.308 1.884 0.407 0.502 0.909 0.545 CB 1.288 12 residues pruned to eliminate duplicates Z: 11 6.368 1.788 0.847 0.411 0.700 0.500 CB 0.956 Z: 10 4.250 1.657 0.551 0.418 0.667 0.444 CB 0.901 Z: 18 22.857 1.823 0.777 0.873 1.000 0.824 CA 1.247 18 residues pruned to eliminate duplicates Z: 12 16.316 1.684 0.518 0.894 1.000 0.909 CA 1.380 10 residues pruned to eliminate duplicates Z: 27 19.730 1.863 0.583 0.538 0.885 0.538 CA 1.429 27 residues pruned to eliminate duplicates Z: 13 11.749 1.886 0.553 0.529 0.833 0.583 CB 1.350 13 residues pruned to eliminate duplicates Z: 12 11.191 1.796 0.353 0.848 0.909 0.727 CB 1.133 12 residues pruned to eliminate duplicates Z: 17 17.801 1.929 0.594 0.553 0.875 0.688 CB 1.571 17 residues pruned to eliminate duplicates Z: 20 23.807 1.996 0.490 0.842 0.947 0.789 CB 1.445 20 residues pruned to eliminate duplicates Z: 14 23.035 1.932 0.794 0.846 1.000 0.846 CA 1.370 14 residues pruned to eliminate duplicates Z: 17 16.338 2.007 0.749 0.430 0.875 0.625 CB 1.429 20 residues pruned to eliminate duplicates Z: 20 26.458 2.008 0.504 0.868 1.000 0.895 CB 1.469 20 residues pruned to eliminate duplicates Z: 10 6.634 1.870 0.416 0.508 0.667 0.444 CB 1.243 11 residues pruned to eliminate duplicates Z: 16 19.941 1.744 0.738 0.834 1.000 0.800 CA 1.274 16 residues pruned to eliminate duplicates Z: 19 27.577 1.900 0.908 0.899 1.000 0.556 CB 1.282 19 residues pruned to eliminate duplicates Z: 12 12.777 1.935 0.526 0.559 0.909 0.545 CB 1.355 12 residues pruned to eliminate duplicates Z: 42 28.299 1.931 0.682 0.556 0.902 0.756 CA 1.428 45 residues pruned to eliminate duplicates Z: 16 28.175 1.921 0.859 0.895 1.000 0.667 CB 1.461 16 residues pruned to eliminate duplicates Z: 12 14.583 1.707 0.379 0.901 1.000 0.909 CB 1.333 Z: 33 16.960 1.743 0.622 0.441 0.875 0.500 CB 1.288 33 residues pruned to eliminate duplicates Z: 19 18.910 1.934 0.181 0.940 1.000 0.944 CB 1.356 19 residues pruned to eliminate duplicates Z: 14 20.140 1.974 0.570 0.880 1.000 0.615 CA 1.306 14 residues pruned to eliminate duplicates Z: 15 18.785 1.848 0.729 0.820 0.857 0.714 CA 1.389 15 residues pruned to eliminate duplicates Z: 21 5.522 1.592 0.503 0.113 0.800 0.250 CB 1.051 Z: 11 7.233 1.594 0.413 0.423 0.800 0.700 CB 1.375 11 residues pruned to eliminate duplicates Z: 15 19.322 1.910 0.553 0.857 0.929 0.857 CA 1.381 15 residues pruned to eliminate duplicates Z: 21 24.810 1.969 0.557 0.848 0.950 0.900 CB 1.413 21 residues pruned to eliminate duplicates Z: 14 28.729 1.974 0.877 0.900 1.000 1.000 CA 1.536 14 residues pruned to eliminate duplicates Z: 24 27.355 1.867 0.884 0.818 0.913 0.609 CB 1.348 24 residues pruned to eliminate duplicates Z: 32 21.117 1.866 0.547 0.593 0.839 0.613 CB 1.434 32 residues pruned to eliminate duplicates Z: 6 4.859 1.804 -0.085 0.562 1.000 0.600 CB 1.240 Z: 8 4.038 1.642 0.439 0.383 0.571 0.429 N 1.279 8 residues pruned to eliminate duplicates Z: 10 18.302 1.794 0.705 0.896 1.000 1.000 CB 1.429 11 residues pruned to eliminate duplicates Z: 15 12.297 1.846 0.742 0.426 0.786 0.500 CA 1.404 17 residues pruned to eliminate duplicates Z: 7 6.116 1.750 0.240 0.678 0.833 0.500 CA 1.172 Z: 26 9.976 1.712 0.501 0.283 0.720 0.440 CB 1.378 25 residues pruned to eliminate duplicates Z: 9 11.626 2.008 0.518 0.720 0.875 0.500 CB 1.264 Z: 21 15.398 1.882 0.510 0.477 0.800 0.350 N 1.550 21 residues pruned to eliminate duplicates Z: 7 2.749 1.550 0.581 0.246 0.500 0.500 CB 1.228 Z: 8 7.770 1.880 0.749 0.552 0.857 0.571 CB 0.991 11 residues pruned to eliminate duplicates Z: 7 10.864 1.748 0.979 0.585 0.833 0.500 CB 1.418 7 residues pruned to eliminate duplicates Z: 13 13.468 1.926 0.740 0.440 0.917 0.583 CB 1.347 13 residues pruned to eliminate duplicates Z: 13 8.536 1.743 0.610 0.410 0.917 0.500 CB 1.052 Z: 14 11.120 1.878 0.497 0.468 0.846 0.692 CB 1.340 Z: 24 13.635 1.782 0.424 0.471 0.913 0.565 CB 1.263 15 residues pruned to eliminate duplicates Z: 11 3.817 1.599 0.269 0.782 0.900 0.700 CB 0.516 Z: 19 20.314 1.928 0.190 0.931 0.944 0.944 CA 1.544 19 residues pruned to eliminate duplicates Z: 8 2.893 1.507 0.296 0.454 0.714 0.429 CB 0.822 Z: 18 21.546 2.001 0.293 0.917 1.000 0.824 CB 1.426 18 residues pruned to eliminate duplicates Z: 21 26.050 1.985 0.483 0.854 1.000 0.950 CB 1.461 21 residues pruned to eliminate duplicates Z: 14 27.069 1.979 0.800 0.908 1.000 1.000 CB 1.497 15 residues pruned to eliminate duplicates Z: 10 16.049 1.756 0.432 0.859 1.000 0.778 CA 1.565 10 residues pruned to eliminate duplicates Z: 36 20.259 1.864 0.690 0.537 0.800 0.400 CB 1.310 33 residues pruned to eliminate duplicates Z: 19 18.377 1.677 0.723 0.887 0.944 0.833 CA 1.145 19 residues pruned to eliminate duplicates Z: 6 3.378 1.777 -0.007 0.300 0.800 0.400 O 1.338 6 residues pruned to eliminate duplicates Z: 20 15.321 1.902 0.487 0.567 0.895 0.684 CB 1.301 20 residues pruned to eliminate duplicates Z: 23 13.293 1.859 0.243 0.471 0.909 0.591 CB 1.389 23 residues pruned to eliminate duplicates Z: 11 7.201 1.728 0.666 0.327 0.700 0.500 CB 1.365 11 residues pruned to eliminate duplicates Z: 13 12.615 1.880 0.737 0.610 0.917 0.750 CB 1.096 13 residues pruned to eliminate duplicates Z: 12 9.738 1.890 0.286 0.525 1.000 0.636 CB 1.178 13 residues pruned to eliminate duplicates Z: 14 26.078 1.980 0.715 0.913 1.000 0.923 CA 1.507 14 residues pruned to eliminate duplicates Z: 23 15.578 1.842 0.573 0.476 0.909 0.500 CB 1.292 23 residues pruned to eliminate duplicates Z: 18 20.894 1.791 0.565 0.920 1.000 0.941 CA 1.274 18 residues pruned to eliminate duplicates Z: 14 13.606 1.830 0.635 0.598 0.923 0.538 CB 1.244 15 residues pruned to eliminate duplicates Z: 15 23.607 1.841 0.876 0.883 0.929 0.857 CB 1.422 15 residues pruned to eliminate duplicates Z: 17 12.265 1.850 0.338 0.530 0.938 0.625 CB 1.283 29 residues pruned to eliminate duplicates Z: 43 29.004 1.939 0.657 0.581 0.905 0.690 CB 1.425 43 residues pruned to eliminate duplicates Z: 13 27.634 2.010 0.739 0.939 1.000 0.917 CB 1.587 13 residues pruned to eliminate duplicates Z: 12 18.721 1.917 0.755 0.633 0.909 0.727 CB 1.629 12 residues pruned to eliminate duplicates Z: 8 8.166 1.613 0.221 0.689 1.000 0.857 CA 1.319 Z: 7 7.401 1.953 0.274 0.644 0.833 0.500 CA 1.274 7 residues pruned to eliminate duplicates Z: 10 10.152 1.787 0.541 0.502 0.889 0.556 N 1.379 11 residues pruned to eliminate duplicates Z: 9 4.820 1.770 0.335 0.386 0.750 0.500 CB 1.085 7 residues pruned to eliminate duplicates Z: 36 22.149 1.942 0.675 0.440 0.857 0.657 CA 1.428 36 residues pruned to eliminate duplicates Z: 6 4.328 1.568 0.172 0.798 0.800 0.800 CB 1.014 6 residues pruned to eliminate duplicates Z: 6 4.860 1.656 0.670 0.482 0.800 0.600 CB 1.000 Z: 12 15.967 1.697 0.638 0.909 1.000 0.818 CB 1.229 12 residues pruned to eliminate duplicates Z: 9 2.763 1.561 0.326 0.280 0.750 0.375 CB 0.807 Z: 10 19.167 2.066 0.722 0.604 1.000 0.889 CA 1.626 10 residues pruned to eliminate duplicates Z: 25 23.230 1.884 0.508 0.851 0.917 0.833 CB 1.347 25 residues pruned to eliminate duplicates Z: 16 15.435 1.836 0.624 0.615 0.933 0.467 CB 1.284 16 residues pruned to eliminate duplicates Z: 29 21.974 1.925 0.581 0.511 0.857 0.536 CB 1.574 29 residues pruned to eliminate duplicates Z: 59 31.473 1.921 0.681 0.544 0.914 0.655 CB 1.342 47 residues pruned to eliminate duplicates Z: 15 19.931 1.926 0.637 0.797 0.929 0.857 CA 1.402 15 residues pruned to eliminate duplicates Z: 8 4.698 1.564 0.320 0.339 0.857 0.714 CA 1.196 15 residues pruned to eliminate duplicates Z: 14 8.305 1.713 0.833 0.408 0.846 0.385 CB 0.955 14 residues pruned to eliminate duplicates Z: 20 20.036 1.911 0.594 0.581 0.947 0.579 CB 1.473 20 residues pruned to eliminate duplicates Z: 31 19.499 1.866 0.564 0.468 0.967 0.600 CB 1.304 44 residues pruned to eliminate duplicates Z: 8 4.254 1.688 0.820 0.248 0.714 0.571 CB 0.980 6 residues pruned to eliminate duplicates Z: 21 10.201 1.758 0.750 0.414 0.800 0.400 CB 1.014 21 residues pruned to eliminate duplicates Z: 8 9.374 1.737 0.924 0.801 0.714 0.429 CB 1.141 10 residues pruned to eliminate duplicates Z: 17 18.378 1.865 0.735 0.653 0.875 0.625 CA 1.407 21 residues pruned to eliminate duplicates Z: 10 9.210 1.852 0.537 0.539 0.889 0.667 CB 1.168 10 residues pruned to eliminate duplicates Z: 13 6.548 1.596 0.404 0.299 0.833 0.500 CA 1.268 8 residues pruned to eliminate duplicates Z: 6 2.268 1.759 -0.123 0.432 0.600 0.600 O 1.177 Z: 16 12.964 1.916 0.587 0.493 0.667 0.533 CA 1.663 16 residues pruned to eliminate duplicates Z: 15 21.659 1.909 0.620 0.887 1.000 0.929 CB 1.349 15 residues pruned to eliminate duplicates Z: 8 5.914 1.736 0.469 0.404 0.857 0.714 CB 1.131 Z: 8 7.756 2.013 0.297 0.698 0.857 0.714 CB 1.094 8 residues pruned to eliminate duplicates Z: 7 3.606 1.686 0.265 0.415 0.833 0.667 CB 0.905 Z: 7 10.083 1.877 0.450 0.737 0.833 0.500 CB 1.467 7 residues pruned to eliminate duplicates Z: 21 23.621 1.979 0.569 0.808 0.950 0.900 CB 1.369 21 residues pruned to eliminate duplicates Z: 19 24.791 1.997 0.662 0.881 0.944 0.833 CB 1.351 19 residues pruned to eliminate duplicates Z: 28 20.561 1.882 0.561 0.598 0.889 0.667 CB 1.380 28 residues pruned to eliminate duplicates Z: 22 19.775 1.837 0.596 0.659 0.952 0.714 CB 1.334 22 residues pruned to eliminate duplicates Z: 7 6.939 1.681 0.361 0.472 1.000 0.333 N 1.274 7 residues pruned to eliminate duplicates Z: 6 4.406 1.725 0.285 0.655 0.800 0.800 CB 0.962 Z: 7 2.584 1.329 0.303 0.410 0.833 0.667 CB 0.803 7 residues pruned to eliminate duplicates 6 0.521 1.440 0.149 0.294 0.800 0.600 CB 0.222 ? Z: 7 8.043 1.457 0.596 0.643 1.000 0.833 CB 1.235 Z: 14 12.569 1.818 0.678 0.517 0.846 0.692 CB 1.327 Z: 11 14.327 1.697 0.615 0.890 0.900 0.800 CA 1.322 11 residues pruned to eliminate duplicates Z: 7 5.465 1.317 0.494 0.867 1.000 1.000 CB 0.830 7 residues pruned to eliminate duplicates Z: 24 19.030 1.886 0.971 0.496 0.826 0.348 CB 1.298 16 residues pruned to eliminate duplicates Z: 9 6.701 1.769 0.354 0.496 1.000 0.750 CB 0.993 Z: 18 24.152 1.818 0.804 0.902 1.000 0.882 CA 1.274 18 residues pruned to eliminate duplicates Z: 15 15.435 1.934 0.541 0.542 0.929 0.500 CB 1.431 15 residues pruned to eliminate duplicates Z: 6 5.564 1.591 0.200 0.770 1.000 0.800 CB 1.026 6 residues pruned to eliminate duplicates Z: 9 5.312 1.728 0.052 0.403 0.875 0.375 CB 1.307 9 residues pruned to eliminate duplicates Z: 24 13.682 1.812 0.638 0.351 0.826 0.435 CB 1.368 24 residues pruned to eliminate duplicates Z: 6 4.676 1.670 0.421 0.541 1.000 1.000 CB 0.847 Z: 23 21.264 1.939 0.457 0.825 0.909 0.773 CB 1.332 22 residues pruned to eliminate duplicates Z: 8 6.733 1.813 0.945 0.406 0.714 0.429 CB 1.115 8 residues pruned to eliminate duplicates Z: 16 15.677 1.911 0.697 0.446 0.933 0.533 N 1.413 16 residues pruned to eliminate duplicates Z: 10 3.335 1.458 0.475 0.196 0.667 0.556 CB 1.114 Z: 8 