null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 19:22:12 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: ./2fqp-1.8-parrot-mrncs/2fqp-1.8-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2fqp-1.8-parrot-mrncs/2fqp-1.8-parrot-mrncs.ins Phases from ./2fqp-1.8-parrot-mrncs/2fqp-1.8-parrot-mrncs.phi Native data from ./2fqp-1.8-parrot-mrncs/2fqp-1.8-parrot-mrncs.hkl Listing output to ./2fqp-1.8-parrot-mrncs/2fqp-1.8-parrot-mrncs.lst Phases output to ./2fqp-1.8-parrot-mrncs/2fqp-1.8-parrot-mrncs.phs Poly-Ala trace output to ./2fqp-1.8-parrot-mrncs/2fqp-1.8-parrot-mrncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 1 21 1 Allowed origin shift code: 2 27534 Reflections read from file ./2fqp-1.8-parrot-mrncs/2fqp-1.8-parrot-mrncs.phi 27534 Reflections read from file ./2fqp-1.8-parrot-mrncs/2fqp-1.8-parrot-mrncs.hkl 27534 Unique data, highest resolution = 1.800 Angstroms Anisotropic scaling: intensities multiplied by -0.000181h^2 +0.000057k^2 +0.000016l^2 +0.000000kl +0.000094hl +0.000000hk 2653 Reflections with d > 2.000 and 0 in range 2.000 > d > 1.800 added Density sharpening factor set to 1.05 Fourier grid = 64 x 256 x 45 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.744 = 0.300, Contrast = 0.211, Connect. = 0.647 for dens.mod. cycle 1 = 0.300, Contrast = 0.271, Connect. = 0.672 for dens.mod. cycle 2 = 0.300, Contrast = 0.356, Connect. = 0.712 for dens.mod. cycle 3 = 0.300, Contrast = 0.385, Connect. = 0.721 for dens.mod. cycle 4 = 0.300, Contrast = 0.402, Connect. = 0.727 for dens.mod. cycle 5 = 0.300, Contrast = 0.414, Connect. = 0.730 for dens.mod. cycle 6 = 0.300, Contrast = 0.422, Connect. = 0.731 for dens.mod. cycle 7 = 0.300, Contrast = 0.428, Connect. = 0.733 for dens.mod. cycle 8 = 0.300, Contrast = 0.433, Connect. = 0.733 for dens.mod. cycle 9 = 0.300, Contrast = 0.437, Connect. = 0.734 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2690 peaks > 0.5 sigma used to seed fragment search Space for about 373 unique residues taking solvent into account 500 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 19.569 1.976 1.154 0.601 0.941 0.824 CB 1.076 B: 20 18.895 1.895 1.000 0.417 1.000 0.684 CB 1.247 18 residues pruned to eliminate duplicates C: 19 12.954 1.896 0.665 0.456 0.944 0.722 CB 1.072 19 residues pruned to eliminate duplicates D: 6 7.570 1.852 0.531 0.540 0.800 0.600 CA 1.436 E: 10 13.488 1.990 0.927 0.472 0.889 0.667 CB 1.356 F: 18 15.401 1.910 1.103 0.586 1.000 0.941 CB 0.857 G: 11 7.817 1.546 0.533 0.383 0.900 0.600 C 1.312 H: 18 12.020 1.866 0.684 0.503 0.882 0.647 CB 1.048 18 residues pruned to eliminate duplicates I: 12 12.980 1.863 0.857 0.596 0.909 0.636 CB 1.135 J: 20 12.390 1.886 0.656 0.301 0.895 0.579 CA 1.271 K: 18 14.519 1.897 0.850 0.368 0.941 0.588 CB 1.229 L: 12 5.269 1.724 0.575 0.302 0.818 0.455 CA 0.891 6 residues pruned to eliminate duplicates M: 10 18.874 1.965 1.047 0.707 0.889 0.667 CB 1.458 10 residues pruned to eliminate duplicates N: 27 19.420 1.840 0.824 0.515 0.885 0.615 CB 1.264 O: 20 17.061 1.962 0.881 0.551 0.947 0.684 CB 1.065 18 residues pruned to eliminate duplicates P: 20 18.613 1.990 0.966 0.509 0.947 0.684 CB 1.142 20 residues pruned to eliminate duplicates Q: 46 15.700 1.813 0.601 0.399 0.844 0.578 CB 1.063 32 residues pruned to eliminate duplicates R: 6 4.823 1.710 1.074 0.450 0.800 0.800 CA 0.800 6 residues pruned to eliminate duplicates S: 14 8.453 1.834 0.586 0.435 0.923 0.692 CB 0.934 T: 20 10.843 1.822 0.782 0.366 0.737 0.474 CB 1.200 21 residues pruned to eliminate duplicates U: 7 12.881 1.992 1.451 0.551 0.833 0.667 CB 1.230 7 residues pruned to eliminate duplicates V: 21 16.732 2.007 0.893 0.412 0.900 0.500 CB 1.199 20 residues pruned to eliminate duplicates W: 15 10.381 1.630 0.667 0.549 0.786 0.643 CB 1.239 14 residues pruned to eliminate duplicates X: 11 12.445 1.842 0.876 0.638 1.000 0.700 CB 1.001 11 residues pruned to eliminate duplicates Y: 18 13.124 1.865 0.916 0.487 0.882 0.765 CB 1.023 18 residues pruned to eliminate duplicates Z: 6 8.589 1.924 0.924 0.635 0.800 0.800 CB 1.143 Z: 10 8.003 1.961 0.575 0.363 0.667 0.556 C 1.501 10 residues pruned to eliminate duplicates Z: 26 19.122 1.795 0.758 0.550 0.960 0.560 CB 1.202 26 residues pruned to eliminate duplicates Z: 16 11.237 1.903 0.815 0.522 0.933 0.600 CB 0.881 18 residues pruned to eliminate duplicates Z: 23 18.870 1.891 0.784 0.438 0.909 0.455 CB 1.398 23 residues pruned to eliminate duplicates Z: 14 20.862 2.002 1.337 0.619 0.923 0.692 CB 1.197 14 residues pruned to eliminate duplicates Z: 6 3.704 1.819 0.557 0.298 0.800 0.600 CB 0.916 6 residues pruned to eliminate duplicates Z: 8 6.790 1.561 0.505 0.681 0.857 0.571 CA 1.079 8 residues pruned to eliminate duplicates Z: 20 13.102 1.921 0.709 0.435 0.895 0.684 CB 1.094 20 residues pruned to eliminate duplicates Z: 27 21.536 1.810 1.033 0.540 0.885 0.615 CB 1.248 27 residues pruned to eliminate duplicates Z: 8 3.361 1.572 0.048 0.405 1.000 0.429 CB 0.851 Z: 6 9.327 1.953 0.909 0.609 0.800 0.600 CB 1.260 6 residues pruned to eliminate duplicates Z: 8 9.614 1.867 1.432 0.556 0.714 0.714 CB 1.061 Z: 6 4.107 1.770 0.133 0.600 0.800 0.800 CA 1.041 Z: 25 12.084 1.640 0.767 0.383 0.833 0.500 CB 1.156 Z: 13 10.453 1.680 0.489 0.587 0.917 0.667 CB 1.210 13 residues pruned to eliminate duplicates Z: 18 8.986 1.603 0.590 0.522 0.824 0.706 CB 1.017 14 residues pruned to eliminate duplicates Z: 29 15.158 1.795 0.805 0.436 0.857 0.500 CB 1.102 18 residues pruned to eliminate duplicates Z: 9 6.499 1.832 0.574 0.387 0.750 0.375 CA 1.198 Z: 14 8.991 1.751 1.280 0.616 0.846 0.692 CB 0.662 Z: 21 12.545 1.896 0.861 0.425 0.850 0.650 CB 1.011 21 residues pruned to eliminate duplicates Z: 12 9.754 1.827 0.486 0.429 0.909 0.636 CA 1.283 12 residues pruned to eliminate duplicates Z: 20 15.464 1.999 0.918 0.494 0.895 0.737 CB 1.041 20 residues pruned to eliminate duplicates Z: 21 12.654 1.892 0.635 0.475 0.850 0.750 CB 1.103 21 residues pruned to eliminate duplicates Z: 21 18.252 1.929 0.909 0.513 0.950 0.750 CB 1.151 21 residues pruned to eliminate duplicates Z: 11 8.723 1.989 0.855 0.402 0.800 0.700 CB 1.036 10 residues pruned to eliminate duplicates Z: 23 15.699 1.925 0.812 0.363 0.955 0.727 CB 1.165 15 residues pruned to eliminate duplicates Z: 11 9.576 1.629 0.716 0.697 0.900 0.900 CB 1.006 Z: 20 16.167 1.902 0.922 0.525 0.895 0.789 CB 1.106 20 residues pruned to eliminate duplicates Z: 12 9.813 1.834 0.475 0.383 0.909 0.545 CA 1.361 12 residues pruned to eliminate duplicates Z: 7 9.268 1.904 1.165 0.401 0.833 0.667 N 1.222 7 residues pruned to eliminate duplicates Z: 8 11.493 1.855 1.147 0.588 0.857 0.714 CB 1.170 8 residues pruned to eliminate duplicates Z: 31 10.588 1.809 0.400 0.438 0.833 0.700 CB 0.977 31 residues pruned to eliminate duplicates Z: 7 7.950 1.939 1.103 0.513 0.667 0.667 CB 1.179 Z: 11 6.506 1.806 0.461 0.413 0.900 0.600 CB 0.948 11 residues pruned to eliminate duplicates Z: 11 10.538 1.816 0.574 0.585 0.900 0.700 CB 1.193 13 residues pruned to eliminate duplicates Z: 7 10.668 1.918 1.082 0.660 0.833 0.833 CB 1.129 7 residues pruned to eliminate duplicates Z: 19 10.845 1.842 0.537 0.466 0.889 0.667 CB 1.052 19 residues pruned to eliminate duplicates Z: 24 13.083 1.712 0.486 0.457 0.957 0.652 CB 1.171 24 residues pruned to eliminate duplicates Z: 12 13.671 1.851 0.555 0.677 1.000 0.545 CB 1.217 12 residues pruned to eliminate duplicates Z: 13 9.667 1.844 0.670 0.440 0.833 0.500 CB 1.157 Z: 15 16.554 1.946 0.915 0.581 0.929 0.643 CB 1.183 15 residues pruned to eliminate duplicates Z: 11 10.899 1.761 0.655 0.637 0.900 0.600 CB 1.155 11 residues pruned to eliminate duplicates Z: 17 14.201 1.976 0.758 0.412 0.875 0.562 CA 1.281 17 residues pruned to eliminate duplicates Z: 20 13.970 1.859 0.908 0.526 0.947 0.895 CB 0.930 18 residues pruned to eliminate duplicates Z: 19 22.807 2.023 0.975 0.574 1.000 0.889 CB 1.253 19 residues pruned to eliminate duplicates Z: 7 6.308 1.731 0.657 0.572 1.000 0.833 CB 0.838 6 residues pruned to eliminate duplicates Z: 20 16.155 1.959 1.083 0.495 0.842 0.842 CB 1.084 20 residues pruned to eliminate duplicates Z: 20 19.075 2.012 1.261 0.564 0.895 0.842 CB 1.011 20 residues pruned to eliminate duplicates Z: 21 18.765 1.996 0.950 0.525 1.000 0.800 CB 1.052 21 residues pruned to eliminate duplicates Z: 9 15.641 1.871 0.844 0.737 1.000 0.875 CB 1.296 9 residues pruned to eliminate duplicates Z: 16 6.244 1.628 0.621 0.406 0.600 0.467 CB 1.124 16 residues pruned to eliminate duplicates Z: 19 13.531 1.961 0.969 0.482 0.889 0.667 CB 0.947 20 residues pruned to eliminate duplicates Z: 13 6.985 1.669 0.295 0.504 0.833 0.750 CB 1.115 13 residues pruned to eliminate duplicates Z: 12 8.033 1.592 0.701 0.248 1.000 0.545 CB 1.195 12 residues pruned to eliminate duplicates Z: 17 9.954 1.770 0.532 0.414 0.812 0.625 CB 1.235 12 residues pruned to eliminate duplicates Z: 14 9.611 1.852 0.540 0.371 0.846 0.538 CA 1.269 14 residues pruned to eliminate duplicates Z: 25 20.256 1.875 0.931 0.471 0.958 0.583 CB 1.228 25 residues pruned to eliminate duplicates Z: 12 14.112 1.878 1.086 0.698 0.909 0.818 CB 0.997 12 residues pruned to eliminate duplicates Z: 7 10.659 1.958 1.253 0.594 0.833 0.833 CB 1.082 7 residues pruned to eliminate duplicates Z: 7 8.441 1.877 1.027 0.554 0.667 0.667 CA 1.289 7 residues pruned to eliminate duplicates Z: 41 17.374 1.855 0.750 0.421 0.850 0.650 CB 1.081 55 residues pruned to eliminate duplicates Z: 15 8.733 1.895 0.346 0.323 0.929 0.643 CA 1.198 15 residues pruned to eliminate duplicates Z: 26 18.126 1.868 0.624 0.546 0.920 0.720 CB 1.242 26 residues pruned to eliminate duplicates Z: 7 6.638 1.655 0.617 0.355 1.000 0.667 CB 1.184 7 residues pruned to eliminate duplicates Z: 19 15.652 1.913 0.916 0.473 0.944 0.667 CB 1.096 19 residues pruned to eliminate duplicates Z: 10 10.498 1.971 0.583 0.657 0.889 0.778 CA 1.090 11 residues pruned to eliminate duplicates Z: 18 9.930 1.712 0.478 0.459 0.941 0.529 CB 1.055 18 residues pruned to eliminate duplicates Z: 22 14.417 1.783 0.552 0.550 0.952 0.714 CB 1.137 25 residues pruned to eliminate duplicates Z: 18 12.112 1.710 0.643 0.469 0.765 0.588 CA 1.411 14 residues pruned to eliminate duplicates Z: 10 7.965 1.881 0.458 0.390 1.000 0.778 CB 1.088 11 residues pruned to eliminate duplicates Z: 14 11.014 1.931 0.701 0.529 0.846 0.538 CB 1.068 7 residues pruned to eliminate duplicates Z: 30 11.990 1.678 0.631 0.513 0.828 0.655 CB 0.970 30 residues pruned to eliminate duplicates Z: 18 13.070 1.838 0.692 0.484 0.941 0.588 CB 1.100 18 residues pruned to eliminate duplicates Z: 12 14.815 1.819 0.865 0.601 1.000 0.636 CB 1.196 18 residues pruned to eliminate duplicates Z: 10 5.688 1.569 0.282 0.343 0.889 0.556 C 1.257 10 residues pruned to eliminate duplicates Z: 20 17.602 1.918 0.952 0.512 0.947 0.789 CB 1.125 20 residues pruned to eliminate duplicates Z: 18 7.737 1.684 0.424 0.409 0.824 0.529 CB 1.045 18 residues pruned to eliminate duplicates Z: 12 15.488 1.926 1.106 0.751 0.909 0.909 CB 1.013 20 residues pruned to eliminate duplicates Z: 10 6.535 1.802 0.822 0.420 0.778 0.667 CB 0.928 10 residues pruned to eliminate duplicates Z: 17 9.988 1.682 1.006 0.599 0.812 0.688 CB 0.829 Z: 18 8.481 1.654 0.558 0.466 0.882 0.588 CB 0.937 11 residues pruned to eliminate duplicates Z: 8 5.764 1.349 0.786 0.472 1.000 0.714 CB 0.930 7 residues pruned to eliminate duplicates Z: 10 4.753 1.493 0.607 0.435 0.667 0.556 CA 1.059 Z: 7 9.064 1.675 0.820 0.526 1.000 0.833 C 1.183 7 residues pruned to eliminate duplicates Z: 21 14.846 1.936 0.720 0.483 0.950 0.750 CB 1.068 21 residues pruned to eliminate duplicates 7 1.525 1.443 0.103 0.083 0.667 0.500 CB 1.007 ? Z: 10 7.586 1.680 0.745 0.315 0.889 0.556 CA 1.190 10 residues pruned to eliminate duplicates Z: 15 11.984 2.001 0.743 0.572 0.929 0.786 CB 0.922 14 residues pruned to eliminate duplicates Z: 6 11.964 1.951 0.806 0.826 1.000 0.800 CA 1.146 6 residues pruned to eliminate duplicates Z: 20 11.127 1.695 0.645 0.429 0.947 0.526 CB 1.040 20 residues pruned to eliminate duplicates Z: 24 10.798 1.779 0.456 0.446 0.913 0.609 CB 1.006 24 residues pruned to eliminate duplicates Z: 18 5.028 1.705 0.238 0.265 0.765 0.353 CB 0.987 18 residues pruned to eliminate duplicates Z: 8 5.629 1.709 0.398 0.601 0.714 0.714 CB 1.133 8 residues pruned to eliminate duplicates Z: 6 9.887 1.554 0.831 0.731 1.000 0.600 CB 1.262 Z: 9 7.608 1.506 0.890 0.651 0.875 0.625 CB 0.937 8 residues pruned to eliminate duplicates Z: 14 10.622 1.808 0.517 0.451 0.923 0.538 CA 1.223 14 residues pruned to eliminate duplicates Z: 20 15.017 1.851 0.933 0.529 0.895 0.737 CB 1.045 20 residues pruned to eliminate duplicates Z: 19 10.129 1.832 0.592 0.463 0.944 0.556 CB 0.899 19 residues pruned to eliminate duplicates Z: 16 6.507 1.648 0.222 0.419 0.933 0.600 CB 0.972 16 residues pruned to eliminate duplicates Z: 9 7.947 1.784 0.830 0.520 0.875 0.750 CB 0.964 9 residues pruned to eliminate duplicates Z: 19 9.108 1.908 0.693 0.439 0.778 0.667 CB 0.911 19 residues pruned to eliminate duplicates Z: 13 11.622 1.735 0.773 0.748 1.000 0.667 CB 0.874 13 residues pruned to eliminate duplicates Z: 16 11.888 1.880 0.575 0.399 0.933 0.600 CB 1.236 13 residues pruned to eliminate duplicates Z: 20 9.700 1.756 0.583 0.438 0.842 0.632 CB 1.014 20 residues pruned to eliminate duplicates Z: 6 12.127 1.931 0.842 0.815 1.000 1.000 CB 1.160 6 residues pruned to eliminate duplicates Z: 14 9.448 1.697 0.923 0.434 0.846 0.692 CB 1.016 14 residues pruned to eliminate duplicates Z: 10 7.269 1.729 0.838 0.635 0.778 0.778 CB 0.864 10 residues pruned to eliminate duplicates Z: 19 13.882 1.893 1.168 0.508 0.889 0.778 CB 0.890 18 residues pruned to eliminate duplicates Z: 9 4.921 1.632 0.261 0.602 0.750 0.625 CB 1.023 9 residues pruned to eliminate duplicates Z: 14 9.326 1.766 0.598 0.438 0.923 0.615 CB 1.058 10 residues pruned to eliminate duplicates Z: 28 20.527 1.825 0.774 0.547 0.926 0.741 CB 1.258 28 residues pruned to eliminate duplicates Z: 11 11.669 1.939 0.676 0.400 1.000 0.600 CA 1.261 11 residues pruned to eliminate duplicates Z: 23 10.172 1.642 0.529 0.431 0.909 0.636 CB 1.020 23 residues pruned to eliminate duplicates Z: 24 12.585 1.685 0.719 0.544 0.870 0.739 CB 0.998 35 residues pruned to eliminate duplicates Z: 11 8.254 1.645 0.636 0.520 0.900 0.500 CB 1.057 Z: 7 6.854 1.727 0.305 0.667 1.000 1.000 CA 1.064 7 residues pruned to eliminate duplicates Z: 11 7.438 1.894 0.519 0.560 0.800 0.700 CB 0.965 11 residues pruned to eliminate duplicates Z: 19 10.673 1.685 0.674 0.538 0.889 0.722 CB 0.967 30 residues pruned to eliminate duplicates Z: 7 4.148 1.524 0.571 0.266 0.833 0.500 CB 1.109 Z: 18 9.308 1.672 0.445 0.485 0.882 0.647 CB 1.076 16 residues pruned to eliminate duplicates Z: 22 17.915 1.947 1.089 0.525 0.952 0.762 CB 0.984 22 residues pruned to eliminate duplicates Z: 10 5.777 1.585 0.504 0.473 1.000 0.333 CB 0.830 10 residues pruned to eliminate duplicates Z: 14 10.313 1.727 0.554 0.456 0.846 0.538 CA 1.317 14 residues pruned to eliminate duplicates Z: 8 5.213 1.718 0.351 0.559 0.714 0.571 CB 1.123 10 residues pruned to eliminate duplicates Z: 27 16.731 1.853 0.696 0.483 0.923 0.577 CB 1.151 26 residues pruned to eliminate duplicates Z: 10 7.568 1.882 0.514 0.524 0.889 0.556 CB 0.973 10 residues pruned to eliminate duplicates Z: 19 14.453 1.842 0.852 0.463 0.889 0.722 CB 1.167 19 residues pruned to eliminate duplicates Z: 7 6.609 1.375 0.694 0.784 0.833 0.667 C 1.083 7 residues pruned to eliminate duplicates Z: 13 7.241 1.626 0.775 0.433 0.750 0.667 CB 1.035 16 residues pruned to eliminate duplicates Z: 27 19.315 1.865 0.952 0.446 0.885 0.538 CB 1.244 27 residues pruned to eliminate duplicates Z: 15 5.990 1.894 0.456 0.347 0.786 0.500 CB 0.872 15 residues pruned to eliminate duplicates Z: 19 10.191 1.814 0.423 0.410 0.944 0.556 CB 1.083 17 residues pruned to eliminate duplicates Z: 13 12.805 1.764 0.943 0.641 0.833 0.667 CB 1.134 13 residues pruned to eliminate duplicates Z: 34 18.815 1.822 0.803 0.511 0.879 0.606 CB 1.122 34 residues pruned to eliminate duplicates Z: 30 14.657 1.877 0.830 0.467 0.828 0.621 CB 0.990 43 residues pruned to eliminate duplicates Z: 17 13.243 1.925 0.555 0.503 0.938 0.750 CB 1.176 17 residues pruned to eliminate duplicates Z: 18 10.490 1.709 0.887 0.444 0.941 0.647 CB 0.888 18 residues pruned to eliminate duplicates Z: 22 7.838 1.703 0.485 0.274 0.810 0.476 CB 1.080 11 residues pruned to eliminate duplicates Z: 20 10.880 1.738 0.727 0.486 0.842 0.474 CB 1.002 20 residues pruned to eliminate duplicates Z: 7 4.352 1.619 0.959 0.316 0.667 0.333 CB 1.030 Z: 7 8.444 1.549 0.950 0.625 0.833 0.667 CA 1.217 7 residues pruned to eliminate duplicates Z: 12 9.434 1.742 0.726 0.558 0.909 0.636 CB 0.983 12 residues pruned to eliminate duplicates Z: 13 10.459 1.988 0.586 0.548 1.000 0.500 CB 0.914 14 residues pruned to eliminate duplicates Z: 10 13.253 1.797 0.571 0.761 1.000 0.667 CB 1.241 10 residues pruned to eliminate duplicates Z: 14 7.672 1.721 0.481 0.506 0.846 0.538 CB 0.981 9 residues pruned to eliminate duplicates Z: 9 6.182 1.666 0.743 0.455 0.750 0.250 CB 1.051 9 residues pruned to eliminate duplicates Z: 10 9.615 1.756 0.663 0.335 1.000 0.667 CB 1.315 10 residues pruned to eliminate duplicates Z: 9 4.893 1.524 0.542 0.360 0.875 0.625 CB 0.978 Z: 7 3.624 1.497 0.699 0.232 1.000 0.667 CB 0.794 7 residues pruned to eliminate duplicates Z: 20 17.063 1.982 0.728 0.468 0.947 0.737 CB 1.246 20 residues pruned to eliminate duplicates Z: 13 8.511 1.759 0.529 0.392 0.833 0.417 CB 1.229 13 residues pruned to eliminate duplicates Z: 6 5.097 1.530 0.773 0.438 1.000 1.000 CB 0.896 Z: 8 4.135 1.476 0.448 0.693 0.857 0.714 CB 0.715 Z: 6 2.650 1.564 -0.253 0.326 1.000 0.600 C 1.227 Z: 6 4.664 1.658 0.379 0.561 1.000 0.600 CB 0.860 Z: 12 9.182 1.780 0.513 0.453 0.909 0.636 CB 