null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 20:09:55 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: ./2o1q-2.0-parrot-mrncs/2o1q-2.0-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2o1q-2.0-parrot-mrncs/2o1q-2.0-parrot-mrncs.ins Phases from ./2o1q-2.0-parrot-mrncs/2o1q-2.0-parrot-mrncs.phi Native data from ./2o1q-2.0-parrot-mrncs/2o1q-2.0-parrot-mrncs.hkl Listing output to ./2o1q-2.0-parrot-mrncs/2o1q-2.0-parrot-mrncs.lst Phases output to ./2o1q-2.0-parrot-mrncs/2o1q-2.0-parrot-mrncs.phs Poly-Ala trace output to ./2o1q-2.0-parrot-mrncs/2o1q-2.0-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 41 21 2 Allowed origin shift code: 9 18257 Reflections read from file ./2o1q-2.0-parrot-mrncs/2o1q-2.0-parrot-mrncs.phi 18257 Reflections read from file ./2o1q-2.0-parrot-mrncs/2o1q-2.0-parrot-mrncs.hkl 18257 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by 0.000023h^2 +0.000023k^2 +0.000006l^2 +0.000000kl +0.000000hl +0.000000hk 10 Reflections with d > 2.200 and 0 in range 2.200 > d > 2.000 added Density sharpening factor set to 0.75 Fourier grid = 128 x 128 x 26 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.756 = 0.300, Contrast = 0.266, Connect. = 0.682 for dens.mod. cycle 1 = 0.300, Contrast = 0.333, Connect. = 0.702 for dens.mod. cycle 2 = 0.300, Contrast = 0.415, Connect. = 0.734 for dens.mod. cycle 3 = 0.300, Contrast = 0.445, Connect. = 0.742 for dens.mod. cycle 4 = 0.300, Contrast = 0.462, Connect. = 0.748 for dens.mod. cycle 5 = 0.300, Contrast = 0.473, Connect. = 0.751 for dens.mod. cycle 6 = 0.300, Contrast = 0.482, Connect. = 0.753 for dens.mod. cycle 7 = 0.300, Contrast = 0.488, Connect. = 0.755 for dens.mod. cycle 8 = 0.300, Contrast = 0.493, Connect. = 0.755 for dens.mod. cycle 9 = 0.300, Contrast = 0.497, Connect. = 0.757 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1250 peaks > 0.5 sigma used to seed fragment search Space for about 280 unique residues taking solvent into account 279 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 27 18.125 1.849 0.511 0.599 0.962 0.615 CB 1.204 B: 10 15.995 1.803 0.877 0.898 0.889 0.778 CA 1.268 C: 10 18.580 1.844 0.792 0.892 1.000 0.889 CA 1.347 10 residues pruned to eliminate duplicates D: 10 17.229 1.941 0.960 0.810 0.889 0.778 CA 1.296 E: 14 9.781 1.805 0.694 0.392 0.769 0.538 CB 1.293 F: 9 14.050 1.935 1.079 0.549 0.875 0.625 CB 1.345 G: 45 20.157 1.839 0.723 0.442 0.886 0.614 CB 1.149 H: 19 12.919 1.915 0.457 0.483 0.833 0.556 CB 1.331 13 residues pruned to eliminate duplicates I: 11 16.035 1.765 0.973 0.896 0.900 0.600 CB 1.159 11 residues pruned to eliminate duplicates J: 10 20.055 1.882 1.013 0.892 1.000 0.778 CB 1.267 9 residues pruned to eliminate duplicates K: 8 9.854 1.914 0.067 0.888 1.000 0.857 CA 1.314 8 residues pruned to eliminate duplicates L: 10 19.127 1.861 0.859 0.905 1.000 0.778 CA 1.311 10 residues pruned to eliminate duplicates M: 13 9.590 1.677 0.476 0.437 0.917 0.750 CB 1.303 12 residues pruned to eliminate duplicates N: 9 17.782 1.997 0.976 0.908 1.000 1.000 CB 1.131 9 residues pruned to eliminate duplicates O: 6 9.704 1.767 1.166 0.626 0.800 0.800 CB 1.259 6 residues pruned to eliminate duplicates P: 21 11.194 1.864 0.626 0.327 0.850 0.500 CB 1.175 21 residues pruned to eliminate duplicates Q: 26 18.386 1.944 0.715 0.387 0.960 0.600 CB 1.295 R: 11 15.073 1.926 0.483 0.768 1.000 0.700 CA 1.316 12 residues pruned to eliminate duplicates S: 27 14.198 1.791 0.368 0.569 0.885 0.654 CB 1.202 T: 17 7.371 1.525 0.481 0.375 0.875 0.500 CB 1.066 U: 22 15.527 1.868 0.878 0.408 0.952 0.667 CB 1.117 22 residues pruned to eliminate duplicates V: 23 17.128 1.926 0.734 0.411 0.909 0.500 CA 1.320 11 residues pruned to eliminate duplicates W: 44 18.162 1.851 0.537 0.382 0.907 0.512 CB 1.217 44 residues pruned to eliminate duplicates X: 32 14.599 1.731 0.441 0.597 0.871 0.677 CB 1.101 27 residues pruned to eliminate duplicates Y: 50 22.114 1.879 0.564 0.485 0.878 0.653 CB 1.244 49 residues pruned to eliminate duplicates Z: 14 7.388 1.682 0.603 0.310 0.769 0.538 CB 1.220 14 residues pruned to eliminate duplicates Z: 6 5.107 1.650 0.239 0.603 0.800 0.600 CA 1.267 6 residues pruned to eliminate duplicates Z: 12 12.639 1.877 0.517 0.691 0.909 0.636 CB 1.236 12 residues pruned to eliminate duplicates Z: 12 12.062 1.843 0.471 0.662 1.000 0.545 CB 1.154 11 residues pruned to eliminate duplicates Z: 22 13.705 1.778 0.394 0.636 0.905 0.476 CA 1.174 22 residues pruned to eliminate duplicates Z: 25 17.409 1.851 0.415 0.593 0.917 0.625 CA 1.355 25 residues pruned to eliminate duplicates Z: 29 15.870 1.828 0.651 0.363 0.893 0.571 CB 1.290 29 residues pruned to eliminate duplicates Z: 10 19.151 1.967 1.008 0.920 0.889 0.778 CB 1.281 10 residues pruned to eliminate duplicates Z: 30 