7.194 1.978 0.477 0.482 0.857 0.571 CB 1.106 8 residues pruned to eliminate duplicates Z: 8 5.343 1.503 0.398 0.449 1.000 0.571 CA 1.013 8 residues pruned to eliminate duplicates Z: 17 16.993 1.897 0.845 0.451 0.875 0.375 CA 1.459 17 residues pruned to eliminate duplicates Z: 13 17.817 1.838 0.854 0.757 0.917 0.667 CB 1.310 13 residues pruned to eliminate duplicates Z: 46 30.774 1.968 0.664 0.601 0.956 0.622 CB 1.331 45 residues pruned to eliminate duplicates Z: 7 8.023 1.867 0.257 0.484 1.000 0.833 CA 1.419 Z: 10 15.523 1.853 0.514 0.891 1.000 0.889 CB 1.326 10 residues pruned to eliminate duplicates Z: 26 26.344 1.890 0.663 0.674 0.960 0.760 CB 1.488 26 residues pruned to eliminate duplicates Z: 6 3.727 1.613 0.213 0.462 0.800 0.800 O 1.107 Z: 13 5.263 1.660 0.354 0.319 0.583 0.333 O 1.415 13 residues pruned to eliminate duplicates Z: 9 6.302 1.497 0.417 0.699 1.000 0.625 CB 0.876 9 residues pruned to eliminate duplicates Z: 8 4.694 1.456 -0.003 0.520 1.000 0.571 O 1.198 Z: 6 8.040 1.411 0.619 0.869 1.000 0.400 CA 1.149 6 residues pruned to eliminate duplicates Z: 8 3.773 1.598 0.444 0.808 0.857 0.429 CB 0.551 Z: 29 27.798 1.902 0.763 0.668 0.929 0.786 CA 1.444 27 residues pruned to eliminate duplicates Z: 20 22.487 1.874 0.434 0.868 0.947 0.842 CB 1.482 20 residues pruned to eliminate duplicates Z: 14 12.546 1.749 0.876 0.492 0.846 0.231 CB 1.263 14 residues pruned to eliminate duplicates Z: 10 7.891 1.846 0.159 0.486 1.000 0.667 CA 1.247 10 residues pruned to eliminate duplicates Z: 9 10.029 1.674 0.851 0.400 0.875 0.625 CB 1.454 Z: 9 3.130 1.352 0.549 0.339 0.750 0.500 CB 0.839 Z: 8 5.512 1.640 0.786 0.504 0.857 0.714 CB 0.827 8 residues pruned to eliminate duplicates Z: 6 4.588 1.729 -0.093 0.578 1.000 0.600 CB 1.215 6 residues pruned to eliminate duplicates Z: 18 20.774 1.793 0.655 0.877 0.941 0.882 CA 1.310 18 residues pruned to eliminate duplicates Z: 21 7.721 1.632 0.705 0.343 0.750 0.350 CB 0.982 21 residues pruned to eliminate duplicates Z: 6 3.064 1.580 0.677 0.398 0.600 0.600 CB 0.960 4 residues pruned to eliminate duplicates Z: 6 2.564 1.358 0.404 0.443 0.800 0.600 CB 0.797 Z: 9 12.346 1.706 0.694 0.756 0.875 0.375 CA 1.375 9 residues pruned to eliminate duplicates Z: 15 27.181 1.927 0.944 0.878 0.929 0.714 CB 1.515 16 residues pruned to eliminate duplicates Z: 10 7.578 1.447 0.598 0.774 0.778 0.333 CB 1.103 10 residues pruned to eliminate duplicates Z: 6 3.889 1.810 1.013 0.859 0.800 0.800 CB 0.439 Z: 16 16.584 1.938 0.579 0.496 0.933 0.467 CB 1.505 16 residues pruned to eliminate duplicates Z: 9 3.502 1.651 0.184 0.345 0.625 0.625 CB 1.199 8 residues pruned to eliminate duplicates Z: 9 7.800 1.759 0.930 0.748 0.750 0.625 CB 0.869 9 residues pruned to eliminate duplicates Z: 9 2.945 1.472 0.430 0.296 0.625 0.500 N 0.994 Z: 20 15.936 1.918 0.627 0.574 0.895 0.474 CB 1.220 34 residues pruned to eliminate duplicates Z: 6 5.582 1.644 0.814 0.467 0.600 0.600 CA 1.443 5 residues pruned to eliminate duplicates 7 1.893 1.421 0.413 0.570 1.000 0.667 CB 0.360 ? Z: 18 22.592 2.051 0.698 0.862 0.882 0.765 CB 1.309 18 residues pruned to eliminate duplicates Z: 47 24.607 1.931 0.705 0.518 0.826 0.674 CB 1.311 88 residues pruned to eliminate duplicates Z: 6 2.334 1.530 0.471 0.300 0.600 0.600 N 0.967 Z: 10 3.751 1.515 0.387 0.258 0.778 0.444 CB 1.009 Z: 16 24.477 1.835 0.735 0.906 1.000 0.667 CA 1.412 16 residues pruned to eliminate duplicates Z: 8 4.943 1.614 0.459 0.280 0.714 0.571 CA 1.424 Z: 13 5.345 1.774 0.140 0.383 0.750 0.417 CB 1.153 13 residues pruned to eliminate duplicates Z: 19 16.709 1.938 0.630 0.515 0.833 0.611 CB 1.474 19 residues pruned to eliminate duplicates Z: 11 6.851 1.677 0.285 0.440 0.900 0.600 N 1.188 Z: 6 2.923 1.277 0.286 0.508 1.000 0.600 O 0.790 8 1.652 1.430 0.113 0.340 0.571 0.429 N 0.817 ? 6 0.709 1.283 0.314 0.329 0.600 0.400 CB 0.378 ? Z: 15 3.743 1.586 0.587 0.341 0.571 0.357 CB 0.827 12 residues pruned to eliminate duplicates 9 1.982 1.367 0.171 0.297 0.750 0.375 N 0.732 ? Z: 9 7.736 1.909 0.182 0.633 1.000 0.625 CB 1.069 9 residues pruned to eliminate duplicates Z: 8 5.237 1.581 0.604 0.252 0.857 0.286 O 1.211 Z: 9 3.759 1.452 0.370 0.296 0.750 0.375 CA 1.120 9 residues pruned to eliminate duplicates Z: 13 10.204 1.880 0.688 0.448 0.750 0.500 CB 1.306 Z: 6 4.041 1.589 0.218 0.586 0.800 0.800 CB 1.075 5 residues pruned to eliminate duplicates Z: 8 3.568 1.754 -0.144 0.540 1.000 0.857 CB 0.863 Z: 40 27.878 1.887 0.727 0.561 0.949 0.538 CB 1.360 34 residues pruned to eliminate duplicates Z: 11 3.682 1.366 0.251 0.231 0.900 0.300 CB 1.036 Z: 6 4.547 1.486 0.515 0.681 0.800 0.600 CB 0.957 5 residues pruned to eliminate duplicates Z: 8 5.227 1.578 0.321 0.390 0.857 0.571 CB 1.242 Z: 19 4.781 1.655 0.162 0.316 0.722 0.389 CB 0.995 19 residues pruned to eliminate duplicates Z: 7 3.456 1.711 0.587 0.275 0.667 0.500 N 1.006 7 residues pruned to eliminate duplicates Z: 16 15.211 1.882 0.475 0.518 1.000 0.667 CB 1.389 16 residues pruned to eliminate duplicates Z: 12 10.813 1.715 0.329 0.863 0.818 0.545 CB 1.283 12 residues pruned to eliminate duplicates Z: 8 3.851 1.674 -0.017 0.312 0.857 0.571 N 1.270 8 residues pruned to eliminate duplicates Z: 6 2.030 1.577 0.099 0.558 0.800 0.800 CB 0.619 Z: 10 7.582 1.675 0.451 0.456 0.889 0.444 CB 1.224 10 residues pruned to eliminate duplicates Z: 16 14.679 1.799 0.492 0.888 0.933 0.800 CA 1.090 16 residues pruned to eliminate duplicates Z: 8 2.553 1.448 0.308 0.298 0.714 0.286 C 0.893 Z: 9 2.489 1.415 0.409 0.324 0.750 0.250 CB 0.714 Z: 8 2.811 1.499 0.195 0.488 0.714 0.571 CB 0.840 Z: 14 20.939 1.880 0.786 0.841 0.923 0.692 CA 1.397 14 residues pruned to eliminate duplicates Z: 15 11.530 1.895 0.523 0.439 0.929 0.357 CB 1.225 13 residues pruned to eliminate duplicates Z: 9 2.913 1.649 -0.014 0.275 0.750 0.375 N 1.090 9 residues pruned to eliminate duplicates Z: 8 2.511 1.571 0.291 0.403 0.857 0.571 CB 0.605 6 1.268 1.387 0.692 0.100 0.400 0.200 C 1.007 ? Z: 28 28.820 1.950 0.728 0.697 0.963 0.704 CB 1.427 28 residues pruned to eliminate duplicates Z: 21 20.302 1.829 0.499 0.791 0.900 0.800 CB 1.426 21 residues pruned to eliminate duplicates Z: 12 20.222 1.993 0.745 0.754 0.909 0.545 CA 1.538 12 residues pruned to eliminate duplicates Z: 19 18.799 1.664 0.785 0.866 1.000 0.722 CA 1.091 19 residues pruned to eliminate duplicates Z: 6 5.134 1.570 0.426 0.679 0.800 0.600 CB 1.087 9 residues pruned to eliminate duplicates Z: 13 12.326 1.789 0.114 0.892 1.000 0.917 CA 1.282 13 residues pruned to eliminate duplicates Z: 23 21.267 1.921 0.566 0.841 0.864 0.591 CB 1.301 23 residues pruned to eliminate duplicates Z: 6 3.712 1.520 0.595 0.538 1.000 0.600 CB 0.660 Z: 16 7.783 1.726 0.617 0.420 0.667 0.400 CB 1.174 16 residues pruned to eliminate duplicates Z: 6 2.014 1.640 0.536 0.399 0.600 0.600 CB 0.663 8 1.783 1.459 0.174 0.399 0.429 0.429 N 1.021 ? Z: 16 4.749 1.479 0.381 0.228 0.800 0.133 CB 1.031 16 residues pruned to eliminate duplicates Z: 6 3.515 1.632 0.083 0.376 1.000 1.000 CB 1.014 7 1.360 1.438 -0.013 0.162 0.833 0.167 CB 0.709 ? Z: 8 3.256 1.590 0.413 0.633 0.714 0.429 CB 0.677 Z: 9 2.258 1.663 0.120 0.062 0.750 0.375 CB 1.016 Z: 28 17.138 1.673 0.868 0.464 0.852 0.519 N 1.285 27 residues pruned to eliminate duplicates Z: 8 4.398 1.479 0.406 0.479 0.857 0.429 CB 0.953 Z: 19 20.452 1.729 0.646 0.903 1.000 0.833 CA 1.208 19 residues pruned to eliminate duplicates Z: 8 3.544 1.377 0.522 0.550 0.857 0.714 CA 0.710 Z: 30 20.311 1.882 0.523 0.530 0.931 0.621 CB 1.372 30 residues pruned to eliminate duplicates Z: 6 4.083 1.612 0.361 0.478 0.800 0.600 N 1.064 Z: 6 6.220 1.295 0.781 0.630 1.000 1.000 CB 1.066 Z: 10 2.365 1.256 0.410 0.247 0.556 0.222 CB 1.073 Z: 11 4.603 1.523 0.202 0.457 0.700 0.500 CB 1.187 10 residues pruned to eliminate duplicates Z: 16 10.234 1.588 0.534 0.501 0.867 0.533 CB 1.251 13 residues pruned to eliminate duplicates Z: 7 3.232 1.312 0.712 0.736 0.833 0.667 CB 0.570 7 residues pruned to eliminate duplicates Z: 22 28.073 1.990 0.557 0.866 1.000 0.857 CB 1.447 22 residues pruned to eliminate duplicates Z: 20 8.589 1.748 0.433 0.410 0.789 0.526 CB 1.095 6 1.872 1.347 -0.044 0.323 0.800 0.400 N 0.987 ? Z: 29 13.303 1.823 0.391 0.427 0.821 0.464 CB 1.302 29 residues pruned to eliminate duplicates Z: 7 4.656 1.685 0.018 0.664 1.000 0.667 CB 0.952 Z: 7 4.018 1.484 0.182 0.364 1.000 0.333 CA 1.083 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 5.608 1.792 0.057 0.503 0.833 0.333 CB 1.445 6 residues pruned to eliminate duplicates Z: 7 3.391 1.461 0.119 0.442 1.000 0.667 N 0.899 7 residues pruned to eliminate duplicates Z: 9 4.229 1.570 0.058 0.366 0.875 0.625 N 1.187 9 residues pruned to eliminate duplicates Z: 11 6.471 1.663 0.245 0.379 0.900 0.800 CA 1.250 11 residues pruned to eliminate duplicates Z: 11 6.248 1.592 0.465 0.400 0.800 0.400 CA 1.176 6 1.745 1.275 0.534 0.240 0.800 0.600 CA 0.674 ? Z: 6 3.929 1.454 0.544 0.355 1.000 0.200 CA 0.915 5 residues pruned to eliminate duplicates Z: 18 19.503 1.792 0.480 0.837 1.000 0.824 CB 1.333 18 residues pruned to eliminate duplicates Z: 19 8.549 1.836 0.514 0.335 0.778 0.222 CB 1.116 17 residues pruned to eliminate duplicates Z: 19 21.912 1.785 0.667 0.904 1.000 0.833 CA 1.236 19 residues pruned to eliminate duplicates Z: 32 21.022 1.818 0.589 0.631 0.935 0.516 CB 1.236 34 residues pruned to eliminate duplicates Z: 19 21.972 1.765 0.722 0.870 1.000 0.667 CA 1.244 19 residues pruned to eliminate duplicates Z: 18 20.630 1.746 0.898 0.819 0.941 0.647 CA 1.216 18 residues pruned to eliminate duplicates Z: 28 22.018 1.848 0.589 0.680 0.926 0.593 CB 1.320 28 residues pruned to eliminate duplicates Z: 35 20.848 1.765 0.584 0.542 0.912 0.529 CB 1.346 33 residues pruned to eliminate duplicates Z: 20 21.977 1.673 0.780 0.860 0.947 0.526 CA 1.314 20 residues pruned to eliminate duplicates Z: 46 25.854 1.835 0.651 0.531 0.889 0.533 CB 1.388 81 residues pruned to eliminate duplicates Z: 32 18.019 1.848 0.606 0.533 0.806 0.516 CB 1.310 Z: 17 23.210 1.856 0.775 0.913 1.000 0.875 CA 1.247 16 residues pruned to eliminate duplicates Z: 19 22.469 1.731 0.848 0.848 1.000 0.722 CA 1.228 18 residues pruned to eliminate duplicates Z: 18 23.035 1.807 0.858 0.873 0.941 0.529 CA 1.288 18 residues pruned to eliminate duplicates Z: 7 7.185 1.569 0.634 0.572 0.833 0.333 CA 1.281 7 residues pruned to eliminate duplicates Z: 19 21.576 1.748 0.755 0.829 1.000 0.556 CA 1.248 19 residues pruned to eliminate duplicates Z: 8 5.584 1.378 0.257 0.681 1.000 0.571 CB 1.031 Z: 8 5.546 1.248 0.490 0.758 1.000 0.286 O 0.896 8 residues pruned to eliminate duplicates Z: 6 2.833 1.678 0.036 0.319 0.800 0.000 CB 1.113 6 residues pruned to eliminate duplicates Z: 13 7.903 1.868 0.556 0.337 0.667 0.333 CB 1.406 13 residues pruned to eliminate duplicates Z: 6 4.317 1.440 0.875 0.272 0.800 0.600 N 1.158 6 