1.185 12 residues pruned to eliminate duplicates Z: 19 7.323 1.867 0.320 0.414 0.944 0.778 CB 0.811 19 residues pruned to eliminate duplicates Z: 11 9.257 1.792 0.682 0.442 0.900 0.700 CB 1.146 11 residues pruned to eliminate duplicates Z: 9 5.797 1.571 0.611 0.421 0.875 0.625 CB 1.006 9 residues pruned to eliminate duplicates Z: 16 8.501 1.777 0.334 0.401 0.933 0.667 CB 1.101 16 residues pruned to eliminate duplicates Z: 12 3.467 1.736 0.090 0.358 0.727 0.364 CB 0.886 12 residues pruned to eliminate duplicates Z: 18 5.728 1.643 0.369 0.285 0.882 0.588 CB 0.892 18 residues pruned to eliminate duplicates Z: 7 9.108 1.757 0.459 0.684 1.000 1.000 CB 1.226 7 residues pruned to eliminate duplicates Z: 14 9.537 1.796 0.577 0.392 1.000 0.462 CB 1.047 13 residues pruned to eliminate duplicates Z: 8 3.499 1.688 0.503 0.397 0.714 0.571 CB 0.813 Z: 13 7.008 1.664 0.076 0.466 0.917 0.583 CB 1.276 13 residues pruned to eliminate duplicates Z: 6 3.614 1.546 0.030 0.453 1.000 0.400 CB 1.065 Z: 19 6.505 1.688 0.283 0.330 0.722 0.500 CA 1.181 19 residues pruned to eliminate duplicates Z: 6 4.260 1.368 0.353 0.633 1.000 0.800 CB 0.908 Z: 21 21.375 1.938 0.988 0.554 1.000 0.850 CB 1.176 21 residues pruned to eliminate duplicates Z: 13 8.355 1.630 0.710 0.423 0.917 0.667 CB 1.023 13 residues pruned to eliminate duplicates Z: 20 11.489 1.866 0.798 0.495 0.947 0.789 CB 0.833 20 residues pruned to eliminate duplicates Z: 6 2.182 1.462 0.238 0.205 1.000 0.200 N 0.766 Z: 16 8.233 1.694 0.633 0.298 0.800 0.533 C 1.204 16 residues pruned to eliminate duplicates Z: 11 4.115 1.496 0.101 0.433 1.000 0.500 CA 0.846 11 residues pruned to eliminate duplicates Z: 7 4.261 1.521 0.322 0.450 0.833 0.667 CB 1.093 Z: 15 13.018 1.918 0.732 0.515 0.929 0.643 CB 1.112 15 residues pruned to eliminate duplicates Z: 18 14.229 1.874 0.811 0.612 0.824 0.706 CB 1.110 20 residues pruned to eliminate duplicates Z: 23 15.817 1.778 0.765 0.495 0.955 0.591 CB 1.132 29 residues pruned to eliminate duplicates Z: 21 12.182 1.723 0.632 0.484 0.900 0.700 CB 1.094 21 residues pruned to eliminate duplicates 8 1.718 1.358 0.020 0.293 0.857 0.571 CB 0.690 ? Z: 7 13.359 1.993 0.864 0.672 1.000 1.000 CB 1.252 8 residues pruned to eliminate duplicates Z: 12 10.252 1.759 0.665 0.585 0.818 0.727 CB 1.189 12 residues pruned to eliminate duplicates Z: 15 9.091 1.773 0.414 0.535 0.857 0.643 CB 1.093 15 residues pruned to eliminate duplicates Z: 13 11.219 1.723 0.905 0.545 0.833 0.583 CB 1.133 13 residues pruned to eliminate duplicates Z: 6 2.961 1.522 0.318 0.679 1.000 0.800 CB 0.560 5 residues pruned to eliminate duplicates Z: 6 3.840 1.492 0.567 0.448 1.000 1.000 CB 0.775 6 residues pruned to eliminate duplicates Z: 17 6.180 1.688 0.377 0.428 0.750 0.500 CB 0.955 17 residues pruned to eliminate duplicates Z: 12 8.222 1.728 0.329 0.428 0.909 0.636 CA 1.279 12 residues pruned to eliminate duplicates Z: 12 3.278 1.459 0.423 0.338 0.636 0.545 N 0.893 Z: 24 13.914 1.897 0.565 0.552 0.913 0.652 CB 1.018 25 residues pruned to eliminate duplicates Z: 7 4.692 1.693 1.124 0.360 0.667 0.500 CB 0.929 7 residues pruned to eliminate duplicates Z: 9 3.269 1.148 0.434 0.577 0.875 0.625 CB 0.745 Z: 20 15.162 1.918 0.984 0.510 0.842 0.789 CB 1.075 20 residues pruned to eliminate duplicates Z: 6 2.221 1.481 -0.296 0.390 1.000 0.800 N 1.071 Z: 11 4.648 1.632 0.483 0.302 0.800 0.500 CB 0.946 9 residues pruned to eliminate duplicates Z: 11 8.175 1.607 0.678 0.490 0.800 0.600 CB 1.211 11 residues pruned to eliminate duplicates Z: 12 9.487 1.697 0.941 0.352 0.909 0.636 CB 1.121 Z: 21 7.996 1.787 0.600 0.322 0.750 0.600 CB 1.014 21 residues pruned to eliminate duplicates Z: 10 5.697 1.636 0.736 0.333 0.889 0.556 CB 0.902 10 residues pruned to eliminate duplicates 6 1.686 1.178 0.371 0.448 0.800 0.600 CB 0.615 ? Z: 10 10.033 1.654 0.709 0.566 0.889 0.889 CB 1.248 10 residues pruned to eliminate duplicates Z: 10 14.353 1.744 0.831 0.709 1.000 0.778 CB 1.239 10 residues pruned to eliminate duplicates Z: 11 5.649 1.654 0.351 0.365 0.900 0.500 CB 1.027 11 residues pruned to eliminate duplicates Z: 6 6.868 1.702 0.294 0.878 1.000 1.000 CB 1.012 6 residues pruned to eliminate duplicates Z: 9 3.747 1.524 0.127 0.385 0.875 0.625 CB 0.996 9 residues pruned to eliminate duplicates Z: 8 6.190 1.660 0.844 0.453 0.857 0.714 CB 0.936 6 residues pruned to eliminate duplicates Z: 13 26.043 1.968 1.192 0.750 1.000 0.833 CB 1.394 13 residues pruned to eliminate duplicates Z: 6 2.799 1.531 0.140 0.470 0.600 0.600 O 1.233 Z: 7 4.417 1.604 0.370 0.497 0.833 0.667 CB 0.988 7 residues pruned to eliminate duplicates Z: 7 4.146 1.608 -0.060 0.760 1.000 0.833 CB 0.888 Z: 6 9.093 1.834 0.974 0.672 0.800 0.800 CB 1.197 6 residues pruned to eliminate duplicates Z: 15 12.380 1.695 0.712 0.582 0.929 0.786 CB 1.135 15 residues pruned to eliminate duplicates Z: 8 14.743 1.738 1.356 0.667 0.857 0.857 CB 1.360 8 residues pruned to eliminate duplicates Z: 9 4.300 1.855 -0.197 0.493 1.000 0.625 CB 1.027 10 residues pruned to eliminate duplicates Z: 16 13.420 1.803 1.047 0.474 0.867 0.533 CB 1.112 18 residues pruned to eliminate duplicates Z: 9 5.208 1.869 0.748 0.328 0.875 0.750 CB 0.778 9 residues pruned to eliminate duplicates Z: 12 4.908 1.757 0.295 0.337 0.727 0.364 CA 1.068 12 residues pruned to eliminate duplicates Z: 8 9.632 1.939 0.799 0.419 1.000 0.714 CB 1.135 8 residues pruned to eliminate duplicates Z: 12 7.847 1.723 0.292 0.471 0.818 0.636 CB 1.337 12 residues pruned to eliminate duplicates Z: 17 12.032 1.934 0.529 0.417 0.875 0.688 CB 1.267 18 residues pruned to eliminate duplicates Z: 11 2.581 1.352 0.087 0.401 0.700 0.200 N 0.880 Z: 11 9.686 1.830 0.711 0.437 0.900 0.700 CB 1.160 11 residues pruned to eliminate duplicates Z: 21 13.982 1.843 0.790 0.498 0.900 0.650 CB 1.055 21 residues pruned to eliminate duplicates Z: 6 3.644 1.399 0.362 0.479 0.800 0.400 CB 1.092 Z: 14 8.032 1.623 0.539 0.421 0.923 0.462 CB 1.049 14 residues pruned to eliminate duplicates Z: 6 9.496 1.781 0.888 0.803 0.800 0.800 CB 1.211 6 residues pruned to eliminate duplicates Z: 13 8.026 1.738 0.933 0.500 0.833 0.500 CB 0.827 13 residues pruned to eliminate duplicates Z: 24 13.205 1.814 0.616 0.390 0.783 0.435 CA 1.349 24 residues pruned to eliminate duplicates Z: 13 6.475 1.548 0.484 0.359 0.833 0.417 CB 1.137 13 residues pruned to eliminate duplicates Z: 6 7.908 1.506 0.784 0.844 1.000 1.000 CB 0.979 6 residues pruned to eliminate duplicates Z: 15 5.305 1.553 0.477 0.278 0.786 0.571 CB 1.011 8 residues pruned to eliminate duplicates Z: 27 8.277 1.742 0.688 0.314 0.692 0.423 CB 0.980 27 residues pruned to eliminate duplicates Z: 7 2.121 1.281 0.485 0.351 0.667 0.500 CB 0.803 Z: 13 13.722 1.952 0.760 0.468 0.833 0.583 CB 1.430 13 residues pruned to eliminate duplicates Z: 9 4.241 1.575 0.234 0.507 0.875 0.500 CA 0.875 9 residues pruned to eliminate duplicates Z: 14 5.372 1.512 0.585 0.486 0.692 0.615 CB 0.911 14 residues pruned to eliminate duplicates Z: 14 4.799 1.364 0.720 0.479 0.846 0.538 CB 0.685 14 residues pruned to eliminate duplicates Z: 6 3.092 1.243 0.801 0.313 1.000 0.400 CB 0.760 Z: 24 13.912 1.759 0.585 0.409 0.913 0.609 CA 1.253 24 residues pruned to eliminate duplicates Z: 6 7.236 1.923 1.025 0.578 0.800 0.800 CB 0.964 6 residues pruned to eliminate duplicates Z: 10 5.630 1.807 0.576 0.393 0.889 0.778 CB 0.830 10 residues pruned to eliminate duplicates Z: 21 13.382 1.846 0.825 0.521 0.950 0.700 CB 0.916 21 residues pruned to eliminate duplicates 10 1.971 1.433 0.721 0.186 0.556 0.111 C 0.698 ? Z: 34 12.546 1.774 0.536 0.441 0.879 0.485 CB 0.969 34 residues pruned to eliminate duplicates Z: 8 3.899 1.621 0.480 0.312 0.857 0.429 CA 0.883 8 residues pruned to eliminate duplicates Z: 8 5.136 1.718 0.636 0.470 1.000 0.571 CB 0.712 8 residues pruned to eliminate duplicates Z: 12 4.117 1.441 0.440 0.345 0.818 0.273 CA 0.865 18 residues pruned to eliminate duplicates Z: 17 5.738 1.542 0.349 0.336 0.750 0.438 CB 1.099 17 residues pruned to eliminate duplicates Z: 15 14.594 1.792 1.060 0.670 1.000 0.786 CB 0.903 14 residues pruned to eliminate duplicates Z: 26 9.497 1.777 0.445 0.367 0.800 0.640 CB 1.066 26 residues pruned to eliminate duplicates Z: 10 11.518 1.739 0.798 0.608 0.889 0.889 CB 1.247 10 residues pruned to eliminate duplicates Z: 6 5.502 1.335 0.674 0.854 1.000 0.600 O 0.813 6 residues pruned to eliminate duplicates Z: 13 7.697 1.620 0.694 0.429 0.833 0.500 CA 1.046 13 residues pruned to eliminate duplicates Z: 13 5.306 1.721 0.451 0.290 0.667 0.417 CB 1.164 13 residues pruned to eliminate duplicates Z: 15 6.715 1.427 0.389 0.337 0.929 0.714 CB 1.165 3 residues pruned to eliminate duplicates Z: 9 6.475 1.462 0.623 0.715 1.000 0.875 CB 0.795 9 residues pruned to eliminate duplicates Z: 14 12.654 1.845 0.846 0.511 0.923 0.538 CB 1.104 14 residues pruned to eliminate duplicates Z: 12 11.225 1.689 0.724 0.700 1.000 0.636 CB 0.969 12 residues pruned to eliminate duplicates Z: 6 4.974 1.361 0.649 0.671 1.000 0.600 CA 0.846 Z: 20 10.240 1.830 0.513 0.454 0.895 0.684 CB 0.994 20 residues pruned to eliminate duplicates 317 residues left after pruning, divided into chains as follows: A: 6 B: 52 C: 23 D: 23 E: 6 F: 48 G: 32 H: 28 I: 48 J: 31 K: 13 L: 7 CC for partial structure against native data = 37.34 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.283, Connect. = 0.648 for dens.mod. cycle 1 = 0.300, Contrast = 0.330, Connect. = 0.675 for dens.mod. cycle 2 = 0.300, Contrast = 0.402, Connect. = 0.717 for dens.mod. cycle 3 = 0.300, Contrast = 0.412, Connect. = 0.720 for dens.mod. cycle 4 = 0.300, Contrast = 0.422, Connect. = 0.723 for dens.mod. cycle 5 = 0.300, Contrast = 0.428, Connect. = 0.725 for dens.mod. cycle 6 = 0.300, Contrast = 0.434, Connect. = 0.726 for dens.mod. cycle 7 = 0.300, Contrast = 0.438, Connect. = 0.728 for dens.mod. cycle 8 = 0.300, Contrast = 0.442, Connect. = 0.729 for dens.mod. cycle 9 = 0.300, Contrast = 0.445, Connect. = 0.730 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2812 peaks > 0.5 sigma used to seed fragment search Space for about 373 unique residues taking solvent into account 490 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 18.730 1.998 0.695 0.496 0.900 0.650 CB 1.380 B: 13 15.765 1.992 0.554 0.625 0.917 0.667 CB 1.425 13 residues pruned to eliminate duplicates C: 9 9.476 1.961 1.052 0.264 0.750 0.500 CA 1.455 D: 19 21.673 2.050 0.917 0.583 0.889 0.722 CB 1.350 19 residues pruned to eliminate duplicates E: 15 9.260 1.929 0.508 0.401 0.857 0.714 CB 1.101 9 residues pruned to eliminate duplicates F: 14 11.856 1.909 0.195 0.560 0.846 0.615 CA 1.606 G: 19 12.935 2.019 0.409 0.510 0.889 0.667 CB 1.194 19 residues pruned to eliminate duplicates H: 17 14.399 2.005 0.720 0.431 0.875 0.562 CB 1.282 I: 9 9.029 2.135 0.695 0.404 0.750 0.500 CA 1.301 J: 21 14.000 1.951 0.609 0.459 0.900 0.650 CB 1.154 18 residues pruned to eliminate duplicates K: 15 9.366 1.748 0.724 0.342 0.857 0.500 CB 1.150 L: 10 17.828 2.005 0.905 0.748 0.889 0.889 CA 1.402 M: 17 13.258 1.853 0.735 0.493 0.875 0.688 CB 1.186 N: 22 20.493 2.012 0.827 0.503 0.905 0.667 CB 1.340 21 residues pruned to eliminate duplicates O: 10 4.735 1.900 0.521 0.298 0.667 0.333 CA 1.026 8 residues pruned to eliminate duplicates P: 7 9.377 1.884 0.452 0.692 0.833 0.500 CB 1.409 Q: 20 18.272 2.022 0.766 0.451 0.895 0.632 CB 1.380 20 residues pruned to eliminate duplicates R: 9 4.106 1.750 0.431 0.260 0.625 0.500 C 1.220 9 residues pruned to eliminate duplicates S: 27 22.371 1.884 0.852 0.438 1.000 0.615 CB 1.341 17 residues pruned to eliminate duplicates T: 19 16.090 2.070 0.756 0.552 0.944 0.778 CB 1.050 19 residues pruned to eliminate duplicates U: 13 18.646 1.908 1.176 0.586 1.000 0.667 CA 1.194 V: 21 13.494 1.869 0.800 0.543 0.950 0.750 CB 0.905 7 residues pruned to eliminate duplicates W: 7 11.236 1.862 0.407 0.704 1.000 0.667 CA 1.454 7 residues pruned to eliminate duplicates X: 11 8.596 2.033 0.664 0.411 0.700 0.600 CA 1.260 5 residues pruned to eliminate duplicates Y: 18 17.090 1.985 1.033 0.477 0.765 0.588 CA 1.375 29 residues pruned to eliminate duplicates Z: 11 16.828 1.964 0.894 0.694 0.900 0.900 CB 1.331 10 residues pruned to eliminate duplicates Z: 19 16.358 2.039 0.725 0.502 0.889 0.778 CB 1.231 19 residues pruned to eliminate duplicates Z: 8 8.506 1.811 0.634 0.661 0.714 0.714 CB 1.310 8 residues pruned to eliminate duplicates Z: 15 11.275 1.820 0.695 0.582 0.929 0.786 CB 0.972 Z: 19 20.390 1.989 0.831 0.571 0.944 0.722 CB 1.305 22 residues pruned to eliminate duplicates Z: 13 16.384 1.881 0.752 0.592 1.000 0.833 CA 1.315 Z: 10 18.860 2.054 0.913 0.722 1.000 0.889 CB 1.309 10 residues pruned to eliminate duplicates Z: 19 13.027 1.984 0.586 0.392 0.944 0.611 CB 1.159 19 residues pruned to eliminate duplicates Z: 17 14.719 2.072 0.991 0.425 1.000 0.625 CB 0.964 18 residues pruned to eliminate duplicates Z: 12 10.063 1.829 0.147 0.532 0.909 0.636 CB 1.541 12 residues pruned to eliminate duplicates Z: 21 16.015 1.993 0.671 0.449 0.850 0.400 CB 1.333 21 residues pruned to eliminate duplicates Z: 18 14.246 2.033 0.668 0.356 0.882 0.647 CA 1.350 17 residues pruned to eliminate duplicates Z: 10 5.782 1.690 0.694 0.600 0.778 0.556 CB 0.787 10 residues pruned to eliminate duplicates Z: 6 8.133 1.919 1.370 0.504 0.600 0.600 CA 1.327 6 residues pruned to eliminate duplicates Z: 20 21.699 2.056 0.874 0.529 0.895 0.632 CB 1.404 18 residues pruned to eliminate duplicates Z: 11 11.610 1.762 0.678 0.627 0.800 0.700 N 1.378 11 residues pruned to eliminate duplicates Z: 8 4.719 1.725 0.280 0.548 0.857 0.714 CB 0.900 8 residues pruned to eliminate duplicates Z: 15 13.411 1.790 0.777 0.545 0.857 0.429 CB 1.258 14 residues pruned to eliminate duplicates Z: 11 10.493 1.809 0.592 0.541 0.900 0.700 CA 1.229 10 residues pruned to eliminate duplicates Z: 7 10.042 1.907 1.204 0.599 0.833 0.500 CB 1.064 7 residues pruned to eliminate duplicates Z: 7 6.395 1.881 0.767 0.712 1.000 1.000 CB 0.648 Z: 8 6.629 1.962 0.498 0.440 0.857 0.571 CB 1.058 Z: 32 17.096 1.852 0.651 0.493 0.839 0.484 CB 1.207 32 residues pruned to eliminate duplicates Z: 13 11.310 1.762 0.765 0.353 1.000 0.750 CB 1.231 Z: 29 14.259 1.884 0.739 0.387 0.821 0.536 CB 1.129 29 residues pruned to eliminate duplicates Z: 7 8.492 1.898 0.401 0.785 1.000 1.000 CB 1.015 7 residues pruned to eliminate duplicates Z: 6 13.086 1.978 1.015 0.620 1.000 0.800 CA 1.311 6 residues pruned to eliminate duplicates Z: 15 12.114 1.763 0.847 0.343 0.857 0.500 CB 1.376 15 residues pruned to eliminate duplicates Z: 11 7.274 1.642 0.342 0.533 0.900 0.600 CA 1.123 10 residues pruned to eliminate duplicates Z: 13 13.043 1.956 1.142 0.706 0.833 0.750 CB 0.894 13 residues pruned to eliminate duplicates Z: 21 17.267 1.870 0.688 0.499 0.900 0.500 CB 1.360 21 residues pruned to eliminate duplicates Z: 12 11.757 1.890 0.763 0.603 0.909 0.727 CB 1.061 12 residues pruned to eliminate duplicates Z: 13 12.451 1.934 0.414 0.469 0.833 0.750 CA 1.628 15 residues pruned to eliminate duplicates Z: 8 3.000 1.705 0.343 0.213 0.571 0.429 CB 1.215 8 residues pruned to eliminate duplicates Z: 13 11.080 1.764 0.267 0.615 0.833 0.583 CB 1.540 12 residues pruned to eliminate duplicates Z: 20 20.914 2.090 0.840 0.460 0.947 0.632 CB 1.371 20 residues pruned to eliminate duplicates Z: 13 8.118 1.894 0.355 0.386 0.917 0.500 CB 1.125 Z: 19 22.756 2.095 0.893 0.522 0.944 0.833 CB 1.401 19 residues pruned to eliminate duplicates Z: 9 9.178 1.818 0.707 0.704 0.875 0.750 CB 0.993 Z: 14 13.091 1.993 0.616 0.508 0.769 0.462 CA 1.454 14 residues pruned to eliminate duplicates Z: 17 7.213 1.642 0.434 0.378 0.875 0.438 CB 0.997 17 residues pruned to eliminate duplicates Z: 16 5.547 1.512 0.364 0.454 0.933 0.800 CB 0.780 Z: 14 5.950 1.757 0.249 0.455 0.769 0.615 CB 1.024 8 residues pruned to eliminate duplicates Z: 13 20.083 2.044 0.963 0.767 1.000 0.917 CB 1.141 13 residues pruned to eliminate duplicates Z: 19 17.826 2.007 0.663 0.454 0.944 0.556 CB 1.397 19 residues pruned to eliminate duplicates Z: 14 7.855 1.884 0.349 0.519 0.846 0.615 CB 0.994 14 residues pruned to eliminate duplicates Z: 9 12.353 1.958 0.862 0.467 0.875 0.750 CB 1.416 14 residues pruned to eliminate duplicates Z: 21 18.511 1.928 0.748 0.474 0.900 0.600 CB 1.401 21 residues pruned to eliminate duplicates Z: 17 7.903 1.916 0.232 0.507 0.750 0.625 CB 1.108 20 residues pruned to eliminate duplicates Z: 14 19.430 2.100 0.788 0.626 1.000 0.615 CB 1.274 14 residues pruned to eliminate duplicates Z: 18 18.863 2.124 0.786 0.503 1.000 0.647 CB 1.202 18 residues pruned to eliminate duplicates Z: 9 9.607 2.024 0.982 0.479 0.875 0.750 CB 0.989 7 residues pruned to eliminate duplicates Z: 10 7.295 1.717 0.492 0.546 0.889 0.556 CB 1.022 10 residues pruned to eliminate duplicates Z: 16 8.407 1.720 0.599 0.601 1.000 0.600 CB 0.717 16 residues pruned to eliminate duplicates Z: 10 15.075 1.915 1.006 0.781 0.889 0.889 CB 1.149 10 residues pruned to eliminate duplicates Z: 13 14.813 1.849 0.755 0.609 1.000 0.583 CA 1.189 13 residues pruned to eliminate duplicates Z: 18 9.531 1.880 0.419 0.464 0.765 0.588 CB 1.175 18 residues pruned to eliminate duplicates Z: 19 17.148 2.023 0.523 0.653 1.000 0.722 CB 1.138 20 residues pruned to eliminate duplicates Z: 13 11.117 1.858 0.435 0.526 0.917 0.583 CB 1.280 13 residues pruned to eliminate duplicates Z: 13 8.227 1.637 0.345 0.571 1.000 0.750 CB 1.007 13 residues pruned to eliminate duplicates Z: 16 15.006 1.882 0.476 0.511 1.000 0.533 CB 1.379 16 residues pruned to eliminate duplicates Z: 20 14.302 1.950 0.906 0.525 0.895 0.684 CB 0.963 19 residues pruned to eliminate duplicates Z: 29 20.762 1.834 0.696 0.495 0.929 0.536 CB 1.365 30 residues pruned to eliminate duplicates Z: 12 10.187 1.889 0.546 0.301 0.909 0.455 CB 1.445 12 residues pruned to eliminate duplicates Z: 12 9.431 1.833 0.355 0.543 