13.799 1.855 0.613 0.398 0.828 0.621 CB 1.153 30 residues pruned to eliminate duplicates Z: 17 9.961 1.802 0.494 0.434 0.812 0.562 CB 1.220 15 residues pruned to eliminate duplicates Z: 16 11.301 1.819 0.814 0.621 0.800 0.467 CB 0.986 11 residues pruned to eliminate duplicates Z: 13 9.296 1.733 0.237 0.639 0.917 0.500 CA 1.199 13 residues pruned to eliminate duplicates Z: 12 9.111 1.608 0.617 0.403 0.909 0.818 CB 1.288 12 residues pruned to eliminate duplicates Z: 21 14.089 1.822 0.778 0.432 0.900 0.600 CB 1.160 21 residues pruned to eliminate duplicates Z: 27 14.182 1.731 0.399 0.621 0.923 0.654 CB 1.109 26 residues pruned to eliminate duplicates Z: 17 15.661 1.872 0.648 0.600 0.938 0.750 CA 1.231 17 residues pruned to eliminate duplicates Z: 49 21.849 1.936 0.696 0.415 0.917 0.604 CB 1.145 48 residues pruned to eliminate duplicates Z: 23 15.676 1.860 0.562 0.449 0.909 0.500 CA 1.334 26 residues pruned to eliminate duplicates Z: 9 17.552 1.901 0.841 0.887 1.000 1.000 CA 1.279 9 residues pruned to eliminate duplicates Z: 25 12.569 1.769 0.439 0.454 0.917 0.542 CB 1.152 25 residues pruned to eliminate duplicates Z: 22 15.536 1.941 0.601 0.437 0.857 0.524 CB 1.358 22 residues pruned to eliminate duplicates Z: 49 22.679 1.883 0.676 0.515 0.833 0.521 CB 1.226 49 residues pruned to eliminate duplicates Z: 27 10.439 1.745 0.524 0.322 0.808 0.692 CB 1.160 27 residues pruned to eliminate duplicates Z: 12 13.559 1.827 0.599 0.503 1.000 0.909 CB 1.395 12 residues pruned to eliminate duplicates Z: 16 8.759 1.754 0.491 0.415 0.800 0.467 CB 1.182 12 residues pruned to eliminate duplicates Z: 12 11.826 1.794 0.574 0.696 0.909 0.727 CA 1.162 12 residues pruned to eliminate duplicates Z: 6 3.696 1.512 0.564 0.497 0.600 0.600 C 1.169 Z: 11 5.711 1.594 0.514 0.418 0.800 0.500 CA 1.019 11 residues pruned to eliminate duplicates Z: 7 5.251 1.648 -0.025 0.771 1.000 0.833 CB 1.049 Z: 18 11.590 1.778 0.476 0.467 1.000 0.824 CB 1.108 19 residues pruned to eliminate duplicates Z: 21 9.120 1.750 0.449 0.358 0.850 0.550 CB 1.103 26 residues pruned to eliminate duplicates Z: 6 5.000 1.540 0.271 0.670 0.800 0.600 CA 1.220 6 residues pruned to eliminate duplicates Z: 10 8.593 1.732 0.419 0.630 0.889 0.667 CB 1.161 10 residues pruned to eliminate duplicates Z: 7 9.225 1.798 0.901 0.496 0.833 0.500 N 1.328 7 residues pruned to eliminate duplicates Z: 7 4.601 1.715 0.319 0.371 0.833 0.500 CB 1.144 7 residues pruned to eliminate duplicates Z: 15 14.757 1.886 0.656 0.537 0.857 0.714 CB 1.421 15 residues pruned to eliminate duplicates Z: 9 16.302 1.935 0.730 0.738 1.000 0.875 CA 1.391 9 residues pruned to eliminate duplicates Z: 6 5.997 1.654 0.722 0.576 0.800 0.600 CA 1.094 6 residues pruned to eliminate duplicates Z: 15 8.361 1.746 0.502 0.401 0.857 0.571 CB 1.103 Z: 22 15.953 1.883 0.579 0.469 1.000 0.476 CA 1.208 22 residues pruned to eliminate duplicates Z: 6 5.112 1.751 -0.231 0.792 1.000 1.000 CB 1.315 6 residues pruned to eliminate duplicates Z: 9 17.654 1.955 0.794 0.895 0.875 0.625 CB 1.457 10 residues pruned to eliminate duplicates Z: 49 17.915 1.798 0.342 0.515 0.875 0.521 CB 1.206 49 residues pruned to eliminate duplicates Z: 6 5.453 1.796 0.323 0.647 0.800 0.800 CA 1.119 Z: 12 7.941 1.737 0.533 0.491 0.818 0.545 CA 1.109 12 residues pruned to eliminate duplicates Z: 25 13.411 1.775 0.305 0.592 0.917 0.708 CB 1.181 25 residues pruned to eliminate duplicates Z: 14 8.820 1.798 0.367 0.432 0.923 0.385 CA 1.158 29 residues pruned to eliminate duplicates Z: 6 8.359 1.482 0.770 0.669 1.000 0.800 CA 1.218 6 residues pruned to eliminate duplicates Z: 16 8.083 1.677 0.215 0.507 0.933 0.733 CA 1.090 16 residues pruned to eliminate duplicates Z: 9 3.038 1.479 0.625 0.313 0.625 0.250 N 0.880 Z: 26 11.844 1.823 0.473 0.395 0.840 0.520 CB 1.174 26 residues pruned to eliminate duplicates Z: 26 19.975 1.876 0.585 0.655 0.960 0.760 CB 1.212 27 residues pruned to eliminate duplicates Z: 22 15.954 1.835 0.683 0.400 0.905 0.476 CB 1.384 22 residues pruned to eliminate duplicates Z: 51 20.880 1.864 0.587 0.480 0.880 0.540 CB 1.157 51 residues pruned to eliminate duplicates Z: 8 21.268 2.006 0.885 0.900 1.000 0.857 CA 1.518 8 residues pruned to eliminate duplicates Z: 6 4.230 1.541 0.216 0.666 1.000 0.800 CB 0.866 Z: 10 18.473 1.945 0.989 0.905 0.889 0.889 CB 1.275 10 residues pruned to eliminate duplicates Z: 20 7.594 1.883 0.448 0.326 0.737 0.421 CB 1.050 20 residues pruned to eliminate duplicates Z: 26 14.126 1.793 0.490 0.572 0.920 0.680 CB 1.072 26 residues pruned to eliminate duplicates Z: 10 12.976 1.935 0.443 0.797 1.000 0.444 CB 1.195 10 residues pruned to eliminate duplicates Z: 9 8.070 1.743 0.665 0.394 0.875 0.625 CA 1.257 9 residues pruned to eliminate duplicates Z: 29 14.461 1.774 0.678 0.359 0.893 0.571 CB 