++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:10:18 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: ./2isb-1.7-parrot-noncs/2isb-1.7-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2isb-1.7-parrot-noncs/2isb-1.7-parrot-noncs.ins Phases from ./2isb-1.7-parrot-noncs/2isb-1.7-parrot-noncs.phi Native data from ./2isb-1.7-parrot-noncs/2isb-1.7-parrot-noncs.hkl Listing output to ./2isb-1.7-parrot-noncs/2isb-1.7-parrot-noncs.lst Phases output to ./2isb-1.7-parrot-noncs/2isb-1.7-parrot-noncs.phs Poly-Ala trace output to ./2isb-1.7-parrot-noncs/2isb-1.7-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 43 21 2 Allowed origin shift code: 9 25906 Reflections read from file ./2isb-1.7-parrot-noncs/2isb-1.7-parrot-noncs.phi 25906 Reflections read from file ./2isb-1.7-parrot-noncs/2isb-1.7-parrot-noncs.hkl 25906 Unique data, highest resolution = 1.660 Angstroms Anisotropic scaling: intensities multiplied by 0.000292h^2 +0.000292k^2 -0.000048l^2 +0.000000kl +0.000000hl +0.000000hk 32 Reflections with d > 1.860 and 0 in range 1.860 > d > 1.660 added Density sharpening factor set to 1.26 Fourier grid = 128 x 128 x 35 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.724 = 0.300, Contrast = 0.203, Connect. = 0.603 for dens.mod. cycle 1 = 0.300, Contrast = 0.453, Connect. = 0.700 for dens.mod. cycle 2 = 0.300, Contrast = 0.697, Connect. = 0.785 for dens.mod. cycle 3 = 0.300, Contrast = 0.755, Connect. = 0.802 for dens.mod. cycle 4 = 0.300, Contrast = 0.773, Connect. = 0.810 for dens.mod. cycle 5 = 0.300, Contrast = 0.781, Connect. = 0.814 for dens.mod. cycle 6 = 0.300, Contrast = 0.785, Connect. = 0.816 for dens.mod. cycle 7 = 0.300, Contrast = 0.787, Connect. = 0.818 for dens.mod. cycle 8 = 0.300, Contrast = 0.789, Connect. = 0.818 for dens.mod. cycle 9 = 0.300, Contrast = 0.788, Connect. = 0.819 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 973 peaks > 0.5 sigma used to seed fragment search Space for about 231 unique residues taking solvent into account 236 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 30.545 2.163 0.669 0.875 1.000 0.933 CB 1.589 B: 17 22.998 2.188 1.007 0.408 0.938 0.625 CB 1.538 C: 10 21.874 2.255 1.232 0.564 0.889 0.556 CB 1.531 D: 11 16.826 2.247 0.440 0.881 1.000 0.700 CB 1.191 E: 16 37.330 2.120 0.997 0.917 1.000 0.933 CA 1.607 16 residues pruned to eliminate duplicates F: 34 27.806 2.158 0.879 0.509 0.970 0.667 CB 1.220 G: 15 40.849 2.255 0.924 0.930 1.000 0.857 CA 1.760 15 residues pruned to eliminate duplicates H: 32 26.171 2.178 0.784 0.410 0.903 0.581 CB 1.471 I: 15 43.274 2.249 1.044 0.935 1.000 1.000 CA 1.754 16 residues pruned to eliminate duplicates J: 15 39.699 2.253 1.032 0.894 0.929 0.929 CA 1.790 15 residues pruned to eliminate duplicates K: 11 23.145 2.224 0.769 0.844 1.000 0.600 CB 1.384 11 residues pruned to eliminate duplicates L: 15 38.573 2.187 1.079 0.927 1.000 0.857 CB 1.589 15 residues pruned to eliminate duplicates M: 12 18.719 2.067 0.481 0.793 1.000 0.545 CB 1.425 12 residues pruned to eliminate duplicates N: 39 43.458 2.246 1.046 0.574 0.947 0.684 CB 1.507 34 residues pruned to eliminate duplicates O: 56 33.535 2.146 0.839 0.436 0.873 0.509 CB 1.402 37 residues pruned to eliminate duplicates P: 11 20.166 2.231 0.852 0.889 0.900 0.700 CB 1.235 11 residues pruned to eliminate duplicates Q: 10 19.174 2.360 0.917 0.617 0.778 0.667 CB 1.627 10 residues pruned to eliminate duplicates R: 15 36.932 2.279 0.794 0.891 1.000 0.929 CB 1.736 15 residues pruned to eliminate duplicates S: 22 32.689 2.431 0.896 0.574 0.905 0.571 CB 1.593 22 residues pruned to eliminate duplicates T: 11 20.747 2.108 0.723 0.809 1.000 0.500 CB 1.380 11 residues pruned to eliminate duplicates U: 13 12.998 1.941 0.558 0.587 0.917 0.750 CB 1.246 13 residues pruned to eliminate duplicates V: 16 30.968 2.104 0.646 0.918 1.000 0.867 CA 1.629 16 residues pruned to eliminate duplicates W: 11 18.025 2.231 0.577 0.837 0.900 0.600 CB 1.346 11 residues pruned to eliminate duplicates X: 15 38.393 2.276 0.901 0.879 1.000 0.857 CB 1.720 15 residues pruned to eliminate duplicates Y: 58 51.857 2.263 1.043 0.573 0.912 0.719 CB 1.517 39 residues pruned to eliminate duplicates Z: 22 28.884 2.295 0.897 0.608 0.810 0.524 CB 1.615 21 residues pruned to eliminate duplicates Z: 17 21.709 2.195 1.055 0.354 1.000 0.562 CB 1.409 16 residues pruned to eliminate duplicates Z: 16 27.547 2.041 0.933 0.805 1.000 0.533 CB 1.381 16 residues pruned to eliminate duplicates Z: 10 22.137 2.330 0.805 0.880 0.889 0.778 CB 1.430 10 residues pruned to eliminate duplicates Z: 6 12.427 2.202 0.299 0.859 1.000 0.800 CB 1.430 6 residues pruned to eliminate duplicates Z: 18 24.739 2.200 0.835 0.558 0.882 0.824 CB 1.592 18 residues pruned to eliminate duplicates Z: 8 11.638 1.845 0.374 0.870 1.000 0.714 CA 1.267 8 residues pruned to eliminate duplicates Z: 20 24.126 2.114 0.736 0.606 0.895 0.737 CB 1.524 20 residues pruned to eliminate duplicates Z: 10 12.993 1.806 0.422 0.878 0.889 0.889 CB 1.378 10 residues pruned to eliminate duplicates Z: 15 41.811 2.248 1.037 0.941 1.000 0.929 CA 1.694 15 residues pruned to eliminate duplicates Z: 46 41.780 2.216 1.038 0.544 0.889 0.511 CB 1.486 46 residues pruned to eliminate duplicates Z: 22 19.171 2.179 1.128 0.309 0.810 0.571 CB 1.378 22 residues pruned to eliminate duplicates Z: 39 19.471 1.992 0.605 0.420 0.816 0.500 CB 1.317 35 residues pruned to eliminate duplicates Z: 6 9.939 1.881 1.362 0.588 0.800 0.600 CB 1.149 6 residues pruned to eliminate duplicates Z: 16 34.218 2.088 0.948 0.866 1.000 0.667 CB 1.590 24 residues pruned to eliminate duplicates Z: 10 18.782 2.322 0.407 0.880 1.000 0.889 CB 1.388 14 residues pruned to eliminate duplicates Z: 11 16.375 2.123 0.254 0.785 1.000 0.700 CA 1.514 11 residues pruned to eliminate duplicates Z: 13 21.613 1.917 0.819 0.846 0.917 0.583 CA 1.450 12 residues pruned to eliminate duplicates Z: 30 29.339 2.141 0.917 0.573 0.828 0.517 CB 1.495 29 residues pruned to eliminate duplicates Z: 7 6.809 1.776 1.198 0.371 0.667 0.667 CB 1.226 7 residues pruned to eliminate duplicates Z: 6 6.866 1.855 1.180 0.583 0.800 0.800 CB 0.876 6 residues pruned to eliminate duplicates Z: 9 14.970 2.046 0.394 0.876 1.000 0.625 CA 1.349 9 residues pruned to eliminate duplicates Z: 9 10.102 1.979 0.306 0.839 0.750 0.500 CA 1.376 9 residues pruned to eliminate duplicates Z: 22 18.978 2.112 0.881 0.494 0.762 0.619 CB 1.377 22 residues pruned to eliminate duplicates Z: 13 16.876 1.805 0.684 0.794 1.000 0.583 CB 1.238 13 residues pruned to eliminate duplicates Z: 12 10.580 1.986 0.401 0.548 0.818 0.545 CB 1.337 12 residues pruned to eliminate duplicates Z: 21 29.587 1.878 0.957 0.835 0.900 0.800 CB 1.498 21 residues pruned to eliminate duplicates Z: 11 20.559 1.988 0.825 0.756 0.900 0.700 CA 1.585 11 residues pruned to eliminate duplicates Z: 9 10.308 2.037 0.184 0.845 0.875 0.750 CB 1.284 9 residues pruned to eliminate duplicates Z: 37 46.217 2.265 1.027 0.592 0.944 0.722 CB 1.627 37 residues pruned to eliminate duplicates Z: 17 24.905 2.206 0.774 0.644 0.875 0.812 CB 1.589 17 residues pruned to eliminate duplicates Z: 8 7.214 1.817 0.856 0.269 0.857 0.714 CB 1.227 8 residues pruned to eliminate duplicates Z: 45 39.166 2.221 0.997 0.552 0.864 0.659 CB 1.466 46 residues pruned to eliminate duplicates Z: 10 16.179 1.938 0.618 0.871 1.000 0.778 CB 1.254 10 residues pruned to eliminate duplicates Z: 57 36.327 2.244 0.883 0.488 0.875 0.571 CB 1.328 46 residues pruned to eliminate duplicates Z: 30 32.936 2.129 0.933 0.610 0.897 0.552 CB 1.492 30 residues pruned to eliminate duplicates Z: 21 27.039 2.110 1.095 0.576 0.850 0.800 CB 1.496 21 residues pruned to eliminate duplicates Z: 13 16.533 2.057 0.478 0.609 0.917 0.750 CB 1.544 13 residues pruned to eliminate duplicates Z: 57 54.110 2.290 1.033 0.572 0.929 0.714 CB 1.560 58 residues pruned to eliminate duplicates Z: 9 8.326 1.761 0.446 0.422 0.875 0.875 CB 1.433 Z: 9 11.498 1.992 0.909 0.500 0.750 0.500 CB 1.425 9 residues pruned to eliminate duplicates Z: 9 19.552 2.085 0.804 0.843 1.000 0.625 CA 1.368 9 residues pruned to eliminate duplicates Z: 8 15.220 2.086 0.570 0.876 1.000 0.571 CB 1.276 8 residues pruned to eliminate duplicates Z: 7 14.598 2.212 0.339 0.874 1.000 0.833 CB 1.464 7 residues pruned to eliminate duplicates Z: 29 14.736 1.962 0.685 0.341 0.786 0.536 CB 1.274 29 residues pruned to eliminate duplicates Z: 8 7.477 1.620 0.935 0.502 0.714 0.571 CB 1.258 8 residues pruned to eliminate duplicates Z: 56 40.816 2.197 0.829 0.561 0.927 0.600 CB 1.393 56 residues pruned to eliminate duplicates Z: 38 41.278 2.265 1.087 0.574 0.892 0.649 CB 1.499 38 residues pruned to eliminate duplicates Z: 16 12.196 1.860 0.651 0.376 0.933 0.400 CB 1.255 16 residues pruned to eliminate duplicates Z: 18 22.391 2.214 0.693 0.522 0.882 0.647 CB 1.607 18 residues pruned to eliminate duplicates Z: 28 28.235 2.127 0.965 0.531 0.852 0.593 CB 1.480 28 residues pruned to eliminate duplicates Z: 11 16.592 1.922 0.530 0.729 1.000 0.900 CB 1.451 11 residues pruned to eliminate duplicates Z: 17 23.904 2.209 1.149 0.436 0.938 0.500 CB 1.435 17 residues pruned to eliminate duplicates Z: 41 28.459 2.121 0.764 0.479 0.850 0.575 CB 1.445 41 residues pruned to eliminate duplicates Z: 10 9.142 1.600 0.233 0.709 1.000 0.889 CB 1.277 10 residues pruned to eliminate duplicates Z: 10 18.918 2.352 0.954 0.622 0.778 0.556 CB 1.573 10 residues pruned to eliminate duplicates Z: 7 6.246 1.480 0.591 0.552 0.833 0.667 N 1.234 7 residues pruned to eliminate duplicates Z: 25 17.774 1.978 0.722 0.471 0.833 0.667 CB 1.317 25 residues pruned to eliminate duplicates Z: 20 21.914 2.068 0.772 0.517 0.895 0.632 CB 1.508 20 residues pruned to eliminate duplicates Z: 35 33.756 2.248 0.892 0.553 0.941 0.765 CB 1.373 35 residues pruned to eliminate duplicates Z: 18 16.129 1.924 0.720 0.478 0.824 0.471 CB 1.469 18 residues pruned to eliminate duplicates Z: 11 25.429 1.923 1.204 0.847 0.900 0.700 CA 1.564 11 residues pruned to eliminate duplicates Z: 12 16.944 2.011 0.549 0.788 0.909 0.818 CB 1.400 12 residues pruned to eliminate duplicates Z: 6 7.495 1.596 0.596 0.829 0.800 0.600 N 1.238 6 residues pruned to eliminate duplicates Z: 14 48.164 2.353 1.204 0.933 1.000 0.846 CB 1.797 14 residues pruned to eliminate duplicates Z: 15 35.521 2.137 1.239 0.879 0.857 0.429 CB 1.678 15 residues pruned to eliminate duplicates Z: 27 22.081 2.097 0.881 0.471 0.885 0.538 CB 1.278 27 residues pruned to eliminate duplicates Z: 8 6.777 1.658 0.323 0.468 0.857 0.429 N 1.406 8 residues pruned to eliminate duplicates Z: 8 17.184 2.184 0.318 0.895 1.000 1.000 CB 1.618 8 residues pruned to eliminate duplicates Z: 43 35.572 2.192 0.893 0.562 0.905 0.690 CB 1.376 43 residues pruned to eliminate duplicates Z: 6 7.328 1.624 0.361 0.667 1.000 0.600 CA 1.270 5 residues pruned to eliminate duplicates Z: 8 14.790 1.774 0.601 0.811 1.000 0.857 CB 1.502 8 residues pruned to eliminate duplicates Z: 57 45.539 2.197 0.912 0.555 0.929 0.679 CB 1.478 57 residues pruned to eliminate duplicates Z: 7 5.185 1.562 0.429 0.603 0.833 0.667 CB 1.032 7 residues pruned to eliminate duplicates Z: 18 18.728 2.230 0.770 0.412 1.000 0.647 CB 1.262 18 residues pruned to eliminate duplicates Z: 8 17.610 2.137 0.481 0.871 1.000 0.857 CA 1.534 8 residues pruned to eliminate duplicates Z: 21 28.075 2.262 0.877 0.681 0.800 0.600 CB 1.565 21 residues pruned to eliminate duplicates Z: 13 14.053 2.213 0.976 0.407 0.917 0.667 CB 1.116 13 residues pruned to eliminate duplicates Z: 9 14.898 2.000 0.479 0.833 1.000 0.625 CB 1.336 9 residues pruned to eliminate duplicates Z: 9 5.471 1.696 0.678 0.303 0.875 0.625 CB 0.967 9 residues pruned to eliminate duplicates Z: 15 14.790 1.937 0.939 0.388 1.000 0.714 CB 1.186 15 residues pruned to eliminate duplicates Z: 8 20.623 2.296 0.623 0.756 1.000 0.429 CB 1.666 8 residues pruned to eliminate duplicates Z: 13 11.874 2.004 0.513 0.511 0.833 0.667 CB 1.341 13 residues pruned to eliminate duplicates Z: 6 7.994 1.741 0.279 0.833 1.000 0.800 CA 1.204 6 residues pruned to eliminate duplicates Z: 43 42.054 2.260 1.129 0.542 0.857 0.690 CB 1.509 43 residues pruned to eliminate duplicates Z: 12 16.450 2.047 0.634 0.557 0.909 0.545 CB 1.543 12 residues pruned to eliminate duplicates Z: 16 37.846 2.080 0.993 0.885 1.000 0.733 CB 1.702 16 residues pruned to eliminate duplicates Z: 6 8.562 1.780 0.634 0.771 1.000 1.000 CA 1.035 6 residues pruned to eliminate duplicates Z: 15 25.348 2.079 0.542 0.816 1.000 0.643 CA 1.605 15 residues pruned to eliminate duplicates Z: 44 41.869 2.216 1.053 0.564 0.884 0.721 CB 1.492 44 residues pruned to eliminate duplicates Z: 80 46.933 2.201 0.913 0.528 0.886 0.544 CB 1.377 80 residues pruned to eliminate duplicates Z: 9 23.441 2.314 0.513 0.901 1.000 0.875 CB 1.690 9 residues pruned to eliminate duplicates Z: 41 36.954 2.203 0.834 0.560 0.900 0.675 CB 1.516 41 residues pruned to eliminate duplicates Z: 24 24.004 2.197 0.781 0.531 0.870 0.652 CB 1.427 24 residues pruned to eliminate duplicates Z: 6 11.496 1.722 0.944 0.717 1.000 0.800 CB 1.263 6 residues pruned to eliminate duplicates Z: 21 19.487 2.052 0.563 0.502 0.900 0.650 CB 1.507 21 residues pruned to eliminate duplicates Z: 6 17.292 2.313 1.291 0.343 1.000 0.600 CB 1.731 6 residues pruned to eliminate duplicates Z: 6 3.202 1.464 0.636 0.291 0.800 0.800 N 0.946 Z: 34 31.114 2.197 0.795 0.504 0.909 0.697 CB 1.505 34 residues pruned to eliminate duplicates Z: 35 37.276 2.219 0.949 0.625 0.853 0.706 CB 1.540 35 residues pruned to eliminate duplicates Z: 15 20.599 1.986 0.688 0.700 0.857 0.786 CA 1.596 15 residues pruned to eliminate duplicates Z: 7 13.712 2.121 0.357 0.881 1.000 0.833 CB 1.409 7 residues pruned to eliminate duplicates Z: 14 36.401 2.286 0.885 0.922 1.000 1.000 CB 1.647 14 residues pruned to eliminate duplicates Z: 16 43.611 2.100 1.224 0.923 1.000 0.933 CA 1.694 16 residues pruned to eliminate duplicates Z: 34 29.156 2.202 0.689 0.509 0.939 0.545 CB 1.440 34 residues pruned to eliminate duplicates Z: 15 8.658 1.786 0.787 0.282 0.786 0.571 CB 1.180 