0.909 0.727 CB 1.207 12 residues pruned to eliminate duplicates Z: 18 15.539 2.016 0.873 0.521 1.000 0.765 CB 0.978 18 residues pruned to eliminate duplicates Z: 14 13.159 1.874 0.806 0.574 0.846 0.846 CB 1.186 Z: 12 8.613 1.788 0.613 0.404 0.818 0.545 CA 1.217 5 residues pruned to eliminate duplicates Z: 14 5.324 1.674 0.348 0.292 0.769 0.462 CB 1.074 14 residues pruned to eliminate duplicates Z: 12 17.155 1.946 0.682 0.703 1.000 0.636 CA 1.314 12 residues pruned to eliminate duplicates Z: 21 17.653 2.004 0.914 0.500 0.900 0.750 CB 1.144 21 residues pruned to eliminate duplicates Z: 14 6.015 1.849 0.193 0.367 0.769 0.692 CB 1.133 14 residues pruned to eliminate duplicates Z: 20 8.515 1.660 0.445 0.381 0.895 0.526 CB 1.033 9 residues pruned to eliminate duplicates Z: 12 7.596 1.782 0.569 0.477 0.818 0.636 CB 1.025 12 residues pruned to eliminate duplicates Z: 13 10.204 1.763 0.806 0.524 0.917 0.500 CB 0.986 12 residues pruned to eliminate duplicates Z: 21 18.097 2.016 0.688 0.530 0.900 0.800 CB 1.283 21 residues pruned to eliminate duplicates Z: 19 10.326 1.763 0.663 0.377 0.889 0.556 CB 1.065 20 residues pruned to eliminate duplicates Z: 11 18.037 2.039 0.911 0.674 0.900 0.800 CA 1.385 11 residues pruned to eliminate duplicates Z: 14 5.666 1.764 0.363 0.266 0.692 0.462 CB 1.233 14 residues pruned to eliminate duplicates Z: 8 6.191 1.687 0.536 0.679 1.000 0.714 CB 0.766 8 residues pruned to eliminate duplicates Z: 19 8.635 1.757 0.559 0.417 0.778 0.444 CB 1.042 21 residues pruned to eliminate duplicates Z: 16 10.828 1.761 0.675 0.407 0.800 0.600 CA 1.307 13 residues pruned to eliminate duplicates Z: 23 11.137 1.799 0.343 0.469 0.955 0.500 CB 1.062 17 residues pruned to eliminate duplicates Z: 6 4.425 1.457 0.202 0.778 0.800 0.400 CA 1.106 6 residues pruned to eliminate duplicates Z: 21 9.197 1.878 0.410 0.340 0.850 0.550 CB 1.088 21 residues pruned to eliminate duplicates Z: 9 9.045 1.897 0.560 0.513 0.875 0.750 CA 1.219 9 residues pruned to eliminate duplicates Z: 14 13.064 1.827 0.895 0.537 0.846 0.615 CB 1.193 5 residues pruned to eliminate duplicates Z: 7 10.715 1.888 0.805 0.663 0.833 0.500 CB 1.325 7 residues pruned to eliminate duplicates Z: 22 15.135 1.862 0.730 0.383 0.905 0.619 CB 1.283 22 residues pruned to eliminate duplicates Z: 10 7.973 1.859 0.442 0.402 0.889 0.556 CB 1.236 11 residues pruned to eliminate duplicates Z: 15 7.322 1.729 0.247 0.410 0.857 0.643 CB 1.163 Z: 14 11.830 1.885 0.753 0.580 0.846 0.692 CB 1.087 15 residues pruned to eliminate duplicates Z: 13 9.887 1.793 0.687 0.413 0.917 0.667 CB 1.127 13 residues pruned to eliminate duplicates Z: 6 4.506 1.474 0.174 0.777 1.000 0.800 CA 0.912 6 residues pruned to eliminate duplicates Z: 27 17.771 1.927 0.701 0.438 0.923 0.654 CB 1.228 29 residues pruned to eliminate duplicates Z: 14 5.783 1.857 0.514 0.241 0.538 0.385 CA 1.430 14 residues pruned to eliminate duplicates Z: 16 10.587 1.997 0.472 0.318 0.867 0.467 CA 1.312 16 residues pruned to eliminate duplicates Z: 10 8.820 1.851 0.491 0.629 0.778 0.556 CB 1.212 10 residues pruned to eliminate duplicates Z: 12 6.766 1.725 0.400 0.474 0.818 0.545 CA 1.060 12 residues pruned to eliminate duplicates Z: 13 9.199 1.773 0.605 0.467 0.917 0.667 CB 1.053 13 residues pruned to eliminate duplicates Z: 21 10.589 1.840 0.561 0.456 0.850 0.600 CB 1.015 21 residues pruned to eliminate duplicates Z: 8 7.482 1.868 0.642 0.460 0.857 0.571 CA 1.120 8 residues pruned to eliminate duplicates Z: 13 12.192 1.849 0.508 0.615 0.917 0.667 CA 1.234 13 residues pruned to eliminate duplicates Z: 15 8.496 1.711 0.657 0.421 0.857 0.643 CB 1.014 9 residues pruned to eliminate duplicates Z: 19 12.525 1.799 0.600 0.437 0.833 0.556 CB 1.314 19 residues pruned to eliminate duplicates Z: 11 11.662 1.945 0.371 0.521 0.900 0.700 CA 1.505 13 residues pruned to eliminate duplicates Z: 8 5.960 1.856 0.695 0.605 0.571 0.571 CA 1.134 8 residues pruned to eliminate duplicates Z: 26 14.377 1.894 0.522 0.538 0.920 0.480 CB 1.045 26 residues pruned to eliminate duplicates Z: 8 6.002 1.650 0.400 0.424 0.857 0.714 CB 1.239 8 residues pruned to eliminate duplicates Z: 18 4.484 1.472 0.172 0.307 0.882 0.588 CB 0.885 13 residues pruned to eliminate duplicates Z: 15 12.228 1.858 0.609 0.607 0.786 0.714 CB 1.257 21 residues pruned to eliminate duplicates Z: 32 12.279 1.681 0.518 0.394 0.839 0.452 CB 1.152 29 residues pruned to eliminate duplicates Z: 6 4.717 1.976 0.275 0.425 0.800 0.600 CB 1.132 6 residues pruned to eliminate duplicates Z: 18 5.986 1.739 0.362 0.289 1.000 0.588 CB 0.777 18 residues pruned to eliminate duplicates Z: 22 16.138 1.897 0.748 0.539 0.810 0.571 CB 1.263 22 residues pruned to eliminate duplicates Z: 22 11.659 1.930 0.431 0.363 0.857 0.619 CB 1.245 22 residues pruned to eliminate duplicates Z: 6 3.080 1.612 0.270 0.285 0.800 0.400 C 1.072 Z: 7 4.895 1.442 0.540 0.626 0.833 0.333 CB 0.959 Z: 7 3.485 1.840 0.012 0.220 0.833 0.500 CB 1.273 Z: 8 5.536 1.608 0.265 0.503 1.000 0.714 CB 1.025 8 residues pruned to eliminate duplicates 6 1.522 1.488 -0.138 0.195 0.800 0.400 CA 0.955 ? Z: 6 4.699 1.416 0.612 0.583 0.800 0.600 CB 1.062 Z: 8 8.177 1.865 0.791 0.416 0.857 0.571 CA 1.178 8 residues pruned to eliminate duplicates Z: 13 7.714 1.840 0.213 0.369 0.833 0.583 CB 1.378 13 residues pruned to eliminate duplicates Z: 9 8.695 1.647 0.417 0.489 1.000 0.750 CB 1.331 9 residues pruned to eliminate duplicates Z: 21 12.618 1.746 0.577 0.472 0.900 0.700 CB 1.172 21 residues pruned to eliminate duplicates Z: 7 6.418 1.678 0.451 0.508 1.000 0.667 CB 1.068 7 residues pruned to eliminate duplicates Z: 9 6.815 1.869 0.476 0.534 0.750 0.625 CA 1.127 9 residues pruned to eliminate duplicates Z: 25 15.900 1.821 0.710 0.497 0.958 0.583 CB 1.091 25 residues pruned to eliminate duplicates Z: 12 17.586 1.980 0.566 0.620 1.000 0.636 CB 1.527 12 residues pruned to eliminate duplicates Z: 7 7.662 1.668 0.608 0.661 1.000 0.833 CB 1.004 Z: 6 3.953 1.644 0.329 0.559 1.000 1.000 CB 0.764 Z: 22 11.892 1.928 0.430 0.347 0.857 0.714 CB 1.297 22 residues pruned to eliminate duplicates Z: 31 19.960 1.798 0.649 0.508 0.900 0.700 CB 1.354 36 residues pruned to eliminate duplicates Z: 15 7.712 1.829 0.439 0.435 1.000 0.571 CB 0.838 15 residues pruned to eliminate duplicates Z: 6 11.613 1.919 0.782 0.645 1.000 1.000 CB 1.326 6 residues pruned to eliminate duplicates Z: 9 4.738 1.332 0.609 0.364 0.875 0.625 O 1.033 9 residues pruned to eliminate duplicates Z: 13 5.372 1.581 0.217 0.383 0.833 0.500 CB 1.095 13 residues pruned to eliminate duplicates Z: 33 19.685 1.887 0.663 0.467 0.938 0.531 CB 1.223 32 residues pruned to eliminate duplicates 6 1.940 1.737 0.430 0.346 0.600 0.600 CB 0.688 ? Z: 12 5.381 1.840 0.136 0.358 1.000 0.545 CB 0.905 12 residues pruned to eliminate duplicates Z: 14 8.493 1.831 0.304 0.449 1.000 0.538 CB 1.039 14 residues pruned to eliminate duplicates Z: 27 13.277 1.706 0.554 0.467 0.885 0.538 CB 1.148 23 residues pruned to eliminate duplicates Z: 8 5.146 1.521 0.365 0.541 0.857 0.714 CA 1.050 8 residues pruned to eliminate duplicates Z: 16 7.699 1.960 0.189 0.441 0.867 0.533 CB 1.046 16 residues pruned to eliminate duplicates Z: 16 12.886 1.952 0.698 0.377 0.867 0.600 CA 1.320 16 residues pruned to eliminate duplicates Z: 48 25.991 1.900 0.785 0.476 0.851 0.681 CB 1.345 48 residues pruned to eliminate duplicates Z: 19 12.967 2.005 0.477 0.473 0.944 0.778 CB 1.123 19 residues pruned to eliminate duplicates Z: 6 2.793 1.536 0.521 0.489 0.800 0.600 N 0.675 Z: 6 2.601 1.371 0.503 0.329 0.600 0.400 CB 1.135 6 residues pruned to eliminate duplicates Z: 18 18.886 2.103 0.811 0.481 0.941 0.706 CB 1.303 18 residues pruned to eliminate duplicates Z: 6 3.658 1.450 0.583 0.466 0.600 0.600 N 1.230 5 residues pruned to eliminate duplicates Z: 27 16.685 1.888 0.648 0.623 0.923 0.692 CB 1.015 27 residues pruned to eliminate duplicates Z: 9 7.927 1.698 0.764 0.484 0.750 0.625 CB 1.267 9 residues pruned to eliminate duplicates Z: 11 12.196 1.891 0.405 0.688 0.900 0.800 CB 1.358 11 residues pruned to eliminate duplicates Z: 20 13.744 1.926 0.510 0.437 0.789 0.632 CB 1.465 19 residues pruned to eliminate duplicates Z: 7 5.160 1.439 0.146 0.801 1.000 0.833 CB 0.982 Z: 7 5.085 1.878 0.290 0.662 0.833 0.667 CB 0.886 7 residues pruned to eliminate duplicates Z: 14 12.494 1.766 0.811 0.586 0.923 0.692 CB 1.081 14 residues pruned to eliminate duplicates Z: 8 5.597 1.800 0.478 0.393 0.714 0.714 CB 1.247 8 residues pruned to eliminate duplicates Z: 20 10.870 1.921 0.370 0.442 0.895 0.632 CB 1.124 20 residues pruned to eliminate duplicates Z: 6 9.171 1.734 0.524 0.801 1.000 1.000 CB 1.193 7 residues pruned to eliminate duplicates Z: 11 7.058 1.783 0.620 0.503 0.800 0.500 CB 0.962 Z: 14 5.788 1.702 0.210 0.312 0.923 0.385 CB 1.040 14 residues pruned to eliminate duplicates Z: 11 12.673 1.912 0.533 0.663 1.000 0.900 CB 1.175 11 residues pruned to eliminate duplicates Z: 13 7.458 1.889 0.657 0.412 0.917 0.500 CB 0.823 13 residues pruned to eliminate duplicates Z: 18 10.625 1.767 0.409 0.515 0.882 0.765 CB 1.156 15 residues pruned to eliminate duplicates Z: 27 11.057 1.789 0.430 0.352 0.923 0.538 CB 1.077 27 residues pruned to eliminate duplicates Z: 9 11.976 1.741 0.816 0.682 1.000 0.750 CB 1.133 9 residues pruned to eliminate duplicates Z: 7 3.301 1.527 0.457 0.252 0.833 0.500 CA 0.967 7 residues pruned to eliminate duplicates Z: 37 12.886 1.806 0.529 0.467 0.889 0.556 CB 0.905 48 residues pruned to eliminate duplicates Z: 16 11.745 1.862 0.530 0.498 0.933 0.667 CB 1.142 16 residues pruned to eliminate duplicates Z: 21 17.796 1.942 0.872 0.640 0.850 0.650 CB 1.130 21 residues pruned to eliminate duplicates Z: 9 7.703 1.834 0.648 0.320 0.875 0.875 CB 1.256 9 residues pruned to eliminate duplicates Z: 14 9.543 1.889 0.479 0.527 0.846 0.769 CB 1.090 14 residues pruned to eliminate duplicates Z: 7 11.365 1.878 0.577 0.749 1.000 1.000 CB 1.254 7 residues pruned to eliminate duplicates Z: 15 21.444 1.946 1.237 0.594 0.857 0.857 CB 1.404 35 residues pruned to eliminate duplicates Z: 9 2.070 1.514 0.440 0.401 0.625 0.625 CB 0.596 9 residues pruned to eliminate duplicates Z: 14 11.413 1.739 0.598 0.476 1.000 0.615 CB 1.168 14 residues pruned to eliminate duplicates Z: 11 9.603 1.711 0.727 0.369 0.900 0.600 CB 1.315 Z: 7 2.817 1.270 0.523 0.544 1.000 0.833 CA 0.570 7 residues pruned to eliminate duplicates 7 1.576 1.310 -0.137 0.242 0.833 0.500 CB 0.920 ? Z: 12 10.570 1.876 0.312 0.499 1.000 0.636 CB 1.295 12 residues pruned to eliminate duplicates Z: 22 18.201 1.972 0.658 0.497 0.857 0.619 CB 1.422 22 residues pruned to eliminate duplicates Z: 12 5.810 1.639 0.280 0.454 0.909 0.636 CB 0.963 12 residues pruned to eliminate duplicates Z: 9 6.608 1.725 0.443 0.521 0.875 0.625 CB 1.050 9 residues pruned to eliminate duplicates Z: 15 11.796 1.756 0.559 0.565 0.929 0.571 CB 1.164 15 residues pruned to eliminate duplicates Z: 9 4.577 1.780 -0.029 0.355 0.875 0.625 CA 1.253 9 residues pruned to eliminate duplicates Z: 6 4.882 1.588 0.668 0.450 0.800 0.400 CA 1.085 Z: 13 7.841 1.864 0.443 0.392 0.833 0.583 CB 1.132 13 residues pruned to eliminate duplicates Z: 25 11.440 1.840 0.702 0.353 0.833 0.500 CB 1.050 24 residues pruned to eliminate duplicates Z: 11 18.515 1.952 0.810 0.805 1.000 0.800 CB 1.269 11 residues pruned to eliminate duplicates Z: 13 5.964 1.792 0.243 0.406 0.750 0.583 CB 1.137 13 residues pruned to eliminate duplicates Z: 9 6.497 1.627 0.328 0.630 1.000 0.625 CB 0.940 9 residues pruned to eliminate duplicates Z: 11 8.497 2.059 0.230 0.404 0.900 0.400 CA 1.304 11 residues pruned to eliminate duplicates Z: 8 5.506 1.588 0.090 0.635 0.857 0.571 CA 1.235 8 residues pruned to eliminate duplicates Z: 6 2.816 1.598 0.749 0.281 0.600 0.400 CB 0.961 Z: 11 18.100 1.883 1.026 0.687 1.000 0.800 CB 1.264 12 residues pruned to eliminate duplicates Z: 6 2.253 1.540 0.463 0.643 0.800 0.800 CB 0.489 Z: 12 17.057 1.947 0.678 0.674 1.000 0.727 CA 1.341 12 residues pruned to eliminate duplicates Z: 9 2.766 1.767 0.164 0.339 0.625 0.500 CB 0.907 9 residues pruned to eliminate duplicates Z: 6 3.679 1.360 0.468 0.461 1.000 0.400 CA 0.857 Z: 13 9.073 1.820 0.390 0.339 0.917 0.583 CB 1.346 10 residues pruned to eliminate duplicates Z: 9 11.373 1.929 0.492 0.518 1.000 0.875 CA 1.373 9 residues pruned to eliminate duplicates Z: 9 6.350 1.569 0.462 0.590 0.875 0.625 CB 1.026 6 residues pruned to eliminate duplicates 8 1.274 1.290 -0.159 0.128 0.857 0.286 N 0.825 ? Z: 14 6.230 1.704 0.311 0.295 0.846 0.385 CB 1.149 14 residues pruned to eliminate duplicates Z: 6 3.178 1.325 0.325 0.460 0.800 0.600 CA 1.055 Z: 16 11.630 1.893 0.548 0.440 0.867 0.600 CA 1.257 15 residues pruned to eliminate duplicates Z: 23 13.542 1.986 0.777 0.437 0.727 0.727 CB 1.200 19 residues pruned to eliminate duplicates Z: 9 3.542 1.549 0.289 0.229 0.750 0.625 CB 1.146 9 residues pruned to eliminate duplicates Z: 20 12.600 1.874 0.535 0.520 1.000 0.684 CB 0.985 20 residues pruned to eliminate duplicates Z: 18 15.281 1.901 0.605 0.624 0.941 0.706 CB 1.148 18 residues pruned to eliminate duplicates Z: 15 7.636 1.784 0.290 0.377 0.857 0.500 CB 1.179 15 residues pruned to eliminate duplicates Z: 14 7.721 1.629 0.372 0.490 0.846 0.692 CB 1.144 14 residues pruned to eliminate duplicates Z: 7 6.719 1.473 0.748 0.631 1.000 0.500 CB 0.942 Z: 10 11.317 1.789 0.679 0.654 0.889 0.889 CB 1.225 10 residues pruned to eliminate duplicates Z: 27 22.709 1.907 0.884 0.493 0.962 0.577 CB 1.299 27 residues pruned to eliminate duplicates Z: 6 4.743 1.557 0.515 0.478 1.000 0.600 CB 0.920 Z: 12 9.308 1.829 0.386 0.475 0.909 0.636 CB 1.249 12 residues pruned to eliminate duplicates Z: 8 2.273 1.569 0.223 0.319 0.714 0.429 CB 0.766 Z: 8 8.272 1.743 0.316 0.585 1.000 0.714 CB 1.257 8 residues pruned to eliminate duplicates Z: 6 2.370 1.575 -0.178 0.529 1.000 0.800 CB 0.795 Z: 18 7.941 1.705 0.244 0.508 0.824 0.706 CB 1.094 18 residues pruned to eliminate duplicates Z: 13 10.093 1.643 0.750 0.491 0.917 0.750 CA 1.115 13 residues pruned to eliminate duplicates Z: 18 8.161 1.657 0.586 0.357 0.765 0.588 CB 1.149 14 residues pruned to eliminate duplicates Z: 10 3.340 1.699 0.153 0.382 0.889 0.444 CB 0.725 3 residues pruned to eliminate duplicates Z: 15 10.563 2.082 0.368 0.456 0.929 0.786 CB 1.116 17 residues pruned to eliminate duplicates Z: 8 3.093 1.307 0.400 0.449 0.714 0.571 CB 0.942 Z: 7 4.749 1.762 0.071 0.627 0.833 0.667 CA 1.094 7 residues pruned to eliminate duplicates Z: 9 5.968 1.718 0.662 0.234 0.750 0.375 CB 1.342 9 residues pruned to eliminate duplicates Z: 9 10.082 1.905 0.374 0.387 1.000 0.625 CA 1.534 9 residues pruned to eliminate duplicates Z: 20 18.111 1.997 0.604 0.529 0.895 0.684 CB 1.410 21 residues pruned to eliminate duplicates Z: 16 8.801 1.736 0.450 0.527 0.867 0.800 CB 1.014 16 residues pruned to eliminate duplicates Z: 28 17.255 1.785 0.669 0.546 0.852 0.704 CA 1.251 28 residues pruned to eliminate duplicates Z: 19 7.075 1.631 0.237 0.495 0.889 0.611 CB 0.934 19 residues pruned to eliminate duplicates Z: 14 6.843 1.667 0.424 0.489 0.846 0.538 CB 0.955 14 residues pruned to eliminate duplicates Z: 20 14.587 1.838 0.555 0.548 0.895 0.684 CB 1.249 20 residues pruned to eliminate duplicates Z: 10 2.537 1.251 0.329 0.261 0.778 0.333 C 0.860 5 residues pruned to eliminate duplicates Z: 27 15.782 1.885 0.581 0.430 0.846 0.538 CB 1.320 32 residues pruned to eliminate duplicates Z: 19 17.569 2.009 0.681 0.520 0.944 0.833 CB 1.273 19 residues pruned to eliminate duplicates Z: 9 9.181 1.996 0.173 0.712 1.000 0.875 CB 1.144 9 residues pruned to eliminate duplicates Z: 7 7.135 1.630 0.807 0.659 1.000 0.833 CA 0.853 Z: 7 2.483 1.203 0.168 0.567 0.833 0.500 N 0.811 Z: 10 6.634 1.686 0.559 0.533 0.889 0.778 CA 0.917 10 residues pruned to eliminate duplicates Z: 7 7.679 1.925 1.017 0.358 1.000 0.833 CB 0.941 7 residues pruned to eliminate duplicates Z: 13 7.389 1.687 0.140 0.502 0.917 0.583 CB 1.208 13 residues pruned to eliminate duplicates Z: 8 2.398 1.345 0.248 0.271 0.714 0.571 CA 0.981 8 residues pruned to eliminate duplicates Z: 20 17.314 1.882 0.711 0.633 0.947 0.632 CB 1.149 20 residues pruned to eliminate duplicates Z: 12 3.942 1.412 -0.049 0.592 0.909 0.727 CB 0.892 Z: 9 5.920 2.013 0.322 0.288 0.750 0.500 CB 1.331 9 residues pruned to eliminate duplicates 6 1.393 1.361 -0.017 0.410 0.600 0.200 CB 0.853 ? Z: 14 5.167 1.607 0.700 0.157 0.769 0.462 CB 1.037 14 residues pruned to eliminate duplicates Z: 18 5.734 1.681 0.385 0.244 0.765 0.412 CB 1.050 6 residues pruned to eliminate duplicates Z: 19 12.278 1.976 0.561 0.471 0.889 0.556 CB 1.087 19 residues pruned to eliminate duplicates Z: 11 4.518 1.694 0.346 0.318 0.600 0.400 CA 1.278 Z: 13 7.101 1.611 0.419 0.461 0.750 0.667 CA 1.243 43 residues pruned to eliminate duplicates Z: 16 10.665 1.906 0.487 0.437 0.933 0.600 CB 1.111 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 6.025 1.813 0.556 0.470 0.714 0.571 CB 1.165 8 residues pruned to eliminate duplicates Z: 7 10.854 1.846 0.925 0.589 0.833 0.667 CA 1.375 7 residues pruned to eliminate duplicates Z: 7 3.077 1.397 0.628 0.377 0.833 0.167 CA 0.756 7 residues pruned to eliminate duplicates Z: 18 12.296 1.981 0.371 0.429 0.941 0.647 CA 1.255 18 residues pruned to eliminate duplicates Z: 15 8.808 2.025 0.410 0.204 0.857 0.571 CA 1.366 15 residues pruned to eliminate duplicates Z: 20 13.168 1.958 0.680 0.325 0.842 0.526 CA 1.321 22 residues pruned to eliminate duplicates Z: 7 3.017 1.709 0.688 0.303 0.833 0.333 CA 0.639 7 residues pruned to eliminate duplicates Z: 24 13.670 1.862 0.605 0.340 0.870 0.609 CB 1.306 24 residues pruned to eliminate duplicates Z: 9 3.890 1.758 0.415 0.200 0.750 0.250 CB 1.052 9 residues pruned to eliminate duplicates Z: 19 12.500 2.044 0.630 0.339 0.778 0.556 CA 1.354 20 residues pruned to eliminate duplicates Z: 7 3.112 1.799 