residues pruned to eliminate duplicates Z: 13 11.359 1.812 0.610 0.422 1.000 0.333 CB 1.219 12 residues pruned to eliminate duplicates Z: 7 3.934 1.478 0.159 0.363 1.000 0.333 C 1.086 7 residues pruned to eliminate duplicates Z: 11 12.714 1.752 0.433 0.772 0.900 0.800 CB 1.398 11 residues pruned to eliminate duplicates Z: 12 12.620 1.727 0.381 0.765 0.909 0.636 CB 1.388 12 residues pruned to eliminate duplicates Z: 12 14.121 1.737 0.308 0.777 1.000 0.727 CA 1.467 12 residues pruned to eliminate duplicates Z: 10 16.945 1.871 0.373 0.885 1.000 0.889 CB 1.588 10 residues pruned to eliminate duplicates Z: 12 16.505 1.711 0.463 0.849 1.000 0.636 CA 1.474 12 residues pruned to eliminate duplicates Z: 10 6.592 1.542 0.589 0.671 0.556 0.556 N 1.378 10 residues pruned to eliminate duplicates Z: 10 16.334 1.839 0.499 0.807 1.000 0.667 CB 1.510 10 residues pruned to eliminate duplicates Z: 12 11.781 1.690 0.538 0.784 0.818 0.545 CB 1.300 12 residues pruned to eliminate duplicates Z: 11 16.460 1.763 0.532 0.859 1.000 0.400 CB 1.418 11 residues pruned to eliminate duplicates Z: 6 6.413 1.434 0.723 0.445 1.000 0.600 CB 1.229 6 residues pruned to eliminate duplicates Z: 28 22.729 1.860 0.659 0.654 0.889 0.704 CA 1.383 28 residues pruned to eliminate duplicates Z: 28 28.556 1.967 0.849 0.670 0.926 0.630 CB 1.396 28 residues pruned to eliminate duplicates Z: 27 32.012 2.008 0.822 0.678 0.962 0.769 CB 1.516 27 residues pruned to eliminate duplicates Z: 15 13.089 1.825 0.575 0.611 0.929 0.714 CB 1.180 15 residues pruned to eliminate duplicates Z: 14 12.160 1.831 0.807 0.495 0.923 0.538 CB 1.110 14 residues pruned to eliminate duplicates Z: 18 14.632 1.786 0.771 0.513 0.941 0.647 CB 1.177 18 residues pruned to eliminate duplicates Z: 28 28.347 1.967 0.770 0.672 0.963 0.778 CB 1.388 28 residues pruned to eliminate duplicates Z: 19 12.832 1.775 0.692 0.434 0.833 0.667 CB 1.294 19 residues pruned to eliminate duplicates Z: 28 26.831 1.981 0.754 0.650 0.889 0.741 CA 1.453 28 residues pruned to eliminate duplicates Z: 26 25.134 1.910 0.904 0.594 0.880 0.600 CB 1.435 26 residues pruned to eliminate duplicates Z: 38 29.179 1.946 0.688 0.585 0.919 0.784 CB 1.465 40 residues pruned to eliminate duplicates Z: 15 24.234 2.026 0.731 0.811 1.000 0.714 CA 1.408 15 residues pruned to eliminate duplicates Z: 29 25.998 1.981 0.727 0.630 0.929 0.714 CB 1.369 29 residues pruned to eliminate duplicates Z: 27 29.974 1.973 0.779 0.699 1.000 0.769 CB 1.398 27 residues pruned to eliminate duplicates Z: 45 24.522 1.877 0.563 0.500 0.886 0.659 CB 1.421 38 residues pruned to eliminate duplicates Z: 14 28.396 2.070 0.673 0.923 1.000 0.923 CA 1.598 14 residues pruned to eliminate duplicates Z: 27 32.750 2.014 0.825 0.723 1.000 0.808 CB 1.429 27 residues pruned to eliminate duplicates Z: 28 29.369 1.993 0.824 0.702 0.889 0.704 CB 1.455 28 residues pruned to eliminate duplicates Z: 29 28.821 1.976 0.884 0.683 0.929 0.679 CB 1.331 29 residues pruned to eliminate duplicates Z: 28 29.561 1.965 0.859 0.698 0.926 0.704 CB 1.405 28 residues pruned to eliminate duplicates Z: 16 26.978 2.083 0.757 0.774 0.933 0.800 CA 1.601 16 residues pruned to eliminate duplicates Z: 15 31.665 2.047 0.989 0.767 1.000 0.643 CA 1.640 15 residues pruned to eliminate duplicates Z: 29 29.149 1.907 0.892 0.662 0.929 0.643 CB 1.415 29 residues pruned to eliminate duplicates Z: 28 30.348 1.974 0.779 0.708 0.963 0.704 CB 1.429 28 residues pruned to eliminate duplicates Z: 17 8.968 1.752 0.417 0.392 0.875 0.500 CB 1.157 17 residues pruned to eliminate duplicates Z: 16 10.429 1.795 0.438 0.387 0.867 0.400 CB 1.357 16 residues pruned to eliminate duplicates Z: 25 23.958 1.918 0.989 0.541 0.875 0.542 CB 1.407 25 residues pruned to eliminate duplicates Z: 42 28.783 1.936 0.637 0.589 0.927 0.610 CB 1.406 42 residues pruned to eliminate duplicates Z: 16 10.078 1.776 0.405 0.455 0.800 0.600 CB 1.364 16 residues pruned to eliminate duplicates Z: 16 11.282 1.782 0.426 0.469 0.867 0.533 CB 1.366 18 residues pruned to eliminate duplicates Z: 6 4.832 1.442 0.647 0.406 1.000 0.600 N 1.004 6 residues pruned to eliminate duplicates Z: 11 7.983 1.798 0.209 0.544 0.900 0.700 CB 1.236 11 residues pruned to eliminate duplicates Z: 18 9.362 1.764 0.407 0.434 0.824 0.647 CB 1.189 18 residues pruned to eliminate duplicates Z: 18 8.673 1.684 0.521 0.351 0.765 0.529 CB 1.262 18 residues pruned to eliminate duplicates Z: 6 8.864 1.770 0.424 0.687 1.000 0.400 CB 1.324 6 residues pruned to eliminate duplicates Z: 7 5.181 1.479 0.764 0.453 1.000 0.833 CA 0.851 7 residues pruned to eliminate duplicates Z: 15 19.324 1.918 0.577 0.643 1.000 0.786 CA 1.494 15 residues pruned to eliminate duplicates Z: 17 17.648 1.913 0.462 0.582 1.000 0.625 CB 1.458 17 residues pruned to eliminate duplicates Z: 15 17.145 1.913 0.549 0.621 0.929 0.571 CA 1.485 15 residues pruned to eliminate duplicates Z: 22 14.806 1.872 0.442 0.516 0.857 0.571 CB 1.374 22 residues pruned to eliminate duplicates Z: 17 18.424 1.897 0.671 0.513 1.000 0.500 CB 1.434 17 residues pruned to eliminate duplicates Z: 16 16.937 1.901 0.671 0.549 0.933 0.600 CA 1.407 16 residues pruned to eliminate duplicates Z: 16 17.524 1.901 0.710 0.569 0.933 0.667 CA 1.395 16 residues pruned to eliminate duplicates Z: 7 6.851 1.440 0.733 0.562 1.000 0.833 CA 1.056 7 residues pruned to eliminate duplicates Z: 15 19.723 1.929 0.657 0.603 1.000 0.857 CB 1.494 15 residues pruned to eliminate duplicates Z: 7 6.627 1.422 0.797 0.482 1.000 0.500 N 1.079 7 residues pruned to eliminate duplicates Z: 23 18.037 1.872 0.613 0.519 0.909 0.591 CB 1.375 25 residues pruned to eliminate duplicates Z: 6 2.430 1.463 0.592 0.236 0.800 0.400 N 0.792 6 residues pruned to eliminate duplicates Z: 7 5.156 1.714 0.630 0.550 0.667 0.500 CB 1.077 7 residues pruned to eliminate duplicates Z: 13 12.790 1.961 0.413 0.537 0.833 0.667 N 1.542 16 residues pruned to eliminate duplicates Z: 6 4.689 1.579 0.592 0.323 0.800 0.800 CB 1.267 6 residues pruned to eliminate duplicates Z: 11 14.022 1.971 0.421 0.641 0.900 0.600 N 1.542 10 residues pruned to eliminate duplicates Z: 8 3.889 1.327 0.366 0.469 0.857 0.714 C 0.975 8 residues pruned to eliminate duplicates Z: 11 15.961 2.009 0.537 0.651 0.900 0.700 CB 1.578 11 residues pruned to eliminate duplicates Z: 12 14.777 1.981 0.631 0.596 0.818 0.727 CB 1.537 17 residues pruned to eliminate duplicates Z: 6 7.191 1.663 0.654 0.461 1.000 1.000 CA 1.216 5 residues pruned to eliminate duplicates Z: 6 4.745 1.483 1.096 0.384 0.800 0.600 CA 0.965 6 residues pruned to eliminate duplicates Z: 13 13.249 1.950 0.652 0.449 0.917 0.667 CB 1.364 13 residues pruned to eliminate duplicates Z: 13 13.833 1.975 0.611 0.462 0.833 0.750 N 1.566 13 residues pruned to eliminate duplicates Z: 13 15.588 1.974 0.736 0.511 0.917 0.667 CB 1.417 13 residues pruned to eliminate duplicates Z: 12 17.310 1.992 0.610 0.518 1.000 0.818 CB 1.598 12 residues pruned to eliminate duplicates Z: 13 14.458 1.960 0.601 0.515 0.917 0.667 CB 1.430 13 residues pruned to eliminate duplicates Z: 13 15.979 1.977 0.750 0.499 0.917 0.583 CB 1.456 13 residues pruned to eliminate duplicates Z: 13 13.821 1.959 0.740 0.475 0.833 0.500 CB 1.441 13 residues pruned to eliminate duplicates Z: 12 19.942 1.983 0.756 0.573 1.000 0.727 CA 1.610 12 residues pruned to eliminate duplicates Z: 21 13.794 1.848 0.709 0.444 0.850 0.500 CB 1.217 21 residues pruned to eliminate duplicates Z: 21 16.937 1.891 0.383 0.522 1.000 0.600 CB 1.418 21 residues pruned to eliminate duplicates Z: 18 6.066 1.708 0.515 0.222 0.824 0.412 CB 0.956 18 residues pruned to eliminate duplicates Z: 34 19.681 1.884 0.584 0.441 0.939 0.606 CB 1.299 34 residues pruned to eliminate duplicates Z: 14 10.598 1.727 0.386 0.535 0.846 0.385 CB 1.402 14 residues pruned to eliminate duplicates Z: 14 7.585 1.689 0.376 0.421 0.846 0.462 CB 1.162 14 residues pruned to eliminate duplicates Z: 30 13.764 1.748 0.321 0.544 0.862 0.414 CB 1.230 30 residues pruned to eliminate duplicates Z: 28 16.824 1.844 0.648 0.497 0.889 0.481 CB 1.202 28 residues pruned to eliminate duplicates Z: 17 9.232 1.680 0.383 0.401 0.875 0.375 CB 1.260 17 residues pruned to eliminate duplicates Z: 27 10.975 1.717 0.454 0.354 0.808 0.269 CB 1.249 33 residues pruned to eliminate duplicates Z: 30 29.060 1.943 0.530 0.714 0.966 0.690 CB 1.548 30 residues pruned to eliminate duplicates Z: 29 28.336 2.038 0.594 0.675 0.929 0.679 CB 1.510 29 residues pruned to eliminate duplicates Z: 34 21.352 1.903 0.590 0.473 0.909 0.576 CB 1.389 34 residues pruned to eliminate duplicates Z: 35 18.998 1.874 0.608 0.484 0.882 0.529 CB 1.245 35 residues pruned to eliminate duplicates Z: 13 11.968 1.968 0.507 0.424 0.833 0.583 CA 1.513 13 residues pruned to eliminate duplicates Z: 33 28.774 1.969 0.836 0.613 0.938 0.562 CB 1.348 33 residues pruned to eliminate duplicates Z: 47 32.994 1.980 0.758 0.610 0.935 0.543 CB 1.347 49 residues pruned to eliminate duplicates Z: 21 27.427 2.025 0.777 0.910 0.950 0.650 CB 1.272 21 residues pruned to eliminate duplicates Z: 36 27.303 1.964 0.754 0.624 0.914 0.543 CB 1.304 35 residues pruned to eliminate duplicates Z: 24 27.859 1.939 0.834 0.836 0.913 0.609 CB 1.339 24 residues pruned to eliminate duplicates Z: 32 29.434 2.016 0.767 0.670 0.968 0.581 CB 1.310 35 residues pruned to eliminate duplicates Z: 23 29.196 1.932 0.712 0.848 1.000 0.727 CB 1.396 23 residues pruned to eliminate duplicates Z: 47 30.594 1.939 0.676 0.607 0.913 0.630 CB 1.373 47 residues pruned to eliminate duplicates Z: 32 28.906 2.001 0.745 0.695 0.903 0.581 CB 1.377 32 residues pruned to eliminate duplicates Z: 35 23.486 1.934 0.672 0.605 0.853 0.559 CB 1.321 35 residues pruned to eliminate duplicates Z: 33 30.073 1.999 0.820 0.651 0.969 0.656 CB 1.311 33 residues pruned to eliminate duplicates Z: 46 29.661 1.911 0.763 0.557 0.933 0.622 CB 1.331 46 residues pruned to eliminate duplicates Z: 21 28.534 2.049 0.683 0.836 0.950 0.550 CA 1.458 21 residues pruned to eliminate duplicates Z: 23 25.922 2.032 0.789 0.772 0.909 0.682 CB 1.315 23 residues pruned to eliminate duplicates Z: 33 29.136 2.011 0.789 0.679 0.906 0.594 CB 1.340 33 residues pruned to eliminate duplicates Z: 30 26.351 1.986 0.721 0.666 0.862 0.621 CB 1.425 30 residues pruned to eliminate duplicates Z: 23 29.236 1.989 0.919 0.857 0.955 0.455 CB 1.260 23 residues pruned to eliminate duplicates Z: 10 2.956 1.755 0.496 0.072 0.556 0.111 CB 1.182 10 residues pruned to eliminate duplicates Z: 9 3.182 1.652 0.344 0.264 0.625 0.125 CB 1.061 9 residues pruned to eliminate duplicates Z: 7 3.884 1.789 0.340 0.320 0.667 0.333 CB 1.210 7 residues pruned to eliminate duplicates Z: 14 6.212 1.616 0.501 0.351 0.692 0.231 CB 1.205 Z: 6 3.891 1.358 0.628 0.474 0.800 0.600 CB 1.009 6 residues pruned to eliminate duplicates Z: 12 5.668 1.628 0.495 0.420 0.727 