1.197 29 residues pruned to eliminate duplicates Z: 24 13.187 1.929 0.549 0.392 0.913 0.609 CB 1.130 24 residues pruned to eliminate duplicates Z: 51 24.126 1.866 0.680 0.444 0.920 0.620 CB 1.254 53 residues pruned to eliminate duplicates Z: 7 2.576 1.333 0.219 0.283 0.833 0.500 CB 0.992 Z: 28 13.519 1.779 0.619 0.375 0.889 0.593 CB 1.161 28 residues pruned to eliminate duplicates Z: 16 9.545 1.691 0.412 0.555 0.933 0.600 CB 1.048 16 residues pruned to eliminate duplicates Z: 28 14.604 1.737 0.348 0.630 0.963 0.778 CB 1.103 28 residues pruned to eliminate duplicates Z: 44 19.886 1.834 0.669 0.383 0.907 0.558 CB 1.237 44 residues pruned to eliminate duplicates Z: 12 14.045 1.912 0.473 0.682 0.909 0.727 CB 1.400 12 residues pruned to eliminate duplicates Z: 24 12.389 1.734 0.386 0.568 0.913 0.522 CB 1.102 24 residues pruned to eliminate duplicates Z: 7 3.202 1.563 -0.179 0.465 1.000 0.500 CB 1.055 Z: 11 13.443 1.915 0.480 0.726 0.900 0.600 CB 1.359 11 residues pruned to eliminate duplicates Z: 25 19.524 1.902 0.557 0.651 0.958 0.708 CB 1.220 25 residues pruned to eliminate duplicates Z: 25 7.375 1.708 0.612 0.305 0.667 0.458 CB 1.019 25 residues pruned to eliminate duplicates Z: 24 13.546 1.793 0.710 0.337 0.826 0.435 CB 1.332 24 residues pruned to eliminate duplicates Z: 18 8.084 1.787 0.373 0.365 0.882 0.706 CB 1.047 18 residues pruned to eliminate duplicates Z: 10 18.846 1.959 1.012 0.911 0.889 0.889 CA 1.271 10 residues pruned to eliminate duplicates Z: 26 16.666 1.837 0.469 0.583 0.920 0.640 CB 1.239 26 residues pruned to eliminate duplicates Z: 6 5.148 1.505 0.400 0.495 1.000 0.600 CA 1.097 6 residues pruned to eliminate duplicates Z: 6 4.209 1.349 0.540 0.636 0.800 0.400 N 0.997 6 residues pruned to eliminate duplicates Z: 6 5.181 1.767 -0.132 0.796 1.000 1.000 CB 1.165 6 residues pruned to eliminate duplicates Z: 11 16.063 1.889 0.626 0.717 1.000 0.700 CB 1.358 11 residues pruned to eliminate duplicates Z: 11 5.137 1.574 0.579 0.502 0.900 0.500 CB 0.725 Z: 23 12.881 1.785 0.378 0.425 0.864 0.545 CB 1.397 23 residues pruned to eliminate duplicates Z: 10 5.819 1.782 0.549 0.218 0.778 0.444 CB 1.259 10 residues pruned to eliminate duplicates 6 1.708 1.231 0.353 0.336 0.600 0.600 C 0.914 ? Z: 22 11.783 1.669 0.665 0.561 0.714 0.429 CA 1.221 16 residues pruned to eliminate duplicates Z: 27 11.913 1.855 0.546 0.372 0.885 0.654 CB 1.056 27 residues pruned to eliminate duplicates Z: 11 11.122 1.722 0.724 0.608 1.000 0.700 CB 1.069 Z: 7 6.612 1.359 0.718 0.720 1.000 0.333 CA 0.948 7 residues pruned to eliminate duplicates Z: 26 12.916 1.696 0.324 0.601 0.920 0.560 CB 1.137 26 residues pruned to eliminate duplicates Z: 14 11.475 1.733 0.462 0.672 0.923 0.769 CB 1.160 14 residues pruned to eliminate duplicates Z: 6 2.498 1.541 0.352 0.723 0.800 0.800 CB 0.548 Z: 13 9.346 1.787 0.412 0.608 0.917 0.750 CB 1.053 13 residues pruned to eliminate duplicates Z: 7 5.537 1.411 0.451 0.793 1.000 0.667 CA 0.854 7 residues pruned to eliminate duplicates Z: 8 4.196 1.603 0.312 0.267 0.857 0.286 CB 1.147 8 residues pruned to eliminate duplicates Z: 7 4.638 1.317 0.659 0.511 0.833 0.667 CA 1.028 7 residues pruned to eliminate duplicates Z: 12 10.222 1.836 0.350 0.617 0.909 0.545 CB 1.225 12 residues pruned to eliminate duplicates Z: 10 4.217 1.611 0.595 0.359 0.667 0.444 CB 0.956 Z: 14 3.755 1.437 0.284 0.190 0.846 0.385 CB 0.967 7 residues pruned to eliminate duplicates Z: 10 8.874 1.744 0.328 0.621 0.889 0.556 CB 1.281 10 residues pruned to eliminate duplicates Z: 6 2.537 1.273 0.447 0.496 0.800 0.600 CA 0.773 Z: 6 3.667 1.421 0.511 0.606 0.800 0.400 C 0.863 Z: 57 27.367 1.781 0.656 0.561 0.929 0.554 CB 1.259 74 residues pruned to eliminate duplicates Z: 6 2.130 1.539 0.234 0.416 0.800 0.400 CB 0.685 6 residues pruned to eliminate duplicates Z: 20 14.613 1.784 0.672 0.549 0.947 0.842 CA 1.131 22 residues pruned to eliminate duplicates Z: 8 5.768 1.506 0.243 0.577 1.000 0.571 CB 1.081 8 residues pruned to eliminate duplicates Z: 23 19.461 1.825 0.474 0.717 1.000 0.682 CB 1.268 23 residues pruned to eliminate duplicates Z: 9 6.192 1.735 0.327 0.383 0.875 0.625 CA 1.230 9 residues pruned to eliminate duplicates Z: 13 12.899 1.830 0.370 0.649 0.917 0.500 CA 1.410 13 residues pruned to eliminate duplicates Z: 11 15.404 1.761 0.832 0.916 0.900 0.900 CB 1.185 Z: 9 8.312 1.806 0.620 0.362 1.000 0.500 CB 1.165 9 residues pruned to eliminate duplicates Z: 22 15.839 1.834 0.469 0.583 0.952 0.571 CB 1.245 22 residues pruned to eliminate duplicates Z: 9 8.926 1.669 0.245 0.880 1.000 0.750 CB 1.100 8 residues pruned to eliminate duplicates Z: 7 10.233 1.760 0.634 0.804 1.000 1.000 CB 1.113 Z: 15 7.726 1.729 0.098 0.603 0.857 0.643 CB 1.150 15 residues pruned to eliminate duplicates Z: 16 10.767 1.853 0.507 0.414 