0.734 0.396 0.667 0.500 CA 0.682 Z: 6 2.740 1.499 0.173 0.478 0.800 0.600 CA 0.891 6 residues pruned to eliminate duplicates Z: 19 16.657 2.024 0.770 0.370 0.944 0.667 CA 1.334 27 residues pruned to eliminate duplicates Z: 7 5.530 1.505 0.573 0.461 1.000 0.667 CA 0.993 7 residues pruned to eliminate duplicates Z: 11 6.587 1.590 0.524 0.458 1.000 0.700 CA 0.897 11 residues pruned to eliminate duplicates Z: 29 9.802 1.690 0.406 0.397 0.821 0.643 CB 1.058 26 residues pruned to eliminate duplicates Z: 6 6.140 1.626 1.053 0.270 1.000 0.600 CA 1.069 Z: 6 9.279 1.738 1.022 0.425 1.000 0.600 CA 1.276 6 residues pruned to eliminate duplicates Z: 10 14.723 2.047 1.017 0.718 0.889 0.889 CB 1.098 17 residues pruned to eliminate duplicates Z: 6 3.823 1.311 1.061 0.437 1.000 0.800 CA 0.675 6 residues pruned to eliminate duplicates Z: 13 14.067 1.804 0.798 0.716 0.917 0.750 CB 1.123 13 residues pruned to eliminate duplicates Z: 10 13.084 2.011 0.920 0.678 0.889 0.778 CB 1.079 10 residues pruned to eliminate duplicates Z: 10 4.723 1.772 0.182 0.353 0.667 0.444 N 1.321 11 residues pruned to eliminate duplicates Z: 6 2.125 1.396 0.418 0.215 0.800 0.200 CA 0.839 6 residues pruned to eliminate duplicates Z: 23 11.297 1.770 0.630 0.417 0.818 0.636 CA 1.112 21 residues pruned to eliminate duplicates Z: 6 2.727 1.414 0.648 0.266 0.800 0.600 CA 0.854 6 residues pruned to eliminate duplicates Z: 11 9.393 1.873 0.317 0.572 0.800 0.600 CA 1.404 11 residues pruned to eliminate duplicates Z: 12 12.119 1.920 0.597 0.576 0.909 0.909 CA 1.218 12 residues pruned to eliminate duplicates Z: 12 13.998 1.937 0.445 0.604 1.000 0.636 CA 1.367 12 residues pruned to eliminate duplicates Z: 14 12.880 1.932 0.672 0.499 0.846 0.462 CB 1.308 14 residues pruned to eliminate duplicates Z: 12 17.138 2.009 0.649 0.601 1.000 0.636 CB 1.416 17 residues pruned to eliminate duplicates Z: 7 5.337 1.311 1.222 0.442 0.833 0.500 CB 0.953 6 residues pruned to eliminate duplicates Z: 6 3.161 1.347 0.397 0.514 0.800 0.400 CB 0.926 6 residues pruned to eliminate duplicates Z: 15 10.867 1.816 0.560 0.449 0.857 0.643 CB 1.260 16 residues pruned to eliminate duplicates Z: 6 4.949 1.399 1.115 0.478 0.800 0.400 C 0.956 6 residues pruned to eliminate duplicates Z: 24 21.742 1.855 0.902 0.623 0.913 0.522 CA 1.254 22 residues pruned to eliminate duplicates Z: 6 6.480 1.908 0.460 0.494 1.000 0.400 CB 1.047 6 residues pruned to eliminate duplicates Z: 14 15.539 1.855 1.003 0.530 0.923 0.538 CA 1.220 14 residues pruned to eliminate duplicates Z: 14 10.562 1.855 0.691 0.543 0.846 0.462 CA 1.059 14 residues pruned to eliminate duplicates Z: 9 13.421 2.002 0.978 0.663 0.875 0.750 CA 1.178 9 residues pruned to eliminate duplicates Z: 11 11.858 1.914 0.776 0.552 0.800 0.600 CA 1.311 11 residues pruned to eliminate duplicates Z: 10 14.051 1.982 0.701 0.707 0.889 0.667 CB 1.295 9 residues pruned to eliminate duplicates Z: 6 3.409 1.356 0.562 0.397 1.000 0.400 CB 0.802 6 residues pruned to eliminate duplicates Z: 12 3.749 1.607 0.204 0.363 0.636 0.455 CB 1.064 Z: 7 3.505 1.427 0.531 0.434 0.833 0.500 CA 0.841 7 residues pruned to eliminate duplicates Z: 7 4.043 1.568 0.813 0.246 0.667 0.333 CA 1.168 Z: 6 6.406 1.525 0.609 0.440 1.000 0.800 C 1.242 Z: 13 17.421 2.022 0.600 0.624 0.833 0.667 CB 1.660 25 residues pruned to eliminate duplicates Z: 8 8.832 1.848 0.435 0.607 1.000 0.714 CB 1.137 7 residues pruned to eliminate duplicates Z: 6 6.410 1.751 1.206 0.442 0.600 0.600 CA 1.313 Z: 12 11.375 1.930 0.913 0.361 0.909 0.636 CB 1.187 12 residues pruned to eliminate duplicates Z: 6 6.711 1.479 0.809 0.420 1.000 0.400 N 1.219 4 residues pruned to eliminate duplicates Z: 6 2.910 1.628 0.860 0.294 0.800 0.600 CB 0.676 Z: 6 5.087 1.689 0.396 0.494 1.000 0.600 CB 0.971 6 residues pruned to eliminate duplicates Z: 20 20.213 2.107 0.810 0.534 0.947 0.684 CB 1.242 34 residues pruned to eliminate duplicates Z: 6 8.168 1.656 0.841 0.431 1.000 1.000 CB 1.287 6 residues pruned to eliminate duplicates Z: 43 26.656 1.951 0.708 0.430 0.952 0.571 CB 1.393 43 residues pruned to eliminate duplicates Z: 26 20.407 1.973 0.799 0.497 0.880 0.640 CB 1.310 26 residues pruned to eliminate duplicates Z: 7 5.947 1.423 1.173 0.478 0.833 0.667 CB 0.964 7 residues pruned to eliminate duplicates Z: 20 18.315 2.032 0.669 0.529 0.947 0.684 CB 1.271 20 residues pruned to eliminate duplicates Z: 21 18.361 1.968 0.791 0.525 0.950 0.750 CB 1.196 21 residues pruned to eliminate duplicates Z: 20 22.827 2.055 0.937 0.552 1.000 0.737 CB 1.250 20 residues pruned to eliminate duplicates Z: 20 18.325 2.066 0.868 0.533 0.947 0.632 CB 1.113 20 residues pruned to eliminate duplicates Z: 17 14.951 1.853 0.712 0.520 0.938 0.625 CB 1.233 17 residues pruned to eliminate duplicates Z: 19 12.182 1.719 0.554 0.530 0.944 0.778 CB 1.104 19 residues pruned to eliminate duplicates Z: 21 14.609 1.731 0.599 0.485 0.900 0.600 CB 1.331 21 residues pruned to eliminate duplicates Z: 23 14.239 1.743 0.659 0.472 0.909 0.682 CB 1.188 23 residues pruned to eliminate duplicates Z: 27 23.203 1.931 0.743 0.548 0.923 0.654 CA 1.399 27 residues pruned to eliminate duplicates Z: 26 15.109 1.810 0.660 0.394 0.880 0.480 CA 1.279 23 residues pruned to eliminate duplicates Z: 6 4.986 1.492 1.226 0.274 0.800 0.400 CA 1.085 6 residues pruned to eliminate duplicates Z: 19 12.780 1.724 0.874 0.432 0.944 0.556 CB 1.059 19 residues pruned to eliminate duplicates Z: 32 18.408 1.952 0.747 0.493 0.839 0.548 CB 1.164 32 residues pruned to eliminate duplicates Z: 26 18.524 1.844 0.737 0.437 0.920 0.720 CA 1.341 26 residues pruned to eliminate duplicates Z: 27 22.233 1.854 0.881 0.486 0.923 0.615 CA 1.375 27 residues pruned to eliminate duplicates Z: 6 4.438 1.393 0.758 0.572 0.800 0.000 CB 0.945 6 residues pruned to eliminate duplicates Z: 10 5.264 1.650 0.676 0.236 0.889 0.333 CB 0.969 10 residues pruned to eliminate duplicates Z: 15 16.302 1.996 0.615 0.566 0.929 0.571 CB 1.366 15 residues pruned to eliminate duplicates Z: 28 22.149 1.863 0.786 0.540 0.963 0.630 CA 1.279 28 residues pruned to eliminate duplicates Z: 34 20.628 1.878 0.793 0.488 0.848 0.485 CB 1.272 31 residues pruned to eliminate duplicates Z: 6 4.654 1.505 0.940 0.355 1.000 0.800 CA 0.834 6 residues pruned to eliminate duplicates Z: 26 20.563 1.895 0.661 0.580 0.920 0.600 CA 1.315 26 residues pruned to eliminate duplicates Z: 11 16.500 2.023 0.686 0.613 1.000 0.700 CA 1.375 11 residues pruned to eliminate duplicates Z: 10 16.816 2.128 0.658 0.696 1.000 0.667 CA 1.329 10 residues pruned to eliminate duplicates Z: 14 15.744 1.838 1.041 0.543 1.000 0.769 CB 1.116 14 residues pruned to eliminate duplicates Z: 28 19.924 1.877 0.712 0.530 0.926 0.630 CB 1.252 28 residues pruned to eliminate duplicates Z: 26 21.756 1.944 0.761 0.525 0.960 0.640 CB 1.292 26 residues pruned to eliminate duplicates Z: 48 19.040 1.841 0.653 0.419 0.915 0.447 CB 1.086 49 residues pruned to eliminate duplicates Z: 6 4.503 1.371 0.983 0.342 1.000 0.200 CA 0.880 6 residues pruned to eliminate duplicates Z: 6 5.340 1.348 0.887 0.438 1.000 0.800 CB 1.001 6 residues pruned to eliminate duplicates Z: 17 11.588 1.826 0.580 0.408 0.938 0.562 CB 1.180 17 residues pruned to eliminate duplicates Z: 14 10.837 1.961 0.457 0.465 0.923 0.692 CB 1.180 14 residues pruned to eliminate duplicates Z: 12 9.561 1.985 0.489 0.582 0.818 0.636 CB 1.102 12 residues pruned to eliminate duplicates Z: 14 8.538 1.919 0.378 0.439 0.846 0.692 CB 1.127 14 residues pruned to eliminate duplicates Z: 14 9.245 1.959 0.500 0.473 0.846 0.615 CB 1.060 14 residues pruned to eliminate duplicates Z: 14 11.366 1.964 0.577 0.489 0.923 0.769 CB 1.115 14 residues pruned to eliminate duplicates Z: 13 9.427 1.955 0.466 0.398 0.917 0.750 CB 1.154 13 residues pruned to eliminate duplicates Z: 27 16.922 2.014 0.742 0.444 0.962 0.500 CB 1.043 27 residues pruned to eliminate duplicates Z: 29 16.170 1.946 0.613 0.485 0.893 0.643 CB 1.107 29 residues pruned to eliminate duplicates Z: 16 7.790 1.783 0.642 0.380 0.800 0.400 CB 0.976 16 residues pruned to eliminate duplicates Z: 23 17.320 1.985 0.661 0.520 0.955 0.682 CB 1.150 23 residues pruned to eliminate duplicates Z: 29 15.633 1.954 0.732 0.494 0.893 0.536 CB 0.983 29 residues pruned to eliminate duplicates Z: 14 12.986 2.000 0.704 0.590 0.923 0.692 CB 1.050 14 residues pruned to eliminate duplicates Z: 15 15.374 1.967 0.813 0.519 0.929 0.571 CB 1.218 15 residues pruned to eliminate duplicates Z: 13 15.811 2.097 0.846 0.629 0.917 0.667 CB 1.139 13 residues pruned to eliminate duplicates Z: 26 13.624 2.007 0.480 0.548 0.840 0.600 CB 1.042 26 residues pruned to eliminate duplicates Z: 39 14.558 1.898 0.484 0.402 0.842 0.579 CB 1.104 39 residues pruned to eliminate duplicates Z: 27 16.362 2.018 0.596 0.496 0.923 0.577 CB 1.083 27 residues pruned to eliminate duplicates Z: 7 3.445 1.951 0.058 0.237 1.000 0.333 CB 0.924 32 residues pruned to eliminate duplicates Z: 28 12.328 1.940 0.518 0.426 0.889 0.704 CB 0.979 28 residues pruned to eliminate duplicates Z: 22 15.697 2.027 0.540 0.379 0.905 0.524 CB 1.380 22 residues pruned to eliminate duplicates Z: 28 13.603 1.952 0.603 0.397 0.852 0.556 CB 1.095 46 residues pruned to eliminate duplicates Z: 31 14.415 1.885 0.535 0.401 0.967 0.667 CB 1.044 24 residues pruned to eliminate duplicates Z: 7 3.438 1.479 0.543 0.346 0.667 0.333 CB 1.090 7 residues pruned to eliminate duplicates Z: 13 13.072 1.889 0.787 0.512 0.917 0.750 CA 1.205 13 residues pruned to eliminate duplicates Z: 14 12.363 1.848 0.681 0.521 0.923 0.769 CB 1.171 14 residues pruned to eliminate duplicates Z: 26 14.943 1.969 0.570 0.426 0.880 0.640 CB 1.186 26 residues pruned to eliminate duplicates Z: 24 10.852 1.872 0.502 0.389 0.783 0.609 CB 1.157 24 residues pruned to eliminate duplicates Z: 30 15.660 1.947 0.674 0.415 0.793 0.655 CB 1.230 30 residues pruned to eliminate duplicates Z: 26 12.892 1.896 0.626 0.343 0.840 0.600 CB 1.180 26 residues pruned to eliminate duplicates Z: 30 17.997 1.958 0.821 0.454 0.828 0.724 CB 1.188 31 residues pruned to eliminate duplicates 6 1.911 1.489 0.165 0.284 0.600 0.600 CA 1.048 ? Z: 6 6.111 1.533 0.417 0.608 1.000 0.800 C 1.135 Z: 16 8.342 1.898 0.455 0.394 0.867 0.667 CB 1.006 22 residues pruned to eliminate duplicates Z: 31 11.468 1.873 0.535 0.276 0.833 0.533 CB 1.127 25 residues pruned to eliminate duplicates Z: 6 3.129 1.574 0.443 0.357 1.000 0.600 CA 0.718 6 residues pruned to eliminate duplicates Z: 19 17.298 2.062 0.556 0.447 0.944 0.556 CB 1.421 19 residues pruned to eliminate duplicates Z: 21 14.066 1.917 0.497 0.468 0.900 0.600 CB 1.258 21 residues pruned to eliminate duplicates Z: 19 20.036 2.092 0.710 0.519 0.944 0.611 CB 1.371 19 residues pruned to eliminate duplicates Z: 7 4.879 1.409 0.866 0.375 0.833 0.333 CB 1.038 7 residues pruned to eliminate duplicates Z: 21 19.578 1.954 0.900 0.459 0.950 0.650 CB 1.294 21 residues pruned to eliminate duplicates Z: 6 5.964 1.552 0.832 0.356 1.000 0.400 CA 1.096 6 residues pruned to eliminate duplicates Z: 16 12.621 1.959 0.508 0.494 0.867 0.600 CB 1.281 16 residues pruned to eliminate duplicates Z: 20 15.911 1.962 0.694 0.526 0.842 0.737 CB 1.271 20 residues pruned to eliminate duplicates Z: 19 21.102 2.069 0.863 0.532 0.944 0.722 CB 1.325 19 residues pruned to eliminate duplicates Z: 6 2.310 1.391 0.338 0.429 1.000 0.800 CB 0.597 Z: 6 6.896 1.487 1.438 0.464 0.800 0.400 CA 1.103 6 residues pruned to eliminate duplicates Z: 30 18.372 2.009 0.810 0.411 0.897 0.621 CB 1.148 30 residues pruned to eliminate duplicates Z: 18 10.362 1.835 0.763 0.363 0.824 0.647 CB 1.093 24 residues pruned to eliminate duplicates Z: 10 12.470 2.080 0.857 0.348 0.889 0.556 CB 1.428 10 residues pruned to eliminate duplicates Z: 11 8.987 1.773 0.713 0.332 0.900 0.700 CB 1.250 11 residues pruned to eliminate duplicates Z: 17 10.386 1.796 0.617 0.364 0.812 0.500 CB 1.273 17 residues pruned to eliminate duplicates Z: 13 12.417 1.963 0.828 0.268 0.917 0.500 CB 1.420 13 residues pruned to eliminate duplicates Z: 6 4.897 1.640 0.772 0.557 0.800 0.800 CB 0.892 6 residues pruned to eliminate duplicates Z: 15 9.738 1.940 0.552 0.375 0.929 0.643 CB 1.064 15 residues pruned to eliminate duplicates Z: 19 9.928 1.767 0.591 0.374 0.778 0.333 CB 1.225 17 residues pruned to eliminate duplicates Z: 6 3.146 1.427 0.766 0.354 1.000 0.600 CA 0.654 6 1.892 1.706 0.119 0.391 0.800 0.400 CB 0.622 ? Z: 6 5.369 1.395 0.535 0.411 1.000 0.600 CA 1.231 Z: 6 4.460 1.541 0.423 0.459 1.000 0.400 CA 0.948 6 residues pruned to eliminate duplicates Z: 13 16.774 2.014 1.184 0.693 0.917 0.917 CB 1.007 13 residues pruned to eliminate duplicates Z: 20 19.826 1.958 0.845 0.637 1.000 0.737 CB 1.107 20 residues pruned to eliminate duplicates Z: 19 14.470 1.990 1.098 0.436 0.944 0.722 CB 0.925 19 residues pruned to eliminate duplicates Z: 15 13.731 1.993 0.912 0.586 0.929 0.643 CB 0.955 15 residues pruned to eliminate duplicates Z: 14 18.309 1.943 1.318 0.623 1.000 0.846 CB 1.004 14 residues pruned to eliminate duplicates Z: 15 18.054 2.006 0.987 0.586 1.000 0.857 CB 1.115 15 residues pruned to eliminate duplicates Z: 21 16.470 1.930 0.777 0.536 1.000 0.700 CB 1.036 21 residues pruned to eliminate duplicates Z: 20 17.376 1.977 0.902 0.570 0.947 0.789 CB 1.045 20 residues pruned to eliminate duplicates Z: 17 12.897 1.896 0.978 0.525 0.938 0.750 CB 0.895 17 residues pruned to eliminate duplicates Z: 15 16.900 1.819 1.181 0.714 1.000 0.786 CB 0.938 15 residues pruned to eliminate duplicates Z: 25 12.463 1.850 0.646 0.305 0.917 0.625 CB 1.132 25 residues pruned to eliminate duplicates Z: 10 4.541 1.729 0.199 0.259 1.000 0.778 CB 0.962 283 residues left after pruning, divided into chains as follows: A: 16 B: 17 C: 15 D: 22 E: 59 F: 14 G: 56 H: 25 I: 7 J: 11 K: 34 L: 7 CC for partial structure against native data = 33.50 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.303, Connect. = 0.645 for dens.mod. cycle 1 = 0.300, Contrast = 0.352, Connect. = 0.671 for dens.mod. cycle 2 = 0.300, Contrast = 0.424, Connect. = 0.715 for dens.mod. cycle 3 = 0.300, Contrast = 0.430, Connect. = 0.719 for dens.mod. cycle 4 = 0.300, Contrast = 0.438, Connect. = 0.722 for dens.mod. cycle 5 = 0.300, Contrast = 0.442, Connect. = 0.725 for dens.mod. cycle 6 = 0.300, Contrast = 0.446, Connect. = 0.727 for dens.mod. cycle 7 = 0.300, Contrast = 0.449, Connect. = 0.728 for dens.mod. cycle 8 = 0.300, Contrast = 0.452, Connect. = 0.729 for dens.mod. cycle 9 = 0.300, Contrast = 0.454, Connect. = 0.730 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2862 peaks > 0.5 sigma used to seed fragment search Space for about 373 unique residues taking solvent into account 489 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 16.064 1.954 0.725 0.509 0.895 0.632 CB 1.211 B: 21 14.760 1.935 0.582 0.483 0.850 0.550 CB 1.289 21 residues pruned to eliminate duplicates C: 11 6.999 1.923 0.767 0.227 0.700 0.500 CB 1.279 D: 17 15.793 1.939 0.792 0.468 1.000 0.812 CB 1.174 E: 10 15.428 2.073 0.806 0.396 0.889 0.667 CB 1.725 F: 19 15.802 2.006 0.632 0.544 0.944 0.667 CB 1.154 19 residues pruned to eliminate duplicates G: 13 15.312 1.842 0.810 0.571 0.917 0.833 CA 1.349 H: 20 19.643 2.068 0.612 0.524 1.000 0.684 CB 1.319 17 residues pruned to eliminate duplicates I: 19 13.443 1.852 0.406 0.407 0.944 0.556 CA 1.421 19 residues pruned to eliminate duplicates J: 7 5.448 1.930 0.913 0.428 0.500 0.500 CB 1.299 7 residues pruned to eliminate duplicates K: 11 11.699 1.879 0.721 0.483 0.900 0.400 CA 1.294 L: 13 10.641 1.896 0.749 0.350 0.833 0.417 CB 1.308 13 residues pruned to eliminate duplicates M: 22 5.646 1.702 0.259 0.316 0.619 0.524 CA 1.138 22 residues pruned to eliminate duplicates N: 10 9.061 2.027 0.582 0.337 0.778 0.556 CA 1.448 O: 12 11.542 1.929 0.295 0.554 1.000 0.727 CA 1.322 11 residues pruned to eliminate duplicates P: 12 15.956 2.009 0.528 0.666 0.909 0.727 CA 1.478 12 residues pruned to eliminate duplicates Q: 20 19.452 2.015 0.796 0.521 0.895 0.684 CB 1.350 20 residues pruned to eliminate duplicates R: 9 10.224 2.070 0.812 0.599 0.875 0.875 CB 1.002 S: 10 7.640 1.820 0.331 0.543 0.778 0.556 C 1.296 4 residues pruned to eliminate duplicates T: 18 12.029 2.048 0.688 0.331 0.824 0.588 CA 1.234 10 residues pruned to eliminate duplicates U: 12 16.167 2.012 0.662 0.629 1.000 0.818 CA 1.291 12 residues pruned to eliminate duplicates V: 19 10.459 1.833 0.951 0.361 0.833 0.500 CB 0.960 W: 20 12.701 1.985 0.627 0.252 0.895 0.474 CB 1.341 17 residues pruned to eliminate duplicates X: 11 10.510 1.850 0.406 0.556 1.000 0.600 CA 1.210 10 residues pruned to eliminate duplicates Y: 18 14.767 1.947 0.774 0.350 0.882 0.471 CA 1.381 18 residues pruned to eliminate duplicates Z: 10 11.083 2.019 0.518 0.629 0.889 0.556 CA 1.201 10 residues pruned to eliminate duplicates Z: 37 19.590 1.939 0.458 0.455 0.944 0.639 CB 1.280 28 residues pruned to eliminate duplicates Z: 12 10.950 1.788 1.056 0.322 0.727 0.455 CA 1.503 12 residues pruned to eliminate duplicates Z: 11 11.694 1.990 0.378 0.448 1.000 0.500 CB 1.422 12 residues pruned to eliminate duplicates Z: 7 5.872 1.616 0.736 0.497 0.667 0.500 CA 1.285 Z: 12 11.427 1.971 0.348 0.525 1.000 0.545 CA 1.266 12 residues pruned to eliminate duplicates Z: 10 9.726 1.713 0.483 0.658 1.000 0.778 CB 1.102 Z: 22 17.160 1.764 0.691 0.580 1.000 0.619 CB 1.162 Z: 18 12.026 1.870 0.602 0.481 0.824 0.647 CA 1.205 18 residues pruned to eliminate duplicates Z: 19 17.094 1.857 0.800 0.549 0.889 0.722 CA 1.293 18 residues pruned to eliminate duplicates Z: 12 4.630 1.631 0.433 0.281 0.818 0.545 CB 0.935 12 residues pruned to eliminate duplicates Z: 6 10.539 1.881 1.118 0.641 0.800 0.800 CB 1.296 6 residues pruned to eliminate duplicates Z: 31 15.640 1.979 0.527 0.337 0.833 0.600 CB 1.356 20 residues pruned to eliminate duplicates Z: 18 9.707 1.938 0.342 0.304 0.765 0.529 