15 residues pruned to eliminate duplicates Z: 8 4.203 1.519 0.583 0.381 0.857 0.714 CB 0.875 8 residues pruned to eliminate duplicates Z: 32 26.215 2.107 0.773 0.495 0.903 0.645 CB 1.402 32 residues pruned to eliminate duplicates Z: 16 37.068 2.128 0.973 0.938 0.933 0.867 CA 1.698 16 residues pruned to eliminate duplicates Z: 17 18.221 1.909 1.173 0.543 0.812 0.750 CB 1.295 17 residues pruned to eliminate duplicates Z: 26 38.709 2.229 1.022 0.724 0.880 0.760 CB 1.594 26 residues pruned to eliminate duplicates Z: 15 27.495 2.201 0.433 0.881 1.000 0.929 CB 1.688 15 residues pruned to eliminate duplicates Z: 20 10.342 1.815 1.008 0.353 0.684 0.579 CB 1.115 26 residues pruned to eliminate duplicates Z: 14 16.185 2.132 0.707 0.484 0.923 0.615 CB 1.358 14 residues pruned to eliminate duplicates Z: 35 28.827 2.091 0.771 0.528 1.000 0.735 CB 1.299 35 residues pruned to eliminate duplicates Z: 26 38.806 2.216 0.973 0.747 0.920 0.800 CB 1.548 26 residues pruned to eliminate duplicates Z: 44 44.943 2.189 1.148 0.531 0.907 0.605 CB 1.558 44 residues pruned to eliminate duplicates Z: 11 14.987 2.180 0.487 0.559 0.900 0.500 CB 1.535 11 residues pruned to eliminate duplicates Z: 6 9.290 1.809 0.755 0.575 0.800 0.600 CB 1.521 7 residues pruned to eliminate duplicates Z: 8 5.826 1.714 0.504 0.478 1.000 0.571 CB 0.873 8 residues pruned to eliminate duplicates Z: 11 17.230 2.203 0.507 0.858 1.000 0.800 CB 1.208 11 residues pruned to eliminate duplicates Z: 10 16.946 2.178 1.552 0.309 0.778 0.444 CA 1.615 10 residues pruned to eliminate duplicates Z: 17 19.290 1.828 0.548 0.776 0.938 0.750 CB 1.424 17 residues pruned to eliminate duplicates Z: 10 5.970 1.702 0.622 0.382 0.889 0.667 CB 0.920 10 residues pruned to eliminate duplicates Z: 11 19.462 2.221 0.594 0.854 1.000 0.800 CB 1.285 11 residues pruned to eliminate duplicates Z: 28 26.835 2.138 0.721 0.563 0.963 0.667 CB 1.371 28 residues pruned to eliminate duplicates Z: 17 27.064 1.999 0.889 0.810 0.938 0.562 CB 1.459 17 residues pruned to eliminate duplicates Z: 19 13.602 2.056 0.911 0.292 0.778 0.500 CB 1.324 19 residues pruned to eliminate duplicates Z: 6 11.908 1.635 0.997 0.838 1.000 0.600 CB 1.219 6 residues pruned to eliminate duplicates Z: 7 13.867 1.954 0.845 0.827 0.833 0.833 CA 1.420 7 residues pruned to eliminate duplicates Z: 29 23.156 2.081 0.697 0.401 0.929 0.500 CB 1.480 29 residues pruned to eliminate duplicates Z: 19 21.598 2.196 0.500 0.525 0.944 0.778 CB 1.596 19 residues pruned to eliminate duplicates Z: 15 28.663 2.112 0.678 0.813 1.000 0.643 CA 1.647 15 residues pruned to eliminate duplicates Z: 7 2.676 1.399 -0.070 0.473 0.833 0.667 CA 1.036 Z: 7 12.025 2.035 0.355 0.708 1.000 0.833 CB 1.475 7 residues pruned to eliminate duplicates Z: 9 9.168 1.780 0.209 0.640 1.000 0.875 CB 1.321 9 residues pruned to eliminate duplicates Z: 62 46.520 2.158 0.939 0.545 0.918 0.705 CB 1.483 62 residues pruned to eliminate duplicates Z: 19 26.157 2.233 0.924 0.458 1.000 0.667 CB 1.498 19 residues pruned to eliminate duplicates Z: 8 18.349 2.109 0.622 0.834 1.000 0.714 CA 1.519 8 residues pruned to eliminate duplicates Z: 23 18.951 2.195 1.041 0.420 0.773 0.545 CB 1.269 23 residues pruned to eliminate duplicates Z: 7 6.064 1.444 0.491 0.708 1.000 0.667 C 0.952 7 residues pruned to eliminate duplicates Z: 18 15.540 2.067 0.758 0.400 0.824 0.588 CB 1.400 18 residues pruned to eliminate duplicates Z: 6 6.987 1.929 0.125 0.648 1.000 0.800 CA 1.254 Z: 22 19.615 2.052 0.791 0.446 0.905 0.381 CB 1.361 22 residues pruned to eliminate duplicates Z: 12 15.855 2.180 0.888 0.461 0.909 0.727 CB 1.330 12 residues pruned to eliminate duplicates Z: 17 16.987 2.044 0.807 0.464 0.875 0.500 CB 1.363 17 residues pruned to eliminate duplicates Z: 6 3.823 1.496 0.221 0.541 0.800 0.400 CB 1.123 Z: 14 43.640 2.271 1.250 0.885 1.000 0.769 CB 1.710 14 residues pruned to eliminate duplicates Z: 14 34.646 2.204 0.931 0.939 1.000 0.923 CB 1.569 14 residues pruned to eliminate duplicates Z: 13 16.803 2.003 0.626 0.800 1.000 0.833 CB 1.146 13 residues pruned to eliminate duplicates Z: 14 43.691 2.275 1.169 0.928 1.000 0.769 CB 1.720 14 residues pruned to eliminate duplicates Z: 22 26.101 2.191 0.836 0.509 1.000 0.619 CB 1.403 22 residues pruned to eliminate duplicates Z: 10 19.621 2.358 0.748 0.547 0.889 0.889 CB 1.706 10 residues pruned to eliminate duplicates Z: 23 21.804 2.124 0.820 0.448 0.909 0.591 CB 1.395 23 residues pruned to eliminate duplicates Z: 20 13.067 1.969 0.694 0.385 0.789 0.368 CB 1.286 20 residues pruned to eliminate duplicates 173 residues left after pruning, divided into chains as follows: A: 166 B: 7 CC for partial structure against native data = 43.55 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.496, Connect. = 0.759 for dens.mod. cycle 1 = 0.300, Contrast = 0.584, Connect. = 0.789 for dens.mod. cycle 2 = 0.300, Contrast = 0.706, Connect. = 0.812 for dens.mod. cycle 3 = 0.300, Contrast = 0.728, Connect. = 0.815 for dens.mod. cycle 4 = 0.300, Contrast = 0.748, Connect. = 0.817 for dens.mod. cycle 5 = 0.300, Contrast = 0.757, Connect. = 0.818 for dens.mod. cycle 6 = 0.300, Contrast = 0.765, Connect. = 0.820 for dens.mod. cycle 7 = 0.300, Contrast = 0.770, Connect. = 0.821 for dens.mod. cycle 8 = 0.300, Contrast = 0.774, Connect. = 0.821 for dens.mod. cycle 9 = 0.300, Contrast = 0.776, Connect. = 0.821 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1007 peaks > 0.5 sigma used to seed fragment search Space for about 231 unique residues taking solvent into account 237 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 30.701 2.198 0.531 0.873 1.000 0.867 CB 1.717 B: 11 17.999 2.306 0.497 0.867 0.900 0.600 CB 1.340 C: 11 31.305 2.314 1.430 0.663 0.900 0.600 CB 1.682 D: 39 44.390 2.331 1.024 0.550 0.921 0.684 CB 1.579 16 residues pruned to eliminate duplicates E: 15 36.210 2.281 0.736 0.920 1.000 0.857 CB 1.721 15 residues pruned to eliminate duplicates F: 17 22.776 2.260 1.150 0.327 0.812 0.438 CB 1.744 G: 15 33.115 2.285 0.505 0.932 1.000 1.000 CA 1.798 15 residues pruned to eliminate duplicates H: 15 42.287 2.287 0.995 0.925 1.000 0.929 CB 1.739 15 residues pruned to eliminate duplicates I: 33 28.419 2.223 0.780 0.534 0.938 0.719 CB 1.309 J: 16 35.550 2.228 0.804 0.863 1.000 0.867 CB 1.676 16 residues pruned to eliminate duplicates K: 22 31.884 2.240 0.772 0.661 0.857 0.429 CB 1.762 22 residues pruned to eliminate duplicates L: 24 19.612 2.193 0.946 0.305 0.783 0.565 CB 1.521 16 residues pruned to eliminate duplicates M: 16 37.037 2.197 0.931 0.845 1.000 0.867 CB 1.676 16 residues pruned to eliminate duplicates N: 34 23.745 2.191 0.687 0.431 0.818 0.515 CB 1.468 12 residues pruned to eliminate duplicates O: 39 38.962 2.272 0.892 0.556 0.868 0.553 CB 1.604 40 residues pruned to eliminate duplicates P: 10 27.281 2.329 0.705 0.852 1.000 0.778 CA 1.694 10 residues pruned to eliminate duplicates Q: 15 41.716 2.282 0.948 0.923 1.000 0.929 CB 1.762 15 residues pruned to eliminate duplicates R: 38 42.107 2.337 0.905 0.573 0.919 0.703 CB 1.578 38 residues pruned to eliminate duplicates S: 6 4.723 1.730 0.401 0.782 0.600 0.600 CA 1.133 6 residues pruned to eliminate duplicates T: 24 20.397 2.160 1.007 0.235 0.913 0.435 CB 1.461 24 residues pruned to eliminate duplicates U: 16 24.522 2.089 0.634 0.860 0.867 0.600 CB 1.575 16 residues pruned to eliminate duplicates V: 9 23.100 2.437 0.411 0.865 1.000 0.750 CA 1.740 9 residues pruned to eliminate duplicates W: 61 48.368 2.290 0.752 0.537 0.933 0.700 CB 1.608 42 residues pruned to eliminate duplicates X: 9 13.417 2.012 0.320 0.875 1.000 0.750 CB 1.299 9 residues pruned to eliminate duplicates Y: 11 19.193 2.259 0.332 0.855 1.000 0.600 CB 1.489 11 residues pruned to eliminate duplicates Z: 6 9.028 2.022 0.249 0.822 0.800 0.600 CB 1.511 6 residues pruned to eliminate duplicates Z: 19 27.735 2.146 0.839 0.691 0.944 0.556 CB 1.472 19 residues pruned to eliminate duplicates Z: 11 13.701 2.054 0.394 0.565 1.000 0.800 CB 1.421 4 residues pruned to eliminate duplicates Z: 10 20.328 2.331 0.455 0.825 1.000 0.778 CA 1.507 10 residues pruned to eliminate duplicates Z: 16 30.772 2.136 0.556 0.913 1.000 0.867 CA 1.692 16 residues pruned to eliminate duplicates Z: 16 25.144 2.086 0.490 0.854 0.933 0.667 CB 1.653 16 residues pruned to eliminate duplicates Z: 16 28.811 2.137 0.605 0.801 1.000 0.667 CB 1.667 16 residues pruned to eliminate duplicates Z: 12 18.888 2.075 0.672 0.756 0.909 0.636 CB 1.437 12 residues pruned to eliminate duplicates Z: 17 22.312 2.237 1.200 0.378 0.750 0.500 CB 1.721 17 residues pruned to eliminate duplicates Z: 10 26.353 2.359 0.839 0.897 0.889 0.778 CA 1.631 10 residues pruned to eliminate duplicates Z: 10 23.820 2.338 0.551 0.889 1.000 0.667 CB 1.576 10 residues pruned to eliminate duplicates Z: 12 15.455 2.010 0.404 0.799 1.000 0.636 CB 1.271 12 residues pruned to eliminate duplicates Z: 15 34.344 2.226 0.793 0.892 1.000 0.714 CB 1.652 15 residues pruned to eliminate duplicates Z: 16 40.481 2.174 1.032 0.882 1.000 0.800 CB 1.711 16 residues pruned to eliminate duplicates Z: 26 31.913 2.178 0.891 0.636 0.920 0.600 CB 1.482 25 residues pruned to eliminate duplicates Z: 10 19.307 2.225 0.655 0.808 0.889 0.556 CB 1.503 10 residues pruned to eliminate duplicates Z: 59 45.123 2.268 0.812 0.530 0.862 0.672 CB 1.624 59 residues pruned to eliminate duplicates Z: 8 12.657 2.100 0.236 0.859 0.857 0.714 CB 1.582 8 residues pruned to eliminate duplicates Z: 12 10.766 1.864 0.797 0.436 0.818 0.636 CB 1.265 11 residues pruned to eliminate duplicates Z: 10 13.417 1.989 0.539 0.771 0.778 0.556 CB 1.478 10 residues pruned to eliminate duplicates Z: 20 23.998 2.177 0.883 0.571 0.842 0.842 CB 1.489 20 residues pruned to eliminate duplicates Z: 21 28.765 2.180 0.950 0.574 0.900 0.800 CB 1.565 21 residues pruned to eliminate duplicates Z: 20 26.446 2.247 0.599 0.637 0.895 0.842 CB 1.661 20 residues pruned to eliminate duplicates Z: 11 21.992 2.269 1.342 0.652 0.800 0.600 CB 1.420 11 residues pruned to eliminate duplicates Z: 33 29.858 2.237 0.754 0.480 0.906 0.625 CB 1.515 36 residues pruned to eliminate duplicates Z: 21 22.227 2.099 0.730 0.537 0.850 0.750 CB 1.554 21 residues pruned to eliminate duplicates Z: 9 20.253 2.094 0.589 0.876 1.000 0.750 CA 1.564 9 residues pruned to eliminate duplicates Z: 9 15.848 2.090 0.408 0.805 1.000 0.750 CB 1.459 9 residues pruned to eliminate duplicates Z: 7 18.684 2.245 0.546 0.894 1.000 1.000 CB 1.577 7 residues pruned to eliminate duplicates Z: 7 6.862 1.545 0.711 0.630 0.833 0.500 C 1.126 7 residues pruned to eliminate duplicates Z: 17 33.534 2.070 0.873 0.827 1.000 0.688 CB 1.630 24 residues pruned to eliminate duplicates Z: 31 23.040 1.991 0.686 0.507 0.900 0.667 CB 1.382 29 residues pruned to eliminate duplicates Z: 36 29.544 2.261 0.788 0.458 0.886 0.800 CB 1.456 36 residues pruned to eliminate duplicates Z: 20 29.873 2.294 0.853 0.616 0.895 0.789 CB 1.614 20 residues pruned to eliminate duplicates Z: 16 28.761 2.395 1.171 0.370 0.933 0.467 CB 1.758 17 residues pruned to eliminate duplicates Z: 9 8.243 1.863 0.438 0.354 0.875 0.500 CB 1.456 9 residues pruned to eliminate duplicates Z: 33 18.779 2.155 0.674 0.381 0.781 0.562 CB 1.337 33 residues pruned to eliminate duplicates Z: 18 23.654 2.251 0.575 0.547 0.941 0.706 CB 1.643 18 residues pruned to eliminate duplicates Z: 44 43.660 2.264 0.906 0.560 0.930 0.698 CB 1.565 44 residues pruned to eliminate duplicates Z: 10 23.746 2.401 1.269 0.650 0.778 0.667 CB 1.625 10 residues pruned to eliminate duplicates Z: 43 41.393 2.315 0.867 0.548 0.881 0.571 CB 1.601 43 residues pruned to eliminate duplicates Z: 11 21.019 1.992 0.907 0.806 0.900 0.600 CA 1.489 11 residues pruned to eliminate duplicates Z: 10 14.476 1.994 0.433 0.865 1.000 0.778 CB 1.238 10 residues pruned to eliminate duplicates Z: 58 49.136 2.308 0.879 0.570 0.877 0.702 CB 1.599 58 residues pruned to eliminate duplicates Z: 10 19.424 2.206 0.648 0.618 1.000 0.889 CB 1.593 10 residues pruned to eliminate duplicates Z: 7 11.040 1.812 0.818 0.509 1.000 0.833 CA 1.357 7 residues pruned to eliminate duplicates Z: 10 7.780 1.759 0.156 0.503 0.889 0.667 CB 1.431 Z: 15 45.401 2.283 1.117 0.934 1.000 0.857 CB 1.751 15 residues pruned to eliminate duplicates Z: 6 8.097 1.814 0.281 0.716 1.000 0.600 CA 1.281 6 residues pruned to eliminate duplicates Z: 8 20.013 2.254 0.463 0.908 1.000 0.857 CB 1.630 8 residues pruned to eliminate duplicates Z: 11 14.985 2.217 0.858 0.538 0.800 0.500 CB 1.385 11 residues pruned to eliminate duplicates Z: 44 44.595 2.291 0.945 0.590 0.907 0.721 CB 1.544 44 residues pruned to eliminate duplicates Z: 10 16.647 2.193 0.369 0.775 1.000 0.667 CB 1.449 10 residues pruned to eliminate duplicates Z: 40 30.094 2.198 0.896 0.497 0.795 0.487 CB 1.458 31 residues pruned to eliminate duplicates Z: 21 19.660 2.139 0.582 0.559 0.800 0.700 CB 1.533 21 residues pruned to eliminate duplicates Z: 7 5.857 1.653 0.184 0.647 0.833 0.833 C 1.278 7 residues pruned to eliminate duplicates Z: 23 23.826 2.266 0.654 0.502 0.864 0.591 CB 1.566 23 residues pruned to eliminate duplicates Z: 23 17.618 1.896 0.600 0.547 0.909 0.636 CB 1.301 33 residues pruned to eliminate duplicates Z: 9 11.578 1.990 0.309 0.863 0.875 0.750 CB 1.319 9 residues pruned to eliminate duplicates Z: 24 15.286 2.092 0.594 0.370 0.783 0.478 CB 1.404 24 residues pruned to eliminate duplicates Z: 22 11.219 1.988 0.385 0.340 0.762 0.476 CB 1.390 22 residues pruned to eliminate duplicates Z: 12 21.624 1.921 0.783 0.821 0.909 0.727 CA 1.586 12 residues pruned to eliminate duplicates Z: 55 46.353 2.219 0.926 0.578 0.889 0.778 CB 1.541 55 residues pruned to eliminate duplicates Z: 15 39.438 2.255 0.984 0.916 1.000 0.714 CB 1.664 15 residues pruned to eliminate duplicates Z: 17 26.382 2.298 1.211 0.390 0.875 0.438 CB 1.666 17 residues pruned to eliminate duplicates Z: 8 8.232 1.886 -0.063 0.726 1.000 0.857 CB 1.437 Z: 59 45.025 2.266 0.791 0.545 0.879 0.655 CB 1.584 59 residues pruned to eliminate duplicates Z: 10 11.750 2.124 0.350 0.696 0.778 0.778 CB 1.469 10 residues pruned to