0.182 CB 1.050 12 residues pruned to eliminate duplicates Z: 6 4.123 1.313 0.987 0.256 0.800 0.000 CA 1.170 Z: 6 5.113 1.351 0.529 0.600 1.000 0.600 N 1.006 Z: 6 5.642 1.696 0.688 0.248 1.000 0.600 CA 1.178 6 residues pruned to eliminate duplicates Z: 23 13.490 1.872 0.589 0.366 0.864 0.455 CB 1.293 23 residues pruned to eliminate duplicates Z: 25 20.635 1.837 0.781 0.502 0.917 0.542 CA 1.401 25 residues pruned to eliminate duplicates Z: 17 13.104 1.944 0.729 0.457 0.812 0.625 CB 1.254 17 residues pruned to eliminate duplicates Z: 18 14.157 1.951 0.719 0.411 0.824 0.588 CB 1.364 18 residues pruned to eliminate duplicates Z: 15 19.428 1.983 0.824 0.508 1.000 0.500 CB 1.424 15 residues pruned to eliminate duplicates Z: 17 18.909 1.969 0.900 0.430 0.938 0.500 CA 1.449 17 residues pruned to eliminate duplicates Z: 18 16.220 1.982 0.762 0.420 0.882 0.529 CA 1.388 18 residues pruned to eliminate duplicates Z: 15 19.414 2.029 0.806 0.459 1.000 0.500 CA 1.476 15 residues pruned to eliminate duplicates Z: 19 14.104 1.953 0.601 0.364 0.889 0.611 CB 1.384 19 residues pruned to eliminate duplicates Z: 16 15.246 2.051 0.784 0.452 0.800 0.600 CB 1.413 16 residues pruned to eliminate duplicates Z: 25 20.393 1.955 0.623 0.473 0.958 0.708 CA 1.406 25 residues pruned to eliminate duplicates Z: 25 14.375 1.892 0.543 0.407 0.833 0.708 CB 1.330 25 residues pruned to eliminate duplicates Z: 38 27.289 1.900 0.749 0.563 0.919 0.757 CB 1.382 38 residues pruned to eliminate duplicates Z: 45 26.473 1.941 0.605 0.564 0.864 0.614 CB 1.394 45 residues pruned to eliminate duplicates Z: 24 24.669 1.893 0.728 0.593 0.957 0.870 CA 1.505 24 residues pruned to eliminate duplicates Z: 26 24.539 1.919 0.638 0.652 0.960 0.800 CB 1.411 26 residues pruned to eliminate duplicates Z: 11 8.118 1.741 0.354 0.481 0.900 0.500 CB 1.234 11 residues pruned to eliminate duplicates Z: 11 6.704 1.710 0.354 0.445 0.900 0.500 CA 1.077 11 residues pruned to eliminate duplicates Z: 43 28.903 1.975 0.660 0.557 0.881 0.690 CA 1.460 43 residues pruned to eliminate duplicates Z: 35 24.076 1.923 0.695 0.480 0.912 0.618 CA 1.418 35 residues pruned to eliminate duplicates Z: 34 21.072 1.955 0.618 0.451 0.879 0.576 CB 1.387 34 residues pruned to eliminate duplicates Z: 40 27.360 1.947 0.706 0.531 0.872 0.667 CB 1.467 40 residues pruned to eliminate duplicates Z: 24 13.402 1.728 0.609 0.398 0.870 0.478 CB 1.287 24 residues pruned to eliminate duplicates Z: 41 28.107 1.922 0.769 0.478 0.900 0.650 CA 1.485 41 residues pruned to eliminate duplicates Z: 28 25.121 1.869 0.817 0.607 0.926 0.667 CB 1.389 28 residues pruned to eliminate duplicates Z: 32 18.455 1.828 0.653 0.518 0.806 0.645 CB 1.335 32 residues pruned to eliminate duplicates Z: 28 19.307 1.828 0.677 0.546 0.852 0.519 CB 1.361 28 residues pruned to eliminate duplicates Z: 28 17.825 1.870 0.533 0.521 0.889 0.704 CB 1.318 28 residues pruned to eliminate duplicates Z: 27 25.587 1.898 0.693 0.654 0.923 0.769 CB 1.466 27 residues pruned to eliminate duplicates Z: 44 30.913 1.929 0.743 0.552 0.930 0.651 CB 1.432 44 residues pruned to eliminate duplicates Z: 43 33.046 1.957 0.744 0.600 0.929 0.714 CA 1.462 43 residues pruned to eliminate duplicates Z: 23 21.891 1.833 0.728 0.589 0.955 0.545 CB 1.419 23 residues pruned to eliminate duplicates Z: 42 31.038 1.960 0.717 0.593 0.927 0.659 CB 1.422 42 residues pruned to eliminate duplicates Z: 28 22.620 1.888 0.644 0.660 0.852 0.593 CA 1.419 28 residues pruned to eliminate duplicates Z: 43 24.810 1.894 0.688 0.554 0.833 0.524 CB 1.363 43 residues pruned to eliminate duplicates Z: 16 18.440 1.928 0.537 0.789 0.933 0.733 CA 1.335 16 residues pruned to eliminate duplicates Z: 32 23.281 1.889 0.698 0.583 0.871 0.613 CB 1.381 32 residues pruned to eliminate duplicates Z: 28 28.257 1.934 0.787 0.615 0.963 0.630 CA 1.466 28 residues pruned to eliminate duplicates Z: 43 25.825 1.914 0.653 0.563 0.905 0.500 CB 1.310 44 residues pruned to eliminate duplicates 6 1.441 1.517 0.375 0.449 1.000 0.600 CB 0.326 ? Z: 6 4.028 1.499 0.854 0.508 0.800 0.800 CB 0.804 6 residues pruned to eliminate duplicates Z: 16 7.243 1.885 0.563 0.314 0.867 0.467 CB 0.899 16 residues pruned to eliminate duplicates Z: 14 9.793 1.969 0.743 0.366 0.846 0.538 CB 1.080 15 residues pruned to eliminate duplicates Z: 7 8.011 1.535 0.824 0.457 1.000 0.500 CB 1.221 6 residues pruned to eliminate duplicates Z: 9 9.217 1.785 0.704 0.519 0.875 0.375 CB 1.202 10 residues pruned to eliminate duplicates Z: 8 10.217 1.803 0.636 0.775 0.857 0.429 CA 1.198 8 residues pruned to eliminate duplicates Z: 47 21.924 1.958 0.497 0.589 0.804 0.587 CB 1.259 62 residues pruned to eliminate duplicates Z: 17 6.810 1.844 0.518 0.511 0.625 0.625 CB 0.963 17 residues pruned to eliminate duplicates Z: 45 21.619 1.924 0.388 0.599 0.886 0.659 CB 1.253 45 residues pruned to eliminate duplicates Z: 33 19.664 1.934 0.397 0.627 0.844 0.625 CB 1.352 32 residues pruned to eliminate duplicates Z: 8 5.201 1.456 0.567 0.558 0.857 0.429 CB 0.950 8 residues pruned to eliminate duplicates Z: 44 20.973 1.974 0.441 0.524 0.860 0.581 CB 1.276 44 residues pruned to eliminate duplicates Z: 55 30.633 1.966 0.446 0.552 0.944 0.556 CB 1.476 104 residues pruned to eliminate duplicates Z: 19 20.401 1.950 0.288 0.873 0.944 0.889 CB 1.476 19 residues pruned to eliminate duplicates Z: 38 23.645 1.960 0.446 0.597 0.892 0.622 CB 1.402 38 residues pruned to eliminate duplicates Z: 35 17.917 1.898 0.484 0.584 0.824 0.588 CB 1.221 35 residues pruned to eliminate duplicates Z: 43 23.014 1.924 0.423 0.599 0.929 0.643 CB 1.271 43 residues pruned to eliminate duplicates Z: 39 24.728 1.902 0.559 0.640 0.974 0.605 CB 1.219 39 residues pruned to eliminate duplicates Z: 32 19.425 1.920 0.470 0.585 0.839 0.613 CB 1.358 32 residues pruned to eliminate duplicates Z: 28 22.468 1.964 0.506 0.643 0.926 0.556 CB 1.381 28 residues pruned to eliminate duplicates Z: 31 19.187 1.949 0.437 0.609 0.867 0.567 CB 1.301 31 residues pruned to eliminate duplicates Z: 34 18.989 1.922 0.460 0.567 0.879 0.697 CB 1.257 34 residues pruned to eliminate duplicates Z: 44 21.003 1.931 0.568 0.531 0.837 0.651 CB 1.226 44 residues pruned to eliminate duplicates Z: 41 23.850 1.958 0.477 0.599 0.925 0.625 CB 1.282 41 residues pruned to eliminate duplicates Z: 31 25.661 1.972 0.645 0.685 0.900 0.667 CB 1.354 32 residues pruned to eliminate duplicates Z: 21 26.474 1.890 0.605 0.880 1.000 0.900 CB 1.414 21 residues pruned to eliminate duplicates Z: 41 23.893 1.944 0.500 0.591 0.900 0.575 CB 1.320 41 residues pruned to eliminate duplicates Z: 29 25.634 1.964 0.791 0.667 0.964 0.607 CB 1.224 29 residues pruned to eliminate duplicates Z: 30 24.681 1.968 0.699 0.627 0.931 0.621 CB 1.307 30 residues pruned to eliminate duplicates Z: 36 26.316 1.976 0.678 0.671 0.943 0.657 CB 1.215 36 residues pruned to eliminate duplicates Z: 55 28.427 1.899 0.511 0.554 0.907 0.463 CB 1.409 55 residues pruned to eliminate duplicates Z: 35 21.223 1.885 0.675 0.557 0.912 0.559 CB 1.196 35 residues pruned to eliminate duplicates Z: 30 25.131 1.926 0.712 0.594 0.931 0.621 CB 1.390 30 residues pruned to eliminate duplicates Z: 29 26.762 1.994 0.818 0.640 0.893 0.714 CB 1.371 29 residues pruned to eliminate duplicates Z: 39 23.935 1.976 0.616 0.596 0.868 0.711 CB 1.277 39 residues pruned to eliminate duplicates Z: 40 26.759 1.977 0.712 0.609 0.872 0.615 CB 1.309 40 residues pruned to eliminate duplicates Z: 34 31.663 2.003 0.767 0.689 0.970 0.667 CB 1.351 34 residues pruned to eliminate duplicates Z: 10 8.638 1.963 0.559 0.435 0.889 0.556 CB 1.133 10 residues pruned to eliminate duplicates Z: 14 13.695 1.917 0.628 0.532 0.923 0.462 CB 1.278 14 residues pruned to eliminate duplicates Z: 14 10.952 1.931 0.645 0.521 0.846 0.385 CB 1.107 14 residues pruned to eliminate duplicates Z: 18 10.691 1.788 0.487 0.440 0.941 0.294 CB 1.102 18 residues pruned to eliminate duplicates Z: 12 10.835 1.885 0.776 0.433 0.818 0.455 CB 1.278 12 residues pruned to eliminate duplicates Z: 10 9.098 1.950 0.511 0.509 0.889 0.444 CB 1.148 10 residues pruned to eliminate duplicates Z: 14 10.671 1.950 0.635 0.420 0.846 0.385 CB 1.192 14 residues pruned to eliminate duplicates Z: 15 10.456 1.952 0.682 0.378 0.857 0.571 CB 1.132 15 residues pruned to eliminate duplicates Z: 15 8.214 1.774 0.566 0.403 0.857 0.286 CB 1.020 15 residues pruned to eliminate duplicates Z: 68 32.420 1.919 0.742 0.518 0.836 0.537 CB 1.392 68 residues pruned to eliminate duplicates Z: 7 3.494 1.738 0.742 0.219 0.500 0.500 CB 1.311 7 residues pruned to eliminate duplicates Z: 31 19.104 1.835 0.664 0.448 0.800 0.567 CB 1.507 31 residues pruned to eliminate duplicates Z: 28 13.844 1.905 0.429 0.433 0.778 0.519 CB 1.349 28 residues pruned to eliminate duplicates Z: 15 17.023 1.966 0.662 0.486 0.929 0.643 CB 1.521 15 residues pruned to eliminate duplicates Z: 23 22.035 1.905 0.781 0.524 0.864 0.591 CB 1.566 23 residues pruned to eliminate duplicates Z: 28 24.767 1.920 0.813 0.519 0.889 0.630 CB 1.512 28 residues pruned to eliminate duplicates Z: 22 17.524 1.810 0.653 0.510 0.905 0.619 CB 1.399 22 residues pruned to eliminate duplicates Z: 16 18.584 2.001 0.653 0.626 0.867 0.667 CB 1.485 16 residues pruned to eliminate duplicates Z: 24 20.499 1.925 0.726 0.473 0.870 0.609 CA 1.520 24 residues pruned to eliminate duplicates Z: 18 16.198 1.936 0.608 0.485 0.824 0.588 CA 1.556 18 residues pruned to eliminate duplicates Z: 24 15.925 1.908 0.544 0.443 0.826 0.609 CB 1.446 24 residues pruned to eliminate duplicates Z: 18 17.142 1.964 0.604 0.543 0.824 0.706 CA 1.537 18 residues pruned to eliminate duplicates Z: 29 22.583 1.967 0.754 0.492 0.786 0.571 CB 1.587 29 residues pruned to eliminate duplicates Z: 30 21.758 1.936 0.751 0.440 0.828 0.517 CB 1.533 30 residues pruned to eliminate duplicates Z: 18 13.767 1.823 0.749 0.411 0.824 0.588 CB 1.397 18 residues pruned to eliminate duplicates Z: 19 15.575 1.899 0.647 0.481 0.833 0.444 CA 1.436 19 residues pruned to eliminate duplicates Z: 19 13.310 1.818 0.572 0.413 0.833 0.500 N 1.443 19 residues pruned to eliminate duplicates Z: 18 14.610 1.817 0.690 0.462 0.882 0.412 N 1.359 18 residues pruned to eliminate duplicates Z: 29 25.034 1.899 0.739 0.521 0.929 0.500 CB 1.511 29 residues pruned to eliminate duplicates Z: 28 26.298 1.943 0.811 0.547 0.889 0.667 CB 1.545 28 residues pruned to eliminate duplicates Z: 40 25.293 1.921 0.635 0.452 0.923 0.462 CB 1.467 40 residues pruned to eliminate duplicates Z: 20 13.652 1.703 0.742 0.431 0.842 0.474 CB 1.347 20 residues pruned to eliminate duplicates Z: 30 23.014 1.913 0.719 0.516 0.862 0.552 CB 1.484 30 residues pruned to eliminate duplicates Z: 17 15.653 1.861 0.610 0.433 0.938 0.438 CA 1.493 17 residues pruned to eliminate duplicates Z: 16 6.652 1.657 0.406 0.245 0.733 0.533 CB 1.348 16 residues pruned