CA 1.471 18 residues pruned to eliminate duplicates Z: 7 4.797 1.605 0.563 0.320 0.833 0.833 C 1.142 7 residues pruned to eliminate duplicates Z: 20 14.766 1.934 0.507 0.467 0.895 0.684 CB 1.343 20 residues pruned to eliminate duplicates Z: 29 14.214 1.733 0.496 0.401 0.893 0.536 CA 1.288 11 residues pruned to eliminate duplicates Z: 14 15.046 1.966 0.786 0.580 1.000 0.692 CB 1.101 16 residues pruned to eliminate duplicates Z: 20 18.580 2.006 0.705 0.500 0.947 0.526 CA 1.316 20 residues pruned to eliminate duplicates Z: 20 20.390 2.029 0.896 0.559 1.000 0.737 CB 1.149 20 residues pruned to eliminate duplicates Z: 19 12.071 1.927 0.657 0.308 0.833 0.667 CA 1.324 20 residues pruned to eliminate duplicates Z: 13 13.971 2.047 0.514 0.477 0.833 0.667 CA 1.599 9 residues pruned to eliminate duplicates Z: 15 11.508 1.975 0.911 0.418 0.786 0.500 CB 1.129 15 residues pruned to eliminate duplicates Z: 14 6.438 1.648 0.175 0.452 0.769 0.615 CB 1.259 14 residues pruned to eliminate duplicates Z: 12 9.045 1.736 0.576 0.590 0.818 0.727 CB 1.118 11 residues pruned to eliminate duplicates Z: 16 5.132 1.796 0.276 0.349 0.733 0.533 CB 0.928 14 residues pruned to eliminate duplicates Z: 19 13.721 1.945 0.608 0.598 0.944 0.667 CB 0.997 25 residues pruned to eliminate duplicates Z: 12 17.075 1.889 0.997 0.718 1.000 0.818 CB 1.121 12 residues pruned to eliminate duplicates Z: 32 20.393 1.891 0.630 0.452 0.935 0.613 CB 1.334 12 residues pruned to eliminate duplicates Z: 6 7.659 1.944 0.510 0.622 0.800 0.800 CB 1.300 6 residues pruned to eliminate duplicates Z: 8 8.778 1.879 1.239 0.330 0.857 0.714 CB 1.108 11 residues pruned to eliminate duplicates Z: 8 9.451 2.029 0.545 0.431 1.000 1.000 CA 1.223 8 residues pruned to eliminate duplicates Z: 8 6.560 1.711 0.570 0.594 0.857 0.571 CB 0.984 8 residues pruned to eliminate duplicates Z: 6 6.901 1.815 0.501 0.754 1.000 0.800 CB 0.904 6 residues pruned to eliminate duplicates Z: 10 4.453 1.603 0.411 0.374 0.667 0.556 CB 1.127 Z: 20 18.679 2.014 0.844 0.533 0.895 0.789 CB 1.249 20 residues pruned to eliminate duplicates Z: 10 9.653 1.892 0.600 0.519 0.889 0.778 CB 1.173 10 residues pruned to eliminate duplicates Z: 6 2.708 1.572 0.509 0.297 0.600 0.400 CB 1.067 Z: 49 20.420 1.891 0.601 0.412 0.896 0.646 CB 1.192 20 residues pruned to eliminate duplicates Z: 7 10.413 1.982 0.386 0.681 0.833 0.833 CA 1.573 7 residues pruned to eliminate duplicates Z: 8 7.060 1.949 0.465 0.584 0.857 0.571 CB 1.005 8 residues pruned to eliminate duplicates Z: 18 10.545 1.904 0.718 0.529 0.941 0.765 CB 0.807 18 residues pruned to eliminate duplicates Z: 13 14.450 1.810 0.771 0.665 0.917 0.667 CB 1.219 13 residues pruned to eliminate duplicates Z: 26 11.233 1.683 0.536 0.470 0.840 0.600 CA 1.066 26 residues pruned to eliminate duplicates Z: 12 6.422 1.459 0.792 0.349 0.727 0.364 N 1.200 Z: 19 20.170 2.088 0.684 0.528 1.000 0.722 CB 1.315 19 residues pruned to eliminate duplicates Z: 6 4.186 1.617 0.224 0.432 0.800 0.600 CA 1.268 6 residues pruned to eliminate duplicates Z: 18 9.280 1.770 0.741 0.456 0.647 0.353 CB 1.180 Z: 6 8.668 1.826 1.038 0.758 1.000 0.800 CB 0.828 6 residues pruned to eliminate duplicates Z: 7 7.128 1.910 0.223 0.534 0.833 0.833 CA 1.446 7 residues pruned to eliminate duplicates Z: 29 13.790 1.974 0.567 0.370 0.893 0.571 CB 1.085 29 residues pruned to eliminate duplicates Z: 18 10.911 1.945 0.429 0.317 0.824 0.706 CA 1.415 18 residues pruned to eliminate duplicates Z: 18 7.051 1.693 0.472 0.394 0.824 0.353 CB 0.933 17 residues pruned to eliminate duplicates Z: 10 9.263 1.917 0.476 0.686 1.000 0.889 CB 0.920 10 residues pruned to eliminate duplicates Z: 14 10.539 1.845 0.569 0.348 0.846 0.538 CA 1.407 14 residues pruned to eliminate duplicates Z: 13 6.884 1.592 0.597 0.428 0.750 0.417 CB 1.123 13 residues pruned to eliminate duplicates Z: 15 14.026 1.932 0.573 0.445 0.929 0.571 CB 1.406 19 residues pruned to eliminate duplicates Z: 8 6.662 1.761 0.352 0.563 1.000 0.571 CB 0.995 7 residues pruned to eliminate duplicates Z: 21 16.666 1.996 0.758 0.500 0.900 0.600 CB 1.181 21 residues pruned to eliminate duplicates Z: 11 6.507 1.672 0.355 0.443 0.800 0.600 CB 1.204 Z: 10 12.986 1.963 0.890 0.642 1.000 1.000 CB 1.022 10 residues pruned to eliminate duplicates Z: 26 18.793 1.927 0.584 0.512 0.960 0.640 CA 1.267 27 residues pruned to eliminate duplicates Z: 17 13.012 1.968 0.662 0.420 0.875 0.438 CB 1.236 17 residues pruned to eliminate duplicates Z: 7 3.798 1.710 0.193 0.348 0.833 0.500 C 1.075 Z: 12 7.968 1.854 0.477 0.368 0.909 0.545 CB 1.112 11 residues pruned to eliminate duplicates Z: 12 6.285 1.537 0.603 0.475 0.818 0.727 CB 0.964 19 residues pruned to eliminate duplicates Z: 19 18.395 1.958 0.832 0.612 0.944 0.833 CB 1.151 19 residues pruned to eliminate duplicates Z: 12 10.439 1.934 0.482 0.531 0.909 0.636 CB 1.172 12 residues pruned to eliminate duplicates Z: 9 10.710 1.984 0.577 0.596 0.750 0.750 CA 1.473 9 residues pruned to eliminate duplicates Z: 26 9.432 1.796 0.371 0.392 0.840 0.440 CB 1.023 15 residues pruned to eliminate duplicates Z: 11 8.020 1.755 0.518 0.367 0.900 0.300 CA 1.220 11 residues pruned to eliminate duplicates Z: 6 7.361 1.738 0.196 0.653 1.000 0.800 N 1.374 6 residues pruned to eliminate duplicates Z: 21 12.916 2.042 0.539 0.325 0.750 0.500 CB 1.485 14 residues pruned to eliminate duplicates Z: 7 4.606 1.682 0.640 0.547 1.000 0.500 CB 0.651 Z: 12 12.688 1.885 0.570 0.561 1.000 0.545 CB 1.219 12 residues pruned to eliminate duplicates Z: 14 7.630 1.797 0.393 0.400 0.692 0.462 CA 1.357 14 residues pruned to eliminate duplicates Z: 8 2.162 1.614 0.189 0.301 0.429 0.286 CB 1.241 8 residues pruned to eliminate duplicates Z: 26 20.290 1.948 0.629 0.488 0.960 0.600 CB 1.348 26 residues pruned to eliminate duplicates Z: 16 9.610 1.973 0.415 0.441 0.867 0.533 CB 1.090 16 residues pruned to eliminate duplicates Z: 12 21.652 1.991 1.057 0.741 1.000 0.909 CB 1.284 12 residues pruned to eliminate duplicates Z: 10 4.561 1.475 0.671 0.321 0.667 0.444 N 1.126 10 residues pruned to eliminate duplicates Z: 20 11.680 1.877 0.529 0.354 0.842 0.684 CA 1.298 25 residues pruned to eliminate duplicates Z: 7 7.755 1.442 0.809 0.809 0.833 0.667 O 1.113 7 residues pruned to eliminate duplicates Z: 21 9.736 1.713 0.510 0.416 0.900 0.750 CB 1.021 14 residues pruned to eliminate duplicates Z: 8 5.290 1.488 0.444 0.383 0.857 0.571 CB 1.230 Z: 17 7.427 1.556 0.468 0.317 0.812 0.562 CA 1.225 16 residues pruned to eliminate duplicates Z: 8 2.518 1.486 0.891 0.429 1.000 0.714 CB 0.365 Z: 8 7.366 1.708 0.390 0.660 0.857 0.714 CA 1.179 8 residues pruned to eliminate duplicates Z: 9 9.403 1.654 1.063 0.531 0.875 0.750 CA 1.080 9 residues pruned to eliminate duplicates Z: 26 23.612 1.947 0.759 0.564 0.960 0.680 CA 1.350 26 residues pruned to eliminate duplicates Z: 16 7.345 1.654 0.338 0.393 0.800 0.467 CA 1.199 17 residues pruned to eliminate duplicates Z: 14 10.320 1.893 0.736 0.564 0.846 0.615 CB 0.967 8 residues pruned to eliminate duplicates Z: 14 5.475 1.837 0.466 0.255 0.769 0.615 CB 0.970 14 residues pruned to eliminate duplicates Z: 7 10.541 1.956 0.747 0.602 0.833 0.833 CA 1.371 7 residues pruned to eliminate duplicates Z: 15 6.362 1.627 0.463 0.383 0.714 0.571 CB 1.133 19 residues pruned to eliminate duplicates Z: 15 8.254 1.804 0.199 0.455 0.786 0.714 CB 1.359 15 residues pruned to eliminate duplicates Z: 20 18.161 1.938 0.804 0.475 0.895 0.737 CB 1.366 20 residues pruned to eliminate duplicates Z: 18 9.250 1.902 0.520 0.484 0.824 0.647 CB 0.958 18 residues pruned to eliminate duplicates Z: 7 5.149 1.595 0.736 0.743 0.833 0.833 CB 0.733 Z: 7 6.287 1.624 0.218 0.646 0.833 0.667 CA 1.358 7 residues pruned to eliminate duplicates Z: 13 11.734 1.852 0.783 0.365 0.917 0.583 CB 1.293 13 residues pruned to eliminate duplicates Z: 11 9.753 1.816 0.839 0.572 0.800 0.600 CB 1.077 11 residues pruned to eliminate duplicates Z: 23 19.491 1.930 0.725 0.552 0.909 0.591 CA 1.305 23 residues pruned to eliminate duplicates Z: 9 7.679 1.947 0.485 0.552 0.750 0.625 CA 1.191 9 residues pruned to eliminate duplicates Z: 17 10.322 2.037 0.412 0.292 0.750 0.625 CA 1.510 17 residues pruned to eliminate duplicates Z: 6 11.645 1.901 0.791 0.604 1.000 0.600 CB 1.386 6 residues pruned to eliminate duplicates Z: 26 11.231 1.912 0.556 0.337 0.920 0.680 CB 0.981 26 residues pruned to eliminate duplicates Z: 13 9.873 1.678 0.629 0.521 0.833 0.583 CA 1.225 13 residues pruned to eliminate duplicates Z: 6 4.354 1.655 0.239 0.494 0.800 0.600 CB 1.195 6 residues pruned to eliminate duplicates Z: 12 12.096 2.019 0.378 0.626 0.909 0.727 CA 1.281 12 residues pruned to eliminate duplicates 6 1.746 1.305 0.388 0.401 0.800 0.600 C 0.598 ? Z: 27 13.616 1.925 0.666 0.388 0.885 0.500 CB 1.060 25 residues pruned to eliminate duplicates Z: 11 10.599 1.907 0.796 0.458 0.900 0.600 CB 1.135 19 residues pruned to eliminate duplicates Z: 12 10.255 1.896 0.481 0.416 0.818 0.636 CA 1.469 12 residues pruned to eliminate duplicates Z: 10 4.508 1.829 0.186 0.158 0.778 0.556 CB 1.353 10 residues pruned to eliminate duplicates Z: 15 7.387 1.973 0.602 0.391 0.714 0.571 CB 0.982 15 residues pruned to eliminate duplicates Z: 19 20.155 2.093 0.672 0.573 1.000 0.833 CB 1.265 19 residues pruned to eliminate duplicates Z: 21 16.268 2.016 0.682 0.515 0.950 0.800 CB 1.113 22 residues pruned to eliminate duplicates Z: 21 15.081 1.919 0.579 0.485 0.900 0.700 CB 1.255 21 residues pruned to eliminate duplicates Z: 33 18.441 1.942 0.626 0.442 0.875 0.562 CA 1.253 42 residues pruned to eliminate duplicates Z: 22 16.278 1.943 0.798 0.499 0.905 0.619 CB 1.125 22 residues pruned to eliminate duplicates Z: 20 10.789 1.855 0.419 0.411 0.947 0.632 CB 1.089 20 residues pruned to eliminate duplicates Z: 30 15.412 1.834 0.460 0.449 0.897 0.586 CB 1.256 30 residues pruned to eliminate duplicates Z: 16 10.088 1.774 0.309 0.448 0.933 0.533 CB 1.267 16 residues pruned to eliminate duplicates Z: 33 15.081 1.835 0.517 0.392 0.938 0.594 CB 1.145 33 residues pruned to eliminate duplicates Z: 24 14.482 1.786 0.870 0.502 0.870 0.652 CB 1.038 24 residues pruned to eliminate duplicates Z: 13 6.540 1.737 0.140 0.317 0.833 0.500 CB 1.400 13 residues pruned to eliminate duplicates Z: 14 5.787 1.982 0.142 0.292 0.846 0.615 CB 1.059 14 residues pruned to eliminate duplicates Z: 19 20.345 1.987 0.677 0.524 1.000 0.667 CB 1.406 19 residues pruned to eliminate duplicates Z: 6 4.017 1.829 0.571 0.226 1.000 0.800 CB 0.861 6 residues pruned to eliminate duplicates Z: 13 12.360 1.878 0.717 0.553 0.917 0.750 CA 1.146 13 residues pruned to eliminate duplicates Z: 27 16.901 1.930 0.659 0.429 0.885 0.500 CB 1.260 27 residues pruned to eliminate duplicates Z: 10 3.783 1.653 0.153 0.468 0.667 0.556 CB 1.025 10 residues pruned to eliminate duplicates Z: 12 6.998 1.658 0.524 0.661 0.909 0.636 CB 0.791 12 residues pruned to eliminate duplicates Z: 18 11.479 1.901 0.528 0.328 0.765 0.471 CA 1.513 18 residues pruned to eliminate duplicates Z: 21 13.642 1.933 0.508 0.372 0.850 0.700 CB 1.412 20 residues pruned to eliminate duplicates Z: 9 5.601 1.405 0.436 0.542 1.000 0.500 CB 0.942 9 residues pruned to eliminate duplicates Z: 8 3.365 1.445 0.423 0.253 0.857 0.571 CB 0.959 Z: 13 9.115 2.012 0.533 0.334 0.917 0.667 CB 1.115 13 residues pruned to eliminate duplicates Z: 8 4.756 1.682 0.492 0.233 0.714 0.286 CB 1.368 8 residues pruned to eliminate duplicates Z: 9 8.355 1.586 0.605 0.616 0.875 0.750 CB 1.189 Z: 7 11.447 2.069 1.126 0.536 0.667 0.667 CB 1.538 7 residues pruned to eliminate duplicates Z: 8 5.099 1.548 0.584 0.302 0.857 0.143 C 1.143 9 residues pruned to eliminate duplicates Z: 7 5.523 1.571 0.717 0.547 0.667 0.667 CB 1.197 7 residues pruned to eliminate duplicates Z: 6 3.605 1.477 0.380 0.294 0.800 0.200 CA 1.245 Z: 7 2.066 1.329 0.654 0.285 0.667 0.333 CB 0.733 Z: 9 4.408 1.430 0.479 0.419 0.875 0.375 CA 0.916 Z: 20 18.979 2.010 0.808 0.555 0.947 0.737 CB 1.199 21 residues pruned to eliminate duplicates Z: 7 2.934 1.843 -0.115 0.350 0.833 0.500 CB 1.037 7 residues pruned to eliminate duplicates Z: 20 15.155 1.690 0.807 0.496 0.947 0.579 CB 1.207 17 residues pruned to eliminate duplicates Z: 12 9.742 1.723 0.796 0.523 0.909 0.727 CB 1.021 12 residues pruned to eliminate duplicates Z: 18 8.327 1.732 0.299 0.405 0.824 0.471 CA 1.204 18 residues pruned to eliminate duplicates Z: 10 5.542 1.696 0.447 0.365 0.889 0.889 CB 0.979 Z: 20 19.897 2.005 1.008 0.555 0.895 0.684 CB 1.201 20 residues pruned to eliminate duplicates Z: 6 2.687 1.350 0.344 0.558 0.800 0.400 CA 0.783 6 residues pruned to eliminate duplicates Z: 9 9.720 1.842 0.712 0.527 0.875 0.750 CB 1.212 9 residues pruned to eliminate duplicates Z: 6 2.242 1.529 -0.014 0.268 0.800 0.400 CB 1.082 Z: 9 12.493 1.915 0.857 0.618 1.000 0.750 CB 1.111 9 residues pruned to eliminate duplicates Z: 7 6.058 1.527 0.785 0.654 0.833 0.667 CB 0.944 7 residues pruned to eliminate duplicates Z: 19 14.597 1.925 0.516 0.524 1.000 0.667 CB 1.150 19 residues pruned to eliminate duplicates Z: 18 9.524 1.909 0.535 0.316 0.706 0.529 CA 1.369 18 residues pruned to eliminate duplicates Z: 20 11.292 1.871 0.546 0.332 0.842 0.632 CB 1.278 20 residues pruned to eliminate duplicates Z: 20 5.144 1.806 0.294 0.156 0.842 0.526 CB 0.914 20 residues pruned to eliminate duplicates Z: 19 16.569 1.967 0.668 0.590 0.889 0.778 CB 1.229 19 residues pruned to eliminate duplicates Z: 7 3.814 1.470 0.643 0.518 0.667 0.667 N 0.951 7 residues pruned to eliminate duplicates Z: 9 8.525 1.825 0.459 0.431 0.875 0.500 CA 1.389 9 residues pruned to eliminate duplicates Z: 12 10.261 1.995 0.326 0.442 1.000 0.636 CB 1.242 12 residues pruned to eliminate duplicates 7 1.461 1.351 0.273 0.083 0.667 0.167 CB 0.891 ? 6 1.681 1.297 0.371 0.550 0.600 0.600 CB 0.671 ? Z: 8 8.403 1.632 0.331 0.824 1.000 0.857 CB 1.103 7 residues pruned to eliminate duplicates 6 1.778 1.282 0.226 0.295 1.000 0.600 CA 0.637 ? Z: 6 2.122 1.232 0.056 0.504 1.000 0.600 C 0.727 Z: 8 6.954 1.776 0.741 0.482 0.857 0.429 CA 1.010 8 residues pruned to eliminate duplicates 6 1.375 1.295 0.334 0.293 0.600 0.400 C 0.748 ? Z: 9 6.355 1.704 0.856 0.532 0.750 0.500 CA 0.918 9 residues pruned to eliminate duplicates Z: 24 14.092 1.685 0.575 0.486 0.870 0.609 CB 1.292 23 residues pruned to eliminate duplicates Z: 9 12.710 1.987 0.724 0.631 1.000 0.875 CB 1.160 9 residues pruned to eliminate duplicates Z: 11 3.752 1.293 0.721 0.276 0.900 0.300 CB 0.763 Z: 31 24.128 1.880 0.640 0.529 1.000 0.633 CA 1.389 31 residues pruned to eliminate duplicates Z: 12 7.500 1.844 0.552 0.478 0.909 0.636 CB 0.889 12 residues pruned to eliminate duplicates Z: 26 14.070 1.886 0.664 0.499 0.880 0.680 CB 1.019 21 residues pruned to eliminate duplicates Z: 17 8.651 1.738 0.248 0.456 0.875 0.625 CA 1.192 26 residues pruned to eliminate duplicates Z: 23 15.917 1.839 0.555 0.402 0.909 0.636 CB 1.446 23 residues pruned to eliminate duplicates Z: 12 4.336 1.698 -0.034 0.292 0.818 0.273 N 1.229 12 residues pruned to eliminate duplicates Z: 13 10.916 1.864 0.440 0.415 0.917 0.583 CB 1.400 13 residues pruned to eliminate duplicates Z: 9 6.971 1.662 0.413 0.666 0.750 0.750 CA 1.200 Z: 18 7.561 1.906 0.306 0.283 0.824 0.588 CB 1.143 18 residues pruned to eliminate duplicates Z: 8 5.495 1.635 0.495 0.511 0.714 0.571 CB 1.176 8 residues pruned to eliminate duplicates Z: 13 11.248 1.940 0.554 0.370 0.833 0.417 CA 1.485 13 residues pruned to eliminate duplicates Z: 9 6.924 1.817 0.329 0.607 0.875 0.750 CB 1.047 8 residues pruned to eliminate duplicates Z: 12 9.264 1.601 0.552 0.513 0.909 0.636 CA 1.221 12 residues pruned to eliminate duplicates Z: 7 8.453 1.694 0.612 0.842 1.000 0.500 CA 0.942 Z: 9 7.746 1.682 0.548 0.634 0.875 0.500 CA 1.060 9 residues pruned to eliminate duplicates Z: 15 12.752 1.712 0.617 0.661 0.929 0.857 CA 1.142 15 residues pruned to eliminate duplicates Z: 6 2.719 1.308 0.536 0.296 0.800 0.600 CA 0.950 Z: 17 10.409 1.902 0.684 0.400 0.938 0.500 CB 0.963 17 residues pruned to eliminate duplicates Z: 6 2.565 1.203 0.593 0.483 0.800 0.600 C 0.761 Z: 20 13.303 1.842 0.444 0.453 0.947 0.684 CB 1.271 20 residues pruned to eliminate duplicates Z: 6 8.622 1.866 1.000 0.726 0.800 0.800 CB 1.053 Z: 11 11.953 1.847 0.375 0.704 0.900 0.800 CA 1.375 11 residues pruned to eliminate duplicates Z: 10 11.461 1.973 0.747 0.381 0.889 0.556 CA 1.416 10 residues pruned to eliminate duplicates Z: 8 2.796 1.122 0.503 0.406 0.857 0.571 C 0.807 Z: 30 14.469 1.919 0.548 0.390 0.931 0.621 CB 1.092 30 residues pruned to eliminate duplicates Z: 13 6.501 1.828 0.610 0.335 0.750 0.500 CA 1.019 13 residues pruned to eliminate duplicates Z: 15 4.915 1.727 0.390 0.330 0.714 0.571 CB 0.922 15 residues pruned to eliminate duplicates Z: 13 5.256 1.781 0.583 0.251 0.917 0.333 CB 0.782 13 residues pruned to eliminate duplicates 6 0.500 1.270 0.133 0.299 0.800 0.400 CB 0.243 ? Z: 7 5.446 1.608 0.625 0.413 1.000 0.833 CA 0.932 7 residues pruned to eliminate duplicates Z: 6 3.846 1.365 0.551 0.646 0.800 0.800 CB 0.887 Z: 10 7.801 1.803 0.581 0.397 0.778 0.667 CA 1.308 10 residues pruned to eliminate duplicates Z: 7 3.355 1.576 0.256 0.243 0.833 0.500 CB 1.118 7 residues pruned to eliminate duplicates Z: 12 5.938 1.571 0.458 0.424 0.818 0.545 CA 1.034 12 residues pruned to eliminate duplicates 6 1.923 1.446 -0.268 0.442 0.800 0.800 C 1.079 ? Z: 10 15.261 1.920 1.350 0.602 0.778 0.778 CB 1.316 10 residues pruned to eliminate duplicates Z: 15 5.923 1.432 0.518 0.304 0.857 0.429 C 1.056 15 residues pruned to eliminate duplicates Z: 11 4.016 1.387 0.968 0.333 0.600 0.400 CB 0.930 8 residues pruned to eliminate duplicates 6 1.831 1.199 0.343 0.264 0.800 0.200 CA 0.832 ? Z: 9 5.928 1.603 0.365 0.642 0.875 0.750 CB 0.959 18 residues pruned to eliminate duplicates Z: 9 7.343 2.025 0.868 0.488 0.625 0.625 CB 1.111 Z: 12 20.001 2.048 0.566 