eliminate duplicates Z: 8 15.619 2.200 0.180 0.879 1.000 0.429 CB 1.649 8 residues pruned to eliminate duplicates Z: 15 39.202 2.246 0.839 0.922 1.000 0.929 CB 1.784 15 residues pruned to eliminate duplicates Z: 8 12.548 2.016 0.394 0.666 0.857 0.857 CB 1.688 8 residues pruned to eliminate duplicates Z: 8 14.300 2.061 0.529 0.854 0.857 0.429 CB 1.478 8 residues pruned to eliminate duplicates Z: 8 9.053 2.059 0.131 0.805 0.857 0.714 CB 1.313 8 residues pruned to eliminate duplicates Z: 13 6.969 1.789 0.753 0.327 0.667 0.583 CB 1.164 13 residues pruned to eliminate duplicates Z: 36 35.488 2.208 0.868 0.545 0.971 0.629 CB 1.433 36 residues pruned to eliminate duplicates Z: 10 25.746 2.244 0.679 0.906 1.000 0.667 CA 1.620 10 residues pruned to eliminate duplicates Z: 8 14.525 1.752 1.027 0.835 0.857 0.857 CA 1.351 8 residues pruned to eliminate duplicates Z: 13 18.000 2.295 0.455 0.593 0.917 0.750 CB 1.554 13 residues pruned to eliminate duplicates Z: 9 7.732 1.881 0.676 0.421 0.875 0.625 CB 1.076 9 residues pruned to eliminate duplicates Z: 10 23.447 2.347 1.217 0.667 0.889 0.667 CB 1.448 10 residues pruned to eliminate duplicates Z: 11 20.876 1.986 0.756 0.793 0.900 0.700 CA 1.626 11 residues pruned to eliminate duplicates Z: 8 6.191 1.739 0.495 0.472 0.857 0.571 CB 1.081 8 residues pruned to eliminate duplicates Z: 56 45.114 2.312 0.873 0.567 0.909 0.636 CB 1.449 58 residues pruned to eliminate duplicates Z: 39 44.087 2.239 0.946 0.576 0.921 0.737 CB 1.657 39 residues pruned to eliminate duplicates Z: 7 12.977 2.366 0.820 0.641 0.833 0.833 CB 1.294 7 residues pruned to eliminate duplicates Z: 28 45.920 2.295 0.970 0.704 0.926 0.741 CB 1.754 28 residues pruned to eliminate duplicates Z: 9 7.403 1.811 -0.130 0.579 1.000 0.750 CB 1.539 9 residues pruned to eliminate duplicates Z: 16 26.945 2.111 0.675 0.819 0.933 0.600 CB 1.598 16 residues pruned to eliminate duplicates Z: 9 15.366 1.980 0.474 0.852 1.000 0.875 CB 1.377 9 residues pruned to eliminate duplicates Z: 38 42.512 2.335 0.951 0.575 0.892 0.703 CB 1.599 38 residues pruned to eliminate duplicates Z: 13 15.075 1.888 0.787 0.519 0.833 0.750 CB 1.518 13 residues pruned to eliminate duplicates Z: 25 27.084 2.182 0.836 0.472 0.917 0.708 CB 1.549 25 residues pruned to eliminate duplicates Z: 26 27.033 2.209 0.585 0.573 0.920 0.720 CB 1.565 26 residues pruned to eliminate duplicates Z: 12 13.654 2.034 1.190 0.336 0.818 0.636 CB 1.351 12 residues pruned to eliminate duplicates Z: 13 18.631 1.933 0.626 0.854 0.917 0.667 CB 1.379 13 residues pruned to eliminate duplicates Z: 6 4.230 1.894 0.329 0.517 0.800 0.600 CB 0.924 6 residues pruned to eliminate duplicates Z: 16 35.287 2.134 0.828 0.906 1.000 0.933 CB 1.661 16 residues pruned to eliminate duplicates Z: 9 25.503 2.328 1.151 0.725 1.000 0.750 CB 1.470 9 residues pruned to eliminate duplicates Z: 13 13.650 2.000 0.535 0.465 0.917 0.667 CB 1.450 13 residues pruned to eliminate duplicates Z: 33 35.022 2.191 0.947 0.545 1.000 0.656 CB 1.389 33 residues pruned to eliminate duplicates Z: 11 24.061 2.259 0.509 0.852 1.000 0.800 CA 1.651 11 residues pruned to eliminate duplicates Z: 7 18.078 2.036 0.741 0.705 1.000 0.833 CB 1.728 7 residues pruned to eliminate duplicates Z: 25 32.101 2.210 0.856 0.591 0.958 0.500 CB 1.527 25 residues pruned to eliminate duplicates Z: 24 20.863 2.033 0.760 0.527 0.870 0.522 CB 1.361 24 residues pruned to eliminate duplicates Z: 9 5.939 1.883 0.608 0.381 0.625 0.625 CB 1.259 9 residues pruned to eliminate duplicates Z: 6 3.491 1.621 -0.018 0.644 0.800 0.600 N 1.072 Z: 12 18.621 2.296 1.419 0.314 0.818 0.364 CB 1.518 12 residues pruned to eliminate duplicates Z: 6 5.962 1.486 0.925 0.473 1.000 0.800 C 0.958 Z: 12 13.656 2.051 0.180 0.797 1.000 0.818 CB 1.311 12 residues pruned to eliminate duplicates Z: 6 2.872 1.606 -0.123 0.478 0.800 0.600 N 1.165 Z: 9 26.990 2.277 1.178 0.716 0.875 0.625 C 1.809 9 residues pruned to eliminate duplicates Z: 6 11.262 1.771 0.981 0.631 1.000 0.600 C 1.269 6 residues pruned to eliminate duplicates Z: 7 7.502 1.488 0.585 0.711 1.000 0.833 N 1.072 6 residues pruned to eliminate duplicates Z: 10 7.976 1.841 0.512 0.353 0.778 0.667 CB 1.441 10 residues pruned to eliminate duplicates Z: 50 39.867 2.177 0.914 0.505 0.857 0.653 CB 1.587 20 residues pruned to eliminate duplicates Z: 16 11.041 1.941 0.678 0.381 0.867 0.533 CB 1.146 16 residues pruned to eliminate duplicates Z: 8 10.598 1.937 0.178 0.740 1.000 0.714 CB 1.416 8 residues pruned to eliminate duplicates 6 1.628 1.325 0.128 0.291 0.800 0.600 N 0.770 ? Z: 6 13.138 1.696 0.986 0.803 1.000 0.400 CB 1.339 6 residues pruned to eliminate duplicates Z: 10 21.226 2.116 0.909 0.654 0.889 0.778 CA 1.708 10 residues pruned to eliminate duplicates Z: 22 21.873 2.032 0.723 0.500 0.952 0.571 CB 1.431 22 residues pruned to eliminate duplicates Z: 15 19.868 2.167 0.856 0.562 0.786 0.643 CA 1.583 15 residues pruned to eliminate duplicates Z: 10 24.395 2.399 1.085 0.624 0.889 0.667 CB 1.627 10 residues pruned to eliminate duplicates Z: 50 38.584 2.286 0.828 0.524 0.898 0.612 CB 1.434 50 residues pruned to eliminate duplicates Z: 9 13.622 2.003 0.319 0.829 1.000 0.625 CB 1.372 9 residues pruned to eliminate duplicates Z: 15 19.256 2.152 0.664 0.529 0.929 0.714 CB 1.503 15 residues pruned to eliminate duplicates Z: 15 10.749 1.889 0.810 0.489 0.714 0.500 CB 1.190 15 residues pruned to eliminate duplicates Z: 11 7.767 1.982 0.399 0.326 0.800 0.300 CB 1.341 11 residues pruned to eliminate duplicates Z: 21 22.146 2.119 0.615 0.518 0.900 0.700 CB 1.580 21 residues pruned to eliminate duplicates Z: 25 21.626 2.279 0.794 0.457 0.833 0.583 CB 1.354 25 residues pruned to eliminate duplicates Z: 12 16.844 2.010 0.478 0.601 1.000 0.727 CB 1.552 12 residues pruned to eliminate duplicates Z: 58 51.816 2.297 0.898 0.579 0.930 0.702 CB 1.570 58 residues pruned to eliminate duplicates Z: 10 16.106 1.952 0.544 0.883 1.000 0.667 CB 1.288 10 residues pruned to eliminate duplicates Z: 10 15.267 1.972 1.083 0.630 0.889 0.778 CB 1.233 10 residues pruned to eliminate duplicates Z: 20 25.032 2.097 0.957 0.510 0.842 0.737 CB 1.645 20 residues pruned to eliminate duplicates Z: 8 13.720 2.064 0.456 0.853 1.000 0.286 CB 1.276 8 residues pruned to eliminate duplicates Z: 54 30.187 1.963 0.806 0.441 0.868 0.604 CB 1.432 62 residues pruned to eliminate duplicates Z: 44 34.961 2.209 0.830 0.532 0.837 0.674 CB 1.527 44 residues pruned to eliminate duplicates Z: 8 9.510 1.928 0.318 0.631 1.000 0.857 CA 1.251 8 residues pruned to eliminate duplicates Z: 14 19.885 2.313 1.065 0.378 0.846 0.462 CB 1.553 14 residues pruned to eliminate duplicates Z: 25 38.888 2.262 1.022 0.693 0.875 0.792 CB 1.662 25 residues pruned to eliminate duplicates Z: 43 30.947 2.223 0.816 0.500 0.929 0.595 CB 1.274 43 residues pruned to eliminate duplicates Z: 20 13.644 1.910 0.568 0.471 0.947 0.684 CB 1.137 26 residues pruned to eliminate duplicates Z: 17 25.554 2.337 0.907 0.430 0.938 0.688 CB 1.644 17 residues pruned to eliminate duplicates Z: 32 29.860 2.177 0.794 0.514 1.000 0.613 CB 1.354 32 residues pruned to eliminate duplicates Z: 15 33.012 2.140 0.974 0.905 1.000 0.714 CB 1.486 15 residues pruned to eliminate duplicates Z: 19 32.429 2.323 1.146 0.602 0.833 0.833 CB 1.671 15 residues pruned to eliminate duplicates Z: 24 35.994 2.219 0.947 0.664 1.000 0.652 CB 1.493 24 residues pruned to eliminate duplicates Z: 9 6.736 1.713 0.671 0.216 0.875 0.250 CA 1.327 9 residues pruned to eliminate duplicates Z: 35 32.600 2.112 0.935 0.550 0.882 0.647 CB 1.476 35 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 16.753 2.077 0.388 0.677 1.000 0.667 CB 1.647 10 residues pruned to eliminate duplicates Z: 20 29.342 2.243 0.966 0.557 0.895 0.737 CB 1.614 20 residues pruned to eliminate duplicates Z: 19 28.503 2.328 0.795 0.511 0.944 0.667 CB 1.684 19 residues pruned to eliminate duplicates Z: 19 23.936 2.209 0.655 0.530 0.889 0.667 CB 1.685 19 residues pruned to eliminate duplicates Z: 22 24.297 2.224 0.803 0.458 0.857 0.619 CB 1.609 22 residues pruned to eliminate duplicates Z: 20 28.587 2.272 0.778 0.610 0.895 0.737 CB 1.634 20 residues pruned to eliminate duplicates Z: 59 47.350 2.287 0.763 0.561 0.914 0.690 CB 1.591 45 residues pruned to eliminate duplicates Z: 10 13.223 1.989 0.513 0.638 0.889 0.556 CB 1.448 10 residues pruned to eliminate duplicates Z: 21 27.703 2.109 0.803 0.545 0.950 0.700 CB 1.641 19 residues pruned to eliminate duplicates Z: 6 4.083 1.910 0.469 0.266 0.800 0.400 CB 1.061 Z: 6 4.755 1.799 0.983 0.197 0.600 0.400 CA 1.426 12 residues pruned to eliminate duplicates Z: 20 21.804 2.085 0.784 0.555 0.895 0.632 CB 1.425 20 residues pruned to eliminate duplicates Z: 21 21.276 2.077 0.721 0.502 0.850 0.650 CB 1.562 21 residues pruned to eliminate duplicates Z: 21 21.187 2.098 0.738 0.540 0.900 0.750 CB 1.387 21 residues pruned to eliminate duplicates Z: 20 34.138 2.291 1.065 0.628 0.895 0.842 CB 1.639 20 residues pruned to eliminate duplicates Z: 18 32.433 2.302 0.959 0.630 0.941 0.882 CB 1.639 18 residues pruned to eliminate duplicates Z: 25 42.184 2.310 0.901 0.727 0.875 0.792 CB 1.826 25 residues pruned to eliminate duplicates Z: 44 42.713 2.285 0.864 0.560 0.907 0.628 CB 1.590 44 residues pruned to eliminate duplicates Z: 38 41.438 2.338 0.789 0.578 0.946 0.676 CB 1.597 38 residues pruned to eliminate duplicates Z: 40 41.324 2.265 0.835 0.566 0.974 0.641 CB 1.532 40 residues pruned to eliminate duplicates Z: 40 36.719 2.294 0.695 0.556 0.897 0.641 CB 1.596 40 residues pruned to eliminate duplicates Z: 59 51.299 2.296 0.871 0.570 0.931 0.672 CB 1.574 59 residues pruned to eliminate duplicates Z: 46 40.587 2.267 0.783 0.551 0.911 0.667 CB 1.562 46 residues pruned to eliminate duplicates Z: 47 41.992 2.211 0.877 0.544 0.891 0.630 CB 1.603 47 residues pruned to eliminate duplicates Z: 39 44.365 2.332 0.954 0.574 0.947 0.658 CB 1.552 39 residues pruned to eliminate duplicates Z: 59 45.908 2.238 0.872 0.599 0.845 0.655 CB 1.551 59 residues pruned to eliminate duplicates Z: 39 37.166 2.300 0.834 0.534 0.868 0.684 CB 1.592 39 residues pruned to eliminate duplicates Z: 35 39.788 2.238 0.817 0.628 0.882 0.765 CB 1.686 35 residues pruned to eliminate duplicates Z: 48 40.785 2.187 0.847 0.530 0.915 0.617 CB 1.563 48 residues pruned to eliminate duplicates Z: 63 46.754 2.220 0.842 0.519 0.903 0.694 CB 1.577 64 residues pruned to eliminate duplicates Z: 16 39.857 2.213 1.021 0.884 1.000 0.867 CB 1.662 Z: 14 47.830 2.407 1.063 0.933 1.000 0.923 CB 1.865 30 residues pruned to eliminate duplicates Z: 58 52.757 2.289 0.912 0.560 0.965 0.737 CB 1.561 58 residues pruned to eliminate duplicates Z: 16 38.296 2.216 1.100 0.870 1.000 0.867 CB 1.551 16 residues pruned to eliminate duplicates Z: 39 39.535 2.325 0.970 0.551 0.842 0.684 CB 1.582 39 residues pruned to eliminate duplicates Z: 37 42.215 2.319 0.998 0.566 0.889 0.694 CB 1.602 37 residues pruned to eliminate duplicates Z: 52 37.770 2.111 0.804 0.518 0.902 0.647 CB 1.512 52 residues pruned to eliminate duplicates Z: 49 44.684 2.281 0.974 0.534 0.875 0.729 CB 1.583 49 residues pruned to eliminate duplicates Z: 41 36.767 2.245 0.917 0.509 0.900 0.625 CB 1.487 41 residues pruned to eliminate duplicates Z: 56 44.570 2.270 0.897 0.563 0.855 0.655 CB 1.536 56 residues pruned to eliminate duplicates Z: 39 40.938 2.320 0.933 0.519 0.868 0.632 CB 1.674 39 residues pruned to eliminate duplicates Z: 61 45.948 2.256 0.779 0.545 0.900 0.700 CB 1.571 61 residues pruned to eliminate duplicates Z: 9 8.522 1.834 0.260 0.557 1.000 0.625 CB 1.233 9 residues pruned to eliminate duplicates Z: 40 42.837 2.289 0.945 0.561 0.923 0.667 CB 1.572 40 residues pruned to eliminate duplicates Z: 21 18.124 2.074 0.958 0.371 0.900 0.500 CB 1.273 21 residues pruned to eliminate duplicates Z: 40 46.381 2.287 0.991 0.582 0.949 0.744 CB 1.590 40 residues pruned to eliminate duplicates Z: 45 40.856 2.266 0.944 0.544 0.909 0.659 CB 1.473 45 residues pruned to eliminate duplicates Z: 43 41.878 2.270 0.903 0.548 0.905 0.714 CB 1.578 43 residues pruned to eliminate duplicates Z: 39 42.140 2.319 0.976 0.563 0.895 0.658 CB 1.569 39 residues pruned to eliminate duplicates Z: 58 52.924 2.314 1.045 0.580 0.877 0.737 CB 1.563 58 residues pruned to eliminate duplicates Z: 41 44.298 2.292 1.013 0.539 0.900 0.600 CB 1.623 41 residues pruned to eliminate duplicates Z: 40 44.065 2.271 1.037 0.574 0.897 0.692 CB 1.583 40 residues pruned to eliminate duplicates Z: 39 43.070 2.302 1.009 0.549 0.921 0.684 CB 1.563 39 residues pruned to eliminate duplicates Z: 108 58.895 2.294 0.819 0.527 0.897 0.645 CB 1.481 108 residues pruned to eliminate duplicates Z: 7 9.627 1.802 0.600 0.715 0.833 0.833 CB 1.346 7 residues pruned to eliminate duplicates Z: 6 10.975 1.962 0.493 0.688 1.000 0.800 CB 1.411 6 residues pruned to eliminate duplicates Z: 26 21.197 2.157 0.655 0.439 0.840 0.440 CB 1.505 26 residues pruned to eliminate duplicates Z: 36 25.255 2.070 0.599 0.431 0.914 0.629 CB 1.515 36 residues pruned to eliminate duplicates Z: 30 23.378 2.171 0.672 0.554 0.759 0.483 CB 1.495 30 residues pruned to eliminate duplicates Z: 36 29.062 2.103 0.713 0.486 0.914 0.400 CB 1.514 36 residues pruned to eliminate duplicates Z: 41 29.333 2.192 0.680 0.472 0.925 0.700 CB 1.401 41 residues pruned to eliminate duplicates Z: 73 49.951 2.214 0.923 0.538 0.889 0.667 CB 1.498 73 residues pruned to eliminate duplicates Z: 30 34.372 2.236 0.744 0.622 0.966 0.690 CB 1.512 30 residues pruned to eliminate duplicates Z: 73 45.288 2.227 0.916 0.529 0.833 0.653 CB 1.459 73 residues pruned to eliminate duplicates Z: 30 28.448 2.173 0.776 0.551 0.897 0.414 CB 1.452 30 residues pruned to eliminate duplicates Z: 35 24.060 2.090 0.619 0.405 0.912 0.588 CB 1.478 35 residues pruned to eliminate duplicates Z: 32 28.089 2.137 0.639 0.558 0.968 0.677 CB 1.407 32 residues pruned to eliminate duplicates Z: 28 32.133 2.218 0.847 0.573 0.963 0.630 CB 1.461 28 residues pruned to eliminate duplicates Z: 30 28.682 2.216 0.799 0.540 0.862 0.621 CB 1.490 30 residues pruned to eliminate duplicates