to eliminate duplicates Z: 15 9.185 1.666 0.404 0.453 0.786 0.571 N 1.403 15 residues pruned to eliminate duplicates Z: 14 8.895 1.693 0.269 0.387 0.923 0.538 N 1.402 14 residues pruned to eliminate duplicates Z: 22 14.456 1.769 0.647 0.411 0.857 0.571 CB 1.386 31 residues pruned to eliminate duplicates 293 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 6 D: 8 E: 7 F: 32 G: 6 H: 8 I: 11 J: 23 K: 13 L: 45 M: 7 N: 113 CC for partial structure against native data = 26.12 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.452, Connect. = 0.733 for dens.mod. cycle 1 = 0.300, Contrast = 0.529, Connect. = 0.757 for dens.mod. cycle 2 = 0.300, Contrast = 0.604, Connect. = 0.780 for dens.mod. cycle 3 = 0.300, Contrast = 0.610, Connect. = 0.781 for dens.mod. cycle 4 = 0.300, Contrast = 0.618, Connect. = 0.784 for dens.mod. cycle 5 = 0.300, Contrast = 0.620, Connect. = 0.786 for dens.mod. cycle 6 = 0.300, Contrast = 0.624, Connect. = 0.788 for dens.mod. cycle 7 = 0.300, Contrast = 0.624, Connect. = 0.789 for dens.mod. cycle 8 = 0.300, Contrast = 0.625, Connect. = 0.790 for dens.mod. cycle 9 = 0.300, Contrast = 0.625, Connect. = 0.791 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1937 peaks > 0.5 sigma used to seed fragment search Space for about 647 unique residues taking solvent into account 490 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 17.337 1.775 0.474 0.874 1.000 0.800 N 1.525 B: 23 27.936 2.043 0.548 0.820 0.955 0.727 CB 1.495 C: 9 16.241 1.874 0.629 0.855 0.875 0.875 N 1.586 11 residues pruned to eliminate duplicates D: 10 20.558 1.867 0.699 0.883 1.000 0.556 CB 1.563 9 residues pruned to eliminate duplicates E: 14 21.687 2.017 0.542 0.871 1.000 0.846 CA 1.410 F: 12 19.793 1.988 0.629 0.626 1.000 0.636 CB 1.637 G: 17 17.100 1.946 0.618 0.544 0.812 0.688 CB 1.601 12 residues pruned to eliminate duplicates H: 20 35.275 2.049 1.126 0.868 0.947 0.789 CB 1.433 I: 25 19.038 1.867 0.855 0.502 0.750 0.625 CB 1.494 11 residues pruned to eliminate duplicates J: 12 13.282 1.798 0.191 0.849 1.000 0.636 CB 1.386 12 residues pruned to eliminate duplicates K: 20 35.599 2.052 1.063 0.857 1.000 0.737 CB 1.422 20 residues pruned to eliminate duplicates L: 6 6.027 1.750 0.306 0.758 0.800 0.600 CB 1.172 M: 21 32.275 2.070 0.880 0.859 0.950 0.700 CB 1.437 22 residues pruned to eliminate duplicates N: 22 30.499 2.053 0.657 0.876 0.952 0.714 CB 1.493 23 residues pruned to eliminate duplicates O: 44 31.736 1.987 0.631 0.619 0.884 0.605 CB 1.510 43 residues pruned to eliminate duplicates P: 19 30.694 2.070 0.855 0.885 0.944 0.556 CB 1.440 19 residues pruned to eliminate duplicates Q: 14 11.147 1.897 0.190 0.804 0.923 0.846 CB 1.137 14 residues pruned to eliminate duplicates R: 12 15.403 1.745 0.550 0.854 0.909 0.818 CA 1.395 12 residues pruned to eliminate duplicates S: 14 14.003 1.671 0.270 0.847 0.923 0.769 CA 1.472 13 residues pruned to eliminate duplicates T: 19 19.785 1.758 0.616 0.887 1.000 0.778 CA 1.183 U: 34 25.589 1.907 0.759 0.640 0.909 0.606 CB 1.282 22 residues pruned to eliminate duplicates V: 12 15.131 1.755 0.316 0.839 1.000 0.727 CA 1.475 12 residues pruned to eliminate duplicates W: 14 14.887 1.908 0.490 0.593 0.923 0.538 CB 1.440 X: 27 22.625 1.922 0.737 0.524 0.885 0.615 CB 1.467 30 residues pruned to eliminate duplicates Y: 22 25.081 1.952 0.736 0.856 0.905 0.810 CB 1.317 22 residues pruned to eliminate duplicates Z: 21 28.546 2.004 0.724 0.844 1.000 0.850 CB 1.375 21 residues pruned to eliminate duplicates Z: 26 22.057 1.941 0.572 0.516 0.920 0.480 CB 1.547 26 residues pruned to eliminate duplicates Z: 15 19.206 1.942 0.446 0.895 0.929 0.857 CB 1.411 13 residues pruned to eliminate duplicates Z: 22 28.114 2.039 0.772 0.850 0.905 0.571 CB 1.390 22 residues pruned to eliminate duplicates Z: 23 30.121 2.020 0.770 0.880 0.955 0.591 CB 1.364 23 residues pruned to eliminate duplicates Z: 8 13.926 1.906 0.626 0.826 0.857 0.714 CA 1.495 8 residues pruned to eliminate duplicates Z: 7 10.929 2.091 0.251 0.902 1.000 1.000 CB 1.217 7 residues pruned to eliminate duplicates Z: 20 29.162 2.061 0.507 0.824 1.000 0.789 CB 1.627 20 residues pruned to eliminate duplicates Z: 16 21.648 1.799 0.856 0.842 1.000 0.733 CA 1.248 19 residues pruned to eliminate duplicates Z: 13 12.953 1.901 0.402 0.579 0.917 0.750 CB 1.419 Z: 14 20.827 1.970 0.514 0.838 1.000 0.846 CB 1.448 16 residues pruned to eliminate duplicates Z: 24 26.221 1.982 0.368 0.871 1.000 0.826 CB 1.471 24 residues pruned to eliminate duplicates Z: 22 27.222 2.033 0.671 0.874 0.905 0.762 CB 1.407 20 residues pruned to eliminate duplicates Z: 31 12.595 1.728 0.510 0.400 0.767 0.533 CB 1.278 13 residues pruned to eliminate duplicates Z: 8 9.246 1.601 0.608 0.685 0.857 0.857 CB 1.337 Z: 40 21.750 1.828 0.744 0.508 0.821 0.641 CB 1.320 40 residues pruned to eliminate duplicates Z: 15 15.761 1.907 0.421 0.879 0.929 0.786 CA 1.215 15 residues pruned to eliminate duplicates Z: 7 8.304 1.855 0.313 0.648 0.833 0.667 CB 1.455 9 residues pruned to eliminate duplicates Z: 14 10.792 1.861 0.619 0.455 0.769 0.615 CB 1.353 14 residues pruned to eliminate duplicates Z: 21 27.548 2.090 0.556 0.896 0.900 0.850 CB 1.508 21 residues pruned to eliminate duplicates Z: 12 15.192 1.971 0.607 0.553 1.000 0.636 CB 1.373 12 residues pruned to eliminate duplicates Z: 7 3.926 1.538 0.217 0.777 0.667 0.667 CB 1.006 6 residues pruned to eliminate duplicates Z: 16 24.216 1.933 0.655 0.887 1.000 0.933 CB 1.410 16 residues pruned to eliminate duplicates Z: 7 4.499 1.959 0.028 0.418 0.833 0.333 CB 1.192 Z: 21 28.225 1.951 1.131 0.794 0.900 0.500 CB 1.304 21 residues pruned to eliminate duplicates Z: 12 7.200 1.781 0.169 0.408 1.000 0.364 CB 1.149 Z: 21 30.831 2.024 0.813 0.833 1.000 0.800 CB 1.411 21 residues pruned to eliminate duplicates Z: 15 20.887 1.948 0.469 0.849 1.000 0.571 CA 1.446 15 residues pruned to eliminate duplicates Z: 16 26.866 1.948 0.884 0.863 1.000 0.667 N 1.387 16 residues pruned to eliminate duplicates Z: 11 14.277 1.919 0.647 0.626 0.900 0.700 CB 1.409 11 residues pruned to eliminate duplicates Z: 8 11.975 1.793 0.560 0.764 0.857 0.857 CB 1.494 7 residues pruned to eliminate duplicates Z: 12 7.899 1.833 0.455 0.368 0.818 0.545 CB 1.256 Z: 18 17.033 1.857 0.524 0.519 1.000 0.647 CA 1.432 Z: 9 8.244 1.886 0.204 0.463 1.000 0.750 CB 1.334 9 residues pruned to eliminate duplicates Z: 19 24.021 1.986 0.535 0.876 0.889 0.833 CB 1.519 19 residues pruned to eliminate duplicates Z: 27 21.271 1.963 0.625 0.574 0.923 0.500 CB 1.319 13 residues pruned to eliminate duplicates Z: 20 27.808 2.060 0.471 0.900 1.000 0.947 CB 1.504 20 residues pruned to eliminate duplicates Z: 22 26.854 1.985 0.484 0.810 1.000 0.810 CB 1.518 22 residues pruned to eliminate duplicates Z: 15 17.587 1.984 0.489 0.547 1.000 0.643 CA 1.520 15 residues pruned to eliminate duplicates Z: 16 25.296 1.983 0.677 0.660 1.000 0.733 CB 1.693 16 residues pruned to eliminate duplicates Z: 17 25.284 1.868 0.658 0.917 1.000 0.938 CB 1.441 16 residues pruned to eliminate duplicates Z: 12 11.210 1.891 0.648 0.508 0.818 0.455 CB 1.315 Z: 21 32.908 2.022 0.919 0.844 1.000 0.700 CB 1.411 21 residues pruned to eliminate duplicates Z: 16 17.064 1.942 0.860 0.484 0.867 0.533 CB 1.430 16 residues pruned to eliminate duplicates Z: 7 4.345 1.700 0.318 0.403 0.833 0.667 CB 1.052 Z: 9 5.298 1.650 0.522 0.487 1.000 0.625 CB 0.756 8 residues pruned to eliminate duplicates Z: 14 11.118 1.877 0.644 0.524 0.846 0.462 CB 1.153 14 residues pruned to eliminate duplicates Z: 16 24.468 1.892 0.796 0.839 1.000 0.867 CB 1.388 16 residues pruned to eliminate duplicates Z: 17 19.511 1.905 0.670 0.602 0.875 0.562 CB 1.589 17 residues pruned to eliminate duplicates Z: 13 10.690 1.905 0.422 0.464 0.917 0.750 CB 1.289 13 residues pruned to eliminate duplicates Z: 16 14.004 1.880 0.430 0.545 0.933 0.667 CA 1.378 16 residues pruned to eliminate duplicates Z: 7 6.344 1.743 0.542 0.549 0.667 0.500 CB 1.378 7 residues pruned to eliminate duplicates Z: 14 15.270 1.580 0.528 0.888 1.000 0.923 CA 1.264 Z: 15 18.708 1.965 0.392 0.836 1.000 0.857 CA 1.369 15 residues pruned to eliminate duplicates Z: 12 10.703 1.883 0.141 0.516 1.000 0.727 CA 1.479 12 residues pruned to eliminate duplicates Z: 44 25.061 1.919 0.527 0.569 0.860 0.628 CB 1.417 47 residues pruned to eliminate duplicates Z: 15 14.204 1.880 0.511 0.513 1.000 0.429 CB 1.320 14 residues pruned to eliminate duplicates Z: 23 22.942 2.005 0.312 0.802 0.955 0.773 CB 1.497 23 residues pruned to eliminate duplicates Z: 12 14.506 1.865 0.445 0.648 1.000 0.636 CB 1.413 12 residues pruned to eliminate duplicates 6 1.736 1.692 0.117 0.278 0.600 0.400 CB 0.880 ? Z: 8 2.736 1.560 0.206 0.381 0.714 0.429 N 0.874 Z: 12 9.189 1.776 0.608 0.445 0.909 0.364 N 1.130 12 residues pruned to eliminate duplicates Z: 26 26.578 1.880 0.709 0.850 0.960 0.840 CB 1.276 26 residues pruned to eliminate duplicates Z: 9 5.021 1.904 0.137 0.433 0.875 0.500 CB 1.005 Z: 13 7.187 1.876 0.260 0.395 0.750 0.417 CB 1.308 13 residues pruned to eliminate duplicates Z: 9 2.271 1.623 0.002 0.214 0.625 0.500 CB 1.106 Z: 18 26.284 1.827 0.919 0.882 1.000 0.824 CA 1.316 17 residues pruned to eliminate duplicates Z: 16 19.226 1.927 0.604 0.616 0.867 0.533 O 1.662 16 residues pruned to eliminate duplicates Z: 15 5.982 1.660 0.542 0.286 0.643 0.429 CB 1.236 Z: 8 6.727 1.740 0.665 0.223 0.857 0.571 CB 1.416 5 residues pruned to eliminate duplicates Z: 8 4.719 1.616 0.205 0.474 0.857 0.571 CB 1.096 Z: 13 7.677 1.812 0.320 0.399 0.833 0.417 CB 1.236 12 residues pruned to eliminate duplicates Z: 10 4.730 1.510 0.869 0.184 0.778 0.333 CB 1.050 Z: 6 5.002 1.291 0.954 0.669 0.800 0.600 CA 0.948 Z: 11 16.636 2.070 0.508 0.544 1.000 0.900 CB 1.615 11 residues pruned to eliminate duplicates Z: 6 2.918 1.538 0.334 0.403 0.600 0.400 O 1.174 6 residues pruned to eliminate duplicates Z: 14 16.052 1.902 0.758 0.858 0.769 0.615 CA 1.275 14 residues pruned to eliminate duplicates Z: 42 20.462 1.853 0.471 0.414 0.878 0.561 CB 1.461 58 residues pruned to eliminate duplicates Z: 17 22.403 1.834 0.688 0.906 1.000 0.625 CA 1.286 17 residues pruned to eliminate duplicates Z: 9 14.546 1.809 0.947 0.857 0.875 0.500 CA 1.230 9 residues pruned to eliminate duplicates Z: 14 21.020 2.003 0.562 0.847 0.923 0.769 CA 1.498 14 residues pruned to eliminate duplicates Z: 8 2.545 1.711 0.788 0.418 0.714 0.714 CB 0.480 Z: 28 20.586 1.890 0.669 0.688 0.926 0.778 CB 1.142 28 residues pruned to eliminate duplicates Z: 9 5.634 1.832 0.448 0.309 0.875 0.750 CB 1.061 7 residues pruned to eliminate duplicates Z: 14 13.980 1.969 0.542 0.536 0.846 0.615 CB 1.457 14 residues pruned to eliminate duplicates Z: 50 30.970 1.945 0.673 0.564 0.918 0.531 CB 1.392 50 residues pruned to eliminate duplicates Z: 14 13.398 1.873 0.622 0.507 0.846 0.462 CA 1.435 14 residues