0.867 0.533 CB 1.256 16 residues pruned to eliminate duplicates Z: 6 2.760 1.311 0.499 0.661 0.800 0.800 CB 0.677 7 residues pruned to eliminate duplicates Z: 29 10.529 1.841 0.565 0.325 0.821 0.500 CB 1.019 29 residues pruned to eliminate duplicates Z: 38 16.362 1.783 0.545 0.440 0.838 0.541 CB 1.239 38 residues pruned to eliminate duplicates Z: 6 9.448 1.748 0.582 0.826 1.000 1.000 CB 1.153 6 residues pruned to eliminate duplicates Z: 10 11.447 1.879 0.735 0.874 0.778 0.667 CA 1.096 10 residues pruned to eliminate duplicates Z: 26 13.938 1.859 0.371 0.590 0.880 0.520 CB 1.140 26 residues pruned to eliminate duplicates Z: 14 10.580 1.814 0.567 0.664 0.769 0.692 CB 1.154 14 residues pruned to eliminate duplicates Z: 9 2.586 1.446 0.413 0.300 0.750 0.500 CB 0.746 9 residues pruned to eliminate duplicates Z: 40 19.571 1.803 0.737 0.396 0.872 0.538 CB 1.282 40 residues pruned to eliminate duplicates Z: 13 4.422 1.407 0.465 0.435 0.750 0.500 CB 0.883 Z: 13 6.106 1.824 0.415 0.316 0.917 0.583 CB 0.913 13 residues pruned to eliminate duplicates Z: 72 20.105 1.808 0.485 0.381 0.845 0.451 CB 1.193 72 residues pruned to eliminate duplicates Z: 23 18.335 1.802 0.717 0.511 0.955 0.500 CB 1.309 23 residues pruned to eliminate duplicates Z: 7 3.497 1.252 0.149 0.371 1.000 0.500 O 1.139 Z: 14 9.984 1.587 0.543 0.538 0.923 0.769 CB 1.180 14 residues pruned to eliminate duplicates Z: 7 3.507 1.143 0.056 0.832 1.000 0.667 CB 0.890 7 residues pruned to eliminate duplicates Z: 20 12.759 1.823 0.700 0.417 0.895 0.526 CB 1.152 26 residues pruned to eliminate duplicates Z: 23 11.842 1.808 0.524 0.398 0.864 0.545 CB 1.181 23 residues pruned to eliminate duplicates Z: 9 9.174 1.757 0.852 0.670 1.000 0.750 CB 0.852 8 residues pruned to eliminate duplicates Z: 10 4.697 1.593 0.826 0.207 0.778 0.333 CB 0.979 10 residues pruned to eliminate duplicates Z: 16 7.687 1.689 0.439 0.388 0.800 0.533 CB 1.149 15 residues pruned to eliminate duplicates Z: 12 8.121 1.826 0.503 0.595 0.727 0.636 CB 1.120 11 residues pruned to eliminate duplicates Z: 35 9.692 1.698 0.200 0.355 0.882 0.382 CB 1.081 35 residues pruned to eliminate duplicates Z: 35 10.696 1.714 0.444 0.338 0.824 0.706 CB 1.074 36 residues pruned to eliminate duplicates Z: 20 12.286 1.894 0.555 0.416 0.895 0.421 CB 1.167 20 residues pruned to eliminate duplicates Z: 13 7.077 1.736 0.420 0.254 0.917 0.250 CB 1.199 13 residues pruned to eliminate duplicates Z: 8 5.666 1.657 0.747 0.824 0.857 0.571 CB 0.652 Z: 28 13.705 1.792 0.396 0.548 0.889 0.593 CB 1.132 27 residues pruned to eliminate duplicates 226 residues left after pruning, divided into chains as follows: A: 7 B: 14 C: 35 D: 92 E: 78 CC for partial structure against native data = 38.02 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.307, Connect. = 0.676 for dens.mod. cycle 1 = 0.300, Contrast = 0.366, Connect. = 0.708 for dens.mod. cycle 2 = 0.300, Contrast = 0.435, Connect. = 0.738 for dens.mod. cycle 3 = 0.300, Contrast = 0.445, Connect. = 0.742 for dens.mod. cycle 4 = 0.300, Contrast = 0.457, Connect. = 0.745 for dens.mod. cycle 5 = 0.300, Contrast = 0.466, Connect. = 0.748 for dens.mod. cycle 6 = 0.300, Contrast = 0.473, Connect. = 0.750 for dens.mod. cycle 7 = 0.300, Contrast = 0.479, Connect. = 0.752 for dens.mod. cycle 8 = 0.300, Contrast = 0.483, Connect. = 0.753 for dens.mod. cycle 9 = 0.300, Contrast = 0.488, Connect. = 0.754 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1385 peaks > 0.5 sigma used to seed fragment search Space for about 280 unique residues taking solvent into account 291 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 11.296 1.770 0.605 0.908 0.875 0.750 CA 1.141 B: 10 10.773 1.660 0.629 0.865 1.000 0.778 CB 0.973 9 residues pruned to eliminate duplicates C: 25 13.394 1.844 0.482 0.488 0.792 0.500 CB 1.280 D: 12 16.956 1.914 0.598 0.717 1.000 0.727 CB 1.374 6 residues pruned to eliminate duplicates E: 7 7.622 1.664 1.213 0.408 0.833 0.833 N 1.117 F: 22 18.584 2.068 0.513 0.418 0.952 0.476 CB 1.483 G: 9 8.442 1.709 0.071 0.871 1.000 0.875 CB 1.189 H: 11 10.129 1.802 0.563 0.511 0.900 0.500 CB 1.250 I: 26 16.950 1.872 0.400 0.600 0.880 0.640 CB 1.336 26 residues pruned to eliminate duplicates J: 12 13.844 1.968 0.243 0.750 1.000 0.545 CA 1.365 K: 19 9.811 1.779 0.325 0.525 0.833 0.556 CB 1.148 3 residues pruned to eliminate duplicates L: 7 10.370 1.878 0.079 0.902 1.000 1.000 CA 1.490 8 residues pruned to eliminate duplicates M: 12 17.125 1.898 0.611 0.737 1.000 0.818 CB 1.365 12 residues pruned to eliminate duplicates N: 8 10.634 1.750 0.520 0.860 0.857 0.857 CB 1.296 8 residues pruned to eliminate duplicates O: 18 11.304 1.866 0.383 0.389 0.941 0.706 CB 1.270 P: 27 16.567 1.934 0.552 0.569 0.808 0.615 CB 1.254 27 residues pruned to eliminate duplicates