Z: 25 31.368 2.224 0.889 0.566 1.000 0.667 CB 1.430 25 residues pruned to eliminate duplicates Z: 33 30.171 2.157 0.700 0.529 0.938 0.594 CB 1.508 33 residues pruned to eliminate duplicates Z: 23 25.934 2.227 0.768 0.472 0.955 0.682 CB 1.513 23 residues pruned to eliminate duplicates Z: 30 33.454 2.208 0.803 0.598 0.966 0.552 CB 1.472 30 residues pruned to eliminate duplicates Z: 29 28.359 2.221 0.773 0.568 0.893 0.536 CB 1.427 29 residues pruned to eliminate duplicates Z: 28 29.316 2.167 0.816 0.535 0.963 0.593 CB 1.439 28 residues pruned to eliminate duplicates Z: 25 30.166 2.269 0.771 0.567 0.958 0.542 CB 1.498 25 residues pruned to eliminate duplicates Z: 25 32.663 2.272 0.836 0.591 0.958 0.708 CB 1.529 25 residues pruned to eliminate duplicates Z: 35 29.521 2.126 0.697 0.544 0.971 0.559 CB 1.386 35 residues pruned to eliminate duplicates Z: 36 29.914 2.234 0.832 0.513 0.886 0.629 CB 1.377 36 residues pruned to eliminate duplicates Z: 28 28.058 2.185 0.762 0.517 0.926 0.630 CB 1.489 28 residues pruned to eliminate duplicates Z: 37 26.067 2.026 0.625 0.447 0.944 0.556 CB 1.476 37 residues pruned to eliminate duplicates Z: 34 28.987 2.114 0.642 0.530 0.939 0.697 CB 1.502 34 residues pruned to eliminate duplicates Z: 39 32.204 2.105 0.849 0.485 0.921 0.553 CB 1.480 39 residues pruned to eliminate duplicates Z: 33 24.880 2.137 0.635 0.496 0.906 0.625 CB 1.395 33 residues pruned to eliminate duplicates Z: 39 30.678 2.230 0.755 0.513 0.895 0.658 CB 1.402 39 residues pruned to eliminate duplicates Z: 24 21.387 2.380 0.761 0.423 0.826 0.609 CB 1.396 24 residues pruned to eliminate duplicates Z: 12 13.025 2.266 0.917 0.412 0.909 0.455 CB 1.091 12 residues pruned to eliminate duplicates Z: 36 28.557 2.255 0.928 0.445 0.886 0.543 CB 1.326 36 residues pruned to eliminate duplicates Z: 35 30.901 2.214 0.748 0.524 0.971 0.706 CB 1.378 35 residues pruned to eliminate duplicates Z: 50 36.543 2.269 0.830 0.484 0.918 0.551 CB 1.391 50 residues pruned to eliminate duplicates Z: 34 35.162 2.218 0.881 0.560 1.000 0.576 CB 1.384 34 residues pruned to eliminate duplicates Z: 34 27.920 2.265 0.738 0.539 0.909 0.667 CB 1.308 34 residues pruned to eliminate duplicates Z: 21 31.491 2.514 0.654 0.575 0.900 0.550 CB 1.750 21 residues pruned to eliminate duplicates Z: 15 18.505 2.315 0.638 0.484 0.929 0.643 CB 1.427 15 residues pruned to eliminate duplicates Z: 96 46.050 2.274 0.780 0.450 0.863 0.526 CB 1.423 96 residues pruned to eliminate duplicates Z: 49 38.025 2.310 0.793 0.510 0.938 0.625 CB 1.400 49 residues pruned to eliminate duplicates Z: 53 39.652 2.255 0.806 0.537 0.923 0.635 CB 1.410 53 residues pruned to eliminate duplicates Z: 49 38.663 2.315 0.885 0.519 0.896 0.688 CB 1.402 49 residues pruned to eliminate duplicates Z: 53 40.679 2.309 0.859 0.519 0.904 0.615 CB 1.427 53 residues pruned to eliminate duplicates Z: 55 51.402 2.354 0.906 0.565 0.981 0.574 CB 1.492 55 residues pruned to eliminate duplicates Z: 63 43.759 2.283 0.904 0.438 0.887 0.581 CB 1.536 63 residues pruned to eliminate duplicates Z: 49 39.327 2.314 0.848 0.509 0.938 0.667 CB 1.403 49 residues pruned to eliminate duplicates Z: 57 47.840 2.331 0.932 0.536 0.946 0.536 CB 1.448 57 residues pruned to eliminate duplicates Z: 31 21.568 2.113 0.770 0.425 0.867 0.467 CB 1.313 31 residues pruned to eliminate duplicates Z: 90 59.249 2.314 0.953 0.538 0.910 0.607 CB 1.471 90 residues pruned to eliminate duplicates Z: 58 45.121 2.332 0.919 0.516 0.895 0.579 CB 1.469 58 residues pruned to eliminate duplicates Z: 59 42.170 2.277 0.751 0.561 0.879 0.534 CB 1.488 59 residues pruned to eliminate duplicates Z: 22 29.727 2.339 0.754 0.578 0.857 0.333 CB 1.711 22 residues pruned to eliminate duplicates Z: 10 26.324 2.448 1.343 0.619 0.778 0.556 CB 1.758 10 residues pruned to eliminate duplicates Z: 23 24.694 2.142 0.796 0.459 0.909 0.591 CB 1.569 23 residues pruned to eliminate duplicates Z: 61 47.452 2.241 0.896 0.550 0.867 0.600 CB 1.585 61 residues pruned to eliminate duplicates Z: 11 22.873 2.340 1.203 0.588 0.800 0.500 CB 1.612 11 residues pruned to eliminate duplicates Z: 10 22.794 2.386 0.873 0.603 0.889 0.556 CB 1.735 10 residues pruned to eliminate duplicates Z: 13 17.826 2.333 1.156 0.490 0.750 0.583 CB 1.379 13 residues pruned to eliminate duplicates Z: 25 14.734 2.104 0.444 0.448 0.833 0.458 CB 1.252 25 residues pruned to eliminate duplicates Z: 32 19.979 2.205 0.520 0.408 0.839 0.581 CB 1.405 32 residues pruned to eliminate duplicates Z: 35 22.011 2.072 0.573 0.375 0.853 0.500 CB 1.551 35 residues pruned to eliminate duplicates Z: 33 24.896 2.178 0.847 0.407 0.844 0.500 CB 1.430 33 residues pruned to eliminate duplicates Z: 22 21.031 2.209 0.875 0.405 0.857 0.476 CB 1.430 22 residues pruned to eliminate duplicates Z: 31 28.311 2.214 1.005 0.454 0.833 0.567 CB 1.465 31 residues pruned to eliminate duplicates Z: 20 25.046 2.198 0.849 0.467 0.947 0.684 CB 1.544 20 residues pruned to eliminate duplicates Z: 37 21.363 2.105 0.716 0.407 0.833 0.611 CB 1.303 37 residues pruned to eliminate duplicates Z: 19 11.012 2.041 0.639 0.309 0.833 0.611 CB 1.151 19 residues pruned to eliminate duplicates Z: 79 43.777 2.265 0.840 0.482 0.859 0.590 CB 1.410 79 residues pruned to eliminate duplicates Z: 119 63.209 2.311 0.889 0.522 0.873 0.610 CB 1.493 119 residues pruned to eliminate duplicates Z: 21 20.781 2.149 0.772 0.437 0.900 0.450 CB 1.447 21 residues pruned to eliminate duplicates Z: 31 22.218 2.157 0.628 0.408 0.867 0.500 CB 1.468 31 residues pruned to eliminate duplicates Z: 83 44.985 2.270 0.822 0.476 0.866 0.524 CB 1.421 83 residues pruned to eliminate duplicates Z: 38 29.739 2.230 0.884 0.443 0.865 0.568 CB 1.427 38 residues pruned to eliminate duplicates Z: 21 20.269 2.247 0.719 0.446 0.850 0.650 CB 1.459 21 residues pruned to eliminate duplicates Z: 31 21.509 2.192 0.664 0.393 0.833 0.500 CB 1.447 31 residues pruned to eliminate duplicates Z: 29 25.072 2.183 0.770 0.449 0.857 0.571 CB 1.507 29 residues pruned to eliminate duplicates Z: 29 19.764 2.132 0.670 0.431 0.821 0.429 CB 1.372 29 residues pruned to eliminate duplicates Z: 21 19.526 2.187 0.667 0.450 0.900 0.700 CB 1.400 21 residues pruned to eliminate duplicates Z: 33 23.623 2.262 0.836 0.410 0.812 0.469 CB 1.360 33 residues pruned to eliminate duplicates Z: 27 26.089 2.177 0.836 0.442 0.923 0.538 CB 1.473 27 residues pruned to eliminate duplicates Z: 36 19.793 2.152 0.738 0.323 0.771 0.371 CB 1.410 36 residues pruned to eliminate duplicates Z: 29 22.515 2.201 0.695 0.407 0.857 0.536 CB 1.468 29 residues pruned to eliminate duplicates Z: 32 27.140 2.108 0.770 0.465 0.935 0.484 CB 1.447 32 residues pruned to eliminate duplicates Z: 35 28.163 2.264 0.783 0.434 0.882 0.559 CB 1.452 35 residues pruned to eliminate duplicates Z: 34 26.580 2.206 0.752 0.411 0.879 0.515 CB 1.495 34 residues pruned to eliminate duplicates Z: 7 3.976 1.680 0.715 0.380 0.833 0.667 CA 0.768 7 residues pruned to eliminate duplicates Z: 9 10.154 2.020 1.070 0.299 0.750 0.625 CB 1.433 9 residues pruned to eliminate duplicates Z: 35 33.021 2.260 0.796 0.453 0.941 0.794 CB 1.555 35 residues pruned to eliminate duplicates Z: 35 24.429 2.160 0.584 0.432 0.912 0.618 CB 1.440 35 residues pruned to eliminate duplicates Z: 8 10.105 2.027 0.818 0.334 0.857 0.571 CB 1.449 8 residues pruned to eliminate duplicates Z: 30 34.635 2.300 1.015 0.407 0.966 0.483 CB 1.584 30 residues pruned to eliminate duplicates Z: 26 21.885 2.124 0.969 0.292 0.920 0.480 CB 1.436 26 residues pruned to eliminate duplicates Z: 17 21.759 2.279 0.975 0.362 0.875 0.375 CB 1.603 17 residues pruned to eliminate duplicates Z: 22 16.528 2.033 1.061 0.268 0.810 0.476 CB 1.385 21 residues pruned to eliminate duplicates Z: 6 15.032 2.068 1.284 0.396 1.000 0.400 CA 1.589 6 residues pruned to eliminate duplicates Z: 32 31.849 2.378 0.925 0.380 0.871 0.419 CB 1.631 17 residues pruned to eliminate duplicates Z: 6 9.530 1.831 1.330 0.392 1.000 0.400 CA 1.120 6 residues pruned to eliminate duplicates Z: 20 21.955 2.171 1.079 0.270 0.947 0.368 CB 1.529 20 residues pruned to eliminate duplicates Z: 40 28.391 2.197 0.900 0.397 0.821 0.513 CB 1.480 40 residues pruned to eliminate duplicates Z: 16 22.785 2.350 1.089 0.334 0.867 0.467 CB 1.658 16 residues pruned to eliminate duplicates Z: 17 25.586 2.301 1.227 0.346 0.875 0.375 CB 1.686 17 residues pruned to eliminate duplicates Z: 24 19.490 2.153 0.877 0.287 0.913 0.435 CB 1.400 24 residues pruned to eliminate duplicates Z: 17 22.603 2.319 1.174 0.333 0.812 0.375 CB 1.657 17 residues pruned to eliminate duplicates Z: 18 26.290 2.244 1.241 0.387 0.882 0.471 CB 1.620 18 residues pruned to eliminate duplicates Z: 17 27.978 2.327 1.296 0.342 0.938 0.438 CB 1.658 17 residues pruned to eliminate duplicates Z: 18 25.121 2.246 1.228 0.390 0.882 0.529 CB 1.550 18 residues pruned to eliminate duplicates Z: 18 22.468 2.192 1.314 0.314 0.882 0.353 CB 1.495 18 residues pruned to eliminate duplicates Z: 10 8.589 1.698 0.375 0.568 0.889 0.667 CB 1.291 6 1.647 1.545 -0.022 0.259 0.600 0.400 CB 1.070 ? 172 residues left after pruning, divided into chains as follows: A: 165 B: 7 CC for partial structure against native data = 43.40 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.499, Connect. = 0.758 for dens.mod. cycle 1 = 0.300, Contrast = 0.582, Connect. = 0.788 for dens.mod. cycle 2 = 0.300, Contrast = 0.705, Connect. = 0.812 for dens.mod. cycle 3 = 0.300, Contrast = 0.727, Connect. = 0.815 for dens.mod. cycle 4 = 0.300, Contrast = 0.744, Connect. = 0.817 for dens.mod. cycle 5 = 0.300, Contrast = 0.754, Connect. = 0.819 for dens.mod. cycle 6 = 0.300, Contrast = 0.762, Connect. = 0.820 for dens.mod. cycle 7 = 0.300, Contrast = 0.767, Connect. = 0.821 for dens.mod. cycle 8 = 0.300, Contrast = 0.770, Connect. = 0.822 for dens.mod. cycle 9 = 0.300, Contrast = 0.773, Connect. = 0.822 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1030 peaks > 0.5 sigma used to seed fragment search Space for about 231 unique residues taking solvent into account 232 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 23.491 2.402 1.188 0.645 0.778 0.556 CB 1.673 B: 15 30.980 2.238 0.625 0.883 1.000 0.929 CB 1.647 C: 59 50.924 2.271 1.014 0.572 0.897 0.690 CB 1.521 15 residues pruned to eliminate duplicates D: 11 21.982 2.162 0.745 0.764 1.000 0.800 CB 1.458 E: 16 36.519 2.182 0.777 0.928 1.000 0.933 CB 1.703 16 residues pruned to eliminate duplicates F: 40 33.618 2.207 0.839 0.530 0.923 0.692 CB 1.396 4 residues pruned to eliminate duplicates G: 22 19.620 2.187 0.784 0.311 0.857 0.524 CB 1.578 H: 15 37.584 2.282 0.819 0.923 1.000 0.929 CB 1.700 15 residues pruned to eliminate duplicates I: 16 32.610 2.223 0.652 0.863 1.000 0.867 CB 1.681 16 residues pruned to eliminate duplicates J: 14 42.295 2.418 0.736 0.943 1.000 1.000 CB 1.937 14 residues pruned to eliminate duplicates K: 33 24.775 2.148 0.803 0.364 0.906 0.656 CB 1.445 22 residues pruned to eliminate duplicates L: 15 14.654 2.088 0.585 0.405 0.857 0.500 CA 1.525 14 residues pruned to eliminate duplicates M: 12 25.250 2.232 0.934 0.548 0.909 0.455 CA 1.852 11 residues pruned to eliminate duplicates N: 15 36.934 2.277 0.808 0.925 1.000 1.000 CB 1.682 15 residues pruned to eliminate duplicates O: 16 35.452 2.225 0.813 0.885 1.000 0.933 CB 1.638 16 residues pruned to eliminate duplicates P: 10 13.002 1.887 0.280 0.866 0.889 0.889 CB 1.477 12 residues pruned to eliminate duplicates Q: 56 52.545 2.303 0.922 0.590 0.927 0.782 CB 1.584 54 residues pruned to eliminate duplicates R: 21 27.134 2.219 0.845 0.623 0.850 0.800 CB 1.551 21 residues pruned to eliminate duplicates S: 14 46.745 2.424 1.010 0.935 1.000 1.000 CB 1.854 14 residues pruned to eliminate duplicates T: 20 16.290 2.073 0.582 0.367 0.895 0.632 CB 1.469 20 residues pruned to eliminate duplicates U: 11 19.265 2.285 0.359 0.891 1.000 0.800 CB 1.410 11 residues pruned to eliminate duplicates V: 16 18.857 1.974 0.504 0.876 0.867 0.400 CB 1.375 16 residues pruned to eliminate duplicates W: 40 36.968 2.261 0.907 0.532 0.846 0.692 CB 1.573 40 residues pruned to eliminate duplicates X: 16 34.133 2.178 0.877 0.909 0.933 0.800 CB 1.639 16 residues pruned to eliminate duplicates Y: 10 20.561 2.272 0.414 0.751 1.000 0.778 CA 1.706 10 residues pruned to eliminate duplicates Z: 8 14.902 2.236 0.194 0.869 1.000 0.714 CA 1.540 8 residues pruned to eliminate duplicates Z: 17 26.847 2.316 1.338 0.360 0.875 0.562 CB 1.647 18 residues pruned to eliminate duplicates Z: 16 27.326 2.111 0.496 0.859 1.000 0.533 CB 1.643 16 residues pruned to eliminate duplicates Z: 10 26.168 2.388 0.721 0.834 1.000 0.667 CB 1.591 11 residues pruned to eliminate duplicates Z: 15 32.149 2.260 0.588 0.931 1.000 0.929 CB 1.673 15 residues pruned to eliminate duplicates Z: 10 17.864 2.285 0.957 0.638 0.778 0.444 CB 1.504 10 residues pruned to eliminate duplicates Z: 22 19.876 2.048 0.825 0.486 0.857 0.524 CB 1.373 22 residues pruned to eliminate duplicates Z: 38 30.931 2.234 0.764 0.511 0.919 0.595 CB 1.389 38 residues pruned to eliminate duplicates Z: 11 20.316 2.300 0.563 0.863 0.900 0.800 CB 1.457 11 residues pruned to eliminate duplicates Z: 35 24.113 2.159 0.641 0.400 0.853 0.618 CB 1.520 15 residues pruned to eliminate duplicates Z: 17 30.802 2.041 0.804 0.796 1.000 0.625 CB 1.614 17 residues pruned to eliminate duplicates Z: 18 29.476 2.026 0.611 0.835 1.000 0.647 CA 1.640 18 residues pruned to eliminate duplicates Z: 8 14.508 2.225 0.065 0.883 1.000 0.857 CA 1.672 8 residues pruned to eliminate duplicates Z: 26 16.909 2.114 0.832 0.304 0.800 0.440 CB 1.357 26 residues pruned to eliminate duplicates Z: 10 18.574 2.296 0.543 0.894 0.889 0.778 CB 1.411 9 residues pruned to eliminate duplicates Z: 15 40.448 2.310 0.941 0.898 1.000 0.857 CB 1.725 15 residues pruned to eliminate duplicates Z: 14 13.610 1.951 0.565 0.462 0.769 0.615 C 1.669 14 residues pruned to eliminate duplicates Z: 20 22.501 2.104 1.067 0.362 0.895 0.579 CB 1.539 20 residues pruned to eliminate duplicates Z: 9 11.260 2.010 0.182 0.816 0.875 0.500 CB 1.456 11 residues pruned to eliminate