pruned to eliminate duplicates Z: 22 11.040 1.741 0.403 0.406 0.857 0.429 CB 1.270 22 residues pruned to eliminate duplicates Z: 22 26.755 1.985 0.589 0.798 1.000 0.571 CB 1.426 22 residues pruned to eliminate duplicates Z: 10 6.107 1.830 0.316 0.422 0.667 0.667 CB 1.375 10 residues pruned to eliminate duplicates Z: 20 21.403 1.891 0.264 0.901 1.000 0.947 CA 1.466 20 residues pruned to eliminate duplicates Z: 20 25.461 1.909 0.829 0.856 0.895 0.684 CB 1.379 20 residues pruned to eliminate duplicates Z: 21 11.686 1.789 0.572 0.390 0.850 0.450 CB 1.228 20 residues pruned to eliminate duplicates Z: 7 9.329 1.933 0.357 0.868 1.000 0.333 CB 1.062 7 residues pruned to eliminate duplicates Z: 58 37.777 2.016 0.739 0.592 0.930 0.632 CB 1.406 85 residues pruned to eliminate duplicates Z: 8 3.650 1.507 0.309 0.327 0.714 0.714 O 1.184 8 residues pruned to eliminate duplicates Z: 9 5.100 1.591 0.609 0.890 0.875 0.875 CB 0.579 Z: 8 4.053 1.715 0.401 0.364 0.571 0.429 CB 1.291 Z: 17 14.799 1.900 0.441 0.556 0.875 0.688 CA 1.462 17 residues pruned to eliminate duplicates Z: 16 15.911 1.921 0.267 0.650 0.933 0.600 CB 1.572 16 residues pruned to eliminate duplicates Z: 23 26.786 1.915 0.576 0.849 0.955 0.864 CB 1.470 23 residues pruned to eliminate duplicates Z: 7 4.067 1.611 0.112 0.372 0.833 0.333 CB 1.275 7 residues pruned to eliminate duplicates Z: 6 2.277 1.499 -0.227 0.756 1.000 0.800 CB 0.700 Z: 19 9.325 1.646 0.276 0.440 0.889 0.500 CB 1.252 Z: 10 5.357 1.764 0.280 0.230 0.778 0.444 CB 1.393 10 residues pruned to eliminate duplicates Z: 9 3.012 1.351 0.418 0.167 0.875 0.500 CB 0.952 Z: 13 2.265 1.532 0.094 0.140 0.583 0.250 CB 1.046 Z: 16 14.187 1.738 0.718 0.463 0.933 0.600 CB 1.365 15 residues pruned to eliminate duplicates Z: 23 26.595 2.031 0.545 0.858 0.955 0.727 CB 1.394 23 residues pruned to eliminate duplicates Z: 7 10.253 1.845 0.775 0.786 1.000 0.833 CB 0.993 Z: 7 2.689 1.610 -0.045 0.359 0.833 0.500 CB 0.998 Z: 16 15.188 1.463 0.705 0.850 1.000 0.800 CA 1.164 14 residues pruned to eliminate duplicates Z: 13 16.640 1.664 0.398 0.894 1.000 0.833 N 1.481 13 residues pruned to eliminate duplicates Z: 6 4.431 1.552 0.476 0.443 0.800 0.800 O 1.147 Z: 19 24.148 1.839 0.774 0.862 1.000 0.778 CA 1.281 19 residues pruned to eliminate duplicates Z: 35 26.807 1.940 0.842 0.676 0.882 0.559 CB 1.240 35 residues pruned to eliminate duplicates Z: 11 5.959 1.604 0.525 0.367 0.700 0.300 CB 1.269 Z: 27 25.282 1.930 0.688 0.551 0.962 0.538 CB 1.505 27 residues pruned to eliminate duplicates Z: 12 4.212 1.717 0.242 0.355 0.818 0.636 CB 0.852 12 residues pruned to eliminate duplicates Z: 14 14.403 1.941 0.628 0.613 0.846 0.692 CB 1.342 14 residues pruned to eliminate duplicates Z: 25 22.341 1.954 0.610 0.648 0.875 0.625 CB 1.443 25 residues pruned to eliminate duplicates Z: 18 31.438 2.008 0.760 0.906 1.000 0.882 CB 1.534 18 residues pruned to eliminate duplicates Z: 9 2.540 1.467 0.199 0.354 0.750 0.375 CB 0.796 Z: 46 34.524 2.019 0.825 0.618 0.956 0.622 CB 1.308 46 residues pruned to eliminate duplicates Z: 19 19.937 1.856 0.704 0.566 0.944 0.556 CA 1.476 18 residues pruned to eliminate duplicates Z: 15 22.527 1.968 0.783 0.848 0.929 0.643 CB 1.371 15 residues pruned to eliminate duplicates Z: 16 11.127 1.815 0.619 0.596 0.867 0.533 CB 1.029 17 residues pruned to eliminate duplicates Z: 53 29.451 1.912 0.681 0.628 0.904 0.615 CB 1.247 117 residues pruned to eliminate duplicates Z: 7 7.833 1.838 0.630 0.538 0.833 0.500 CB 1.233 Z: 17 11.374 1.745 0.666 0.357 0.875 0.625 N 1.305 17 residues pruned to eliminate duplicates Z: 19 11.505 1.753 0.332 0.412 0.944 0.278 CB 1.349 Z: 21 28.357 2.002 0.767 0.866 1.000 0.700 CB 1.312 21 residues pruned to eliminate duplicates Z: 14 10.718 1.684 0.543 0.555 0.923 0.692 CA 1.174 Z: 8 5.315 1.450 0.612 0.515 0.714 0.571 CB 1.185 Z: 10 10.988 1.641 0.610 0.653 1.000 0.667 N 1.203 10 residues pruned to eliminate duplicates Z: 8 6.685 1.735 0.377 0.658 0.714 0.571 CB 1.279 Z: 10 4.894 1.799 0.140 0.368 0.667 0.333 CB 1.375 7 residues pruned to eliminate duplicates Z: 8 9.452 1.556 0.471 0.852 1.000 0.857 CA 1.154 8 residues pruned to eliminate duplicates Z: 8 3.021 1.236 0.449 0.467 0.857 0.571 CB 0.769 Z: 18 10.787 1.645 0.375 0.499 0.882 0.471 CB 1.312 19 residues pruned to eliminate duplicates Z: 8 6.803 1.473 0.486 0.695 0.857 0.714 CB 1.147 Z: 6 3.524 1.690 0.721 0.298 0.600 0.600 CB 1.132 Z: 12 15.560 1.716 0.309 0.887 1.000 0.909 CA 1.506 12 residues pruned to eliminate duplicates Z: 11 3.232 1.481 0.458 0.230 0.800 0.400 N 0.811 Z: 6 2.637 1.491 0.571 0.352 0.600 0.400 CB 0.984 Z: 6 4.346 1.645 0.032 0.868 1.000 1.000 CB 0.837 6 residues pruned to eliminate duplicates Z: 18 24.815 1.840 0.806 0.889 1.000 0.824 CA 1.304 19 residues pruned to eliminate duplicates Z: 14 13.043 1.912 0.419 0.552 0.923 0.462 CB 1.373 Z: 6 4.833 1.522 0.961 0.426 0.800 0.400 CB 0.978 8 0.975 1.517 0.309 0.332 0.714 0.429 CB 0.312 ? Z: 8 10.681 1.769 0.567 0.786 0.857 0.571 CA 1.321 8 residues pruned to eliminate duplicates Z: 9 6.054 1.756 0.039 0.466 0.875 0.375 CB 1.388 10 residues pruned to eliminate duplicates Z: 8 3.420 1.579 0.391 0.395 0.714 0.429 CB 0.920 14 residues pruned to eliminate duplicates Z: 7 3.887 1.594 0.184 0.368 0.833 0.500 C 1.162 Z: 10 4.041 1.599 0.560 0.354 0.889 0.444 CB 0.711 Z: 12 6.857 1.606 0.361 0.517 0.909 0.727 N 1.023 12 residues pruned to eliminate duplicates Z: 15 20.898 1.861 0.548 0.912 1.000 1.000 CB 1.373 Z: 6 4.870 1.390 0.356 0.699 1.000 0.400 CB 0.964 Z: 15 23.375 1.939 0.550 0.901 1.000 0.857 CA 1.484 15 residues pruned to eliminate duplicates Z: 7 4.610 1.517 0.591 0.576 1.000 0.167 CB 0.725 6 residues pruned to eliminate duplicates Z: 6 3.917 1.348 0.672 0.577 0.800 0.400 CB 0.902 Z: 9 2.401 1.424 0.478 0.238 0.625 0.500 N 0.874 Z: 16 13.129 1.763 0.628 0.536 0.867 0.467 CA 1.315 14 residues pruned to eliminate duplicates Z: 12 11.266 1.615 0.509 0.761 0.909 0.545 CA 1.216 12 residues pruned to eliminate duplicates Z: 29 24.334 1.930 0.671 0.664 0.893 0.750 CB 1.372 15 residues pruned to eliminate duplicates Z: 15 16.497 1.773 0.761 0.576 0.929 0.571 CB 1.413 16 residues pruned to eliminate duplicates Z: 12 9.160 1.769 0.532 0.453 0.818 0.455 CB 1.307 12 residues pruned to eliminate duplicates Z: 6 2.239 1.337 0.529 0.239 0.800 0.200 CB 0.829 Z: 19 24.353 1.819 0.716 0.882 1.000 0.778 CA 1.330 18 residues pruned to eliminate duplicates Z: 10 6.642 1.857 0.350 0.495 0.778 0.556 CB 1.141 10 residues pruned to eliminate duplicates Z: 12 15.843 1.815 0.401 0.826 0.909 0.727 CA 1.559 12 residues pruned to eliminate duplicates Z: 6 6.331 1.787 0.170 0.704 1.000 0.600 CB 1.124 6 residues pruned to eliminate duplicates Z: 8 4.814 1.595 0.150 0.631 1.000 0.857 CA 0.877 Z: 18 24.199 1.999 0.684 0.829 0.941 0.588 CB 1.393 18 residues pruned to eliminate duplicates Z: 7 6.539 1.680 0.453 0.666 1.000 0.667 CA 0.938 8 residues pruned to eliminate duplicates Z: 34 20.769 1.931 0.402 0.535 0.879 0.636 CB 1.467 47 residues pruned to eliminate duplicates Z: 23 31.042 1.983 0.613 0.870 1.000 0.909 CB 1.510 22 residues pruned to eliminate duplicates Z: 13 14.916 1.629 0.442 0.884 1.000 0.917 CA 1.325 13 residues pruned to eliminate duplicates Z: 13 12.762 1.867 0.383 0.744 0.833 0.583 CB 1.376 13 residues pruned to eliminate duplicates Z: 12 11.512 1.940 0.547 0.451 0.909 0.636 CB 1.338 Z: 17 13.218 1.817 0.560 0.514 0.812 0.500 CB 1.415 17 residues pruned to eliminate duplicates Z: 19 24.331 1.790 0.809 0.902 1.000 0.833 CA 1.263 18 residues pruned to eliminate duplicates Z: 18 12.533 1.702 0.622 0.394 1.000 0.529 CA 1.231 14 residues pruned to eliminate duplicates Z: 10 6.542 1.722 0.446 0.540 0.667 0.556 CB 1.264 10 residues pruned to eliminate duplicates Z: 6 4.626 1.139 0.987 0.722 1.000 0.400 N 0.748 Z: 28 9.250 1.696 0.403 0.301 0.741 0.481 CB 1.261 28 residues pruned to eliminate duplicates Z: 17 9.931 1.638 0.355 0.622 0.875 0.688 CA 1.140 17 residues pruned to eliminate duplicates Z: 13 17.364 1.606 0.755 0.888 1.000 0.917 CA 1.282 22 residues pruned to eliminate duplicates Z: 23 28.082 1.961 0.903 0.862 0.955 0.682 CB 1.234 23 residues pruned to eliminate duplicates Z: 21 16.186 1.863 0.592 0.557 0.850 0.500 CB 1.358 14 residues pruned to eliminate duplicates Z: 18 7.735 1.644 0.224 0.392 0.882 0.471 CB 1.184 18 residues pruned to eliminate duplicates Z: 19 24.309 1.740 0.791 0.838 1.000 0.611 CA 1.374 19 residues pruned to eliminate duplicates Z: 8 4.406 1.629 0.954 0.833 1.000 0.714 CB 0.393 Z: 20 24.052 2.007 0.350 0.847 1.000 0.789 CA 1.512 20 residues pruned to eliminate duplicates Z: 14 12.189 1.707 0.754 0.591 0.923 0.615 CB 1.121 14 residues pruned to eliminate duplicates Z: 9 4.197 1.523 0.639 0.183 0.750 0.500 CB 1.161 9 residues pruned to eliminate duplicates Z: 7 6.859 1.542 0.511 0.652 1.000 0.500 N 1.043 6 residues pruned to eliminate duplicates Z: 11 8.350 1.564 0.555 0.704 0.800 0.500 CA 1.128 17 residues pruned to eliminate duplicates Z: 8 8.066 1.429 0.601 0.794 1.000 0.714 CB 1.029 8 residues pruned to eliminate duplicates Z: 7 3.349 1.723 0.020 0.471 0.667 0.500 C 1.202 Z: 7 6.203 1.640 0.468 0.673 0.833 0.667 CB 1.077 Z: 14 11.976 1.837 0.368 0.546 0.923 0.692 CB 1.369 14 residues pruned to eliminate duplicates Z: 11 4.300 1.744 0.139 0.202 0.700 0.200 CA 1.394 11 residues pruned to eliminate duplicates 6 0.715 1.348 0.335 0.100 0.600 0.200 CB 0.494 ? Z: 12 15.888 2.156 0.445 0.809 0.727 0.727 CB 1.615 12 residues pruned to eliminate duplicates Z: 11 10.690 1.758 0.728 0.539 0.900 0.600 O 1.190 Z: 15 9.476 1.725 0.487 0.416 0.857 0.429 CB 1.257 15 residues pruned to eliminate duplicates Z: 9 4.847 1.358 0.354 0.589 0.875 0.625 CB 0.978 Z: 28 22.807 1.913 0.492 0.575 0.963 0.667 CB 1.485 28 residues pruned to eliminate duplicates 7 1.928 1.417 0.447 0.195 0.667 0.333 O 0.829 ? Z: 16 6.846 1.458 0.615 0.280 0.800 0.333 N 1.203 Z: 9 2.880 1.689 0.671 0.306 0.750 0.500 CB 0.597 9 residues pruned to eliminate duplicates Z: 12 4.399 1.451 0.626 0.253 0.818 0.455 N 0.912 13 residues pruned to eliminate duplicates Z: 20 12.902 1.652 0.651 0.476 1.000 0.579 CB 1.113 19 residues pruned to eliminate duplicates Z: 6 4.648 1.613 0.249 0.512 1.000 0.400 CA 1.020 Z: 29 18.958 1.783 0.667 0.492 0.893 0.643 CB 1.361 29 residues pruned to eliminate duplicates Z: 19 16.435 1.880 0.361 0.748 0.889 0.778 CB 1.365 19 residues pruned to eliminate duplicates Z: 6 2.357 1.454 0.548 0.296 0.600 0.400 O 0.980 Z: 12 4.532 1.570 0.419 0.294 0.636 0.545 CA 1.214 12 residues pruned to eliminate duplicates Z: 7 6.180 1.684 0.556 0.641 0.833 0.500 CB 1.013 Z: 10 3.400 1.437 0.348 0.250 0.778 0.556 CB 1.003 10 residues pruned to eliminate duplicates Z: 15 25.764 1.945 0.808 0.873 1.000 0.786 CB 1.426 15 residues pruned to eliminate duplicates Z: 60 35.181 1.931 0.681 