Q: 16 13.625 1.918 0.419 0.498 0.933 0.667 CB 1.387 7 residues pruned to eliminate duplicates R: 20 9.982 1.825 0.272 0.376 0.947 0.474 CB 1.189 13 residues pruned to eliminate duplicates S: 9 10.280 1.655 0.333 0.835 1.000 0.750 CA 1.234 9 residues pruned to eliminate duplicates T: 18 9.772 1.836 0.461 0.357 0.706 0.353 CA 1.461 11 residues pruned to eliminate duplicates U: 10 12.207 2.066 0.290 0.832 1.000 0.667 CB 1.146 10 residues pruned to eliminate duplicates V: 9 14.050 1.788 0.904 0.892 0.875 0.625 CB 1.199 10 residues pruned to eliminate duplicates W: 19 13.806 1.900 0.408 0.488 0.889 0.611 CB 1.385 X: 16 14.282 1.858 0.772 0.401 0.933 0.400 CB 1.331 17 residues pruned to eliminate duplicates Y: 25 12.086 1.813 0.209 0.613 0.875 0.625 CB 1.155 25 residues pruned to eliminate duplicates Z: 22 14.438 1.923 0.460 0.477 0.952 0.619 CB 1.206 16 residues pruned to eliminate duplicates Z: 23 14.798 1.908 0.628 0.399 0.864 0.545 CB 1.308 23 residues pruned to eliminate duplicates Z: 25 13.976 1.900 0.425 0.551 0.792 0.542 CB 1.267 25 residues pruned to eliminate duplicates Z: 27 13.882 1.834 0.583 0.426 0.846 0.385 CB 1.197 27 residues pruned to eliminate duplicates Z: 15 8.153 1.813 0.205 0.439 0.857 0.571 CB 1.239 Z: 16 7.824 1.861 0.290 0.400 0.800 0.600 CB 1.169 15 residues pruned to eliminate duplicates Z: 30 18.522 2.013 0.561 0.413 0.897 0.552 CB 1.337 34 residues pruned to eliminate duplicates Z: 30 21.337 1.958 0.691 0.422 0.931 0.552 CB 1.394 6 residues pruned to eliminate duplicates Z: 21 13.490 2.015 0.423 0.370 0.850 0.250 CB 1.422 21 residues pruned to eliminate duplicates Z: 11 11.326 2.004 0.309 0.730 0.900 0.600 CA 1.233 11 residues pruned to eliminate duplicates Z: 15 10.478 1.839 0.303 0.467 0.929 0.500 CB 1.302 16 residues pruned to eliminate duplicates Z: 14 10.138 1.860 0.551 0.469 0.769 0.692 CB 1.307 14 residues pruned to eliminate duplicates Z: 78 30.694 1.929 0.592 0.469 0.935 0.519 CB 1.257 82 residues pruned to eliminate duplicates Z: 26 19.637 1.959 0.580 0.602 0.880 0.640 CB 1.308 26 residues pruned to eliminate duplicates Z: 43 16.528 1.813 0.369 0.484 0.810 0.524 CB 1.289 42 residues pruned to eliminate duplicates Z: 7 2.483 1.417 0.162 0.317 0.667 0.333 C 1.130 7 residues pruned to eliminate duplicates Z: 17 14.553 2.003 0.515 0.457 0.875 0.562 CA 1.431 17 residues pruned to eliminate duplicates Z: 24 15.111 1.946 0.533 0.400 0.870 0.652 CB 1.350 24 residues pruned to eliminate duplicates Z: 39 21.378 1.929 0.454 0.509 0.921 0.632 CB 1.330 39 residues pruned to eliminate duplicates Z: 23 19.245 1.981 0.733 0.477 0.909 0.455 CB 1.345 23 residues pruned to eliminate duplicates Z: 11 4.769 1.635 0.383 0.283 0.700 0.600 CB 1.218 7 residues pruned to eliminate duplicates Z: 7 13.543 1.829 0.906 0.893 1.000 1.000 CB 1.139 7 residues pruned to eliminate duplicates Z: 16 12.441 1.877 0.564 0.419 0.867 0.600 CB 1.373 17 residues pruned to eliminate duplicates Z: 23 14.395 1.809 0.515 0.390 0.955 0.500 CB 1.319 23 residues pruned to eliminate duplicates Z: 6 6.133 1.606 0.872 0.566 0.800 0.600 CA 1.070 Z: 25 13.184 1.831 0.547 0.349 0.958 0.542 CB 1.168 29 residues pruned to eliminate duplicates Z: 23 11.964 1.829 0.315 0.378 0.864 0.500 CB 1.399 23 residues pruned to eliminate duplicates Z: 16 8.799 1.800 0.468 0.372 0.733 0.533 CA 1.345 16 residues pruned to eliminate duplicates Z: 23 14.564 1.914 0.404 0.442 0.909 0.500 CA 1.350 25 residues pruned to eliminate duplicates Z: 9 11.102 2.011 0.521 0.631 0.750 0.750 CB 1.512 9 residues pruned to eliminate duplicates Z: 29 17.218 1.930 0.553 0.434 0.857 0.536 CA 1.356 29 residues pruned to eliminate duplicates Z: 6 2.289 1.329 0.539 0.268 0.600 0.400 N 1.087 6 residues pruned to eliminate duplicates Z: 14 12.729 1.813 0.614 0.660 0.846 0.462 CB 1.229 8 residues pruned to eliminate duplicates Z: 7 4.073 1.712 0.067 0.435 0.833 0.333 N 1.168 7 residues pruned to eliminate duplicates Z: 7 2.678 1.710 -0.029 0.590 0.833 0.500 CB 0.725 Z: 23 21.712 1.946 0.895 0.534 0.909 0.545 CA 1.335 23 residues pruned to eliminate duplicates Z: 9 11.320 1.750 0.694 0.883 0.875 0.750 CB 1.116 9 residues pruned to eliminate duplicates Z: 7 6.885 1.837 0.225 0.414 1.000 0.333 CA 1.367 7 residues pruned to eliminate duplicates Z: 28 15.236 1.833 0.248 0.555 0.926 0.593 CB 1.313 28 residues pruned to eliminate duplicates Z: 10 5.239 1.932 0.147 0.253 0.778 0.667 CB 1.346 10 residues pruned to eliminate duplicates Z: 12 5.484 1.774 0.415 0.301 0.727 0.636 CB 1.130 8 residues pruned to eliminate duplicates Z: 17 17.742 1.921 0.720 0.467 0.938 0.438 CA 1.480 18 residues pruned to eliminate duplicates Z: 36 18.924 1.857 0.572 0.471 0.829 0.486 CB 1.362 36 residues pruned to eliminate duplicates Z: 22 14.392 1.873 0.419 0.625 0.857 