duplicates Z: 7 15.246 2.277 0.091 0.898 1.000 1.000 CB 1.792 7 residues pruned to eliminate duplicates Z: 39 23.981 2.017 0.833 0.383 0.842 0.579 CB 1.414 37 residues pruned to eliminate duplicates Z: 20 18.397 1.939 0.724 0.491 0.895 0.526 CB 1.423 20 residues pruned to eliminate duplicates Z: 6 6.847 1.918 0.059 0.707 1.000 0.600 CA 1.249 6 residues pruned to eliminate duplicates Z: 22 26.102 2.051 0.997 0.570 0.952 0.714 CB 1.365 22 residues pruned to eliminate duplicates Z: 14 17.596 1.990 0.539 0.527 1.000 0.769 C 1.552 14 residues pruned to eliminate duplicates Z: 9 11.734 2.117 0.138 0.820 1.000 0.875 CB 1.305 9 residues pruned to eliminate duplicates Z: 20 21.504 2.206 0.663 0.526 0.842 0.684 CB 1.556 20 residues pruned to eliminate duplicates Z: 21 28.965 2.226 0.971 0.624 0.850 0.850 CB 1.544 21 residues pruned to eliminate duplicates Z: 6 8.691 2.020 0.099 0.740 1.000 1.000 CA 1.413 6 residues pruned to eliminate duplicates Z: 39 35.671 2.277 0.773 0.559 0.868 0.684 CB 1.559 39 residues pruned to eliminate duplicates Z: 15 17.853 2.144 0.605 0.576 0.857 0.643 CB 1.504 15 residues pruned to eliminate duplicates Z: 9 12.732 2.071 0.392 0.732 0.875 0.500 CB 1.449 9 residues pruned to eliminate duplicates Z: 58 47.158 2.329 0.787 0.562 0.895 0.667 CB 1.579 58 residues pruned to eliminate duplicates Z: 16 35.185 2.178 0.867 0.874 1.000 0.800 CB 1.626 16 residues pruned to eliminate duplicates Z: 6 6.746 1.647 0.386 0.800 1.000 0.800 C 1.016 6 residues pruned to eliminate duplicates Z: 29 19.291 2.173 0.695 0.397 0.786 0.536 CB 1.404 29 residues pruned to eliminate duplicates Z: 11 20.934 1.944 0.768 0.709 1.000 0.500 CB 1.594 11 residues pruned to eliminate duplicates Z: 13 12.730 2.093 0.828 0.394 0.833 0.583 CB 1.289 13 residues pruned to eliminate duplicates Z: 8 17.865 2.235 0.370 0.876 1.000 0.714 CA 1.602 8 residues pruned to eliminate duplicates Z: 6 4.722 1.558 0.571 0.487 0.800 0.600 C 1.093 Z: 11 23.641 2.015 0.960 0.759 0.900 0.700 CA 1.670 11 residues pruned to eliminate duplicates Z: 22 22.149 2.111 1.097 0.358 0.952 0.476 CB 1.336 22 residues pruned to eliminate duplicates Z: 13 17.715 2.087 0.558 0.544 0.917 0.750 CB 1.645 13 residues pruned to eliminate duplicates Z: 45 40.784 2.238 0.834 0.556 0.909 0.591 CB 1.560 51 residues pruned to eliminate duplicates Z: 6 11.482 1.961 0.766 0.591 0.800 0.800 CB 1.699 6 residues pruned to eliminate duplicates Z: 7 4.560 1.468 0.314 0.699 0.833 0.667 CA 0.966 7 residues pruned to eliminate duplicates Z: 45 39.553 2.270 0.860 0.532 0.886 0.705 CB 1.544 45 residues pruned to eliminate duplicates Z: 15 42.015 2.270 0.993 0.937 1.000 0.857 CB 1.726 15 residues pruned to eliminate duplicates Z: 36 46.230 2.295 1.011 0.615 0.914 0.771 CB 1.662 36 residues pruned to eliminate duplicates Z: 43 44.875 2.251 0.958 0.569 0.905 0.667 CB 1.624 43 residues pruned to eliminate duplicates Z: 62 53.759 2.283 1.017 0.573 0.869 0.689 CB 1.603 62 residues pruned to eliminate duplicates Z: 10 10.229 1.885 0.266 0.794 0.889 0.556 CB 1.243 10 residues pruned to eliminate duplicates Z: 7 18.355 2.288 0.411 0.860 1.000 0.833 CB 1.707 7 residues pruned to eliminate duplicates Z: 7 5.758 1.432 0.300 0.724 1.000 0.500 CA 1.032 Z: 8 11.041 2.041 0.302 0.868 0.857 0.714 CB 1.340 8 residues pruned to eliminate duplicates Z: 11 20.580 2.003 0.727 0.857 0.900 0.600 CA 1.542 11 residues pruned to eliminate duplicates Z: 12 16.975 2.042 0.580 0.764 0.909 0.727 CB 1.380 12 residues pruned to eliminate duplicates Z: 14 43.126 2.373 0.854 0.946 1.000 1.000 CB 1.880 14 residues pruned to eliminate duplicates Z: 6 5.610 1.790 -0.035 0.676 0.800 0.800 O 1.543 3 residues pruned to eliminate duplicates Z: 7 14.703 2.268 0.179 0.874 1.000 1.000 CB 1.633 7 residues pruned to eliminate duplicates Z: 27 27.546 2.177 0.842 0.533 0.923 0.577 CB 1.413 27 residues pruned to eliminate duplicates Z: 75 48.357 2.221 0.786 0.500 0.892 0.649 CB 1.589 85 residues pruned to eliminate duplicates Z: 40 42.478 2.286 0.922 0.578 0.923 0.718 CB 1.556 40 residues pruned to eliminate duplicates Z: 41 38.557 2.296 0.850 0.563 0.875 0.650 CB 1.543 41 residues pruned to eliminate duplicates Z: 38 29.659 2.127 0.825 0.515 0.919 0.676 CB 1.347 38 residues pruned to eliminate duplicates Z: 9 10.219 2.070 0.132 0.825 1.000 0.875 CB 1.163 9 residues pruned to eliminate duplicates Z: 60 40.150 2.239 0.851 0.521 0.847 0.576 CB 1.457 62 residues pruned to eliminate duplicates Z: 11 18.412 2.243 0.546 0.891 0.900 0.800 CB 1.341 11 residues pruned to eliminate duplicates Z: 8 10.486 2.094 0.078 0.827 0.857 0.571 CB 1.543 8 residues pruned to eliminate duplicates Z: 41 42.423 2.293 0.925 0.559 0.925 0.675 CB 1.552 41 residues pruned to eliminate duplicates Z: 10 13.615 1.962 0.451 0.840 0.889 0.778 CB 1.338 10 residues pruned to eliminate duplicates Z: 9 19.791 2.255 0.412 0.782 1.000 0.750 CA 1.714 9 residues pruned to eliminate duplicates Z: 12 16.114 1.957 0.650 0.770 0.909 0.455 CB 1.303 12 residues pruned to eliminate duplicates Z: 57 51.442 2.319 0.911 0.578 0.911 0.786 CB 1.580 58 residues pruned to eliminate duplicates Z: 44 40.404 2.222 0.874 0.540 0.930 0.721 CB 1.529 44 residues pruned to eliminate duplicates Z: 9 10.366 1.851 0.367 0.549 0.875 0.750 CA 1.578 Z: 7 16.780 2.006 0.737 0.840 1.000 0.667 CA 1.467 7 residues pruned to eliminate duplicates Z: 33 43.028 2.253 0.978 0.664 0.906 0.719 CB 1.618 33 residues pruned to eliminate duplicates Z: 14 21.106 2.337 0.523 0.624 1.000 0.769 CB 1.464 14 residues pruned to eliminate duplicates Z: 11 13.284 2.022 0.681 0.417 0.900 0.600 CB 1.497 11 residues pruned to eliminate duplicates Z: 10 11.960 1.864 0.344 0.802 0.889 0.667 CB 1.376 10 residues pruned to eliminate duplicates Z: 24 21.429 2.049 0.678 0.478 0.870 0.609 CB 1.528 24 residues pruned to eliminate duplicates Z: 20 21.998 2.218 0.780 0.555 0.842 0.789 CB 1.438 20 residues pruned to eliminate duplicates Z: 41 45.877 2.293 0.931 0.570 0.925 0.700 CB 1.654 41 residues pruned to eliminate duplicates Z: 25 46.664 2.312 1.036 0.736 0.917 0.833 CB 1.785 25 residues pruned to eliminate duplicates Z: 9 10.455 1.800 0.240 0.668 1.000 0.750 CB 1.417 10 residues pruned to eliminate duplicates Z: 7 4.017 1.578 0.788 0.400 0.667 0.500 CB 0.970 7 residues pruned to eliminate duplicates Z: 45 31.740 2.268 0.753 0.474 0.886 0.523 CB 1.394 45 residues pruned to eliminate duplicates Z: 10 18.517 2.245 0.405 0.853 0.889 0.778 CA 1.628 10 residues pruned to eliminate duplicates Z: 57 50.938 2.278 0.908 0.581 0.929 0.750 CB 1.560 57 residues pruned to eliminate duplicates Z: 7 6.088 1.573 0.794 0.556 0.833 0.667 CA 1.001 7 residues pruned to eliminate duplicates Z: 9 15.929 2.053 0.587 0.823 0.875 0.750 CB 1.493 9 residues pruned to eliminate duplicates Z: 9 24.323 2.348 0.796 0.910 1.000 0.750 CB 1.447 9 residues pruned to eliminate duplicates Z: 11 19.124 2.204 1.101 0.605 0.800 0.700 CB 1.477 11 residues pruned to eliminate duplicates Z: 9 6.408 1.803 0.939 0.342 0.625 0.500 CA 1.231 9 residues pruned to eliminate duplicates Z: 34 20.351 2.061 0.628 0.432 0.818 0.545 CB 1.385 34 residues pruned to eliminate duplicates Z: 24 26.774 2.290 0.965 0.529 0.826 0.391 CB 1.460 24 residues pruned to eliminate duplicates Z: 8 9.831 1.684 0.626 0.820 0.714 0.429 N 1.439 8 residues pruned to eliminate duplicates Z: 38 29.509 2.231 0.827 0.467 0.865 0.622 CB 1.424 38 residues pruned to eliminate duplicates Z: 39 26.813 2.137 0.637 0.462 0.868 0.737 CB 1.489 39 residues pruned to eliminate duplicates Z: 20 29.541 2.242 1.075 0.500 1.000 0.632 CB 1.456 20 residues pruned to eliminate duplicates 6 0.320 1.484 -0.038 0.351 0.600 0.400 CB 0.196 ? Z: 12 18.829 1.900 0.583 0.771 1.000 0.636 CB 1.486 12 residues pruned to eliminate duplicates Z: 37 33.596 2.195 0.879 0.573 0.889 0.611 CB 1.424 37 residues pruned to eliminate duplicates Z: 11 19.337 2.221 0.372 0.811 1.000 0.600 CA 1.530 11 residues pruned to eliminate duplicates Z: 16 24.897 2.102 0.602 0.791 0.933 0.467 CB 1.584 16 residues pruned to eliminate duplicates Z: 30 27.950 2.195 0.793 0.487 0.931 0.586 CB 1.435 30 residues pruned to eliminate duplicates Z: 6 2.316 1.507 0.667 0.346 0.600 0.600 CB 0.812 Z: 8 8.990 1.768 0.795 0.609 0.857 0.714 CB 1.127 8 residues pruned to eliminate duplicates Z: 12 18.578 2.122 0.682 0.569 0.909 0.636 CB 1.614 12 residues pruned to eliminate duplicates Z: 21 26.497 2.167 0.919 0.555 0.850 0.750 CB 1.589 20 residues pruned to eliminate duplicates Z: 7 3.067 1.694 -0.105 0.510 0.667 0.500 CA 1.227 7 residues pruned to eliminate duplicates Z: 38 24.896 2.173 0.749 0.473 0.784 0.486 CB 1.411 38 residues pruned to eliminate duplicates Z: 12 16.883 2.079 0.473 0.626 1.000 0.818 CB 1.477 12 residues pruned to eliminate duplicates Z: 20 26.313 2.283 0.857 0.489 0.947 0.737 CB 1.520 20 residues pruned to eliminate duplicates Z: 17 18.154 2.084 0.765 0.435 0.875 0.500 CB 1.508 17 residues pruned to eliminate duplicates Z: 13 22.662 2.141 1.188 0.370 1.000 0.333 CB 1.605 13 residues pruned to eliminate duplicates Z: 10 8.345 1.708 0.809 0.435 0.778 0.667 CB 1.238 16 residues pruned to eliminate duplicates Z: 7 5.185 1.667 0.017 0.513 1.000 0.667 CA 1.232 7 residues pruned to eliminate duplicates Z: 17 19.827 2.147 1.105 0.364 0.812 0.438 CA 1.563 17 residues pruned to eliminate duplicates Z: 6 10.542 1.648 0.853 0.871 1.000 1.000 CB 1.126 6 residues pruned to eliminate duplicates Z: 30 23.400 2.212 0.893 0.420 0.828 0.552 CB 1.362 30 residues pruned to eliminate duplicates Z: 13 12.545 2.002 0.993 0.448 0.750 0.583 CB 1.276 13 residues pruned to eliminate duplicates Z: 8 13.158 2.186 0.308 0.830 0.857 0.714 CA 1.525 8 residues pruned to eliminate duplicates Z: 30 41.434 2.221 0.998 0.618 0.897 0.655 CB 1.730 30 residues pruned to eliminate duplicates Z: 27 24.479 2.203 0.525 0.581 0.923 0.577 CB 1.432 27 residues pruned to eliminate duplicates Z: 7 16.985 2.079 0.747 0.831 1.000 0.833 CB 1.434 7 residues pruned to eliminate duplicates Z: 55 45.185 2.258 0.747 0.590 0.944 0.685 CB 1.514 55 residues pruned to eliminate duplicates Z: 16 32.939 2.100 0.806 0.877 1.000 0.800 CB 1.630 16 residues pruned to eliminate duplicates Z: 14 13.425 2.092 0.392 0.513 0.923 0.615 CB 1.368 14 residues pruned to eliminate duplicates Z: 9 16.369 2.000 1.145 0.624 0.875 0.500 CB 1.372 9 residues pruned to eliminate duplicates Z: 52 35.760 2.207 0.729 0.484 0.902 0.588 CB 1.478 52 residues pruned to eliminate duplicates Z: 8 3.762 1.381 0.871 0.336 0.714 0.429 N 0.922 8 residues pruned to eliminate duplicates Z: 20 22.262 2.196 0.944 0.435 0.895 0.526 CB 1.430 20 residues pruned to eliminate duplicates Z: 47 40.032 2.131 0.844 0.566 0.891 0.717 CB 1.580 47 residues pruned to eliminate duplicates Z: 26 23.548 2.134 0.758 0.462 0.880 0.520 CB 1.482 26 residues pruned to eliminate duplicates Z: 22 27.170 2.280 0.900 0.500 0.857 0.667 CB 1.597 22 residues pruned to eliminate duplicates Z: 10 22.488 2.271 1.296 0.666 0.778 0.667 CB 1.586 10 residues pruned to eliminate duplicates Z: 10 9.258 1.997 0.435 0.380 0.889 0.556 CA 1.376 10 residues pruned to eliminate duplicates Z: 6 7.253 1.930 0.137 0.673 1.000 0.800 CA 1.260 6 residues pruned to eliminate duplicates Z: 22 24.514 2.201 0.822 0.448 0.905 0.619 CB 1.556 22 residues pruned to eliminate duplicates Z: 9 11.411 2.004 0.267 0.842 0.875 0.875 CA 1.354 9 residues pruned to eliminate duplicates Z: 7 6.885 1.719 0.880 0.510 0.667 0.500 CA 1.292 7 residues pruned to eliminate duplicates Z: 17 14.115 2.153 0.865 0.215 0.750 0.500 CB 1.638 17 residues pruned to eliminate duplicates Z: 10 10.357 1.984 0.896 0.490 0.778 0.556 CB 1.191 10 residues pruned to eliminate duplicates Z: 6 4.322 1.428 0.421 0.605 1.000 1.000 CA 0.862 6 residues pruned to eliminate duplicates Z: 10 12.889 2.112 0.522 0.478 0.889 0.444 CB 1.538 10 residues pruned to eliminate duplicates Z: 8 10.696 1.859 0.446 0.750 1.000 0.857 CB 1.204 8 residues pruned to eliminate duplicates Z: 14 13.331 2.018 0.898 0.362 0.846 0.385 CB 1.324 14 residues pruned to eliminate duplicates Z: 8 9.590 1.940 0.632 0.481 0.857 0.571 CA 1.361 8 residues pruned to eliminate duplicates Z: 31 31.556 2.242 0.880 0.510 0.867 0.700 CB 1.562 31 residues pruned to eliminate duplicates Z: 28 19.848 2.120 0.720 0.504 0.778 0.519 CB 1.341 28 residues pruned to eliminate duplicates Z: 11 15.098 2.200 0.809 0.561 0.900 0.800 CB 1.256 11 residues pruned to eliminate duplicates Z: 9 7.031 1.981 0.846 0.386 0.625 0.500 CB 1.227 9 residues pruned to eliminate duplicates Z: 19 30.561 2.290 1.082 0.578 0.833 0.833 CB 1.682 19 residues pruned to eliminate duplicates Z: 20 17.494 2.103 0.816 0.423 0.842 0.579 CB 1.352 20 residues pruned to eliminate duplicates Z: 21 19.885 2.173 0.815 0.365 0.900 0.500 CB 1.449 21 residues pruned to eliminate duplicates Z: 8 5.714 2.039 0.701 0.304 0.714 0.429 CB 1.085 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 9.838 1.651 0.601 0.638 0.889 0.556 CA 1.227 10 residues pruned to eliminate duplicates Z: 56 40.542 2.304 0.705 0.508 0.873 0.636 CB 1.582 56 residues pruned to eliminate duplicates Z: 20 24.332 2.251 0.749 0.542 0.895 0.737 CB 1.521 20 residues pruned to eliminate duplicates Z: 20 23.899 2.176 0.882 0.552 0.895 0.737 CB 1.422 20 residues pruned to eliminate duplicates Z: 17 14.351 2.090 0.386 0.541 0.812 0.438 CB 1.464 17 residues pruned to eliminate duplicates Z: 22 23.978 2.154 0.697 0.552 0.905 0.762 CB 1.503 22 residues pruned to eliminate duplicates Z: 22 23.083 2.094 0.679 0.588 0.857 0.714 CB 1.536 22 residues pruned to eliminate duplicates Z: 21 24.921 2.247 0.702 0.576 0.850 0.700 CB 1.593 21 residues pruned to eliminate duplicates Z: 20 24.886 2.224 0.768 0.571 0.895 0.842 CB 1.515 20 residues pruned to eliminate duplicates Z: 19 24.823 2.226 0.789 0.529 0.889 0.722 CB 1.606 19 residues pruned to eliminate duplicates Z: 19 28.507 2.256 0.946 0.598 0.889 0.889 CB 1.568 19 residues pruned to eliminate duplicates Z: 18 26.309 2.321 0.635 0.592 0.941 0.824 CB 1.637 18 residues pruned to eliminate duplicates