0.717 1.000 0.818 CB 1.544 19 residues pruned to eliminate duplicates Z: 16 6.698 1.857 0.614 0.445 0.867 0.600 CB 0.704 16 residues pruned to eliminate duplicates Z: 7 3.874 1.485 0.089 0.407 0.833 0.833 O 1.295 Z: 12 8.670 1.699 0.500 0.630 0.818 0.636 CA 1.109 12 residues pruned to eliminate duplicates Z: 20 9.380 1.856 0.495 0.297 0.895 0.632 CB 1.088 20 residues pruned to eliminate duplicates Z: 6 4.497 1.192 0.475 0.818 1.000 0.600 CA 0.868 6 residues pruned to eliminate duplicates 9 1.938 1.241 0.251 0.297 0.875 0.625 N 0.632 ? Using tripeptides from previous cycle as seeds Z: 17 15.554 2.094 0.453 0.429 1.000 0.562 CA 1.375 21 residues pruned to eliminate duplicates Z: 7 4.729 1.520 0.680 0.391 0.833 0.667 CA 1.018 7 residues pruned to eliminate duplicates Z: 18 9.383 1.993 0.473 0.280 0.765 0.588 CA 1.300 17 residues pruned to eliminate duplicates Z: 6 3.800 1.938 0.756 0.100 0.800 0.200 CA 1.040 6 residues pruned to eliminate duplicates Z: 20 14.397 1.953 0.576 0.341 0.947 0.474 CA 1.346 17 residues pruned to eliminate duplicates Z: 6 6.813 1.628 1.038 0.331 1.000 0.600 CB 1.105 6 residues pruned to eliminate duplicates Z: 20 16.168 2.019 0.714 0.318 0.895 0.526 CB 1.465 20 residues pruned to eliminate duplicates Z: 18 15.978 2.027 0.788 0.345 0.824 0.471 CA 1.536 18 residues pruned to eliminate duplicates Z: 15 17.329 2.224 0.755 0.316 0.929 0.571 CA 1.566 15 residues pruned to eliminate duplicates Z: 21 17.707 1.963 0.823 0.296 0.950 0.400 CB 1.463 21 residues pruned to eliminate duplicates Z: 9 14.741 2.161 0.956 0.438 0.875 0.625 CA 1.501 9 residues pruned to eliminate duplicates Z: 18 14.461 2.054 0.692 0.350 0.941 0.647 CA 1.261 18 residues pruned to eliminate duplicates Z: 10 5.794 1.717 0.507 0.442 0.667 0.556 CB 1.188 Z: 7 4.267 1.531 0.020 0.517 1.000 0.667 CB 1.096 7 residues pruned to eliminate duplicates Z: 20 10.452 1.763 0.274 0.468 0.895 0.526 CB 1.232 30 residues pruned to eliminate duplicates Z: 15 10.130 1.877 0.115 0.464 1.000 0.500 CA 1.342 15 residues pruned to eliminate duplicates Z: 7 7.895 1.964 0.285 0.527 1.000 0.500 CA 1.243 7 residues pruned to eliminate duplicates Z: 22 8.902 1.732 0.349 0.452 0.810 0.619 CB 1.079 22 residues pruned to eliminate duplicates Z: 23 9.927 1.735 0.215 0.446 0.909 0.591 CB 1.167 23 residues pruned to eliminate duplicates Z: 21 10.431 1.771 0.333 0.440 0.900 0.500 CB 1.168 21 residues pruned to eliminate duplicates Z: 24 11.238 1.704 0.310 0.452 0.870 0.478 CB 1.267 24 residues pruned to eliminate duplicates Z: 11 8.916 1.885 0.707 0.487 0.800 0.700 CB 1.109 11 residues pruned to eliminate duplicates Z: 18 13.940 1.996 0.784 0.481 1.000 0.882 CB 0.968 18 residues pruned to eliminate duplicates Z: 23 11.208 1.846 0.572 0.445 0.909 0.773 CB 0.959 22 residues pruned to eliminate duplicates Z: 6 4.130 1.732 1.150 0.364 0.800 0.600 CA 0.718 6 residues pruned to eliminate duplicates Z: 11 17.337 1.876 1.116 0.651 0.900 0.700 CB 1.333 12 residues pruned to eliminate duplicates Z: 6 2.515 1.209 1.290 0.272 0.800 0.600 CA 0.658 6 residues pruned to eliminate duplicates Z: 16 7.781 1.708 0.542 0.309 0.867 0.400 CA 1.088 16 residues pruned to eliminate duplicates Z: 11 9.016 1.564 0.795 0.419 1.000 0.600 CA 1.105 11 residues pruned to eliminate duplicates Z: 10 7.308 1.662 0.971 0.412 0.778 0.444 CA 1.049 10 residues pruned to eliminate duplicates Z: 23 14.003 1.837 0.626 0.409 0.909 0.636 CA 1.209 23 residues pruned to eliminate duplicates Z: 12 6.745 1.616 0.674 0.372 0.818 0.727 CA 1.054 12 residues pruned to eliminate duplicates Z: 22 13.914 1.841 0.720 0.489 0.857 0.619 CA 1.132 22 residues pruned to eliminate duplicates Z: 13 13.362 1.956 0.642 0.555 0.917 0.750 CA 1.242 13 residues pruned to eliminate duplicates Z: 12 9.377 1.968 0.411 0.539 0.818 0.636 CA 1.198 12 residues pruned to eliminate duplicates Z: 12 13.474 2.016 0.551 0.593 0.909 0.636 CA 1.308 12 residues pruned to eliminate duplicates Z: 12 13.755 2.047 0.330 0.537 1.000 0.727 CA 1.468 12 residues pruned to eliminate duplicates Z: 11 11.404 2.073 0.386 0.537 0.900 0.600 CA 1.344 11 residues pruned to eliminate duplicates Z: 13 12.582 1.909 0.359 0.566 1.000 0.750 CA 1.314 13 residues pruned to eliminate duplicates Z: 22 12.450 1.877 0.504 0.434 0.905 0.524 CA 1.139 23 residues pruned to eliminate duplicates Z: 6 2.973 1.551 0.099 0.334 0.800 0.400 O 1.169 6 residues pruned to eliminate duplicates Z: 16 10.542 1.953 0.463 0.363 0.733 0.467 CB 1.506 16 residues pruned to eliminate duplicates Z: 16 12.930 1.822 0.490 0.424 0.867 0.467 C 1.536 16 residues pruned to eliminate duplicates Z: 15 9.960 1.849 0.565 0.388 0.714 0.429 CA 1.450 15 residues pruned to eliminate duplicates Z: 17 12.549 1.928 0.445 0.398 0.812 0.562 CB 1.544 17 residues pruned to eliminate duplicates Z: 15 11.844 1.899 0.409 0.468 0.786 0.571 CA 1.555 15 residues pruned to eliminate duplicates Z: 15 10.429 1.952 0.369 0.489 0.714 0.571 CB 1.476 15 residues pruned to eliminate duplicates Z: 13 11.377 1.907 0.361 0.488 0.833 0.583 CA 1.538 13 residues pruned to eliminate duplicates Z: 9 6.703 1.806 0.385 0.525 0.750 0.750 C 1.233 9 residues pruned to eliminate duplicates Z: 6 8.967 2.048 0.266 0.736 1.000 0.600 CB 1.250 6 residues pruned to eliminate duplicates Z: 10 9.817 2.091 0.588 0.442 0.667 0.444 CA 1.569 10 residues pruned to eliminate duplicates Z: 19 15.634 1.878 0.697 0.526 0.889 0.500 CA 1.268 19 residues pruned to eliminate duplicates Z: 13 11.522 1.919 0.742 0.403 0.833 0.750 CB 1.323 13 residues pruned to eliminate duplicates Z: 11 9.739 2.021 0.804 0.439 0.800 0.400 CB 1.124 11 residues pruned to eliminate duplicates Z: 12 11.826 2.002 0.904 0.367 0.818 0.636 CB 1.318 12 residues pruned to eliminate duplicates Z: 7 10.894 1.992 1.095 0.502 1.000 0.500 CA 1.063 7 residues pruned to eliminate duplicates Z: 7 5.107 1.537 0.590 0.357 1.000 0.500 CA 0.996 7 residues pruned to eliminate duplicates Z: 12 6.697 1.684 0.526 0.420 0.818 0.455 CB 1.043 12 residues pruned to eliminate duplicates Z: 7 4.355 1.847 -0.016 0.278 1.000 0.667 CB 1.257 7 residues pruned to eliminate duplicates Z: 16 10.708 1.874 0.488 0.413 0.867 0.467 CA 1.253 16 residues pruned to eliminate duplicates Z: 9 5.934 1.620 0.374 0.484 0.875 0.625 CB 1.094 9 residues pruned to eliminate duplicates Z: 23 14.393 1.841 0.449 0.418 0.864 0.545 CA 1.451 23 residues pruned to eliminate duplicates Z: 14 8.779 1.837 0.428 0.364 0.923 0.462 CA 1.163 14 residues pruned to eliminate duplicates Z: 9 5.767 1.574 0.619 0.426 0.750 0.375 CB 1.153 9 residues pruned to eliminate duplicates Z: 44 20.200 1.873 0.633 0.392 0.884 0.535 CB 1.278 44 residues pruned to eliminate duplicates Z: 16 15.172 1.933 0.704 0.507 0.867 0.600 CA 1.363 16 residues pruned to eliminate duplicates Z: 29 17.379 1.829 0.676 0.445 0.893 0.536 CA 1.271 29 residues pruned to eliminate duplicates Z: 8 6.931 1.765 0.978 0.395 0.714 0.429 CA 1.173 6 residues pruned to eliminate duplicates Z: 6 6.076 1.451 0.785 0.433 1.000 0.800 C 1.125 6 residues pruned to eliminate duplicates Z: 14 8.053 1.822 0.563 0.280 0.769 0.462 CB 1.307 14 residues pruned to eliminate duplicates Z: 14 10.312 1.935 0.434 0.347 1.000 0.692 CB 1.217 14 residues pruned to eliminate duplicates Z: 12 11.904 1.993 0.725 0.411 1.000 0.636 CB 1.146 12 residues pruned to eliminate duplicates Z: 16 8.736 1.771 0.576 0.405 0.933 0.600 CB 0.957 16 residues pruned to eliminate duplicates Z: 11 10.931 2.066 0.582 0.490 0.900 0.700 CB 1.187 11 residues pruned to eliminate duplicates Z: 19 18.734 2.033 0.962 0.426 0.944 0.556 CB 1.266 17 residues pruned to eliminate duplicates Z: 6 5.777 1.550 0.544 0.441 1.000 0.600 CA 1.148 6 residues pruned to eliminate duplicates Z: 15 13.240 1.931 0.821 0.533 0.929 0.643 CB 1.049 15 residues pruned to eliminate duplicates Z: 22 15.801 1.979 0.827 0.561 0.905 0.714 CB 0.994 11 residues pruned to eliminate duplicates Z: 6 6.219 1.758 0.658 0.471 1.000 0.600 CA 0.983 6 residues pruned to eliminate duplicates Z: 22 18.432 2.018 0.801 0.564 1.000 0.667 CB 1.041 22 residues pruned to eliminate duplicates 6 1.806 1.329 0.369 0.367 0.800 0.800 CA 0.640 ? Z: 6 4.536 1.676 0.407 0.271 1.000 0.400 CA 1.115 6 residues pruned to eliminate duplicates Z: 21 16.015 2.023 0.545 0.487 0.950 0.700 CB 1.222 21 residues pruned to eliminate duplicates Z: 21 22.618 2.048 0.853 0.519 0.950 0.750 CB 1.376 29 residues pruned to eliminate duplicates Z: 6 5.723 1.733 1.207 0.272 1.000 0.600 CA 0.867 6 residues pruned to eliminate duplicates Z: 27 19.970 1.937 0.793 0.474 0.885 0.577 CB 1.309 27 residues pruned to eliminate duplicates Z: 7 7.637 1.537 0.733 0.486 1.000 0.500 CA 1.187 7 residues pruned to eliminate duplicates Z: 15 10.628 1.773 0.590 0.452 0.857 0.571 CB 1.234 16 residues pruned to eliminate duplicates Z: 6 6.354 1.882 0.414 0.353 1.000 0.200 CA 1.252 6 residues pruned to eliminate duplicates Z: 21 17.036 1.860 0.740 0.491 0.900 0.600 CA 1.320 21 residues pruned to eliminate duplicates Z: 10 11.293 1.971 0.675 0.515 0.778 0.556 CB 1.445 10 residues pruned to eliminate duplicates Z: 9 7.735 1.929 0.571 0.294 0.750 0.375 C 1.516 9 residues pruned to eliminate duplicates Z: 8 8.504 1.940 0.650 0.524 0.857 0.571 CB 1.144 8 residues pruned to eliminate duplicates Z: 14 10.988 1.768 0.454 0.523 1.000 0.385 CB 1.159 14 residues pruned to eliminate duplicates Z: 23 7.561 1.574 0.432 0.363 0.864 0.364 CB 0.960 23 residues pruned to eliminate duplicates Z: 12 8.395 1.772 0.588 0.376 1.000 0.545 CB 1.026 12 residues pruned to eliminate duplicates Z: 33 15.431 1.754 0.582 0.442 0.906 0.531 CB 1.152 42 residues pruned to eliminate duplicates Z: 6 4.845 1.433 0.642 0.459 1.000 0.800 N 0.960 6 residues pruned to eliminate duplicates Z: 18 12.670 1.707 0.770 0.521 0.882 0.588 CB 1.129 18 residues pruned to eliminate duplicates Z: 17 12.101 1.827 0.667 0.489 0.875 0.562 CB 1.148 17 residues pruned to eliminate duplicates Z: 34 20.239 1.911 0.637 0.470 0.848 0.515 CA 1.368 34 residues pruned to eliminate duplicates Z: 17 14.837 1.834 0.648 0.457 1.000 0.500 CB 1.282 17 residues pruned to eliminate duplicates Z: 35 17.421 1.834 0.688 0.370 0.882 0.588 CB 1.258 35 residues pruned to eliminate duplicates Z: 27 23.322 1.967 0.657 0.517 1.000 0.577 CA 1.379 27 residues pruned to eliminate duplicates Z: 17 12.783 1.763 0.754 0.456 0.938 0.688 CB 1.153 17 residues pruned to eliminate duplicates Z: 28 22.936 1.890 0.809 0.521 1.000 0.593 CA 1.265 28 residues pruned to eliminate duplicates Z: 32 19.485 1.919 0.669 0.508 0.871 0.613 CB 1.245 32 residues pruned to eliminate duplicates Z: 15 20.256 2.007 0.862 0.591 0.929 0.571 CA 1.430 15 residues pruned to eliminate duplicates Z: 29 19.883 1.884 0.593 0.526 0.964 0.643 CB 1.266 29 residues pruned to eliminate duplicates Z: 26 24.325 1.973 0.772 0.563 0.960 0.600 CA 1.363 26 residues pruned to eliminate duplicates Z: 26 23.541 1.953 0.751 0.522 0.960 0.560 CB 1.403 26 residues pruned to eliminate duplicates Z: 23 18.189 1.939 0.652 0.486 0.864 0.545 CB 1.421 23 residues pruned to eliminate duplicates Z: 17 15.245 2.038 0.737 0.441 0.938 0.562 CB 1.220 17 residues pruned to eliminate duplicates 6 1.204 1.682 0.197 0.194 0.800 0.000 CB 0.481 ? Z: 6 4.105 1.546 0.378 0.491 1.000 0.800 CA 0.870 Z: 6 2.818 1.613 0.504 0.263 0.600 0.200 CA 1.135 Z: 8 4.797 1.579 0.915 0.371 0.714 0.571 CA 0.964 Z: 6 5.213 1.653 0.514 0.425 1.000 0.800 CA 1.006 Z: 6 2.642 1.442 0.374 0.206 0.800 0.400 CB 1.056 Z: 6 5.100 1.378 0.645 0.469 1.000 0.800 CA 1.039 5 residues pruned to eliminate duplicates Z: 6 5.496 1.614 0.825 0.339 1.000 0.800 CB 0.994 Z: 6 3.077 1.463 0.957 0.485 0.600 0.600 CB 0.813 Z: 6 5.076 1.620 0.675 0.307 1.000 0.800 CA 1.037 Z: 6 2.207 1.678 0.412 0.161 0.600 0.200 C 1.050 6 residues pruned to eliminate duplicates Z: 19 15.091 1.954 0.548 0.363 1.000 0.611 CB 1.363 19 residues pruned to eliminate duplicates Z: 19 17.500 2.048 0.663 0.567 0.833 0.778 CB 1.362 19 residues pruned to eliminate duplicates Z: 19 17.070 1.948 0.741 0.578 0.944 0.833 CB 1.165 19 residues pruned to eliminate duplicates Z: 20 14.229 1.943 0.620 0.500 0.842 0.684 CB 1.232 20 residues pruned to eliminate duplicates Z: 19 11.343 2.001 0.349 0.482 0.889 0.667 CB 1.134 19 residues pruned to eliminate duplicates Z: 20 19.798 2.035 0.719 0.502 0.947 0.684 CB 1.368 20 residues pruned to eliminate duplicates Z: 18 21.329 2.112 0.742 0.577 1.000 0.647 CB 1.306 18 residues pruned to eliminate duplicates Z: 20 16.262 2.014 0.608 0.513 0.895 0.684 CB 1.270 20 residues pruned to eliminate duplicates Z: 12 21.212 2.094 0.763 0.672 1.000 0.727 CB 1.479 12 residues pruned to eliminate duplicates Z: 13 16.953 2.082 0.489 0.616 1.000 0.750 CB 1.415 13 residues pruned to eliminate duplicates Z: 21 15.738 1.945 0.551 0.485 0.950 0.700 CB 1.246 21 residues pruned to eliminate duplicates Z: 22 15.565 1.926 0.826 0.515 0.810 0.667 CB 1.175 22 residues pruned to eliminate duplicates Z: 10 3.927 1.492 0.247 0.386 0.889 0.667 CA 0.894 10 residues pruned to eliminate duplicates Z: 7 6.001 1.835 0.393 0.548 0.833 0.500 CB 1.098 7 residues pruned to eliminate duplicates Z: 18 18.625 2.066 0.679 0.641 0.941 0.765 CB 1.213 18 residues pruned to eliminate duplicates Z: 6 5.343 1.615 0.965 0.385 0.800 0.600 C 1.064 6 residues pruned to eliminate duplicates Z: 14 16.789 2.028 0.953 0.612 0.923 0.692 CB 1.145 14 residues pruned to eliminate duplicates Z: 19 12.271 1.726 0.993 0.519 0.889 0.667 CB 0.928 19 residues pruned to eliminate duplicates Z: 25 21.320 2.124 0.780 0.474 0.917 0.667 CB 1.289 25 residues pruned to eliminate duplicates Z: 25 17.037 2.017 0.859 0.367 0.917 0.583 CB 1.166 25 residues pruned to eliminate duplicates Z: 26 15.315 2.017 0.747 0.337 0.920 0.520 CB 1.128 26 residues pruned to eliminate duplicates Z: 23 20.532 2.102 0.725 0.429 0.955 0.727 CB 1.361 23 residues pruned to eliminate duplicates Z: 21 14.674 2.032 0.682 0.430 0.900 0.650 CB 1.147 21 residues pruned to eliminate duplicates Z: 9 7.539 1.962 0.408 0.319 0.875 0.875 CB 1.346 9 residues pruned to eliminate duplicates Z: 23 20.128 2.097 0.859 0.466 0.909 0.682 CB 1.254 23 residues pruned to eliminate duplicates Z: 11 10.528 1.945 1.113 0.307 0.800 0.700 CA 1.254 11 residues pruned to eliminate duplicates Z: 13 6.461 1.836 0.419 0.320 0.833 0.583 CB 1.047 13 residues pruned to eliminate duplicates Z: 18 8.624 1.874 0.531 0.277 0.824 0.529 CB 1.139 18 residues pruned to eliminate duplicates Z: 23 15.972 1.980 0.812 0.460 0.818 0.727 CB 1.208 23 residues pruned to eliminate duplicates Z: 21 12.955 1.933 0.632 0.406 0.800 0.500 CB 1.266 21 residues pruned to eliminate duplicates Z: 9 4.583 1.542 0.508 0.415 0.875 0.375 CB 0.871 9 residues pruned to eliminate duplicates Z: 19 9.567 1.788 0.510 0.324 0.833 0.500 CB 1.217 19 residues pruned to eliminate duplicates Z: 20 8.147 1.807 0.545 0.348 0.737 0.526 CB 1.072 20 residues pruned to eliminate duplicates Z: 20 13.994 2.038 0.506 0.446 0.842 0.684 CB 1.313 20 residues pruned to eliminate duplicates Z: 11 6.603 1.799 0.615 0.321 0.800 0.600 CB 1.094 11 residues pruned to eliminate duplicates Z: 7 7.520 1.985 0.879 0.529 0.667 0.667 CA 1.199 7 residues pruned to eliminate duplicates Z: 9 8.578 1.926 0.659 0.512 0.750 0.500 CB 1.251 9 residues pruned to eliminate duplicates Z: 12 10.434 1.922 0.848 0.516 0.727 0.455 CB 1.198 12 residues pruned to eliminate duplicates Z: 11 12.319 1.944 0.659 0.506 0.900 0.500 CB 1.335 12 residues pruned to eliminate duplicates 252 residues left after pruning, divided into chains as follows: A: 47 B: 25 C: 24 D: 18 E: 48 F: 54 G: 36 CC for partial structure against native data = 31.69 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.323, Connect. = 0.643 for dens.mod. cycle 1 = 0.300, Contrast = 0.373, Connect. = 0.669 for dens.mod. cycle 2 = 0.300, Contrast = 0.443, Connect. = 0.712 for dens.mod. cycle 3 = 0.300, Contrast = 0.447, Connect. = 0.716 for dens.mod. cycle 4 = 0.300, Contrast = 0.453, Connect. = 0.719 for dens.mod. cycle 5 = 0.300, Contrast = 0.455, Connect. = 0.722 for dens.mod. cycle 6 = 0.300, Contrast = 0.459, Connect. = 0.724 for dens.mod. cycle 7 = 0.300, Contrast = 0.460, Connect. = 0.726 for dens.mod. cycle 8 = 0.300, Contrast = 0.462, Connect. = 0.726 for dens.mod. cycle 9 = 0.300, Contrast = 0.464, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2885 peaks > 0.5 sigma used to seed fragment search Space for about 373 unique residues taking solvent into account 490 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 17.051 2.081 0.667 0.404 0.826 0.652 CB 1.373 B: 28 16.700 1.919 0.357 0.463 0.926 0.556 CB 1.383 C: 18 12.934 2.006 0.465 0.459 0.824 0.588 CB 1.352 D: 10 7.152 1.910 0.439 0.366 0.778 0.667 CA 1.288 E: 22 14.498 1.982 0.527 0.487 0.857 0.667 CB 1.235 22 residues pruned to eliminate duplicates F: 11 8.609 1.852 0.148 0.485 0.900 0.500 CA 1.444 G: 12 11.975 1.834 0.572 0.500 1.000 0.545 CA 1.252 11 residues pruned to eliminate duplicates H: 11 12.911 1.756 0.821 0.615 0.900 0.700 CA 1.273 11 residues pruned to eliminate duplicates I: 12 9.980 1.711 0.644 0.450 0.818 0.455 CA 1.377 J: 16 12.579 2.050 0.401 0.347 1.000 0.600 CA 1.335 8 residues pruned to eliminate duplicates K: 23 16.650 2.072 0.598 0.434 0.909 0.500 CB 1.263 28 residues pruned to eliminate duplicates L: 18 11.744 1.952 0.594 0.350 0.824 0.588 CA 1.308 15 residues pruned to eliminate duplicates M: 18 16.088 1.942 0.838 0.520 0.941 0.706 CB 1.138 17 residues pruned to eliminate duplicates N: 14 10.988 1.822 0.824 0.480 0.769 0.615 CA 1.216 O: 20 24.033 2.142 1.027 0.506 0.947 0.526 CB 1.333 23 residues pruned to eliminate duplicates P: 11 11.568 1.793 1.243 0.657 0.800 0.700 CB 0.983 11 residues pruned to eliminate duplicates Q: 19 16.744 2.026 0.623 0.582 0.944 0.556 CB 1.175 18 residues pruned to eliminate