0.667 CB 1.225 21 residues pruned to eliminate duplicates Z: 9 11.596 1.674 0.424 0.834 1.000 0.750 CA 1.289 9 residues pruned to eliminate duplicates Z: 20 13.254 1.880 0.593 0.458 0.842 0.579 CA 1.258 20 residues pruned to eliminate duplicates Z: 18 19.251 1.936 0.786 0.602 0.941 0.765 CA 1.302 18 residues pruned to eliminate duplicates Z: 7 5.169 1.857 -0.278 0.717 1.000 0.833 CB 1.292 Z: 25 18.500 1.897 0.496 0.566 0.958 0.542 CB 1.302 25 residues pruned to eliminate duplicates Z: 13 8.971 1.809 0.503 0.532 0.833 0.333 CB 1.108 13 residues pruned to eliminate duplicates Z: 9 4.546 1.560 0.469 0.309 0.750 0.375 CB 1.154 9 residues pruned to eliminate duplicates Z: 13 4.025 1.640 0.070 0.371 0.833 0.583 CB 0.912 6 residues pruned to eliminate duplicates Z: 21 18.048 1.938 0.646 0.480 0.950 0.650 CA 1.360 21 residues pruned to eliminate duplicates Z: 47 20.706 1.898 0.309 0.519 0.913 0.630 CB 1.321 47 residues pruned to eliminate duplicates Z: 7 9.331 1.679 0.656 0.704 1.000 0.667 CB 1.138 Z: 22 15.939 1.921 0.558 0.399 0.905 0.667 CA 1.429 22 residues pruned to eliminate duplicates Z: 8 8.770 1.736 0.715 0.265 1.000 0.571 O 1.456 8 residues pruned to eliminate duplicates Z: 8 7.537 1.623 0.064 0.841 1.000 0.857 CA 1.231 8 residues pruned to eliminate duplicates Z: 12 10.039 1.943 0.371 0.636 0.909 0.636 CB 1.100 12 residues pruned to eliminate duplicates Z: 18 13.013 1.787 0.416 0.505 0.941 0.588 CA 1.319 18 residues pruned to eliminate duplicates Z: 20 9.241 1.682 0.394 0.454 0.789 0.421 CB 1.201 20 residues pruned to eliminate duplicates Z: 9 6.022 1.638 0.477 0.398 0.750 0.500 C 1.306 9 residues pruned to eliminate duplicates Z: 19 11.124 1.804 0.494 0.383 0.889 0.611 CA 1.239 19 residues pruned to eliminate duplicates Z: 26 12.596 1.787 0.240 0.611 0.920 0.640 CB 1.112 26 residues pruned to eliminate duplicates Z: 22 13.349 1.876 0.598 0.402 0.810 0.476 CA 1.330 22 residues pruned to eliminate duplicates Z: 19 21.183 1.960 0.767 0.468 1.000 0.611 CB 1.490 19 residues pruned to eliminate duplicates Z: 26 23.585 1.968 0.606 0.659 0.920 0.760 CB 1.399 27 residues pruned to eliminate duplicates Z: 18 7.232 1.629 0.255 0.337 0.941 0.353 CA 1.089 14 residues pruned to eliminate duplicates Z: 20 15.408 1.946 0.596 0.368 0.947 0.579 CB 1.383 20 residues pruned to eliminate duplicates Z: 33 15.277 1.876 0.468 0.517 0.781 0.562 CB 1.234 33 residues pruned to eliminate duplicates Z: 12 9.511 1.984 0.542 0.290 0.909 0.364 CB 1.306 12 residues pruned to eliminate duplicates Z: 8 6.399 1.765 0.436 0.517 0.857 0.571 CA 1.095 7 residues pruned to eliminate duplicates Z: 8 5.928 1.576 0.660 0.601 0.714 0.714 N 1.089 Z: 6 4.183 1.654 -0.255 0.844 1.000 1.000 CB 1.129 6 residues pruned to eliminate duplicates Z: 29 16.793 1.854 0.776 0.360 0.893 0.571 CB 1.255 29 residues pruned to eliminate duplicates Z: 6 4.144 1.495 0.811 0.299 0.800 0.400 N 1.070 Z: 19 13.399 1.964 0.288 0.665 0.833 0.556 CB 1.286 19 residues pruned to eliminate duplicates Z: 13 14.655 1.886 0.498 0.661 1.000 0.667 CB 1.290 13 residues pruned to eliminate duplicates Z: 36 20.294 1.927 0.641 0.426 0.857 0.600 CB 1.366 50 residues pruned to eliminate duplicates Z: 8 9.555 1.775 0.302 0.897 0.857 0.571 CB 1.305 Z: 7 7.508 1.546 0.693 0.622 1.000 0.667 CB 1.043 7 residues pruned to eliminate duplicates Z: 7 6.968 1.988 0.185 0.542 1.000 0.667 CB 1.159 7 residues pruned to eliminate duplicates Z: 11 5.439 1.527 0.449 0.443 0.800 0.300 CA 1.030 6 residues pruned to eliminate duplicates Z: 6 6.499 1.615 0.816 0.564 0.800 0.600 N 1.164 6 residues pruned to eliminate duplicates Z: 17 9.829 1.685 0.295 0.517 0.938 0.688 CB 1.180 17 residues pruned to eliminate duplicates Z: 6 6.198 1.954 0.317 0.366 0.800 0.600 CB 1.555 6 residues pruned to eliminate duplicates Z: 6 5.529 1.823 -0.224 0.814 1.000 1.000 CB 1.330 6 residues pruned to eliminate duplicates Z: 16 17.083 1.959 0.484 0.472 1.000 0.600 CA 1.560 16 residues pruned to eliminate duplicates Z: 14 9.209 1.809 0.351 0.401 1.000 0.615 CB 1.160 14 residues pruned to eliminate duplicates Z: 29 18.252 1.960 0.625 0.437 0.821 0.571 CA 1.407 29 residues pruned to eliminate duplicates Z: 11 3.705 1.455 0.182 0.455 1.000 0.600 CB 0.714 Z: 12 13.477 1.872 0.554 0.706 0.909 0.636 CB 1.274 11 residues pruned to eliminate duplicates Z: 49 19.330 1.902 0.580 0.479 0.771 0.562 CB 1.230 49 residues pruned to eliminate duplicates Z: 20 13.484 1.903 0.564 0.375 0.947 0.632 CB 1.254 20 residues pruned to eliminate duplicates Z: 16 9.518 1.751 0.380 0.525 0.867 0.667 CB 1.145 16 residues pruned to eliminate duplicates Z: 21 15.294 1.930 0.391 0.456 0.950 0.600 CA 1.402 21 residues pruned to eliminate duplicates Z: 13 10.793 1.741 0.715 0.330 0.917 0.583 CB 1.371 13 residues pruned to eliminate