Z: 20 25.330 2.219 0.766 0.562 0.895 0.789 CB 1.561 20 residues pruned to eliminate duplicates Z: 21 25.893 2.194 0.854 0.621 0.850 0.750 CB 1.494 21 residues pruned to eliminate duplicates Z: 71 47.486 2.271 0.755 0.532 0.886 0.700 CB 1.558 71 residues pruned to eliminate duplicates Z: 77 51.666 2.260 0.748 0.565 0.895 0.658 CB 1.575 77 residues pruned to eliminate duplicates Z: 50 39.716 2.206 0.843 0.533 0.898 0.612 CB 1.504 50 residues pruned to eliminate duplicates Z: 59 47.966 2.290 0.781 0.538 0.931 0.724 CB 1.598 59 residues pruned to eliminate duplicates Z: 37 41.385 2.340 0.753 0.590 0.944 0.722 CB 1.633 37 residues pruned to eliminate duplicates Z: 37 37.870 2.286 0.854 0.581 0.861 0.667 CB 1.600 37 residues pruned to eliminate duplicates Z: 71 47.220 2.260 0.770 0.494 0.886 0.643 CB 1.603 63 residues pruned to eliminate duplicates Z: 6 5.236 1.808 0.401 0.325 1.000 0.800 CA 1.121 6 residues pruned to eliminate duplicates Z: 46 42.553 2.258 0.958 0.536 0.911 0.600 CB 1.521 46 residues pruned to eliminate duplicates Z: 43 46.815 2.321 0.965 0.588 0.905 0.738 CB 1.610 43 residues pruned to eliminate duplicates Z: 41 40.156 2.257 0.914 0.537 0.925 0.625 CB 1.532 41 residues pruned to eliminate duplicates Z: 57 51.469 2.309 0.913 0.561 0.929 0.714 CB 1.580 57 residues pruned to eliminate duplicates Z: 31 34.989 2.254 0.731 0.627 0.867 0.700 CB 1.676 31 residues pruned to eliminate duplicates Z: 38 42.910 2.304 0.988 0.571 0.919 0.649 CB 1.565 38 residues pruned to eliminate duplicates Z: 46 41.225 2.183 0.928 0.559 0.911 0.689 CB 1.512 46 residues pruned to eliminate duplicates Z: 45 39.674 2.270 0.875 0.530 0.886 0.659 CB 1.540 45 residues pruned to eliminate duplicates Z: 46 44.578 2.274 0.997 0.530 0.889 0.689 CB 1.597 46 residues pruned to eliminate duplicates Z: 59 49.487 2.285 0.861 0.571 0.914 0.690 CB 1.561 59 residues pruned to eliminate duplicates Z: 42 43.319 2.314 0.970 0.534 0.902 0.659 CB 1.591 42 residues pruned to eliminate duplicates Z: 60 51.777 2.292 0.926 0.555 0.915 0.678 CB 1.582 60 residues pruned to eliminate duplicates Z: 61 47.501 2.260 0.885 0.560 0.900 0.700 CB 1.509 61 residues pruned to eliminate duplicates Z: 41 45.249 2.290 0.947 0.543 0.925 0.600 CB 1.663 41 residues pruned to eliminate duplicates Z: 44 41.875 2.283 1.008 0.510 0.884 0.628 CB 1.561 44 residues pruned to eliminate duplicates Z: 32 36.632 2.292 0.871 0.595 0.903 0.710 CB 1.552 32 residues pruned to eliminate duplicates Z: 42 40.861 2.295 1.008 0.531 0.854 0.659 CB 1.573 42 residues pruned to eliminate duplicates Z: 42 42.695 2.241 0.941 0.535 0.902 0.634 CB 1.642 42 residues pruned to eliminate duplicates Z: 47 35.915 2.237 0.905 0.507 0.783 0.630 CB 1.576 47 residues pruned to eliminate duplicates Z: 34 32.543 2.258 0.757 0.553 0.879 0.697 CB 1.544 34 residues pruned to eliminate duplicates Z: 44 41.018 2.261 0.927 0.539 0.907 0.721 CB 1.524 44 residues pruned to eliminate duplicates Z: 42 39.249 2.253 0.935 0.557 0.878 0.659 CB 1.515 42 residues pruned to eliminate duplicates Z: 44 44.496 2.301 0.973 0.551 0.907 0.628 CB 1.567 44 residues pruned to eliminate duplicates Z: 41 36.321 2.263 0.943 0.519 0.825 0.475 CB 1.554 41 residues pruned to eliminate duplicates Z: 70 47.280 2.305 0.729 0.486 0.913 0.580 CB 1.586 70 residues pruned to eliminate duplicates Z: 57 51.982 2.340 0.962 0.560 0.911 0.696 CB 1.567 57 residues pruned to eliminate duplicates Z: 42 43.006 2.256 0.884 0.550 0.927 0.659 CB 1.623 42 residues pruned to eliminate duplicates Z: 45 43.726 2.253 0.986 0.543 0.909 0.659 CB 1.553 45 residues pruned to eliminate duplicates Z: 39 42.763 2.306 0.928 0.567 0.947 0.711 CB 1.542 39 residues pruned to eliminate duplicates Z: 39 45.558 2.325 0.982 0.551 0.921 0.658 CB 1.656 39 residues pruned to eliminate duplicates Z: 45 44.208 2.265 1.131 0.561 0.864 0.682 CB 1.508 45 residues pruned to eliminate duplicates Z: 40 36.499 2.243 0.915 0.559 0.872 0.641 CB 1.474 40 residues pruned to eliminate duplicates Z: 43 39.403 2.286 0.932 0.558 0.833 0.690 CB 1.561 43 residues pruned to eliminate duplicates Z: 51 40.780 2.140 0.892 0.571 0.900 0.740 CB 1.478 51 residues pruned to eliminate duplicates Z: 22 20.089 2.209 0.793 0.432 0.810 0.571 CB 1.467 22 residues pruned to eliminate duplicates Z: 65 35.590 2.151 0.701 0.447 0.891 0.609 CB 1.442 53 residues pruned to eliminate duplicates Z: 7 9.101 1.623 1.009 0.466 1.000 0.833 C 1.180 7 residues pruned to eliminate duplicates Z: 23 23.495 2.190 0.878 0.421 0.909 0.682 CB 1.455 23 residues pruned to eliminate duplicates Z: 48 30.716 2.187 0.664 0.427 0.915 0.532 CB 1.453 48 residues pruned to eliminate duplicates Z: 33 28.798 2.166 0.740 0.516 0.906 0.469 CB 1.467 33 residues pruned to eliminate duplicates Z: 31 27.998 2.221 0.695 0.552 0.867 0.500 CB 1.489 31 residues pruned to eliminate duplicates Z: 33 28.353 2.128 0.792 0.530 0.906 0.500 CB 1.408 33 residues pruned to eliminate duplicates Z: 35 29.154 2.243 0.825 0.458 0.882 0.618 CB 1.444 35 residues pruned to eliminate duplicates Z: 39 28.733 2.225 0.722 0.490 0.895 0.632 CB 1.373 39 residues pruned to eliminate duplicates Z: 25 26.300 2.225 0.853 0.469 0.875 0.750 CB 1.536 25 residues pruned to eliminate duplicates Z: 18 28.370 2.346 0.926 0.513 0.941 0.647 CB 1.597 18 residues pruned to eliminate duplicates Z: 29 28.388 2.245 0.722 0.583 0.893 0.607 CB 1.436 29 residues pruned to eliminate duplicates Z: 35 31.045 2.285 0.887 0.510 0.882 0.559 CB 1.385 35 residues pruned to eliminate duplicates Z: 31 33.149 2.207 0.819 0.570 0.933 0.600 CB 1.510 31 residues pruned to eliminate duplicates Z: 28 31.505 2.203 0.837 0.534 0.963 0.481 CB 1.505 28 residues pruned to eliminate duplicates Z: 31 31.676 2.245 0.771 0.540 0.967 0.533 CB 1.446 31 residues pruned to eliminate duplicates Z: 31 28.191 2.194 0.669 0.502 0.967 0.567 CB 1.452 31 residues pruned to eliminate duplicates Z: 23 32.162 2.308 0.850 0.580 0.955 0.727 CB 1.558 23 residues pruned to eliminate duplicates Z: 29 29.243 2.164 0.744 0.536 0.964 0.571 CB 1.465 29 residues pruned to eliminate duplicates Z: 33 29.125 2.145 0.723 0.512 0.938 0.531 CB 1.467 33 residues pruned to eliminate duplicates Z: 39 30.938 2.232 0.775 0.501 0.895 0.658 CB 1.414 39 residues pruned to eliminate duplicates Z: 33 27.232 2.155 0.731 0.486 0.906 0.469 CB 1.444 33 residues pruned to eliminate duplicates Z: 32 28.935 2.208 0.686 0.519 0.935 0.516 CB 1.464 32 residues pruned to eliminate duplicates Z: 41 30.861 2.180 0.818 0.512 0.900 0.725 CB 1.351 41 residues pruned to eliminate duplicates Z: 41 30.645 2.181 0.814 0.518 0.900 0.675 CB 1.337 41 residues pruned to eliminate duplicates Z: 57 42.352 2.342 0.832 0.512 0.875 0.607 CB 1.490 57 residues pruned to eliminate duplicates Z: 40 35.428 2.239 0.906 0.525 0.897 0.590 CB 1.445 40 residues pruned to eliminate duplicates Z: 75 56.193 2.309 0.913 0.557 0.919 0.689 CB 1.523 75 residues pruned to eliminate duplicates Z: 56 46.021 2.359 0.885 0.529 0.909 0.618 CB 1.491 56 residues pruned to eliminate duplicates Z: 55 37.866 2.259 0.795 0.500 0.870 0.611 CB 1.460 55 residues pruned to eliminate duplicates Z: 51 35.676 2.297 0.721 0.489 0.920 0.660 CB 1.403 51 residues pruned to eliminate duplicates Z: 38 34.908 2.256 0.857 0.544 0.919 0.703 CB 1.428 38 residues pruned to eliminate duplicates Z: 59 43.490 2.327 0.851 0.522 0.897 0.621 CB 1.447 59 residues pruned to eliminate duplicates Z: 63 42.245 2.291 0.863 0.522 0.871 0.581 CB 1.412 63 residues pruned to eliminate duplicates Z: 22 28.057 2.441 0.799 0.551 0.810 0.524 CB 1.638 22 residues pruned to eliminate duplicates Z: 57 46.074 2.319 0.946 0.543 0.911 0.625 CB 1.436 57 residues pruned to eliminate duplicates Z: 13 19.482 2.362 0.508 0.649 0.917 0.667 CB 1.499 13 residues pruned to eliminate duplicates Z: 52 38.174 2.309 0.740 0.504 0.922 0.627 CB 1.437 52 residues pruned to eliminate duplicates Z: 21 12.440 2.295 0.560 0.369 0.700 0.550 CB 1.277 21 residues pruned to eliminate duplicates Z: 62 43.011 2.264 0.796 0.535 0.902 0.639 CB 1.451 62 residues pruned to eliminate duplicates Z: 52 38.337 2.308 0.829 0.482 0.902 0.647 CB 1.435 52 residues pruned to eliminate duplicates Z: 54 32.872 2.230 0.710 0.494 0.868 0.679 CB 1.374 54 residues pruned to eliminate duplicates Z: 20 34.287 2.350 0.732 0.677 0.895 0.579 CB 1.834 20 residues pruned to eliminate duplicates Z: 61 43.730 2.283 0.849 0.537 0.883 0.633 CB 1.460 41 residues pruned to eliminate duplicates Z: 11 17.049 2.208 0.661 0.745 0.800 0.600 CB 1.476 11 residues pruned to eliminate duplicates Z: 24 25.053 2.287 0.702 0.576 0.783 0.565 CB 1.594 24 residues pruned to eliminate duplicates Z: 10 27.351 2.405 1.429 0.653 0.778 0.667 CB 1.740 10 residues pruned to eliminate duplicates Z: 7 7.039 1.591 0.763 0.484 1.000 0.667 N 1.041 7 residues pruned to eliminate duplicates Z: 9 23.277 2.356 0.907 0.694 0.875 0.625 CB 1.754 9 residues pruned to eliminate duplicates Z: 11 20.993 2.319 1.112 0.559 0.800 0.500 CB 1.601 11 residues pruned to eliminate duplicates Z: 10 32.514 2.358 1.156 0.607 1.000 0.556 CA 1.925 11 residues pruned to eliminate duplicates Z: 9 13.121 2.206 0.264 0.713 0.875 0.500 CB 1.566 9 residues pruned to eliminate duplicates Z: 12 19.701 2.080 0.572 0.559 1.000 0.909 CB 1.715 12 residues pruned to eliminate duplicates Z: 20 24.390 2.243 0.707 0.475 0.947 0.632 CB 1.583 20 residues pruned to eliminate duplicates Z: 10 12.021 2.038 0.392 0.748 0.778 0.444 CB 1.455 10 residues pruned to eliminate duplicates Z: 29 24.128 2.205 0.645 0.433 0.893 0.571 CB 1.509 29 residues pruned to eliminate duplicates Z: 12 15.187 2.172 0.380 0.481 0.909 0.636 CA 1.714 12 residues pruned to eliminate duplicates Z: 10 19.079 2.134 0.599 0.681 1.000 0.778 CB 1.579 10 residues pruned to eliminate duplicates Z: 30 18.877 2.099 0.746 0.373 0.828 0.586 CB 1.324 30 residues pruned to eliminate duplicates Z: 13 14.591 2.152 0.479 0.446 0.833 0.750 CB 1.678 13 residues pruned to eliminate duplicates Z: 7 8.418 1.622 0.776 0.432 1.000 0.500 CA 1.280 7 residues pruned to eliminate duplicates Z: 42 28.757 2.237 0.822 0.442 0.829 0.537 CB 1.410 10 residues pruned to eliminate duplicates Z: 6 4.381 1.884 0.625 0.302 0.800 0.400 CB 0.998 6 residues pruned to eliminate duplicates Z: 33 26.611 2.220 0.821 0.440 0.906 0.562 CB 1.365 33 residues pruned to eliminate duplicates Z: 89 44.535 2.229 0.749 0.485 0.852 0.523 CB 1.451 89 residues pruned to eliminate duplicates Z: 31 22.296 2.153 0.752 0.407 0.867 0.567 CB 1.374 31 residues pruned to eliminate duplicates Z: 23 20.678 2.239 0.685 0.404 0.864 0.591 CB 1.497 23 residues pruned to eliminate duplicates Z: 11 18.340 2.272 0.995 0.381 0.900 0.500 CB 1.613 11 residues pruned to eliminate duplicates Z: 31 32.282 2.274 0.713 0.465 0.933 0.667 CB 1.680 31 residues pruned to eliminate duplicates Z: 42 32.646 2.286 0.788 0.454 0.854 0.537 CB 1.531 42 residues pruned to eliminate duplicates Z: 33 29.775 2.217 0.746 0.482 0.906 0.625 CB 1.529 33 residues pruned to eliminate duplicates Z: 12 17.873 2.041 0.711 0.455 1.000 0.636 C 1.615 12 residues pruned to eliminate duplicates Z: 13 19.389 2.133 0.630 0.555 1.000 0.833 CB 1.527 13 residues pruned to eliminate duplicates Z: 33 19.254 2.083 0.523 0.423 0.812 0.562 CB 1.431 33 residues pruned to eliminate duplicates Z: 35 25.634 2.159 0.545 0.422 0.941 0.588 CB 1.518 31 residues pruned to eliminate duplicates Z: 6 5.940 1.602 0.354 0.443 1.000 0.800 CA 1.299 6 residues pruned to eliminate duplicates Z: 44 32.422 2.268 0.857 0.441 0.814 0.535 CB 1.533 44 residues pruned to eliminate duplicates Z: 15 11.537 1.975 0.623 0.396 0.857 0.571 CB 1.253 15 residues pruned to eliminate duplicates Z: 8 14.762 2.092 1.101 0.403 0.857 0.714 CA 1.640 8 residues pruned to eliminate duplicates Z: 8 11.753 1.921 1.231 0.366 0.857 0.571 CB 1.396 8 residues pruned to eliminate duplicates Z: 33 29.117 2.218 0.794 0.411 0.875 0.594 CB 1.622 16 residues pruned to eliminate duplicates Z: 6 7.351 1.766 1.123 0.300 0.800 0.200 CA 1.371 6 residues pruned to eliminate duplicates Z: 18 23.401 2.206 1.215 0.405 0.824 0.529 CB 1.558 19 residues pruned to eliminate duplicates Z: 7 12.791 2.230 0.842 0.343 1.000 0.333 CA 1.508 7 residues pruned to eliminate duplicates Z: 17 29.167 2.276 1.139 0.368 1.000 0.500 CB 1.726 16 residues pruned to eliminate duplicates Z: 6 6.325 2.208 0.644 0.339 1.000 0.400 CB 0.929 6 residues pruned to eliminate duplicates Z: 17 24.482 2.286 1.069 0.337 0.938 0.375 CB 1.649 17 residues pruned to eliminate duplicates Z: 9 17.214 1.864 1.289 0.520 1.000 0.625 CA 1.398 9 residues pruned to eliminate duplicates Z: 6 9.089 2.068 0.677 0.427 1.000 0.800 CA 1.264 6 residues pruned to eliminate duplicates Z: 17 25.789 2.332 1.219 0.340 0.875 0.500 CB 1.695 17 residues pruned to eliminate duplicates Z: 38 32.674 2.356 0.825 0.410 0.892 0.541 CB 1.540 16 residues pruned to eliminate duplicates 151 residues left after pruning, divided into chains as follows: A: 8 B: 34 C: 83 D: 26 CC for partial structure against native data = 36.94 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.493, Connect. = 0.745 for dens.mod. cycle 1 = 0.300, Contrast = 0.582, Connect. = 0.780 for dens.mod. cycle 2 = 0.300, Contrast = 0.700, Connect. = 0.810 for dens.mod. cycle 3 = 0.300, Contrast = 0.721, Connect. = 0.813 for dens.mod. cycle 4 = 0.300, Contrast = 0.740, Connect. = 0.816 for dens.mod. cycle 5 = 0.300, Contrast = 0.751, Connect. = 0.818 for dens.mod. cycle 6 = 0.300, Contrast = 0.760, Connect. = 0.819 for dens.mod. cycle 7 = 0.300, Contrast = 0.766, Connect. = 0.821 for dens.mod. cycle 8 = 0.300, Contrast = 0.771, Connect. = 0.821 for dens.mod. cycle 9 = 0.300, Contrast = 0.773, Connect. = 0.822 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1052 peaks > 0.5 sigma used to seed fragment search Space for about 231 unique residues taking solvent into account 232 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 63 41.309 2.258 0.930 0.511 0.855 0.581 CB 1.394 B: 16 31.561 2.187 0.590 0.882 1.000 0.867 CB 1.696 C: 40 39.119 