duplicates R: 8 6.659 1.801 0.478 0.605 0.857 0.714 CB 0.998 S: 17 16.671 2.101 0.604 0.514 0.938 0.625 CB 1.301 17 residues pruned to eliminate duplicates T: 8 6.155 1.646 0.587 0.536 0.714 0.714 CA 1.203 U: 15 12.988 2.068 0.510 0.437 0.857 0.786 CB 1.384 V: 6 2.833 1.873 0.683 0.603 0.800 0.800 CB 0.456 5 residues pruned to eliminate duplicates W: 20 21.130 2.127 0.579 0.535 1.000 0.684 CB 1.395 20 residues pruned to eliminate duplicates X: 28 10.415 1.773 0.402 0.340 0.741 0.444 CA 1.297 Y: 18 18.166 2.073 0.810 0.490 0.882 0.765 CB 1.344 19 residues pruned to eliminate duplicates Z: 8 7.914 1.915 0.522 0.483 0.857 0.429 CA 1.217 8 residues pruned to eliminate duplicates Z: 10 13.165 2.005 0.703 0.610 0.778 0.667 CB 1.489 Z: 9 5.698 1.841 0.441 0.356 0.625 0.625 CB 1.420 7 residues pruned to eliminate duplicates Z: 8 9.456 1.936 0.443 0.561 0.857 0.714 C 1.407 8 residues pruned to eliminate duplicates Z: 14 11.287 1.875 0.502 0.440 0.769 0.462 CA 1.537 15 residues pruned to eliminate duplicates Z: 12 4.824 1.502 0.432 0.374 0.727 0.545 N 1.064 8 residues pruned to eliminate duplicates Z: 15 10.085 1.943 0.238 0.419 0.929 0.286 CA 1.312 12 residues pruned to eliminate duplicates Z: 7 5.962 1.904 0.997 0.449 0.500 0.500 CA 1.349 6 residues pruned to eliminate duplicates Z: 13 8.664 1.829 0.243 0.515 0.833 0.667 CA 1.300 13 residues pruned to eliminate duplicates Z: 9 12.634 1.848 0.932 0.721 1.000 0.750 CB 1.025 9 residues pruned to eliminate duplicates Z: 11 11.987 1.960 0.483 0.512 0.900 0.600 CA 1.432 11 residues pruned to eliminate duplicates Z: 11 23.172 2.104 1.271 0.730 1.000 1.000 CB 1.246 11 residues pruned to eliminate duplicates Z: 22 17.235 2.026 0.673 0.484 0.857 0.714 CB 1.315 22 residues pruned to eliminate duplicates Z: 11 4.042 1.785 0.390 0.244 0.800 0.300 CB 0.866 Z: 6 8.364 1.566 1.176 0.486 0.800 0.800 CA 1.392 6 residues pruned to eliminate duplicates Z: 18 15.909 2.021 0.820 0.456 0.882 0.647 CB 1.244 18 residues pruned to eliminate duplicates Z: 14 13.546 2.101 0.636 0.412 0.923 0.615 CA 1.298 21 residues pruned to eliminate duplicates Z: 11 10.009 1.884 0.724 0.496 0.900 0.800 CB 1.088 8 residues pruned to eliminate duplicates Z: 9 4.645 1.905 0.328 0.583 1.000 0.875 CB 0.600 9 residues pruned to eliminate duplicates Z: 6 3.365 2.076 -0.035 0.690 1.000 0.800 CB 0.631 6 residues pruned to eliminate duplicates Z: 8 3.140 1.539 0.372 0.312 0.857 0.571 CA 0.807 Z: 9 10.547 1.987 0.396 0.482 0.875 0.750 CB 1.564 8 residues pruned to eliminate duplicates Z: 23 20.671 2.121 0.756 0.523 0.864 0.727 CB 1.340 25 residues pruned to eliminate duplicates Z: 21 18.147 2.017 0.720 0.539 0.900 0.750 CB 1.251 21 residues pruned to eliminate duplicates Z: 14 6.669 1.689 0.322 0.470 0.846 0.615 CB 1.009 12 residues pruned to eliminate duplicates Z: 10 7.424 1.562 0.446 0.481 0.889 0.667 CA 1.256 9 residues pruned to eliminate duplicates Z: 8 9.607 1.793 0.730 0.580 0.857 0.857 C 1.264 Z: 9 2.705 1.500 0.238 0.305 0.750 0.625 CB 0.854 Z: 17 18.175 1.934 0.639 0.498 0.938 0.688 CB 1.532 23 residues pruned to eliminate duplicates Z: 18 12.370 1.818 0.741 0.493 0.882 0.471 CB 1.082 9 residues pruned to eliminate duplicates Z: 10 13.648 1.882 0.962 0.438 0.889 0.667 CA 1.477 20 residues pruned to eliminate duplicates Z: 14 7.112 2.000 0.294 0.331 0.846 0.538 CB 1.084 14 residues pruned to eliminate duplicates Z: 9 7.448 1.824 0.597 0.527 0.875 0.625 CB 1.005 8 residues pruned to eliminate duplicates Z: 22 18.093 2.032 0.547 0.489 0.952 0.476 CB 1.334 22 residues pruned to eliminate duplicates Z: 19 8.910 1.670 0.639 0.342 0.722 0.444 CA 1.262 Z: 13 13.864 1.865 0.651 0.538 0.917 0.667 CA 1.366 14 residues pruned to eliminate duplicates Z: 17 10.389 2.038 0.328 0.306 0.812 0.438 CB 1.466 37 residues pruned to eliminate duplicates Z: 18 7.645 1.736 0.503 0.240 0.824 0.471 CB 1.166 12 residues pruned to eliminate duplicates Z: 7 3.434 1.538 0.601 0.321 0.667 0.667 CB 1.040 7 residues pruned to eliminate duplicates Z: 20 12.856 1.775 0.430 0.445 0.842 0.632 CB 1.460 20 residues pruned to eliminate duplicates Z: 7 5.738 1.793 0.032 0.637 0.833 0.667 CB 1.336 7 residues pruned to eliminate duplicates Z: 26 15.341 1.990 0.533 0.491 0.800 0.720 CB 1.268 26 residues pruned to eliminate duplicates Z: 15 9.952 1.708 0.402 0.375 0.857 0.500 N 1.481 15 residues pruned to eliminate duplicates Z: 18 14.653 2.022 0.861 0.488 0.941 0.824 CB 1.016 18 residues pruned to eliminate duplicates Z: 19 9.591 1.821 0.520 0.360 0.722 0.444 CB 1.315 19 residues pruned to eliminate duplicates Z: 24 15.098 1.894 0.596 0.440 0.826 0.609 CB 1.341 21 residues pruned to eliminate duplicates Z: 15 8.895 1.825 0.581 0.533 0.857 0.643 CB 0.931 15 residues pruned to eliminate duplicates Z: 15 10.526 1.717 0.780 0.565 0.857 0.714 CB 1.009 8 residues pruned to eliminate duplicates Z: 14 8.978 1.811 0.144 0.521 0.846 0.615 CA 1.391 14 residues pruned to eliminate duplicates Z: 13 6.533 1.792 0.249 0.310 0.833 0.500 CB 1.249 12 residues pruned to eliminate duplicates Z: 6 4.255 1.601 0.601 0.276 0.800 0.400 CB 1.195 6 residues pruned to eliminate duplicates Z: 13 6.805 1.730 0.287 0.445 0.917 0.417 CB 1.019 9 residues pruned to eliminate duplicates Z: 10 6.834 1.651 0.567 0.460 0.889 0.556 CA 1.032 Z: 8 6.501 1.587 0.674 0.561 0.857 0.714 CB 1.017 10 residues pruned to eliminate duplicates Z: 24 15.027 1.937 0.931 0.381 0.870 0.391 CB 1.094 24 residues pruned to eliminate duplicates Z: 12 12.887 2.002 0.514 0.669 0.818 0.727 CA 1.340 12 residues pruned to eliminate duplicates Z: 11 12.681 2.008 0.932 0.447 0.700 0.500 CB 1.559 10 residues pruned to eliminate duplicates Z: 18 8.202 1.691 0.737 0.290 0.706 0.353 CA 1.213 18 residues pruned to eliminate duplicates Z: 11 9.916 2.223 0.626 0.367 0.800 0.600 CB 1.251 10 residues pruned to eliminate duplicates Z: 15 8.134 2.094 0.512 0.304 0.714 0.500 CB 1.196 15 residues pruned to eliminate duplicates Z: 20 16.338 1.824 0.863 0.473 0.895 0.632 CB 1.266 20 residues pruned to eliminate duplicates Z: 11 14.463 2.087 0.725 0.586 0.900 0.700 CA 1.299 11 residues pruned to eliminate duplicates Z: 6 10.425 1.995 0.295 0.741 1.000 0.600 CA 1.455 6 residues pruned to eliminate duplicates Z: 7 4.134 1.633 0.351 0.383 0.833 0.667 CB 1.040 Z: 22 16.180 2.003 0.741 0.460 0.857 0.476 CB 1.230 22 residues pruned to eliminate duplicates Z: 15 8.366 2.067 0.189 0.313 0.714 0.643 CB 1.567 15 residues pruned to eliminate duplicates Z: 9 12.889 1.994 0.681 0.687 0.750 0.750 CA 1.527 9 residues pruned to eliminate duplicates Z: 15 12.470 1.908 0.523 0.504 0.929 0.500 CB 1.230 22 residues pruned to eliminate duplicates Z: 10 6.762 1.784 0.420 0.397 0.778 0.333 CA 1.275 10 residues pruned to eliminate duplicates Z: 8 4.865 1.705 0.548 0.367 0.714 0.429 N 1.125 8 residues pruned to eliminate duplicates Z: 16 10.864 1.983 0.631 0.404 0.800 0.533 CB 1.200 16 residues pruned to eliminate duplicates Z: 11 8.734 2.012 0.411 0.385 1.000 0.700 CA 1.098 11 residues pruned to eliminate duplicates Z: 9 8.354 1.772 0.595 0.392 1.000 0.625 CA 1.172 9 residues pruned to eliminate duplicates Z: 9 10.773 1.811 0.809 0.625 0.875 0.875 CA 1.181 9 residues pruned to eliminate duplicates Z: 6 6.477 1.698 0.291 0.588 1.000 0.600 CB 1.214 Z: 9 5.129 1.581 0.512 0.387 0.750 0.625 CB 1.139 Z: 28 12.258 1.827 0.363 0.359 0.815 0.444 CA 1.353 26 residues pruned to eliminate duplicates Z: 16 6.106 1.700 0.264 0.294 0.867 0.533 CB 1.065 16 residues pruned to eliminate duplicates Z: 12 5.233 1.823 0.241 0.336 0.727 0.545 CA 1.148 12 residues pruned to eliminate duplicates Z: 7 6.736 1.893 0.264 0.535 0.833 0.667 CA 1.332 Z: 14 14.326 2.036 0.885 0.487 0.846 0.615 CB 1.241 14 residues pruned to eliminate duplicates Z: 21 11.469 1.769 0.531 0.392 0.900 0.500 CB 1.179 29 residues pruned to eliminate duplicates Z: 8 3.600 1.623 0.350 0.224 0.714 0.429 O 1.201 8 residues pruned to eliminate duplicates Z: 12 6.955 2.122 0.230 0.257 0.727 0.364 CB 1.460 12 residues pruned to eliminate duplicates Z: 8 4.908 1.729 0.405 0.412 1.000 0.571 CB 0.838 8 residues pruned to eliminate duplicates Z: 10 8.807 1.778 0.555 0.432 0.889 0.667 CB 1.281 10 residues pruned to eliminate duplicates Z: 22 16.477 1.967 0.689 0.574 0.905 0.714 CB 1.114 22 residues pruned to eliminate duplicates Z: 11 10.028 1.988 0.545 0.552 0.900 0.800 CA 1.091 11 residues pruned to eliminate duplicates Z: 12 9.514 1.901 0.299 0.510 0.909 0.636 CA 1.265 12 residues pruned to eliminate duplicates Z: 15 6.827 1.867 0.316 0.382 0.786 0.500 CA 1.071 14 residues pruned to eliminate duplicates Z: 10 11.123 1.973 0.698 0.627 0.889 0.667 CA 1.105 10 residues pruned to eliminate duplicates Z: 11 5.417 1.850 0.365 0.269 0.600 0.500 CB 1.469 11 residues pruned to eliminate duplicates Z: 7 2.210 1.485 -0.020 0.247 0.833 0.667 CB 0.996 Z: 19 11.525 1.738 0.613 0.529 0.944 0.722 CB 0.996 Z: 10 6.736 1.965 0.727 0.582 0.667 0.444 CA 0.918 7 residues pruned to eliminate duplicates Z: 8 8.178 1.578 1.315 0.345 0.857 0.286 CA 1.168 7 residues pruned to eliminate duplicates Z: 9 4.567 1.586 0.283 0.357 0.875 0.375 CB 1.058 4 residues pruned to eliminate duplicates Z: 8 7.637 1.632 0.602 0.586 0.857 0.571 CB 1.186 Z: 14 7.176 1.641 0.499 0.449 0.846 0.692 CB 1.008 11 residues pruned to eliminate duplicates Z: 8 7.947 1.831 0.367 0.563 0.857 0.714 CA 1.317 8 residues pruned to eliminate duplicates Z: 6 2.439 1.421 -0.075 0.590 0.800 0.400 O 0.952 Z: 19 13.942 1.743 0.797 0.484 0.889 0.611 CA 1.200 7 residues pruned to eliminate duplicates Z: 20 13.701 1.932 0.476 0.488 0.895 0.789 CB 1.246 20 residues pruned to eliminate duplicates Z: 13 9.205 1.645 0.519 0.452 1.000 0.417 CB 1.117 13 residues pruned to eliminate duplicates Z: 31 9.273 1.778 0.475 0.292 0.733 0.367 CB 1.112 47 residues pruned to eliminate duplicates Z: 6 6.116 1.869 0.536 0.621 0.800 0.600 CB 1.063 6 residues pruned to eliminate duplicates Z: 10 4.078 1.665 0.255 0.436 0.667 0.444 CB 1.042 10 residues pruned to eliminate duplicates Z: 9 5.137 1.958 0.226 0.307 0.625 0.500 CA 1.501 9 residues pruned to eliminate duplicates Z: 12 8.613 1.690 0.644 0.462 0.909 0.364 CA 1.069 12 residues pruned to eliminate duplicates Z: 6 4.427 1.590 0.208 0.542 1.000 0.600 CA 0.989 6 residues pruned to eliminate duplicates Z: 22 10.896 1.636 0.419 0.391 1.000 0.571 CB 1.149 22 residues pruned to eliminate duplicates Z: 22 18.909 2.072 0.916 0.509 0.905 0.762 CB 1.139 22 residues pruned to eliminate duplicates Z: 19 15.189 1.849 0.819 0.507 0.889 0.667 CA 1.189 21 residues pruned to eliminate duplicates Z: 12 13.739 1.978 0.608 0.601 1.000 1.000 CA 1.183 12 residues pruned to eliminate duplicates Z: 18 13.086 1.981 0.493 0.549 0.941 0.647 CB 1.086 18 residues pruned to eliminate duplicates Z: 15 7.459 1.679 0.747 0.247 0.786 0.571 CB 1.159 15 residues pruned to eliminate duplicates 6 1.737 1.343 0.109 0.657 0.800 0.800 C 0.563 ? Z: 11 10.123 1.731 0.461 0.627 1.000 0.800 CB 1.123 Z: 6 4.480 1.663 0.079 0.531 1.000 0.600 CA 1.083 6 residues pruned to eliminate duplicates Z: 10 7.211 1.633 0.652 0.493 0.778 0.333 CB 1.153 8 residues pruned to eliminate duplicates Z: 27 9.022 1.878 0.130 0.353 0.808 0.500 CA 1.210 27 residues pruned to eliminate duplicates Z: 15 12.066 2.017 0.426 0.465 0.929 0.714 CB 1.252 15 residues pruned to eliminate duplicates Z: 10 7.206 1.649 0.476 0.542 0.778 0.556 CB 1.217 11 residues pruned to eliminate duplicates Z: 11 9.755 1.940 0.495 0.515 0.900 0.500 CA 1.164 11 residues pruned to eliminate duplicates 6 1.974 1.312 0.335 0.299 0.600 0.400 C 1.052 ? Z: 9 4.987 1.795 0.034 0.405 0.875 0.250 CA 1.199 9 residues pruned to eliminate duplicates Z: 12 5.355 1.756 0.200 0.299 0.727 0.455 CB 1.317 12 residues pruned to eliminate duplicates Z: 11 9.942 1.906 0.628 0.427 0.900 0.700 CB 1.214 11 residues pruned to eliminate duplicates Z: 11 5.620 1.561 0.579 0.512 0.800 0.700 CA 0.891 10 residues pruned to eliminate duplicates Z: 14 14.031 2.092 0.562 0.444 1.000 0.769 CA 1.261 15 residues pruned to eliminate duplicates Z: 12 5.759 1.766 0.604 0.446 0.727 0.455 CB 0.891 11 residues pruned to eliminate duplicates Z: 6 2.255 1.765 0.301 0.313 0.400 0.400 CA 1.351 6 residues pruned to eliminate duplicates Z: 8 5.248 1.780 0.292 0.567 0.857 0.714 CB 0.944 8 residues pruned to eliminate duplicates Z: 7 5.038 1.336 0.148 0.849 1.000 0.500 CA 0.995 7 residues pruned to eliminate duplicates Z: 11 8.243 1.858 0.329 0.376 1.000 0.600 CB 1.205 11 residues pruned to eliminate duplicates Z: 9 7.902 1.859 0.698 0.354 1.000 0.875 CB 1.037 9 residues pruned to eliminate duplicates Z: 30 13.977 1.968 0.468 0.391 0.897 0.517 CB 1.124 45 residues pruned to eliminate duplicates Z: 14 11.229 1.870 0.772 0.475 0.846 0.615 CB 1.140 14 residues pruned to eliminate duplicates Z: 9 7.459 1.883 0.309 0.538 0.750 0.500 CB 1.374 9 residues pruned to eliminate duplicates Z: 8 2.887 1.506 0.356 0.484 0.857 0.714 CB 0.633 Z: 21 9.497 1.792 0.548 0.373 0.700 0.550 CB 1.254 21 residues pruned to eliminate duplicates Z: 7 4.260 1.557 0.381 0.372 0.833 0.500 CA 1.113 7 residues pruned to eliminate duplicates Z: 9 3.781 1.589 0.355 0.596 0.875 0.625 CB 0.648 Z: 10 6.479 1.749 0.412 0.479 0.778 0.778 CA 1.148 10 residues pruned to eliminate duplicates Z: 7 4.368 1.667 0.214 0.581 1.000 0.833 CB 0.815 7 residues pruned to eliminate duplicates Z: 8 7.685 1.575 0.767 0.565 0.857 0.714 CB 1.143 8 residues pruned to eliminate duplicates Z: 8 10.226 1.814 0.851 0.548 0.857 0.714 CB 1.282 10 residues pruned to eliminate duplicates Z: 12 5.991 1.644 0.783 0.341 0.727 0.364 CB 1.007 10 residues pruned to eliminate duplicates 6 1.360 1.014 0.698 0.390 0.800 0.400 CB 0.496 ? Z: 11 11.481 1.993 0.591 0.586 0.800 0.700 CA 1.318 10 residues pruned to eliminate duplicates Z: 10 5.987 1.615 0.632 0.480 0.667 0.333 CB 1.159 10 residues pruned to eliminate duplicates Z: 14 8.570 1.783 0.415 0.365 0.923 0.769 CB 1.180 14 residues pruned to eliminate duplicates Z: 12 9.840 1.979 0.482 0.344 0.909 0.636 CA 1.319 12 residues pruned to eliminate duplicates Z: 28 12.995 1.974 0.468 0.319 0.889 0.667 CB 1.186 15 residues pruned to eliminate duplicates Z: 29 16.543 1.835 0.581 0.473 0.893 0.536 CB 1.241 32 residues pruned to eliminate duplicates 7 1.403 1.106 0.287 0.109 0.833 0.500 C 0.793 ? Z: 9 9.446 1.929 0.874 0.540 0.875 0.750 CB 1.015 9 residues pruned to eliminate duplicates Z: 18 11.351 1.944 0.368 0.493 0.882 0.765 CB 1.181 18 residues pruned to eliminate duplicates 6 1.793 1.299 0.663 0.387 0.600 0.400 CB 0.698 ? Z: 33 11.051 1.828 0.372 0.406 0.812 0.688 CB 1.058 17 residues pruned to eliminate duplicates 6 1.809 1.436 0.593 0.406 0.600 0.600 CB 0.651 ? Z: 22 19.175 1.980 0.741 0.552 0.952 0.714 CB 1.212 22 residues pruned to eliminate duplicates Z: 20 13.730 1.878 0.463 0.547 0.895 0.579 CB 1.224 20 residues pruned to eliminate duplicates Z: 19 15.982 1.797 0.774 0.517 1.000 0.611 CB 1.161 16 residues pruned to eliminate duplicates Z: 8 6.045 1.918 0.387 0.682 0.857 0.714 CA 0.848 8 residues pruned to eliminate duplicates Z: 13 10.799 1.892 0.618 0.377 0.833 0.500 CA 1.394 13 residues pruned to eliminate duplicates Z: 6 4.285 1.626 0.628 0.327 0.800 0.400 CA 1.094 6 residues pruned to eliminate duplicates Z: 12 4.773 1.587 0.292 0.340 0.636 0.545 CA 1.313 10 residues pruned to eliminate duplicates Z: 16 10.387 1.737 0.509 0.553 0.867 0.600 CB 1.121 16 residues pruned to eliminate duplicates Z: 8 5.354 1.591 0.200 0.475 0.857 0.429 CB 1.269 Z: 9 4.479 1.673 0.671 0.306 0.625 0.500 CB 1.124 9 residues pruned to eliminate duplicates Z: 21 17.771 1.921 0.705 0.508 0.950 0.700 CB 1.266 21 residues pruned to eliminate duplicates Z: 7 4.446 1.770 0.256 0.405 0.667 0.500 CB 1.353 Z: 7 4.736 1.673 0.301 0.519 1.000 0.500 CB 0.872 Z: 10 11.982 1.905 0.740 0.760 0.889 0.778 CB 1.075 19 residues pruned to eliminate duplicates Z: 13 14.794 2.054 0.522 0.613 0.833 0.583 CA 1.473 13 residues pruned to eliminate duplicates Z: 7 2.330 1.498 0.464 0.251 0.500 0.333 CA 1.155 Z: 16 10.020 1.620 0.375 0.464 1.000 0.533 CB 1.204 14 residues pruned to eliminate duplicates Z: 7 5.883 1.816 1.056 0.627 1.000 1.000 CB 0.571 7 residues pruned to eliminate duplicates Z: 40 18.731 1.925 0.570 0.412 0.897 0.564 CB 1.214 42 residues pruned to eliminate duplicates Z: 6 2.156 1.307 0.333 0.647 1.000 0.800 CB 0.483 6 residues pruned to eliminate duplicates Z: 12 2.651 1.343 -0.018 0.298 0.727 0.455 CB 1.045 Z: 32 21.753 1.848 0.701 0.541 0.935 0.677 CB 1.277 32 residues pruned to eliminate duplicates Z: 6 5.630 1.787 0.487 0.599 0.800 0.800 CA 1.078 6 residues pruned to eliminate duplicates Z: 19 12.663 1.851 0.413 0.484 0.889 0.611 CB 1.305 19 residues pruned to eliminate duplicates Z: 20 11.462 1.713 0.833 0.475 0.895 0.526 CB 0.960 20 residues pruned to eliminate duplicates 6 1.218 1.252 0.120 0.454 0.800 0.400 CB 0.509 ? Z: 6 4.000 1.454 0.975 0.274 1.000 0.600 CB 0.805 Z: 6 5.320 1.732 0.506 0.216 0.800 0.200 N 1.593 Z: 7 5.836 1.825 0.611 0.660 0.833 0.833 CB 0.838 9 residues pruned to eliminate duplicates Z: 27 20.450 2.012 0.535 0.476 0.846 0.615 CA 1.572 29 residues pruned to eliminate duplicates Z: 8 4.730 1.229 1.109 0.643 0.714 0.714 CB 0.844 Z: 11 12.173 1.932 0.549 0.646 0.800 0.700 CA 1.403 13 residues pruned to eliminate duplicates 8 1.630 1.421 0.406 0.234 0.571 0.286 CB 0.735 ? Z: 14 11.900 1.751 0.715 0.449 0.923 0.615 CA 1.255 14 residues pruned to eliminate duplicates Z: 6 8.021 1.667 0.907 0.556 0.800 0.800 CA 1.336 5 residues pruned to eliminate duplicates Z: 10 3.863 1.592 0.495 0.348 0.778 0.444 CB 0.820 10 residues pruned to eliminate duplicates Z: 6 2.924 1.590 0.389 0.299 0.600 0.400 CB 1.235 Z: 13 5.815 1.525 0.331 0.275 1.000 0.750 CB 1.068 Z: 21 10.752 1.882 0.346 0.380 0.950 0.650 CA 1.135 21 residues pruned to eliminate duplicates Z: 7 2.189 