0.606 0.932 0.559 CB 1.369 60 residues pruned to eliminate duplicates Z: 6 2.807 1.599 0.269 0.346 0.600 0.600 CB 1.218 Z: 13 3.661 1.598 0.243 0.182 0.583 0.167 N 1.338 5 residues pruned to eliminate duplicates Z: 13 14.444 1.762 0.609 0.701 0.917 0.417 CB 1.336 13 residues pruned to eliminate duplicates Z: 10 12.688 1.831 0.841 0.596 0.889 0.444 CB 1.288 10 residues pruned to eliminate duplicates Z: 20 26.805 2.023 0.471 0.849 0.947 0.842 CB 1.616 20 residues pruned to eliminate duplicates Z: 20 25.034 1.907 1.041 0.822 0.895 0.737 CB 1.247 20 residues pruned to eliminate duplicates Z: 13 2.436 1.583 0.061 0.230 0.583 0.417 CB 0.983 13 residues pruned to eliminate duplicates Z: 10 6.460 1.575 0.525 0.491 0.778 0.444 CB 1.164 7 1.684 1.317 0.077 0.384 0.667 0.333 CB 0.822 ? Z: 36 24.740 1.952 0.467 0.666 0.943 0.743 CB 1.329 36 residues pruned to eliminate duplicates Z: 6 3.934 1.561 -0.040 0.563 1.000 0.600 CB 1.106 6 1.195 1.058 0.686 0.465 0.600 0.400 C 0.517 ? Z: 7 3.578 1.879 0.077 0.432 0.667 0.500 CB 1.162 9 residues pruned to eliminate duplicates Z: 17 7.316 1.712 0.428 0.429 0.750 0.312 CB 1.074 17 residues pruned to eliminate duplicates Z: 29 21.889 1.903 0.652 0.519 0.893 0.500 CB 1.446 29 residues pruned to eliminate duplicates Z: 14 12.249 1.775 0.517 0.616 0.923 0.692 CB 1.225 14 residues pruned to eliminate duplicates Z: 7 2.421 1.379 0.448 0.285 0.667 0.500 CB 0.946 Z: 15 12.779 1.557 0.495 0.884 1.000 0.857 CA 1.061 15 residues pruned to eliminate duplicates Z: 8 7.089 1.597 0.630 0.849 1.000 0.857 CB 0.763 Z: 6 3.458 1.294 0.417 0.885 1.000 1.000 CB 0.609 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 5.062 1.391 0.503 0.459 0.769 0.615 CB 0.911 Z: 6 3.628 1.597 0.676 0.296 0.800 0.600 CA 0.952 6 residues pruned to eliminate duplicates Z: 9 5.298 1.669 0.387 0.368 0.750 0.500 CB 1.242 9 residues pruned to eliminate duplicates Z: 7 5.248 1.472 0.707 0.483 0.833 0.667 CA 1.041 5 residues pruned to eliminate duplicates Z: 6 3.001 1.536 0.042 0.341 0.800 0.400 O 1.247 6 residues pruned to eliminate duplicates Z: 7 5.862 2.002 0.082 0.533 0.833 0.667 CB 1.283 7 residues pruned to eliminate duplicates Z: 33 21.804 1.872 0.562 0.588 0.906 0.656 CB 1.336 19 residues pruned to eliminate duplicates Z: 6 4.306 1.695 0.317 0.377 0.800 0.600 CA 1.229 6 residues pruned to eliminate duplicates Z: 33 23.318 1.887 0.538 0.595 0.906 0.656 CB 1.431 41 residues pruned to eliminate duplicates Z: 7 4.280 1.375 0.553 0.395 0.833 0.500 CA 1.097 7 residues pruned to eliminate duplicates Z: 14 6.935 1.879 0.369 0.324 0.692 0.385 CB 1.310 15 residues pruned to eliminate duplicates Z: 19 27.610 1.857 0.774 0.889 1.000 0.889 CA 1.422 19 residues pruned to eliminate duplicates Z: 20 20.760 1.818 0.526 0.805 1.000 0.789 CB 1.316 20 residues pruned to eliminate duplicates Z: 32 20.709 1.874 0.533 0.556 0.935 0.645 CB 1.311 32 residues pruned to eliminate duplicates Z: 59 30.349 1.884 0.601 0.511 0.879 0.586 CB 1.486 59 residues pruned to eliminate duplicates Z: 18 22.701 1.862 0.572 0.929 1.000 0.824 CA 1.316 18 residues pruned to eliminate duplicates Z: 34 19.022 1.870 0.572 0.559 0.818 0.576 CB 1.300 34 residues pruned to eliminate duplicates Z: 34 22.397 1.880 0.637 0.575 0.909 0.606 CB 1.295 34 residues pruned to eliminate duplicates Z: 33 22.751 1.884 0.692 0.581 0.875 0.531 CB 1.334 33 residues pruned to eliminate duplicates Z: 25 19.784 1.842 0.611 0.577 0.917 0.750 CB 1.378 25 residues pruned to eliminate duplicates Z: 30 21.855 1.930 0.612 0.573 0.862 0.621 CB 1.411 30 residues pruned to eliminate duplicates Z: 32 24.406 1.894 0.661 0.606 0.903 0.548 CB 1.395 32 residues pruned to eliminate duplicates Z: 19 23.931 1.895 0.640 0.758 1.000 0.611 CB 1.443 19 residues pruned to eliminate duplicates Z: 23 23.515 1.885 0.758 0.647 0.955 0.591 CB 1.381 24 residues pruned to eliminate duplicates Z: 17 25.203 1.898 0.815 0.921 0.938 0.875 CA 1.373 17 residues pruned to eliminate duplicates Z: 33 21.353 1.876 0.631 0.554 0.875 0.562 CB 1.338 33 residues pruned to eliminate duplicates Z: 33 24.480 1.838 0.650 0.616 0.906 0.531 CB 1.410 33 residues pruned to eliminate duplicates Z: 29 12.007 1.696 0.546 0.426 0.786 0.393 CB 1.190 29 residues pruned to eliminate duplicates Z: 9 4.688 1.611 0.537 0.356 0.875 0.250 CB 0.894 6 residues pruned to eliminate duplicates Z: 8 7.345 1.493 0.630 0.578 1.000 0.429 CB 1.058 9 residues pruned to eliminate duplicates Z: 8 7.009 1.405 0.720 0.674 1.000 0.714 O 0.934 8 residues pruned to eliminate duplicates Z: 7 7.639 1.511 0.427 0.760 1.000 0.833 CB 1.148 7 residues pruned to eliminate duplicates Z: 6 3.592 1.564 0.648 0.385 0.800 0.200 N 0.880 7 residues pruned to eliminate duplicates Z: 6 4.031 1.559 0.187 0.382 1.000 0.400 CA 1.105 6 residues pruned to eliminate duplicates Z: 19 10.212 1.740 0.348 0.380 0.944 0.556 CB 1.235 18 residues pruned to eliminate duplicates Z: 12 10.430 1.883 0.482 0.428 0.909 0.364 CB 1.335 12 residues pruned to eliminate duplicates Z: 11 10.544 1.862 0.518 0.477 0.900 0.400 CB 1.342 11 residues pruned to eliminate duplicates Z: 10 15.638 1.915 0.555 0.807 0.889 0.667 N 1.507 10 residues pruned to eliminate duplicates Z: 11 16.593 1.891 0.505 0.732 0.900 0.500 CA 1.663 11 residues pruned to eliminate duplicates Z: 10 14.958 1.918 0.434 0.757 0.889 0.556 N 1.622 10 residues pruned to eliminate duplicates Z: 12 13.018 1.791 0.610 0.661 0.818 0.455 CB 1.434 12 residues pruned to eliminate duplicates Z: 12 17.483 1.857 0.755 0.742 0.818 0.455 N 1.592 12 residues pruned to eliminate duplicates Z: 14 14.592 1.672 0.594 0.718 0.923 0.462 CB 1.351 14 residues pruned to eliminate duplicates Z: 14 13.754 1.627 0.480 0.757 0.923 0.615 CB 1.365 14 residues pruned to eliminate duplicates Z: 12 15.402 1.834 0.541 0.782 0.818 0.636 CB 1.567 12 residues pruned to eliminate duplicates Z: 12 19.192 1.816 0.615 0.898 0.909 0.909 N 1.553 13 residues pruned to eliminate duplicates Z: 6 2.844 1.586 0.832 0.310 1.000 1.000 CA 0.541 6 residues pruned to eliminate duplicates Z: 18 16.702 1.921 0.612 0.487 0.882 0.471 CA 1.502 18 residues pruned to eliminate duplicates Z: 15 14.890 1.973 0.683 0.465 0.857 0.500 CA 1.449 15 residues pruned to eliminate duplicates Z: 19 19.480 1.845 0.794 0.521 0.944 0.556 CA 1.438 21 residues pruned to eliminate duplicates Z: 6 4.219 1.542 0.626 0.261 0.800 0.600 N 1.237 6 residues pruned to eliminate duplicates Z: 19 16.185 1.852 0.560 0.449 0.944 0.611 CA 1.473 19 residues pruned to eliminate duplicates Z: 20 19.182 1.828 0.609 0.512 1.000 0.579 CA 1.478 19 residues pruned to eliminate duplicates Z: 6 6.168 1.565 0.600 0.476 1.000 0.800 CB 1.129 6 residues pruned to eliminate duplicates Z: 19 14.305 1.831 0.631 0.459 0.833 0.500 CA 1.413 19 residues pruned to eliminate duplicates Z: 18 16.464 1.889 0.599 0.516 0.882 0.647 CA 1.474 18 residues pruned to eliminate duplicates Z: 17 21.170 2.016 0.701 0.549 0.938 0.562 CA 1.569 17 residues pruned to eliminate duplicates Z: 25 16.065 1.843 0.576 0.469 0.833 0.500 CB 1.399 25 residues pruned to eliminate duplicates Z: 21 18.821 1.957 0.625 0.539 0.950 0.550 CB 1.340 21 residues pruned to eliminate duplicates Z: 7 3.971 1.702 0.136 0.462 0.667 0.333 CB 1.308 Z: 6 4.688 1.724 0.727 0.248 0.800 0.400 CA 1.177 5 residues pruned to eliminate duplicates 6 1.954 1.520 0.243 0.435 0.400 0.400 CB 1.236 ? Z: 6 2.958 1.391 0.647 0.315 1.000 0.800 N 0.708 6 residues pruned to eliminate duplicates Z: 14 15.059 1.939 0.381 0.514 1.000 0.692 CB 1.538 15 residues pruned to eliminate duplicates Z: 6 5.535 1.612 0.783 0.378 0.800 0.600 N 1.226 6 residues pruned to eliminate duplicates Z: 22 17.023 1.770 0.596 0.550 0.905 0.619 CB 1.384 36 residues pruned to eliminate duplicates Z: 14 13.516 1.982 0.738 0.493 0.769 0.462 CB 1.424 Z: 6 6.816 1.713 0.765 0.410 1.000 0.800 CB 1.108 6 residues pruned to eliminate duplicates Z: 12 13.921 2.013 0.631 0.501 0.909 0.636 CB 1.405 12 residues pruned to eliminate duplicates Z: 6 6.208 1.581 0.410 0.468 1.000 0.600 O 1.287 6 residues pruned to eliminate duplicates Z: 12 16.121 2.025 0.683 0.543 0.909 0.636 CB 1.505 12 residues pruned to eliminate duplicates 6 1.878 1.392 0.034 0.239 1.000 0.800 CA 0.790 ? Z: 13 9.369 1.701 0.404 0.533 0.833 0.500 N 1.316 13 residues pruned to eliminate duplicates Z: 27 15.580 1.821 0.442 0.461 0.885 0.615 CB 1.368 27 residues pruned to eliminate duplicates Z: 12 9.836 1.879 0.315 0.464 0.909 0.455 CB 1.368 12 residues pruned to eliminate duplicates Z: 14 11.458 1.796 0.457 0.496 0.923 0.385 CB 1.322 14 residues pruned to eliminate duplicates Z: 24 19.586 1.871 0.672 0.530 0.913 0.435 CB 1.388 23 residues pruned to eliminate duplicates Z: 8 11.782 1.822 0.710 0.677 0.857 0.286 CA 1.416 8 residues pruned to eliminate duplicates Z: 16 7.505 1.691 0.288 0.392 0.867 0.333 CB 1.150 16 residues pruned to eliminate duplicates Z: 26 16.926 1.919 0.600 0.495 0.840 0.480 CB 1.319 29 residues pruned to eliminate duplicates Z: 22 29.924 2.106 0.756 0.775 0.952 0.762 CB 1.455 22 residues pruned to eliminate duplicates Z: 33 24.434 1.960 0.617 0.569 0.938 0.594 CB 1.360 34 residues pruned to eliminate duplicates Z: 22 29.922 2.055 0.598 0.876 1.000 0.857 CB 1.445 22 residues pruned to eliminate duplicates Z: 35 28.273 1.966 0.658 0.671 0.882 0.618 CB 1.440 31 residues pruned to eliminate duplicates Z: 22 23.682 2.017 0.531 0.860 0.905 0.667 CB 1.361 22 residues pruned to eliminate duplicates Z: 22 18.459 1.898 0.567 0.657 0.857 0.571 CB 1.365 22 residues pruned to eliminate duplicates Z: 31 28.518 2.044 0.693 0.679 0.867 0.500 CB 1.473 31 residues pruned to eliminate duplicates Z: 25 29.844 2.027 0.923 0.748 0.917 0.625 CB 1.366 26 residues pruned to eliminate duplicates Z: 21 33.091 2.116 0.723 0.856 1.000 0.650 CB 1.497 21 residues pruned to eliminate duplicates Z: 34 25.572 1.981 0.629 0.591 0.848 0.455 CB 1.490 34 residues pruned to eliminate duplicates Z: 29 28.641 2.071 0.633 0.705 0.857 0.607 CB 1.550 29 residues pruned to eliminate duplicates Z: 34 23.429 1.949 0.554 0.617 0.818 0.576 CB 1.473 34 residues pruned to eliminate duplicates Z: 45 32.064 2.000 0.629 0.633 0.932 0.545 CB 1.405 45 residues pruned to eliminate duplicates Z: 28 25.336 2.058 0.691 0.652 0.852 0.704 CB 1.428 28 residues pruned to eliminate duplicates Z: 32 26.800 2.003 0.730 0.722 0.871 0.484 CB 1.306 32 residues pruned to eliminate duplicates Z: 20 32.833 2.115 0.811 0.912 0.947 0.842 CB 1.470 20 residues pruned to eliminate duplicates Z: 34 26.118 2.006 0.641 0.611 0.909 0.545 CB 1.368 34 residues pruned to eliminate duplicates Z: 34 26.454 1.995 0.613 0.616 0.879 0.606 CB 1.459 34 residues pruned to eliminate duplicates Z: 27 25.523 2.009 0.647 0.695 0.885 0.577 CB 1.431 27 residues pruned to eliminate duplicates Z: 25 30.939 2.109 0.784 0.718 0.875 0.625 CB 