2.253 0.973 0.532 0.846 0.590 CB 1.614 16 residues pruned to eliminate duplicates D: 11 22.377 2.287 0.591 0.854 1.000 0.700 CB 1.436 11 residues pruned to eliminate duplicates E: 16 30.691 2.125 0.695 0.908 1.000 0.867 CB 1.563 16 residues pruned to eliminate duplicates F: 15 38.084 2.323 0.888 0.892 0.929 0.929 CB 1.796 15 residues pruned to eliminate duplicates G: 15 32.828 2.249 0.638 0.933 1.000 0.929 CB 1.663 15 residues pruned to eliminate duplicates H: 12 23.856 2.104 0.672 0.822 1.000 0.727 CA 1.546 12 residues pruned to eliminate duplicates I: 20 20.347 2.265 1.052 0.312 0.789 0.579 CB 1.567 J: 39 26.830 2.133 0.737 0.394 0.868 0.500 CB 1.514 20 residues pruned to eliminate duplicates K: 15 37.435 2.274 0.850 0.931 1.000 0.929 CB 1.662 15 residues pruned to eliminate duplicates L: 15 37.125 2.278 0.816 0.927 1.000 0.857 CB 1.681 15 residues pruned to eliminate duplicates M: 10 23.746 2.344 0.813 0.888 0.889 0.667 CB 1.509 10 residues pruned to eliminate duplicates N: 15 36.873 2.285 0.783 0.942 1.000 0.929 CB 1.677 15 residues pruned to eliminate duplicates O: 15 34.011 2.276 0.701 0.925 1.000 1.000 CB 1.648 15 residues pruned to eliminate duplicates P: 45 40.714 2.250 0.973 0.554 0.864 0.727 CB 1.519 43 residues pruned to eliminate duplicates Q: 9 20.452 2.490 0.153 0.886 1.000 0.875 CB 1.819 9 residues pruned to eliminate duplicates R: 11 17.017 2.266 0.393 0.891 1.000 0.800 CB 1.225 11 residues pruned to eliminate duplicates S: 15 37.812 2.284 0.849 0.933 1.000 0.929 CB 1.670 15 residues pruned to eliminate duplicates T: 8 29.595 2.462 0.956 0.706 1.000 0.857 CB 1.926 13 residues pruned to eliminate duplicates U: 14 45.954 2.422 0.975 0.934 1.000 0.923 CB 1.858 14 residues pruned to eliminate duplicates V: 11 18.706 2.138 0.480 0.778 1.000 0.700 CB 1.463 11 residues pruned to eliminate duplicates W: 18 12.645 2.049 0.748 0.373 0.765 0.529 CB 1.283 18 residues pruned to eliminate duplicates X: 39 30.764 2.261 0.701 0.529 0.868 0.605 CB 1.452 39 residues pruned to eliminate duplicates Y: 24 23.589 2.081 1.204 0.314 0.913 0.478 CB 1.444 24 residues pruned to eliminate duplicates Z: 16 27.903 2.166 0.539 0.849 1.000 0.600 CB 1.602 16 residues pruned to eliminate duplicates Z: 30 26.686 2.166 0.783 0.578 0.828 0.552 CB 1.438 30 residues pruned to eliminate duplicates Z: 41 37.084 2.226 0.981 0.527 0.850 0.625 CB 1.524 41 residues pruned to eliminate duplicates Z: 10 16.792 2.342 0.538 0.829 0.778 0.667 CA 1.504 10 residues pruned to eliminate duplicates Z: 16 35.151 2.166 0.772 0.915 1.000 0.867 CA 1.671 16 residues pruned to eliminate duplicates Z: 11 16.988 2.270 0.343 0.894 1.000 0.800 CB 1.264 11 residues pruned to eliminate duplicates Z: 50 37.778 2.218 0.729 0.510 0.878 0.653 CB 1.587 50 residues pruned to eliminate duplicates Z: 18 28.172 2.003 0.686 0.773 1.000 0.588 CA 1.589 18 residues pruned to eliminate duplicates Z: 9 13.776 2.064 0.279 0.769 1.000 0.750 CB 1.454 Z: 18 21.873 2.096 0.786 0.594 0.882 0.765 CB 1.468 Z: 11 20.789 2.197 0.948 0.886 1.000 0.700 CB 1.108 11 residues pruned to eliminate duplicates Z: 9 13.974 2.110 0.342 0.740 0.875 0.625 CB 1.609 9 residues pruned to eliminate duplicates Z: 6 9.478 1.620 0.847 0.756 1.000 0.600 C 1.128 Z: 11 9.012 2.092 0.598 0.297 0.800 0.700 CB 1.336 11 residues pruned to eliminate duplicates Z: 8 13.655 2.211 0.750 0.405 0.857 0.571 CB 1.720 8 residues pruned to eliminate duplicates Z: 17 14.045 1.976 0.688 0.508 0.812 0.562 CB 1.285 17 residues pruned to eliminate duplicates Z: 10 8.936 1.833 0.324 0.710 0.889 0.556 CB 1.142 10 residues pruned to eliminate duplicates Z: 12 18.899 2.074 0.539 0.822 1.000 0.636 CB 1.351 12 residues pruned to eliminate duplicates Z: 6 5.781 1.677 0.566 0.674 0.800 0.400 C 1.048 7 residues pruned to eliminate duplicates Z: 9 19.785 2.097 0.631 0.840 1.000 0.750 CA 1.526 9 residues pruned to eliminate duplicates Z: 8 15.525 2.162 0.376 0.848 0.857 0.857 CB 1.706 8 residues pruned to eliminate duplicates Z: 15 37.733 2.273 0.987 0.872 1.000 0.929 CB 1.627 15 residues pruned to eliminate duplicates Z: 15 34.324 2.194 0.804 0.840 1.000 0.571 CA 1.729 15 residues pruned to eliminate duplicates Z: 8 10.726 2.056 0.721 0.380 0.857 0.714 CB 1.519 8 residues pruned to eliminate duplicates Z: 16 34.110 2.207 0.946 0.888 1.000 0.733 CB 1.478 16 residues pruned to eliminate duplicates Z: 8 14.254 2.099 0.257 0.902 1.000 0.857 CA 1.456 8 residues pruned to eliminate duplicates Z: 7 12.605 2.155 0.247 0.881 1.000 0.667 CB 1.387 7 residues pruned to eliminate duplicates Z: 17 22.766 2.085 0.611 0.854 0.812 0.562 CB 1.540 17 residues pruned to eliminate duplicates Z: 20 16.137 1.987 0.620 0.539 0.842 0.737 CB 1.314 21 residues pruned to eliminate duplicates Z: 7 3.502 1.461 0.410 0.408 0.667 0.667 CA 1.146 Z: 12 22.201 2.213 1.012 0.564 0.909 0.545 CB 1.555 9 residues pruned to eliminate duplicates Z: 42 41.930 2.236 0.935 0.530 0.927 0.610 CB 1.585 42 residues pruned to eliminate duplicates Z: 46 33.074 2.167 0.887 0.414 0.867 0.578 CB 1.523 88 residues pruned to eliminate duplicates Z: 8 13.069 2.046 0.251 0.827 1.000 0.571 CA 1.455 8 residues pruned to eliminate duplicates Z: 9 16.537 2.143 0.428 0.749 0.875 0.500 CA 1.749 9 residues pruned to eliminate duplicates Z: 18 21.756 2.195 1.046 0.349 0.824 0.529 CB 1.680 Z: 28 22.252 2.165 0.693 0.447 0.778 0.519 CB 1.586 14 residues pruned to eliminate duplicates Z: 9 10.401 2.063 0.226 0.770 0.750 0.500 CB 1.526 9 residues pruned to eliminate duplicates Z: 34 30.918 2.214 0.718 0.488 0.909 0.606 CB 1.577 28 residues pruned to eliminate duplicates Z: 7 5.939 1.386 0.494 0.680 1.000 0.833 CA 0.992 7 residues pruned to eliminate duplicates Z: 20 20.369 2.117 0.660 0.610 0.842 0.684 CB 1.424 20 residues pruned to eliminate duplicates Z: 57 44.662 2.234 0.882 0.551 0.893 0.714 CB 1.513 57 residues pruned to eliminate duplicates Z: 35 28.842 2.224 0.869 0.449 0.882 0.735 CB 1.422 35 residues pruned to eliminate duplicates Z: 7 7.473 1.490 0.690 0.772 1.000 1.000 CA 0.952 7 residues pruned to eliminate duplicates Z: 11 18.427 2.288 0.932 0.568 0.800 0.500 CB 1.543 11 residues pruned to eliminate duplicates Z: 7 12.726 2.133 0.241 0.894 1.000 0.667 CB 1.407 7 residues pruned to eliminate duplicates Z: 18 18.935 2.088 0.598 0.568 0.882 0.706 CB 1.460 18 residues pruned to eliminate duplicates Z: 12 13.688 1.933 0.613 0.502 0.909 0.636 C 1.453 12 residues pruned to eliminate duplicates Z: 42 44.453 2.236 0.957 0.584 0.902 0.585 CB 1.622 42 residues pruned to eliminate duplicates Z: 15 31.935 2.210 0.849 0.902 1.000 0.500 CB 1.490 15 residues pruned to eliminate duplicates Z: 10 7.818 1.697 0.036 0.716 1.000 0.889 CB 1.219 7 residues pruned to eliminate duplicates Z: 22 16.641 1.921 0.666 0.541 0.857 0.667 CB 1.272 22 residues pruned to eliminate duplicates Z: 19 16.718 2.136 0.605 0.419 0.833 0.611 CB 1.501 19 residues pruned to eliminate duplicates Z: 32 29.198 2.175 0.980 0.464 0.806 0.645 CB 1.567 34 residues pruned to eliminate duplicates Z: 37 32.677 2.225 0.876 0.523 0.917 0.667 CB 1.392 37 residues pruned to eliminate duplicates Z: 7 4.697 1.693 0.131 0.582 0.833 0.833 CB 1.110 7 residues pruned to eliminate duplicates Z: 6 7.104 1.698 1.032 0.606 0.800 0.600 CB 1.041 6 residues pruned to eliminate duplicates Z: 9 10.801 1.863 0.191 0.605 1.000 0.625 CB 1.558 8 residues pruned to eliminate duplicates Z: 40 34.512 2.205 0.794 0.526 0.923 0.667 CB 1.475 40 residues pruned to eliminate duplicates Z: 48 38.345 2.313 0.835 0.547 0.894 0.532 CB 1.408 48 residues pruned to eliminate duplicates Z: 79 48.755 2.247 0.855 0.559 0.846 0.603 CB 1.478 79 residues pruned to eliminate duplicates Z: 28 28.363 2.076 0.943 0.544 0.852 0.741 CA 1.522 27 residues pruned to eliminate duplicates Z: 11 25.068 2.012 0.973 0.785 1.000 0.700 CA 1.555 11 residues pruned to eliminate duplicates Z: 45 38.786 2.231 1.010 0.557 0.841 0.727 CB 1.467 45 residues pruned to eliminate duplicates Z: 8 16.701 1.961 0.897 0.792 0.857 0.571 CA 1.532 8 residues pruned to eliminate duplicates Z: 11 19.857 1.991 0.714 0.748 0.900 0.700 CA 1.638 11 residues pruned to eliminate duplicates Z: 15 37.251 2.291 0.978 0.874 0.929 0.786 CB 1.722 15 residues pruned to eliminate duplicates Z: 14 13.613 2.180 0.385 0.534 0.769 0.615 CB 1.571 14 residues pruned to eliminate duplicates Z: 16 27.317 2.130 0.663 0.844 0.933 0.667 CB 1.587 16 residues pruned to eliminate duplicates Z: 9 21.553 2.291 0.471 0.773 1.000 1.000 CA 1.775 9 residues pruned to eliminate duplicates Z: 42 42.755 2.313 0.974 0.566 0.878 0.732 CB 1.562 42 residues pruned to eliminate duplicates Z: 7 6.040 1.538 0.409 0.707 0.833 0.667 N 1.130 7 residues pruned to eliminate duplicates Z: 55 34.454 2.221 0.751 0.476 0.870 0.537 CB 1.420 55 residues pruned to eliminate duplicates Z: 8 9.165 1.950 0.127 0.790 0.857 0.857 CB 1.426 8 residues pruned to eliminate duplicates Z: 46 37.014 2.205 0.863 0.522 0.889 0.644 CB 1.479 46 residues pruned to eliminate duplicates Z: 43 38.541 2.222 0.899 0.547 0.905 0.619 CB 1.489 43 residues pruned to eliminate duplicates Z: 16 27.957 2.132 0.602 0.812 1.000 0.600 CB 1.611 16 residues pruned to eliminate duplicates Z: 59 43.135 2.291 0.808 0.556 0.897 0.603 CB 1.444 59 residues pruned to eliminate duplicates Z: 17 25.897 2.075 0.445 0.842 1.000 0.938 CB 1.609 17 residues pruned to eliminate duplicates Z: 12 10.011 1.912 0.502 0.341 0.818 0.636 CB 1.528 12 residues pruned to eliminate duplicates Z: 8 14.601 2.131 0.296 0.896 1.000 1.000 CB 1.432 8 residues pruned to eliminate duplicates Z: 37 40.088 2.296 0.979 0.581 0.861 0.722 CB 1.579 37 residues pruned to eliminate duplicates Z: 6 3.024 1.433 0.099 0.457 0.800 0.200 CA 1.122 4 residues pruned to eliminate duplicates Z: 15 38.166 2.256 1.001 0.945 0.929 0.786 CB 1.685 15 residues pruned to eliminate duplicates Z: 8 15.176 2.079 0.367 0.880 1.000 0.857 CB 1.462 8 residues pruned to eliminate duplicates Z: 52 41.143 2.212 0.956 0.539 0.922 0.647 CB 1.391 52 residues pruned to eliminate duplicates Z: 31 32.830 2.260 0.709 0.563 0.933 0.567 CB 1.565 31 residues pruned to eliminate duplicates Z: 9 11.900 1.881 0.307 0.732 1.000 0.875 CB 1.390 10 residues pruned to eliminate duplicates Z: 14 20.662 2.229 0.797 0.491 0.923 0.615 CB 1.564 14 residues pruned to eliminate duplicates Z: 12 15.088 2.050 0.375 0.802 1.000 0.727 CB 1.240 12 residues pruned to eliminate duplicates Z: 47 39.195 2.179 0.946 0.542 0.848 0.652 CB 1.543 47 residues pruned to eliminate duplicates Z: 20 18.752 2.037 0.705 0.552 0.895 0.632 CB 1.315 20 residues pruned to eliminate duplicates Z: 7 12.640 2.126 0.237 0.891 1.000 0.833 CB 1.411 7 residues pruned to eliminate duplicates Z: 29 44.043 2.227 1.136 0.687 0.893 0.750 CB 1.650 29 residues pruned to eliminate duplicates Z: 105 55.375 2.244 0.802 0.555 0.837 0.644 CB 1.522 105 residues pruned to eliminate duplicates Z: 6 2.201 1.440 0.090 0.390 1.000 0.800 CB 0.705 Z: 7 4.984 1.665 0.587 0.430 0.833 0.667 CB 0.994 7 residues pruned to eliminate duplicates Z: 16 30.035 2.127 0.860 0.863 0.867 0.733 CB 1.660 16 residues pruned to eliminate duplicates Z: 9 18.510 2.391 0.434 0.874 0.875 0.750 CB 1.588 9 residues pruned to eliminate duplicates Z: 15 32.788 2.157 0.812 0.847 1.000 0.786 CB 1.664 15 residues pruned to eliminate duplicates Z: 45 33.486 2.187 0.760 0.498 0.886 0.614 CB 1.482 45 residues pruned to eliminate duplicates Z: 13 21.684 2.141 1.207 0.403 0.917 0.500 CB 1.601 13 residues pruned to eliminate duplicates Z: 26 26.233 2.120 0.753 0.633 0.880 0.800 CB 1.417 26 residues pruned to eliminate duplicates Z: 7 14.528 2.066 0.697 0.654 1.000 0.667 CB 1.465 7 residues pruned to eliminate duplicates Z: 8 7.544 1.815 0.960 0.456 0.714 0.571 CA 1.174 8 residues pruned to eliminate duplicates Z: 33 28.546 2.160 0.709 0.521 0.938 0.719 CB 1.428 33 residues pruned to eliminate duplicates Z: 7 11.910 1.860 0.891 0.693 0.833 0.833 CB 1.391 7 residues pruned to eliminate duplicates Z: 9 24.575 2.223 1.112 0.696 0.875 0.625 CA 1.769 9 residues pruned to eliminate duplicates Z: 18 16.865 1.967 1.086 0.435 0.765 0.647 CB 1.395 19 residues pruned to eliminate duplicates Z: 18 24.595 1.928 0.730 0.822 0.882 0.588 CB 1.534 18 residues pruned to eliminate duplicates Z: 31 27.008 2.180 0.995 0.511 0.767 0.533 CB 1.463 31 residues pruned to eliminate duplicates Z: 35 31.147 2.249 0.762 0.561 0.882 0.588 CB 1.440 35 residues pruned to eliminate duplicates Z: 17 19.691 2.014 0.417 0.813 0.938 0.688 CB 1.401 17 residues pruned to eliminate duplicates Z: 41 35.352 2.255 0.861 0.531 0.875 0.675 CB 1.476 41 residues pruned to eliminate duplicates Z: 14 7.081 1.742 0.788 0.359 0.615 0.462 CB 1.193 14 residues pruned to eliminate duplicates Z: 13 16.278 2.045 1.023 0.430 0.833 0.500 CA 1.466 13 residues pruned to eliminate duplicates Z: 14 15.998 1.899 0.549 0.608 0.923 0.846 CB 1.474 14 residues pruned to eliminate duplicates Z: 25 33.465 2.270 0.697 0.655 1.000 0.625 CB 1.536 25 residues pruned to eliminate duplicates Z: 40 38.976 2.252 0.898 0.539 0.897 0.718 CB 1.565 40 residues pruned to eliminate duplicates Z: 8 17.488 2.108 0.554 0.852 1.000 0.714 CB 1.492 8 residues pruned to eliminate duplicates Z: 6 3.013 1.532 0.376 0.240 0.800 0.600 CA 1.080 Z: 30 29.552 2.272 0.693 0.460 0.931 0.552 CB 1.597 30 residues pruned to eliminate duplicates Z: 16 14.900 1.999 0.658 0.503 0.867 0.733 CB 1.335 16 residues pruned to eliminate duplicates Z: 52 40.606 2.282 0.769 0.539 0.922 0.608 CB 1.472 52 residues pruned to eliminate duplicates Z: 8 11.056 1.947 0.840 0.670 0.857 0.714 CB 1.164 8 residues pruned to eliminate duplicates Z: 17 22.329 1.991 0.848 0.858 0.812 0.562 CB 1.375 17 residues pruned to eliminate duplicates Z: 55 44.248 2.261 0.940 0.526 0.852 0.611 CB 1.571 55 residues pruned to eliminate duplicates Z: 31 33.333 2.265 0.805 0.571 0.933 0.733 CB 1.490 31 residues pruned to eliminate duplicates Z: 6 12.640 1.780 1.024 0.749 1.000 0.400 C 1.256 6 residues pruned to eliminate duplicates Z: 39 35.179 2.065 0.885 0.561 0.868 0.684 CB 1.592 