duplicates Z: 21 14.162 1.838 0.562 0.406 0.900 0.450 CB 1.352 21 residues pruned to eliminate duplicates Z: 16 10.892 1.742 0.200 0.581 1.000 0.667 CB 1.245 16 residues pruned to eliminate duplicates Z: 18 9.921 1.885 0.472 0.382 0.765 0.471 CB 1.286 18 residues pruned to eliminate duplicates Z: 22 14.734 1.917 0.475 0.589 0.810 0.619 CB 1.289 22 residues pruned to eliminate duplicates Z: 25 13.756 1.829 0.663 0.401 0.875 0.625 CB 1.171 24 residues pruned to eliminate duplicates Z: 6 2.696 1.604 0.329 0.285 0.600 0.600 CA 1.201 Z: 23 15.662 1.921 0.503 0.423 1.000 0.591 CA 1.253 23 residues pruned to eliminate duplicates Z: 7 3.423 1.668 0.148 0.266 0.833 0.500 CB 1.143 7 residues pruned to eliminate duplicates Z: 19 14.626 1.796 0.636 0.463 0.889 0.667 CA 1.371 25 residues pruned to eliminate duplicates 7 1.442 1.484 0.635 0.321 0.667 0.333 CB 0.443 ? Z: 18 14.660 1.856 0.559 0.503 0.941 0.706 CB 1.301 18 residues pruned to eliminate duplicates Z: 6 6.294 1.668 0.321 0.597 1.000 0.600 CB 1.165 6 residues pruned to eliminate duplicates Z: 8 3.336 1.418 0.140 0.645 0.714 0.714 CB 0.954 8 residues pruned to eliminate duplicates Z: 28 19.639 1.827 0.641 0.534 0.926 0.593 CB 1.317 28 residues pruned to eliminate duplicates Z: 18 8.073 1.687 0.382 0.389 0.824 0.294 CB 1.148 16 residues pruned to eliminate duplicates Z: 13 5.789 1.779 0.083 0.442 0.833 0.417 CB 1.104 13 residues pruned to eliminate duplicates Z: 16 8.641 1.683 0.240 0.523 0.800 0.533 CB 1.307 16 residues pruned to eliminate duplicates Z: 20 14.129 1.864 0.405 0.558 0.947 0.579 CB 1.235 20 residues pruned to eliminate duplicates Z: 17 7.739 1.772 0.472 0.343 0.750 0.562 CA 1.173 23 residues pruned to eliminate duplicates Z: 11 13.217 1.771 0.906 0.647 0.900 0.700 CB 1.199 11 residues pruned to eliminate duplicates Z: 12 4.994 1.459 0.268 0.396 0.818 0.727 CB 1.111 12 residues pruned to eliminate duplicates Z: 6 4.263 1.467 0.336 0.692 0.800 0.800 N 1.020 Z: 19 13.666 1.926 0.370 0.664 0.944 0.667 CB 1.110 19 residues pruned to eliminate duplicates Z: 6 4.563 1.534 0.557 0.702 0.800 0.600 CB 0.888 4 residues pruned to eliminate duplicates Z: 8 8.123 1.842 0.305 0.652 1.000 0.714 CB 1.109 8 residues pruned to eliminate duplicates Z: 25 14.217 1.890 0.346 0.421 0.917 0.458 CA 1.352 25 residues pruned to eliminate duplicates Z: 8 9.151 1.644 0.382 0.694 1.000 0.571 CB 1.275 8 residues pruned to eliminate duplicates Z: 42 18.149 1.876 0.509 0.439 0.927 0.561 CB 1.149 42 residues pruned to eliminate duplicates Z: 19 8.437 1.807 0.327 0.332 0.889 0.611 CB 1.122 19 residues pruned to eliminate duplicates Z: 26 14.437 1.830 0.779 0.378 0.880 0.720 CB 1.148 26 residues pruned to eliminate duplicates Z: 6 2.407 1.454 0.368 0.360 0.600 0.400 CA 1.048 Z: 8 4.430 1.590 0.338 0.395 0.857 0.571 CA 1.027 8 residues pruned to eliminate duplicates Z: 48 22.339 1.963 0.542 0.505 0.851 0.426 CB 1.258 48 residues pruned to eliminate duplicates Z: 8 6.256 1.753 0.362 0.463 0.857 0.714 CA 1.199 8 residues pruned to eliminate duplicates Z: 26 13.998 1.848 0.346 0.543 0.840 0.560 CB 1.284 26 residues pruned to eliminate duplicates Z: 8 4.601 1.450 0.165 0.621 1.000 0.714 CA 0.919 Z: 9 3.929 1.487 -0.054 0.559 1.000 0.750 CB 0.932 9 residues pruned to eliminate duplicates Z: 10 5.428 1.689 0.432 0.288 0.889 0.333 CA 1.068 10 residues pruned to eliminate duplicates Z: 12 3.031 1.477 0.148 0.348 0.818 0.636 CB 0.777 12 residues pruned to eliminate duplicates Z: 6 2.229 1.522 0.202 0.393 0.800 0.600 CB 0.763 Z: 6 2.385 1.515 -0.144 0.419 0.800 0.600 CB 1.118 Z: 6 8.995 1.627 0.539 0.820 1.000 1.000 CA 1.217 6 residues pruned to eliminate duplicates Z: 21 13.327 1.792 0.426 0.434 0.950 0.600 CA 1.315 21 residues pruned to eliminate duplicates Z: 6 3.567 1.664 0.262 0.484 0.800 0.600 CA 0.964 Z: 42 20.269 1.900 0.584 0.402 0.878 0.585 CA 1.328 42 residues pruned to eliminate duplicates Z: 17 8.201 1.618 0.463 0.257 0.938 0.500 CA 1.221 11 residues pruned to eliminate duplicates Z: 8 2.706 1.309 0.322 0.242 0.857 0.143 CB 0.929 Z: 10 13.906 1.714 0.708 0.903 1.000 0.778 CA 1.129 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 5.737 1.716 0.110 0.767 0.833 0.833 CA 1.164 7 residues pruned to eliminate duplicates Z: 10 9.886 1.798 0.557 0.726 0.889 0.889 CA 1.080 10 residues pruned to eliminate duplicates Z: 10 11.917 1.820 0.709 0.726 1.000 0.889 CB 1.042 10 residues pruned to eliminate duplicates Z: 11 13.276 1.763 0.813 0.771 1.000 0.800 CB 1.034 11 residues pruned to eliminate duplicates Z: 10 11.760 1.832 0.620 0.744 0.889 0.778 CB 1.194 10 residues pruned to eliminate duplicates Z: 6 3.357 1.569 0.523 0.386 0.800 0.400 CA 0.886 5 residues pruned to eliminate duplicates Z: 7 2.731 1.500 0.203 0.364 1.000 0.833 CA 0.715 6 residues pruned to eliminate duplicates Z: 11 11.357 1.745 0.296 0.656 1.000 0.900 CB 1.374 11 residues pruned to eliminate duplicates Z: 9 9.482 1.821 0.335 0.728 1.000 0.625 CB 1.123 9 residues pruned to eliminate duplicates Z: 16 10.407 1.877 0.581 0.436 0.867 0.733 CB 1.116 16 residues pruned to eliminate duplicates Z: 20 11.364 1.761 0.400 0.547 0.895 0.526 CB 1.129 22 residues pruned to eliminate duplicates 6 1.959 1.300 0.469 0.366 0.800 0.600 CA 0.663 ? 