1.575 25 residues pruned to eliminate duplicates Z: 26 28.598 1.941 0.753 0.722 0.920 0.640 CB 1.495 26 residues pruned to eliminate duplicates Z: 11 5.081 1.658 0.601 0.478 0.800 0.300 CB 0.774 11 residues pruned to eliminate duplicates Z: 11 5.199 1.486 0.724 0.431 0.900 0.300 CB 0.766 9 residues pruned to eliminate duplicates Z: 8 16.313 2.009 0.795 0.668 1.000 0.429 CB 1.463 8 residues pruned to eliminate duplicates Z: 9 13.243 1.925 0.831 0.692 0.875 0.750 CB 1.273 9 residues pruned to eliminate duplicates Z: 34 28.039 2.036 0.443 0.664 0.970 0.667 CB 1.473 34 residues pruned to eliminate duplicates Z: 8 9.563 1.909 0.892 0.583 0.857 0.571 CB 1.078 8 residues pruned to eliminate duplicates Z: 35 30.162 2.010 0.709 0.645 0.941 0.706 CB 1.397 35 residues pruned to eliminate duplicates Z: 9 12.245 1.906 0.897 0.648 0.875 0.375 CB 1.192 9 residues pruned to eliminate duplicates Z: 46 33.569 1.992 0.675 0.630 0.933 0.622 CB 1.421 65 residues pruned to eliminate duplicates Z: 18 16.543 1.869 0.863 0.527 0.941 0.529 CB 1.192 17 residues pruned to eliminate duplicates Z: 23 23.875 2.004 0.322 0.790 0.955 0.818 CA 1.560 23 residues pruned to eliminate duplicates Z: 44 30.124 1.997 0.550 0.606 0.953 0.512 CB 1.408 44 residues pruned to eliminate duplicates Z: 23 20.780 1.926 0.363 0.805 0.955 0.727 CA 1.355 23 residues pruned to eliminate duplicates Z: 47 29.974 2.002 0.660 0.587 0.913 0.587 CB 1.340 46 residues pruned to eliminate duplicates Z: 20 25.136 1.883 0.605 0.914 0.947 0.842 CB 1.425 20 residues pruned to eliminate duplicates Z: 46 32.559 2.044 0.654 0.576 0.911 0.600 CB 1.464 46 residues pruned to eliminate duplicates Z: 35 28.021 1.991 0.710 0.628 0.912 0.676 CB 1.372 35 residues pruned to eliminate duplicates Z: 18 33.157 1.990 1.009 0.899 0.941 0.824 CB 1.527 18 residues pruned to eliminate duplicates Z: 29 30.814 2.032 0.750 0.685 0.929 0.750 CB 1.489 29 residues pruned to eliminate duplicates Z: 44 30.444 2.031 0.679 0.583 0.930 0.605 CB 1.352 46 residues pruned to eliminate duplicates Z: 21 30.035 1.999 0.673 0.828 1.000 0.800 CB 1.512 21 residues pruned to eliminate duplicates Z: 35 28.730 2.009 0.586 0.666 0.941 0.647 CB 1.409 35 residues pruned to eliminate duplicates Z: 34 34.705 2.021 0.799 0.656 1.000 0.667 CB 1.438 33 residues pruned to eliminate duplicates Z: 20 29.184 2.001 0.888 0.856 0.947 0.737 CB 1.380 20 residues pruned to eliminate duplicates Z: 34 30.763 2.021 0.704 0.661 0.970 0.697 CB 1.382 34 residues pruned to eliminate duplicates Z: 44 32.422 2.004 0.745 0.632 0.930 0.628 CB 1.343 44 residues pruned to eliminate duplicates Z: 49 29.786 1.988 0.684 0.590 0.896 0.542 CB 1.316 49 residues pruned to eliminate duplicates Z: 46 35.680 2.033 0.815 0.607 0.911 0.578 CB 1.428 46 residues pruned to eliminate duplicates Z: 49 31.752 1.995 0.648 0.572 0.958 0.625 CB 1.356 49 residues pruned to eliminate duplicates Z: 44 30.316 1.996 0.714 0.605 0.930 0.535 CB 1.314 44 residues pruned to eliminate duplicates Z: 46 29.285 2.015 0.664 0.585 0.933 0.644 CB 1.286 46 residues pruned to eliminate duplicates Z: 45 28.552 2.010 0.661 0.592 0.932 0.500 CB 1.267 45 residues pruned to eliminate duplicates Z: 26 28.935 2.051 0.795 0.682 0.920 0.720 CB 1.446 26 residues pruned to eliminate duplicates Z: 47 29.315 1.998 0.711 0.584 0.891 0.609 CB 1.309 47 residues pruned to eliminate duplicates Z: 46 28.824 1.975 0.746 0.553 0.911 0.533 CB 1.299 46 residues pruned to eliminate duplicates Z: 10 7.473 1.995 0.342 0.386 0.778 0.444 CB 1.351 Z: 10 6.425 1.496 0.533 0.417 0.889 0.556 CB 1.146 7 residues pruned to eliminate duplicates Z: 6 4.359 1.546 0.404 0.294 1.000 0.200 N 1.132 6 residues pruned to eliminate duplicates Z: 10 7.273 1.892 0.404 0.359 0.889 0.667 CB 1.195 10 residues pruned to eliminate duplicates Z: 48 30.755 1.970 0.668 0.575 0.915 0.617 CB 1.388 62 residues pruned to eliminate duplicates Z: 7 5.551 1.872 0.624 0.457 0.833 0.333 CA 0.935 Z: 8 11.106 1.976 0.746 0.427 0.857 0.429 CA 1.531 7 residues pruned to eliminate duplicates Z: 6 8.174 1.800 0.917 0.409 1.000 0.600 CA 1.166 Z: 6 6.401 1.850 0.215 0.379 1.000 0.400 CA 1.449 6 residues pruned to eliminate duplicates Z: 15 18.056 1.987 0.470 0.679 0.857 0.571 CB 1.635 21 residues pruned to eliminate duplicates Z: 14 15.724 1.874 0.660 0.548 0.923 0.769 CB 1.449 14 residues pruned to eliminate duplicates Z: 17 21.449 1.988 0.764 0.643 0.812 0.625 CA 1.646 17 residues pruned to eliminate duplicates Z: 27 25.020 1.917 0.738 0.564 0.923 0.615 CB 1.499 27 residues pruned to eliminate duplicates Z: 28 21.959 1.930 0.717 0.518 0.852 0.667 CB 1.471 28 residues pruned to eliminate duplicates Z: 27 14.354 1.845 0.326 0.354 0.885 0.538 CA 1.524 27 residues pruned to eliminate duplicates Z: 27 25.287 1.921 0.699 0.552 0.923 0.577 CB 1.565 27 residues pruned to eliminate duplicates Z: 27 29.386 1.935 0.838 0.603 0.962 0.654 CB 1.527 27 residues pruned to eliminate duplicates Z: 28 25.652 1.929 0.749 0.556 0.926 0.556 CB 1.496 28 residues pruned to eliminate duplicates Z: 31 24.993 1.932 0.641 0.524 0.900 0.600 CA 1.562 31 residues pruned to eliminate duplicates Z: 27 24.562 1.951 0.642 0.556 0.923 0.615 CB 1.543 27 residues pruned to eliminate duplicates Z: 28 23.120 1.927 0.732 0.488 0.889 0.481 CB 1.519 28 residues pruned to eliminate duplicates Z: 15 18.781 1.906 1.047 0.527 0.857 0.714 CB 1.462 15 residues pruned to eliminate duplicates Z: 29 22.786 1.839 0.703 0.559 0.929 0.571 CB 1.399 29 residues pruned to eliminate duplicates Z: 14 9.388 1.652 0.619 0.463 0.769 0.538 CB 1.314 14 residues pruned to eliminate duplicates Z: 28 21.512 1.916 0.580 0.464 0.889 0.444 CB 1.595 28 residues pruned to eliminate duplicates Z: 21 25.638 2.003 0.766 0.537 0.950 0.700 CB 1.644 21 residues pruned to eliminate duplicates Z: 56 33.301 1.884 0.686 0.570 0.945 0.582 CB 1.398 97 residues pruned to eliminate duplicates Z: 6 4.210 1.538 0.741 0.416 0.800 0.600 CB 0.959 6 residues pruned to eliminate duplicates Z: 24 21.252 1.977 0.530 0.686 0.870 0.652 CB 1.419 24 residues pruned to eliminate duplicates Z: 31 13.770 1.743 0.617 0.425 0.800 0.467 CB 1.205 31 residues pruned to eliminate duplicates Z: 24 23.048 1.969 0.613 0.657 0.913 0.696 CB 1.433 24 residues pruned to eliminate duplicates Z: 28 25.130 1.981 0.597 0.702 0.926 0.778 CB 1.373 28 residues pruned to eliminate duplicates Z: 21 9.857 1.756 0.406 0.383 0.850 0.500 CB 1.190 21 residues pruned to eliminate duplicates Z: 25 10.711 1.717 0.456 0.404 0.792 0.542 CB 1.222 25 residues pruned to eliminate duplicates Z: 14 13.590 1.859 0.780 0.584 0.846 0.692 CB 1.242 14 residues pruned to eliminate duplicates Z: 29 26.948 1.963 0.653 0.664 0.929 0.750 CB 1.451 29 residues pruned to eliminate duplicates Z: 26 24.727 1.994 0.793 0.644 0.880 0.760 CB 1.374 26 residues pruned to eliminate duplicates Z: 27 21.620 1.940 0.730 0.568 0.923 0.692 CB 1.281 27 residues pruned to eliminate duplicates Z: 42 22.654 1.897 0.576 0.521 0.854 0.561 CB 1.357 42 residues pruned to eliminate duplicates Z: 29 27.265 1.963 0.767 0.660 0.929 0.750 CA 1.378 29 residues pruned to eliminate duplicates Z: 26 21.916 1.955 0.736 0.568 0.920 0.640 CB 1.314 26 residues pruned to eliminate duplicates Z: 28 27.214 2.006 0.694 0.715 0.926 0.778 CB 1.370 28 residues pruned to eliminate duplicates Z: 25 22.518 1.942 0.736 0.635 0.917 0.750 CA 1.311 25 residues pruned to eliminate duplicates Z: 26 25.700 1.912 0.695 0.675 0.920 0.720 CA 1.467 26 residues pruned to eliminate duplicates Z: 20 20.641 1.910 0.602 0.640 0.895 0.684 CB 1.518 20 residues pruned to eliminate duplicates Z: 28 24.276 1.940 0.642 0.701 0.926 0.815 CB 1.318 28 residues pruned to eliminate duplicates Z: 34 23.587 1.925 0.481 0.550 0.970 0.606 CB 1.413 34 residues pruned to eliminate duplicates Z: 15 18.623 1.967 0.529 0.836 0.929 0.643 CA 1.334 15 residues pruned to eliminate duplicates Z: 33 21.065 1.905 0.544 0.528 0.875 0.594 CB 1.407 33 residues pruned to eliminate duplicates Z: 17 19.570 1.987 0.819 0.663 0.875 0.750 CB 1.331 17 residues pruned to eliminate duplicates Z: 45 22.499 1.899 0.528 0.490 0.886 0.523 CB 1.332 45 residues pruned to eliminate duplicates Z: 32 22.714 1.937 0.634 0.538 0.903 0.645 CB 1.375 32 residues pruned to eliminate duplicates Z: 35 24.186 1.935 0.609 0.543 0.882 0.618 CB 1.449 35 residues pruned to eliminate duplicates Z: 29 24.102 2.003 0.527 0.541 0.893 0.607 CB 1.602 29 residues pruned to eliminate duplicates Z: 41 24.780 1.979 0.512 0.561 0.875 0.625 CB 1.411 41 residues pruned to eliminate duplicates Z: 43 27.482 1.984 0.573 0.527 0.905 0.619 CB 1.463 43 residues pruned to eliminate duplicates Z: 30 22.846 1.986 0.547 0.545 0.862 0.621 CB 1.532 30 residues pruned to eliminate duplicates Z: 29 27.264 1.938 0.809 0.513 0.964 0.429 CB 1.504 29 residues pruned to eliminate duplicates Z: 38 25.608 1.946 0.641 0.475 0.946 0.676 CB 1.429 38 residues pruned to eliminate duplicates Z: 22 9.606 1.736 0.360 0.322 0.810 0.381 CB 1.334 22 residues pruned to eliminate duplicates Z: 44 28.268 1.928 0.511 0.594 0.930 0.674 CB 1.453 46 residues pruned to eliminate duplicates 284 residues left after pruning, divided into chains as follows: A: 8 B: 14 C: 19 D: 10 E: 7 F: 6 G: 8 H: 10 I: 18 J: 14 K: 7 L: 104 M: 59 CC for partial structure against native data = 26.45 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.472, Connect. = 0.732 for dens.mod. cycle 1 = 0.300, Contrast = 0.551, Connect. = 0.758 for dens.mod. cycle 2 = 0.300, Contrast = 0.625, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.631, Connect. = 0.784 for dens.mod. cycle 4 = 0.300, Contrast = 0.637, Connect. = 0.786 for dens.mod. cycle 5 = 0.300, Contrast = 0.639, Connect. = 0.788 for dens.mod. cycle 6 = 0.300, Contrast = 0.641, Connect. = 0.790 for dens.mod. cycle 7 = 0.300, Contrast = 0.641, Connect. = 0.790 for dens.mod. cycle 8 = 0.300, Contrast = 0.641, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.641, Connect. = 0.792 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.07 - 3.99 - 3.48 - 3.15 - 2.92 - 2.75 - 2.61 - 2.49 - 2.39 - 2.30 0.659 0.721 0.694 0.688 0.669 0.669 0.644 0.597 0.535 0.523 0.769 0.852 0.830 0.836 0.837 0.837 0.807 0.748 0.669 0.642 N 2688 2682 2681 2731 2684 2603 2676 2802 2761 2408 Estimated mean FOM = 0.641 Pseudo-free CC = 66.29 % Best trace (cycle 2 with CC 32.90%) was saved as ./2gb5-2.3-parrot-noncs/2gb5-2.3-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.8 - Setup, data input and phasing 4.2 - FFTs and peak-searches 18.4 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 517.0 - Tripeptide search 3376.3 - Chain tracing 0.0 - NCS analysis 14.3 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 22:50:46 Total time: 3931.49 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 65.84 Used memory is bytes: 24017552