49 residues pruned to eliminate duplicates Z: 9 20.176 2.041 0.512 0.899 1.000 1.000 CA 1.653 9 residues pruned to eliminate duplicates Z: 32 22.852 2.109 0.461 0.449 0.903 0.548 CB 1.554 32 residues pruned to eliminate duplicates Z: 38 37.600 2.299 0.829 0.557 0.919 0.649 CB 1.514 38 residues pruned to eliminate duplicates Z: 17 17.865 2.202 0.698 0.548 0.812 0.625 CB 1.404 17 residues pruned to eliminate duplicates Z: 11 22.133 2.271 0.573 0.837 1.000 0.800 CA 1.465 11 residues pruned to eliminate duplicates Z: 32 21.450 2.082 0.862 0.360 0.806 0.452 CB 1.432 32 residues pruned to eliminate duplicates Z: 6 5.421 1.919 0.046 0.650 0.800 0.400 CB 1.312 6 residues pruned to eliminate duplicates Z: 9 7.208 1.785 0.374 0.685 0.875 0.750 CB 1.002 Z: 6 8.224 1.871 0.484 0.572 1.000 0.400 CA 1.235 6 residues pruned to eliminate duplicates Z: 6 2.877 1.479 0.243 0.443 0.800 0.600 CA 0.928 6 residues pruned to eliminate duplicates Z: 16 17.306 2.187 0.573 0.576 0.867 0.733 CB 1.392 16 residues pruned to eliminate duplicates Z: 8 10.225 2.100 0.038 0.875 1.000 1.000 CB 1.289 8 residues pruned to eliminate duplicates Z: 37 41.467 2.290 0.943 0.562 0.861 0.694 CB 1.698 37 residues pruned to eliminate duplicates Z: 32 26.725 2.099 0.792 0.468 0.871 0.581 CB 1.513 32 residues pruned to eliminate duplicates Z: 20 20.144 2.259 0.553 0.447 0.842 0.579 CB 1.653 20 residues pruned to eliminate duplicates Z: 10 17.222 2.190 0.978 0.598 0.889 0.778 CA 1.358 10 residues pruned to eliminate duplicates Z: 10 12.827 2.108 0.446 0.695 0.889 0.444 CB 1.321 10 residues pruned to eliminate duplicates Z: 10 2.754 1.527 0.368 0.275 0.889 0.556 CB 0.638 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 8.684 1.857 0.208 0.511 0.875 0.500 CA 1.549 9 residues pruned to eliminate duplicates Z: 6 2.520 1.570 -0.176 0.337 0.800 0.600 CA 1.301 6 residues pruned to eliminate duplicates Z: 47 44.213 2.282 0.870 0.553 0.913 0.717 CB 1.589 47 residues pruned to eliminate duplicates Z: 40 38.335 2.260 0.877 0.547 0.897 0.641 CB 1.540 40 residues pruned to eliminate duplicates Z: 38 42.719 2.321 0.909 0.569 0.919 0.649 CB 1.613 38 residues pruned to eliminate duplicates Z: 38 39.926 2.247 0.866 0.560 0.892 0.622 CB 1.656 38 residues pruned to eliminate duplicates Z: 83 52.828 2.268 0.804 0.539 0.890 0.598 CB 1.542 83 residues pruned to eliminate duplicates Z: 40 41.778 2.305 1.044 0.533 0.872 0.641 CB 1.577 40 residues pruned to eliminate duplicates Z: 38 41.551 2.291 0.991 0.584 0.919 0.703 CB 1.503 38 residues pruned to eliminate duplicates Z: 48 47.316 2.313 0.962 0.544 0.894 0.702 CB 1.629 48 residues pruned to eliminate duplicates Z: 57 45.110 2.214 0.929 0.550 0.911 0.696 CB 1.475 57 residues pruned to eliminate duplicates Z: 42 41.824 2.268 0.883 0.559 0.902 0.707 CB 1.600 42 residues pruned to eliminate duplicates Z: 39 44.997 2.298 0.959 0.544 0.947 0.658 CB 1.640 39 residues pruned to eliminate duplicates Z: 41 39.863 2.269 1.024 0.549 0.875 0.650 CB 1.495 41 residues pruned to eliminate duplicates Z: 38 41.679 2.309 0.966 0.549 0.892 0.676 CB 1.613 38 residues pruned to eliminate duplicates Z: 54 38.252 2.236 0.778 0.496 0.887 0.642 CB 1.496 54 residues pruned to eliminate duplicates Z: 40 43.508 2.291 1.043 0.566 0.897 0.718 CB 1.556 40 residues pruned to eliminate duplicates Z: 39 42.779 2.314 1.003 0.553 0.895 0.605 CB 1.589 39 residues pruned to eliminate duplicates Z: 43 41.677 2.219 1.058 0.556 0.905 0.643 CB 1.474 43 residues pruned to eliminate duplicates Z: 42 43.855 2.312 1.083 0.561 0.878 0.683 CB 1.526 42 residues pruned to eliminate duplicates Z: 37 42.837 2.245 0.999 0.533 0.944 0.694 CB 1.632 37 residues pruned to eliminate duplicates Z: 35 43.333 2.362 0.991 0.575 0.882 0.706 CB 1.667 35 residues pruned to eliminate duplicates Z: 43 37.946 2.242 1.008 0.541 0.857 0.714 CB 1.458 43 residues pruned to eliminate duplicates Z: 39 39.643 2.276 0.982 0.558 0.868 0.632 CB 1.552 39 residues pruned to eliminate duplicates Z: 42 42.223 2.278 1.037 0.561 0.878 0.683 CB 1.526 42 residues pruned to eliminate duplicates Z: 48 39.479 2.268 0.866 0.534 0.851 0.681 CB 1.546 48 residues pruned to eliminate duplicates Z: 19 14.558 2.159 0.841 0.332 0.833 0.444 CB 1.245 19 residues pruned to eliminate duplicates Z: 58 46.497 2.241 0.922 0.521 0.930 0.702 CB 1.507 58 residues pruned to eliminate duplicates Z: 39 40.580 2.314 1.000 0.546 0.868 0.684 CB 1.565 39 residues pruned to eliminate duplicates Z: 41 32.207 2.201 0.901 0.454 0.800 0.600 CB 1.595 41 residues pruned to eliminate duplicates Z: 43 40.032 2.160 0.942 0.537 0.952 0.619 CB 1.491 43 residues pruned to eliminate duplicates Z: 38 40.815 2.269 1.107 0.558 0.865 0.568 CB 1.533 38 residues pruned to eliminate duplicates Z: 40 42.805 2.277 0.930 0.595 0.923 0.769 CB 1.544 40 residues pruned to eliminate duplicates Z: 68 47.030 2.268 0.846 0.505 0.881 0.657 CB 1.550 60 residues pruned to eliminate duplicates Z: 13 20.333 2.189 0.532 0.623 0.917 0.667 CA 1.700 13 residues pruned to eliminate duplicates Z: 25 23.977 2.390 0.901 0.533 0.750 0.458 CB 1.391 25 residues pruned to eliminate duplicates Z: 15 16.278 2.436 0.656 0.494 0.786 0.643 CB 1.380 15 residues pruned to eliminate duplicates Z: 17 15.858 2.286 0.499 0.505 0.812 0.500 CB 1.416 17 residues pruned to eliminate duplicates Z: 54 38.358 2.267 0.783 0.512 0.887 0.642 CB 1.453 54 residues pruned to eliminate duplicates Z: 32 26.621 2.319 0.788 0.519 0.871 0.645 CB 1.299 32 residues pruned to eliminate duplicates Z: 62 45.554 2.283 0.815 0.519 0.934 0.574 CB 1.477 62 residues pruned to eliminate duplicates Z: 61 43.311 2.275 0.853 0.539 0.883 0.550 CB 1.445 61 residues pruned to eliminate duplicates Z: 33 26.809 2.308 0.680 0.469 0.812 0.438 CB 1.553 33 residues pruned to eliminate duplicates Z: 33 31.075 2.279 0.575 0.600 0.844 0.531 CB 1.649 33 residues pruned to eliminate duplicates Z: 11 24.476 2.204 1.446 0.595 0.900 0.600 CB 1.456 11 residues pruned to eliminate duplicates Z: 10 28.878 2.360 1.378 0.653 0.889 0.667 CB 1.673 10 residues pruned to eliminate duplicates Z: 60 44.941 2.324 0.807 0.556 0.881 0.627 CB 1.497 60 residues pruned to eliminate duplicates Z: 33 27.970 2.345 0.877 0.510 0.812 0.562 CB 1.369 33 residues pruned to eliminate duplicates Z: 63 45.562 2.226 0.833 0.538 0.919 0.565 CB 1.486 63 residues pruned to eliminate duplicates Z: 62 40.055 2.282 0.827 0.538 0.869 0.590 CB 1.364 62 residues pruned to eliminate duplicates Z: 11 20.909 2.243 1.014 0.562 0.900 0.500 CB 1.532 11 residues pruned to eliminate duplicates Z: 11 23.718 2.261 0.901 0.577 0.900 0.500 CB 1.800 11 residues pruned to eliminate duplicates Z: 10 21.955 2.410 1.336 0.599 0.667 0.556 CB 1.774 10 residues pruned to eliminate duplicates Z: 33 26.004 2.236 0.857 0.434 0.812 0.594 CB 1.458 33 residues pruned to eliminate duplicates Z: 22 21.437 2.219 0.668 0.409 0.905 0.571 CB 1.536 22 residues pruned to eliminate duplicates Z: 13 16.121 2.130 0.548 0.434 0.917 0.833 CB 1.648 13 residues pruned to eliminate duplicates Z: 10 13.876 2.004 0.495 0.824 0.889 0.556 CB 1.313 10 residues pruned to eliminate duplicates Z: 31 27.984 2.244 0.801 0.466 0.867 0.600 CB 1.510 22 residues pruned to eliminate duplicates Z: 10 20.026 1.944 0.810 0.840 1.000 0.556 CB 1.416 10 residues pruned to eliminate duplicates Z: 20 22.831 2.261 0.623 0.470 0.895 0.579 CB 1.644 20 residues pruned to eliminate duplicates Z: 31 28.404 2.275 0.755 0.467 0.867 0.667 CB 1.551 31 residues pruned to eliminate duplicates Z: 32 26.395 2.251 0.818 0.446 0.806 0.613 CB 1.519 32 residues pruned to eliminate duplicates Z: 28 21.273 2.165 0.657 0.424 0.852 0.481 CB 1.449 28 residues pruned to eliminate duplicates Z: 21 25.013 2.238 0.773 0.444 0.900 0.600 CB 1.660 21 residues pruned to eliminate duplicates Z: 28 26.838 2.252 0.642 0.474 0.889 0.519 CB 1.612 28 residues pruned to eliminate duplicates Z: 32 21.490 2.088 0.846 0.422 0.806 0.452 CB 1.347 32 residues pruned to eliminate duplicates Z: 37 26.007 2.115 0.845 0.415 0.889 0.556 CB 1.366 37 residues pruned to eliminate duplicates Z: 21 28.174 2.291 0.828 0.447 0.950 0.700 CB 1.673 21 residues pruned to eliminate duplicates Z: 25 19.681 2.074 0.777 0.372 0.875 0.583 CB 1.429 25 residues pruned to eliminate duplicates Z: 24 20.268 2.136 0.672 0.378 0.870 0.565 CB 1.550 24 residues pruned to eliminate duplicates Z: 35 26.847 2.146 0.707 0.398 0.912 0.412 CB 1.536 35 residues pruned to eliminate duplicates Z: 23 21.713 2.176 0.826 0.402 0.864 0.591 CB 1.496 23 residues pruned to eliminate duplicates Z: 23 21.657 2.108 0.840 0.374 0.909 0.500 CB 1.498 23 residues pruned to eliminate duplicates Z: 21 20.838 2.103 0.621 0.415 0.950 0.550 CB 1.573 21 residues pruned to eliminate duplicates Z: 22 20.996 2.172 0.713 0.365 0.905 0.571 CB 1.574 22 residues pruned to eliminate duplicates Z: 30 20.349 2.034 0.608 0.347 0.897 0.517 CB 1.521 30 residues pruned to eliminate duplicates Z: 7 6.111 1.807 0.245 0.445 0.833 0.833 N 1.409 Z: 6 8.616 1.769 1.112 0.345 1.000 0.800 C 1.221 6 residues pruned to eliminate duplicates Z: 63 41.152 2.314 0.739 0.500 0.887 0.565 CB 1.463 63 residues pruned to eliminate duplicates Z: 32 27.732 2.135 0.631 0.580 0.935 0.645 CB 1.416 32 residues pruned to eliminate duplicates Z: 61 50.258 2.296 0.899 0.528 0.900 0.667 CB 1.607 61 residues pruned to eliminate duplicates Z: 63 49.042 2.261 0.937 0.548 0.887 0.694 CB 1.529 63 residues pruned to eliminate duplicates Z: 54 36.267 2.277 0.732 0.477 0.868 0.660 CB 1.489 54 residues pruned to eliminate duplicates Z: 52 37.936 2.330 0.717 0.530 0.863 0.569 CB 1.495 52 residues pruned to eliminate duplicates Z: 22 30.387 2.302 0.898 0.487 0.952 0.714 CB 1.616 22 residues pruned to eliminate duplicates Z: 25 26.946 2.298 0.862 0.447 0.875 0.542 CB 1.551 25 residues pruned to eliminate duplicates Z: 27 28.097 2.223 0.857 0.523 0.885 0.500 CB 1.475 27 residues pruned to eliminate duplicates Z: 33 31.866 2.214 0.789 0.525 0.906 0.594 CB 1.531 33 residues pruned to eliminate duplicates Z: 26 33.675 2.255 0.947 0.610 0.960 0.680 CB 1.440 26 residues pruned to eliminate duplicates Z: 29 30.242 2.184 0.870 0.562 0.893 0.679 CB 1.475 29 residues pruned to eliminate duplicates Z: 30 29.894 2.142 0.875 0.572 0.862 0.586 CB 1.495 30 residues pruned to eliminate duplicates Z: 31 31.005 2.177 0.878 0.588 0.867 0.600 CB 1.468 31 residues pruned to eliminate duplicates Z: 32 29.107 2.203 0.775 0.541 0.871 0.548 CB 1.475 32 residues pruned to eliminate duplicates Z: 33 28.385 2.205 0.650 0.516 0.938 0.625 CB 1.448 33 residues pruned to eliminate duplicates Z: 34 28.315 2.128 0.808 0.501 0.909 0.576 CB 1.408 34 residues pruned to eliminate duplicates Z: 40 33.265 2.272 0.831 0.544 0.872 0.564 CB 1.407 40 residues pruned to eliminate duplicates Z: 30 30.021 2.247 0.704 0.563 0.931 0.517 CB 1.471 30 residues pruned to eliminate duplicates Z: 29 31.327 2.208 0.854 0.563 0.929 0.643 CB 1.464 29 residues pruned to eliminate duplicates Z: 32 32.720 2.238 0.773 0.520 0.968 0.548 CB 1.501 32 residues pruned to eliminate duplicates Z: 43 32.393 2.190 0.739 0.489 0.905 0.619 CB 1.466 43 residues pruned to eliminate duplicates Z: 38 33.018 2.265 0.899 0.501 0.865 0.595 CB 1.458 38 residues pruned to eliminate duplicates Z: 42 33.668 2.221 0.866 0.502 0.902 0.610 CB 1.403 42 residues pruned to eliminate duplicates Z: 60 40.471 2.297 0.771 0.498 0.932 0.525 CB 1.392 60 residues pruned to eliminate duplicates Z: 57 34.259 2.204 0.712 0.480 0.911 0.607 CB 1.360 57 residues pruned to eliminate duplicates Z: 14 19.244 2.206 0.470 0.576 0.923 0.769 CB 1.657 14 residues pruned to eliminate duplicates Z: 39 24.776 2.088 0.597 0.401 0.895 0.579 CB 1.494 39 residues pruned to eliminate duplicates Z: 9 17.710 2.284 0.800 0.458 0.875 0.625 CB 1.816 8 residues pruned to eliminate duplicates Z: 6 4.678 1.540 1.413 0.401 0.600 0.600 N 1.042 6 residues pruned to eliminate duplicates Z: 14 15.838 2.002 0.457 0.592 0.923 0.615 CA 1.493 14 residues pruned to eliminate duplicates Z: 17 18.841 2.024 0.641 0.491 1.000 0.688 CB 1.431 17 residues pruned to eliminate duplicates Z: 25 25.377 2.130 1.224 0.268 0.875 0.417 CB 1.626 24 residues pruned to eliminate duplicates Z: 6 9.357 1.939 1.069 0.408 1.000 0.400 CA 1.149 6 residues pruned to eliminate duplicates Z: 9 14.536 2.215 1.261 0.272 0.875 0.375 CB 1.520 9 residues pruned to eliminate duplicates Z: 17 25.840 2.338 1.235 0.291 0.875 0.375 CB 1.786 17 residues pruned to eliminate duplicates Z: 18 20.574 2.248 1.191 0.266 0.824 0.471 CB 1.606 18 residues pruned to eliminate duplicates Z: 39 40.091 2.343 0.969 0.441 0.895 0.526 CB 1.674 39 residues pruned to eliminate duplicates Z: 26 20.094 1.926 0.955 0.273 0.920 0.400 CB 1.500 26 residues pruned to eliminate duplicates Z: 17 28.573 2.345 1.158 0.343 0.938 0.438 CB 1.787 17 residues pruned to eliminate duplicates Z: 17 25.931 2.305 1.114 0.413 0.812 0.500 CB 1.795 17 residues pruned to eliminate duplicates Z: 21 23.943 2.133 1.150 0.369 0.850 0.400 CB 1.580 21 residues pruned to eliminate duplicates Z: 33 20.811 2.094 0.851 0.312 0.844 0.500 CB 1.386 33 residues pruned to eliminate duplicates Z: 17 29.278 2.339 1.247 0.344 0.938 0.562 CB 1.761 17 residues pruned to eliminate duplicates Z: 18 27.733 2.326 1.179 0.338 0.941 0.529 CB 1.682 17 residues pruned to eliminate duplicates 154 residues left after pruning, divided into chains as follows: A: 9 B: 125 C: 20 CC for partial structure against native data = 37.36 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.500, Connect. = 0.743 for dens.mod. cycle 1 = 0.300, Contrast = 0.589, Connect. = 0.779 for dens.mod. cycle 2 = 0.300, Contrast = 0.708, Connect. = 0.810 for dens.mod. cycle 3 = 0.300, Contrast = 0.728, Connect. = 0.813 for dens.mod. cycle 4 = 0.300, Contrast = 0.746, Connect. = 0.816 for dens.mod. cycle 5 = 0.300, Contrast = 0.755, Connect. = 0.818 for dens.mod. cycle 6 = 0.300, Contrast = 0.763, Connect. = 0.820 for dens.mod. cycle 7 = 0.300, Contrast = 0.768, Connect. = 0.821 for dens.mod. cycle 8 TimeTaking 78.75