1.245 -0.094 0.490 1.000 0.667 CB 0.800 Z: 8 8.436 1.748 1.012 0.496 0.857 0.571 CA 1.063 8 residues pruned to eliminate duplicates Z: 17 4.638 1.550 0.368 0.297 0.750 0.562 CB 0.915 17 residues pruned to eliminate duplicates 6 1.304 1.207 0.306 0.100 0.600 0.600 O 1.028 ? Z: 11 4.476 1.418 0.587 0.321 0.700 0.500 N 1.094 Z: 17 8.624 1.721 0.360 0.417 0.812 0.500 CA 1.236 17 residues pruned to eliminate duplicates Z: 10 8.890 1.741 0.974 0.372 0.889 0.556 CB 1.113 10 residues pruned to eliminate duplicates Z: 6 4.603 1.526 0.725 0.367 0.800 0.400 CB 1.127 Z: 6 7.235 1.926 0.716 0.609 1.000 0.800 CA 0.882 Z: 10 4.945 1.503 0.385 0.449 1.000 0.444 CB 0.834 10 residues pruned to eliminate duplicates Z: 16 14.347 1.848 0.762 0.558 0.933 0.667 CB 1.151 16 residues pruned to eliminate duplicates Z: 20 9.834 1.649 0.482 0.423 0.895 0.526 CB 1.118 20 residues pruned to eliminate duplicates Z: 23 15.276 1.964 0.576 0.436 0.955 0.591 CB 1.178 23 residues pruned to eliminate duplicates Z: 7 3.031 1.579 0.461 0.328 0.667 0.667 CA 0.971 7 residues pruned to eliminate duplicates Z: 7 4.846 1.513 0.288 0.611 0.833 0.833 CA 1.097 Z: 8 6.906 1.775 0.329 0.569 0.857 0.571 CB 1.208 9 residues pruned to eliminate duplicates Z: 6 3.073 1.387 0.574 0.346 1.000 0.800 CB 0.744 Z: 7 3.689 1.359 0.713 0.425 0.667 0.333 O 1.049 Z: 11 3.942 1.562 0.140 0.292 0.900 0.800 CB 0.982 11 residues pruned to eliminate duplicates Z: 11 5.930 1.803 0.190 0.439 0.700 0.700 CA 1.330 11 residues pruned to eliminate duplicates Z: 10 2.081 1.406 0.404 0.394 0.889 0.444 CB 0.442 10 residues pruned to eliminate duplicates Z: 9 18.650 2.046 1.282 0.691 0.875 0.875 CB 1.355 9 residues pruned to eliminate duplicates Z: 22 10.182 1.785 0.429 0.371 0.857 0.476 CB 1.167 22 residues pruned to eliminate duplicates Z: 10 7.724 1.729 0.707 0.640 0.778 0.667 CB 0.984 10 residues pruned to eliminate duplicates Z: 21 11.188 1.864 0.566 0.372 0.850 0.550 CB 1.157 21 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds 6 1.322 1.522 0.366 0.146 0.600 0.200 CA 0.734 ? Z: 7 6.518 1.662 0.531 0.473 0.833 0.167 C 1.290 7 residues pruned to eliminate duplicates Z: 18 10.034 2.040 0.611 0.315 0.765 0.647 CB 1.188 18 residues pruned to eliminate duplicates Z: 22 13.956 2.024 0.534 0.342 0.810 0.476 CB 1.439 22 residues pruned to eliminate duplicates Z: 16 10.825 2.026 0.564 0.398 0.867 0.800 CB 1.133 16 residues pruned to eliminate duplicates Z: 14 9.011 1.980 0.225 0.414 0.846 0.615 CB 1.333 14 residues pruned to eliminate duplicates Z: 16 11.985 1.945 0.504 0.472 0.867 0.667 CB 1.256 16 residues pruned to eliminate duplicates Z: 19 12.265 2.009 0.620 0.443 0.778 0.611 CB 1.211 19 residues pruned to eliminate duplicates Z: 15 13.136 2.101 0.474 0.437 1.000 0.786 CB 1.210 15 residues pruned to eliminate duplicates Z: 27 19.253 2.030 0.619 0.552 0.808 0.692 CB 1.352 27 residues pruned to eliminate duplicates Z: 7 3.008 1.382 0.183 0.412 0.833 0.667 CA 0.988 7 residues pruned to eliminate duplicates Z: 16 7.835 1.838 0.276 0.417 0.867 0.733 CB 1.085 16 residues pruned to eliminate duplicates Z: 17 10.877 2.028 0.633 0.423 0.750 0.625 CB 1.186 17 residues pruned to eliminate duplicates Z: 46 18.129 1.935 0.567 0.444 0.867 0.689 CB 1.089 35 residues pruned to eliminate duplicates Z: 6 6.405 1.782 0.689 0.389 1.000 1.000 CA 1.070 6 residues pruned to eliminate duplicates Z: 18 13.797 2.080 0.456 0.419 0.882 0.647 CB 1.362 18 residues pruned to eliminate duplicates Z: 20 17.151 2.029 0.778 0.459 0.895 0.632 CB 1.271 20 residues pruned to eliminate duplicates Z: 6 2.260 1.693 0.017 0.301 0.800 0.400 CA 0.916 Z: 6 6.935 1.591 0.762 0.462 1.000 0.800 CA 1.150 6 residues pruned to eliminate duplicates Z: 20 16.027 1.975 0.645 0.505 0.895 0.579 CB 1.259 20 residues pruned to eliminate duplicates Z: 21 12.294 1.938 0.394 0.379 0.850 0.500 CB 1.363 21 residues pruned to eliminate duplicates Z: 11 6.921 1.878 0.028 0.556 0.900 0.700 CB 1.193 Z: 6 4.756 1.635 0.432 0.451 1.000 0.800 CA 0.955 6 residues pruned to eliminate duplicates Z: 13 13.067 2.043 0.684 0.398 1.000 0.500 CA 1.221 13 residues pruned to eliminate duplicates Z: 17 11.755 2.026 0.397 0.362 0.938 0.750 CA 1.285 17 residues pruned to eliminate duplicates Z: 18 9.094 1.902 0.454 0.283 0.824 0.412 CA 1.237 18 residues pruned to eliminate duplicates Z: 26 14.206 1.881 0.500 0.400 0.920 0.560 CA 1.217 26 residues pruned to eliminate duplicates Z: 25 15.350 1.949 0.397 0.451 0.917 0.583 CA 1.320 25 residues pruned to eliminate duplicates Z: 26 12.896 1.894 0.599 0.371 0.840 0.440 CA 1.165 24 residues pruned to eliminate duplicates Z: 22 11.545 2.031 0.320 0.358 0.857 0.476 CA 1.278 24 residues pruned to eliminate duplicates Z: 23 15.819 1.977 0.708 0.375 0.864 0.455 CA 1.322 23 residues pruned to eliminate duplicates Z: 15 9.433 1.736 0.645 0.474 0.786 0.571 CA 1.154 15 residues pruned to eliminate duplicates Z: 20 9.671 1.691 0.337 0.474 0.842 0.526 CA 1.196 20 residues pruned to eliminate duplicates Z: 9 9.439 1.925 0.489 0.482 0.875 0.625 CB 1.355 9 residues pruned to eliminate duplicates Z: 9 6.763 1.863 0.268 0.513 0.750 0.375 CA 1.332 9 residues pruned to eliminate duplicates Z: 9 11.993 1.936 0.554 0.622 0.875 0.500 CA 1.436 9 residues pruned to eliminate duplicates Z: 7 4.595 1.823 0.188 0.431 1.000 0.500 CA 0.930 7 residues pruned to eliminate duplicates Z: 8 5.335 1.644 0.462 0.570 0.714 0.571 CA 1.097 8 residues pruned to eliminate duplicates Z: 13 3.712 1.821 0.119 0.277 0.750 0.500 CB 0.903 12 residues pruned to eliminate duplicates Z: 6 3.458 1.177 1.096 0.352 1.000 0.600 C 0.736 5 residues pruned to eliminate duplicates Z: 7 4.793 1.687 0.301 0.347 1.000 0.333 CA 1.052 8 residues pruned to eliminate duplicates Z: 6 3.182 1.660 0.619 0.301 0.600 0.400 CA 1.102 6 residues pruned to eliminate duplicates Z: 12 15.953 2.008 0.723 0.616 0.818 0.727 CA 1.523 12 residues pruned to eliminate duplicates Z: 6 4.678 1.697 0.681 0.429 0.800 0.800 CA 0.987 6 residues pruned to eliminate duplicates Z: 21 16.550 1.959 0.809 0.525 0.900 0.600 CB 1.132 21 residues pruned to eliminate duplicates Z: 30 18.585 1.819 0.675 0.468 0.897 0.552 CA 1.304 24 residues pruned to eliminate duplicates Z: 6 5.462 1.554 0.858 0.488 0.800 0.400 CA 1.070 6 residues pruned to eliminate duplicates Z: 18 17.564 2.110 0.665 0.395 0.941 0.647 CB 1.440 18 residues pruned to eliminate duplicates Z: 6 3.267 1.467 0.125 0.477 1.000 1.000 CA 0.906 6 residues pruned to eliminate duplicates Z: 13 9.166 1.936 0.625 0.346 0.833 0.583 CB 1.193 13 residues pruned to eliminate duplicates Z: 25 14.849 1.900 0.660 0.469 0.833 0.542 CB 1.190 25 residues pruned to eliminate duplicates Z: 14 9.192 1.859 0.584 0.356 0.846 0.462 CB 1.196 14 residues pruned to eliminate duplicates Z: 15 10.312 1.811 0.604 0.410 0.857 0.500 CB 1.217 15 residues pruned to eliminate duplicates Z: 13 6.341 1.778 0.705 0.178 0.667 0.417 CB 1.336 13 residues pruned to eliminate duplicates Z: 14 11.649 1.984 0.563 0.410 0.692 0.538 CB 1.654 14 residues pruned to eliminate duplicates Z: 12 14.074 2.070 0.427 0.476 0.909 0.636 CA 1.618 12 residues pruned to eliminate duplicates Z: 15 10.747 1.861 0.449 0.404 0.786 0.571 CA 1.500 15 residues pruned to eliminate duplicates Z: 14 14.078 1.907 0.669 0.467 0.846 0.538 CB 1.500 14 residues pruned to eliminate duplicates Z: 17 11.015 1.857 0.392 0.354 0.875 0.562 CA 1.426 17 residues pruned to eliminate duplicates Z: 15 8.989 1.910 0.471 0.387 0.643 0.429 CA 1.498 15 residues pruned to eliminate duplicates Z: 17 9.665 1.853 0.371 0.367 0.812 0.562 CB 1.350 17 residues pruned to eliminate duplicates Z: 11 5.847 1.808 0.313 0.325 0.800 0.300 CB 1.180 11 residues pruned to eliminate duplicates Z: 14 10.774 1.967 0.514 0.392 0.769 0.538 CA 1.462 14 residues pruned to eliminate duplicates Z: 18 13.845 1.878 0.704 0.414 0.824 0.471 CA 1.393 13 residues pruned to eliminate duplicates Z: 7 5.992 1.523 0.860 0.500 0.833 0.667 CA 1.036 Z: 6 6.711 1.725 1.096 0.434 1.000 0.800 CA 0.889 Z: 6 9.292 1.798 1.058 0.664 1.000 0.600 CB 0.965 4 residues pruned to eliminate duplicates Z: 7 10.995 1.980 0.409 0.554 1.000 0.500 CA 1.526 6 residues pruned to eliminate duplicates Z: 7 3.090 1.665 0.019 0.183 0.833 0.333 CB 1.307 7 residues pruned to eliminate duplicates Z: 22 19.243 2.092 0.807 0.423 0.952 0.619 CB 1.263 22 residues pruned to eliminate duplicates Z: 25 13.631 1.961 0.630 0.346 0.875 0.583 CB 1.175 25 residues pruned to eliminate duplicates Z: 21 20.498 2.104 0.834 0.486 0.900 0.750 CB 1.339 21 residues pruned to eliminate duplicates Z: 20 19.913 2.129 0.825 0.545 0.895 0.789 CB 1.258 20 residues pruned to eliminate duplicates Z: 21 20.475 2.143 0.694 0.452 1.000 0.600 CB 1.324 21 residues pruned to eliminate duplicates Z: 22 16.804 2.065 0.729 0.452 0.857 0.667 CB 1.258 22 residues pruned to eliminate duplicates Z: 21 15.759 2.097 0.516 0.448 0.950 0.700 CB 1.231 21 residues pruned to eliminate duplicates Z: 26 21.697 1.976 0.807 0.497 0.880 0.640 CB 1.386 50 residues pruned to eliminate duplicates Z: 6 8.252 1.880 1.110 0.280 0.800 0.600 CA 1.491 6 residues pruned to eliminate duplicates Z: 24 14.395 1.938 0.652 0.480 0.870 0.609 CB 1.101 24 residues pruned to eliminate duplicates Z: 21 20.368 2.111 0.815 0.555 0.900 0.750 CB 1.253 21 residues pruned to eliminate duplicates Z: 21 17.705 2.077 0.642 0.503 0.900 0.750 CB 1.286 21 residues pruned to eliminate duplicates Z: 22 18.764 2.058 0.780 0.478 0.905 0.714 CB 1.263 22 residues pruned to eliminate duplicates Z: 20 20.267 2.141 0.832 0.512 0.895 0.579 CB 1.309 20 residues pruned to eliminate duplicates Z: 22 19.160 2.041 0.851 0.466 0.905 0.571 CB 1.267 22 residues pruned to eliminate duplicates Z: 6 6.095 1.576 0.634 0.342 1.000 0.600 C 1.257 6 residues pruned to eliminate duplicates Z: 16 7.585 1.713 0.526 0.373 0.867 0.533 CB 0.990 16 residues pruned to eliminate duplicates Z: 20 10.846 1.785 0.543 0.423 0.789 0.579 CB 1.240 20 residues pruned to eliminate duplicates Z: 12 8.663 1.657 0.723 0.483 0.909 0.636 CB 1.024 12 residues pruned to eliminate duplicates Z: 11 8.526 1.802 0.705 0.349 0.900 0.600 CA 1.148 11 residues pruned to eliminate duplicates Z: 10 8.391 1.710 0.879 0.287 0.889 0.333 CA 1.245 10 residues pruned to eliminate duplicates Z: 18 13.827 1.762 0.736 0.457 0.941 0.529 CA 1.218 18 residues pruned to eliminate duplicates Z: 20 14.273 1.747 0.656 0.544 0.947 0.526 CB 1.145 20 residues pruned to eliminate duplicates Z: 20 13.483 1.748 0.820 0.571 0.842 0.632 CB 1.078 19 residues pruned to eliminate duplicates Z: 6 2.469 1.518 0.497 0.340 0.800 0.600 CB 0.723 6 residues pruned to eliminate duplicates Z: 17 7.406 1.637 0.508 0.448 0.750 0.625 CA 1.055 17 residues pruned to eliminate duplicates Z: 7 10.062 1.774 0.785 0.599 0.833 0.667 CA 1.416 7 residues pruned to eliminate duplicates Z: 10 6.267 1.622 0.713 0.518 0.889 0.556 CB 0.831 10 residues pruned to eliminate duplicates Z: 9 8.360 1.790 0.542 0.551 1.000 0.625 CB 1.019 9 residues pruned to eliminate duplicates Z: 10 6.473 1.661 0.391 0.390 0.889 0.333 CB 1.181 10 residues pruned to eliminate duplicates Z: 13 6.635 1.708 0.611 0.311 0.917 0.333 CB 0.937 13 residues pruned to eliminate duplicates Z: 10 6.776 1.810 0.472 0.354 1.000 0.333 CB 0.993 10 residues pruned to eliminate duplicates Z: 22 11.633 1.758 0.320 0.547 0.857 0.619 CB 1.219 22 residues pruned to eliminate duplicates Z: 16 7.069 1.667 0.348 0.451 0.800 0.533 CA 1.067 16 residues pruned to eliminate duplicates Z: 32 9.549 1.597 0.481 0.387 0.774 0.323 CB 1.057 43 residues pruned to eliminate duplicates Z: 6 2.190 1.396 0.726 0.293 0.800 0.400 CB 0.640 6 residues pruned to eliminate duplicates Z: 32 20.759 1.895 0.533 0.506 0.935 0.516 CA 1.363 32 residues pruned to eliminate duplicates Z: 19 12.559 1.795 0.558 0.519 0.889 0.611 CB 1.168 19 residues pruned to eliminate duplicates Z: 20 15.500 1.885 0.453 0.537 0.895 0.526 CA 1.400 20 residues pruned to eliminate duplicates Z: 30 18.365 1.817 0.563 0.485 0.966 0.724 CA 1.263 30 residues pruned to eliminate duplicates Z: 14 14.752 1.788 0.812 0.487 0.923 0.692 CB 1.385 14 residues pruned to eliminate duplicates Z: 20 12.634 1.767 0.590 0.449 0.947 0.526 CB 1.148 20 residues pruned to eliminate duplicates Z: 15 14.867 1.876 0.828 0.415 0.929 0.429 CB 1.363 15 residues pruned to eliminate duplicates Z: 30 22.506 1.907 0.689 0.516 0.966 0.517 CA 1.323 36 residues pruned to eliminate duplicates Z: 6 5.061 1.587 0.834 0.391 1.000 0.600 CB 0.873 6 residues pruned to eliminate duplicates Z: 14 11.210 1.813 0.566 0.426 1.000 0.462 CB 1.183 14 residues pruned to eliminate duplicates Z: 25 20.157 1.932 0.783 0.415 0.917 0.542 CB 1.425 25 residues pruned to eliminate duplicates Z: 30 18.815 1.863 0.586 0.476 0.966 0.586 CB 1.255 30 residues pruned to eliminate duplicates Z: 31 20.169 1.885 0.762 0.465 0.933 0.567 CB 1.231 31 residues pruned to eliminate duplicates Z: 25 12.435 1.896 0.611 0.391 0.875 0.500 CB 1.066 20 residues pruned to eliminate duplicates Z: 6 3.337 1.740 0.542 0.343 1.000 0.200 CB 0.660 5 residues pruned to eliminate duplicates Z: 6 2.183 1.402 0.582 0.433 1.000 0.600 CB 0.472 6 residues pruned to eliminate duplicates Z: 7 7.751 2.012 0.501 0.446 0.833 0.500 CB 1.329 7 residues pruned to eliminate duplicates Z: 8 9.054 1.851 0.528 0.533 0.857 0.429 CA 1.367 8 residues pruned to eliminate duplicates Z: 7 10.487 1.885 0.636 0.613 0.833 0.667 CA 1.497 7 residues pruned to eliminate duplicates Z: 16 16.851 2.226 0.495 0.475 0.933 0.400 CB 1.436 33 residues pruned to eliminate duplicates Z: 19 14.052 2.024 0.779 0.521 0.778 0.556 CB 1.158 19 residues pruned to eliminate duplicates Z: 17 20.698 2.189 0.837 0.549 0.875 0.625 CB 1.401 17 residues pruned to eliminate duplicates Z: 18 18.853 2.081 0.788 0.488 0.882 0.471 CB 1.409 18 residues pruned to eliminate duplicates Z: 18 15.365 2.133 0.612 0.540 0.882 0.588 CB 1.182 18 residues pruned to eliminate duplicates Z: 19 17.639 2.067 0.674 0.526 0.944 0.611 CB 1.240 19 residues pruned to eliminate duplicates Z: 17 20.671 2.150 0.902 0.598 1.000 0.812 CB 1.151 17 residues pruned to eliminate duplicates Z: 17 17.295 2.140 0.680 0.431 0.938 0.438 CB 1.378 17 residues pruned to eliminate duplicates Z: 12 19.609 2.155 1.168 0.501 0.909 0.636 CB 1.391 12 residues pruned to eliminate duplicates Z: 19 16.013 2.087 0.615 0.465 0.833 0.556 CB 1.392 19 residues pruned to eliminate duplicates Z: 15 12.966 1.931 0.859 0.450 0.786 0.500 CB 1.293 15 residues pruned to eliminate duplicates Z: 15 7.968 1.986 0.839 0.176 0.714 0.357 CB 1.207 15 residues pruned to eliminate duplicates Z: 12 10.514 2.018 0.846 0.256 0.818 0.455 CB 1.375 12 residues pruned to eliminate duplicates Z: 7 9.516 2.062 0.880 0.407 0.833 0.500 CB 1.325 7 residues pruned to eliminate duplicates Z: 11 7.548 1.936 0.666 0.283 0.800 0.700 CB 1.181 11 residues pruned to eliminate duplicates Z: 23 16.739 2.015 0.811 0.414 0.864 0.500 CB 1.239 23 residues pruned to eliminate duplicates Z: 21 17.618 1.962 0.936 0.479 0.850 0.600 CB 1.246 21 residues pruned to eliminate duplicates Z: 18 7.911 1.806 0.646 0.310 0.706 0.471 CB 1.129 18 residues pruned to eliminate duplicates Z: 15 8.715 1.815 0.488 0.416 0.714 0.500 CB 1.318 15 residues pruned to eliminate duplicates Z: 18 10.047 1.863 0.622 0.331 0.765 0.529 CB 1.269 18 residues pruned to eliminate duplicates Z: 17 9.504 1.803 0.439 0.340 0.812 0.438 CB 1.342 17 residues pruned to eliminate duplicates Z: 12 4.096 1.604 0.717 0.207 0.727 0.364 CB 0.872 12 residues pruned to eliminate duplicates Z: 9 4.812 1.635 0.469 0.406 0.875 0.625 CB 0.894 9 residues pruned to eliminate duplicates Z: 21 11.773 1.821 0.578 0.416 0.750 0.500 CA 1.333 21 residues pruned to eliminate duplicates Z: 17 8.539 1.811 0.601 0.340 0.750 0.438 CB 1.168 17 residues pruned to eliminate duplicates Z: 25 11.591 1.758 0.572 0.350 0.792 0.417 CB 1.272 24 residues pruned to eliminate duplicates Z: 6 2.472 1.430 0.829 0.447 1.000 0.600 CA 0.447 Z: 6 3.885 1.687 0.192 0.432 0.800 0.400 CB 1.159 6 residues pruned to eliminate duplicates Z: 17 9.255 1.800 0.462 0.395 0.750 0.312 CA 1.310 17 residues pruned to eliminate duplicates 240 residues left after pruning, divided into chains as follows: A: 7 B: 32 C: 22 D: 9 E: 10 F: 18 G: 48 H: 55 I: 39 CC for partial structure against native data = 29.00 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.341, Connect. = 0.642 for dens.mod. cycle 1 = 0.320, Contrast = 0.391, Connect. = 0.666 for dens.mod. cycle 2 = 0.321, Contrast = 0.485, Connect. = 0.733 for dens.mod. cycle 3 = 0.321, Contrast = 0.482, Connect. = 0.734 for dens.mod. cycle 4 = 0.321, Contrast = 0.490, Connect. = 0.737 for dens.mod. cycle 5 = 0.321, Contrast = 0.491, Connect. = 0.738 for dens.mod. cycle 6 = 0.321, Contrast = 0.495, Connect. = 0.740 for dens.mod. cycle 7 = 0.321, Contrast = 0.497, Connect. = 0.741 for dens.mod. cycle 8 = 0.321, Contrast = 0.499, Connect. = 0.743 for dens.mod. cycle 9 = 0.321, Contrast = 0.500, Connect. = 0.744 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.79 - 3.03 - 2.66 - 2.42 - 2.26 - 2.13 - 2.02 - 1.94 - 1.87 - 1.81 0.755 0.727 0.673 0.660 0.655 0.638 0.627 0.590 0.562 0.541 0.948 0.917 0.886 0.865 0.865 0.847 0.832 0.819 0.791 0.752 N 2768 2775 2750 2830 2646 2779 2998 2644 2687 2657 Estimated mean FOM = 0.644 Pseudo-free CC = 64.14 % Best trace (cycle 1 with CC 37.34%) was saved as ./2fqp-1.8-parrot-mrncs/2fqp-1.8-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 2.0 - FFTs and peak-searches 10.6 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 1602.6 - Tripeptide search 2778.5 - Chain tracing 0.0 - NCS analysis 9.9 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 20:35:56 Total time: 4404.35 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 73.74 Used memory is bytes: 9579224