6 1.777 1.390 0.223 0.353 0.600 0.200 CB 0.913 ? Z: 6 3.450 1.540 0.531 0.400 0.600 0.400 O 1.212 6 residues pruned to eliminate duplicates Z: 19 12.062 1.962 0.464 0.338 0.833 0.444 CB 1.416 19 residues pruned to eliminate duplicates Z: 15 12.247 2.045 0.333 0.391 0.929 0.500 CA 1.451 15 residues pruned to eliminate duplicates Z: 7 2.791 1.449 0.057 0.432 1.000 0.333 CA 0.798 7 residues pruned to eliminate duplicates Z: 20 13.785 1.936 0.357 0.400 0.947 0.632 CB 1.412 20 residues pruned to eliminate duplicates Z: 23 12.473 1.920 0.405 0.401 0.818 0.500 CB 1.337 23 residues pruned to eliminate duplicates Z: 16 14.949 1.892 0.599 0.367 0.933 0.467 CA 1.577 16 residues pruned to eliminate duplicates Z: 16 15.132 2.051 0.602 0.416 0.867 0.600 CB 1.498 16 residues pruned to eliminate duplicates Z: 6 5.682 1.851 0.582 0.271 1.000 0.600 CA 1.126 6 residues pruned to eliminate duplicates Z: 16 9.552 2.010 0.145 0.373 0.800 0.400 CB 1.536 16 residues pruned to eliminate duplicates Z: 14 9.174 1.874 0.400 0.241 0.923 0.385 CB 1.417 14 residues pruned to eliminate duplicates Z: 7 2.312 1.878 0.068 0.083 0.667 0.000 CB 1.210 7 residues pruned to eliminate duplicates Z: 15 12.345 1.991 0.618 0.414 0.857 0.500 CB 1.308 15 residues pruned to eliminate duplicates Z: 34 16.856 1.904 0.364 0.468 0.909 0.485 CB 1.283 34 residues pruned to eliminate duplicates Z: 24 15.068 1.938 0.471 0.468 0.913 0.478 CB 1.246 24 residues pruned to eliminate duplicates Z: 17 12.314 1.994 0.548 0.477 0.812 0.500 CB 1.257 17 residues pruned to eliminate duplicates Z: 19 12.177 1.868 0.582 0.397 0.833 0.611 CB 1.299 19 residues pruned to eliminate duplicates Z: 17 12.939 1.912 0.613 0.393 0.875 0.562 CB 1.342 17 residues pruned to eliminate duplicates Z: 10 7.285 1.700 0.583 0.401 0.778 0.667 CA 1.288 10 residues pruned to eliminate duplicates Z: 31 21.241 1.953 0.590 0.400 0.900 0.600 CA 1.542 56 residues pruned to eliminate duplicates Z: 6 6.392 1.633 0.539 0.412 1.000 0.600 CB 1.247 6 residues pruned to eliminate duplicates Z: 21 15.776 1.918 0.273 0.639 0.950 0.700 CB 1.335 22 residues pruned to eliminate duplicates Z: 6 4.243 1.436 0.249 0.659 1.000 0.600 CB 0.913 6 residues pruned to eliminate duplicates Z: 21 13.445 1.949 0.275 0.608 0.900 0.600 CB 1.213 21 residues pruned to eliminate duplicates Z: 17 8.957 1.809 0.137 0.581 0.812 0.625 CB 1.239 17 residues pruned to eliminate duplicates Z: 26 16.179 1.815 0.375 0.598 0.960 0.600 CB 1.230 26 residues pruned to eliminate duplicates Z: 21 13.014 1.853 0.306 0.623 1.000 0.650 CB 1.071 21 residues pruned to eliminate duplicates Z: 32 12.876 1.796 0.289 0.517 0.903 0.581 CB 1.087 32 residues pruned to eliminate duplicates Z: 16 9.237 1.765 0.287 0.546 0.933 0.733 CB 1.076 16 residues pruned to eliminate duplicates Z: 17 9.644 1.747 0.344 0.506 0.875 0.625 CB 1.167 17 residues pruned to eliminate duplicates Z: 15 11.312 1.765 0.284 0.610 1.000 0.714 CB 1.202 15 residues pruned to eliminate duplicates Z: 16 11.148 1.768 0.353 0.560 0.933 0.600 CB 1.217 16 residues pruned to eliminate duplicates Z: 15 12.130 1.763 0.333 0.601 1.000 0.714 CB 1.253 15 residues pruned to eliminate duplicates Z: 16 11.718 1.729 0.480 0.563 0.933 0.667 CB 1.192 16 residues pruned to eliminate duplicates Z: 23 10.576 1.751 0.355 0.503 0.818 0.545 CB 1.157 23 residues pruned to eliminate duplicates Z: 26 14.149 1.845 0.365 0.579 0.880 0.560 CB 1.183 26 residues pruned to eliminate duplicates Z: 6 4.981 1.501 0.638 0.343 0.800 0.600 C 1.343 6 residues pruned to eliminate duplicates Z: 22 15.629 1.891 0.491 0.434 0.905 0.619 CB 1.431 22 residues pruned to eliminate duplicates Z: 22 15.264 1.977 0.321 0.434 0.952 0.476 CA 1.435 22 residues pruned to eliminate duplicates Z: 22 14.113 1.943 0.349 0.440 0.905 0.524 CA 1.383 22 residues pruned to eliminate duplicates Z: 21 15.540 1.917 0.438 0.498 0.900 0.550 CB 1.403 21 residues pruned to eliminate duplicates Z: 21 13.245 1.875 0.426 0.434 0.900 0.600 CA 1.318 21 residues pruned to eliminate duplicates Z: 37 17.596 1.844 0.399 0.427 0.944 0.556 CB 1.298 37 residues pruned to eliminate duplicates Z: 23 15.141 1.872 0.510 0.404 0.909 0.591 CB 1.389 23 residues pruned to eliminate duplicates Z: 23 14.882 1.895 0.321 0.436 1.000 0.545 CA 1.354 23 residues pruned to eliminate duplicates Z: 22 12.429 1.894 0.304 0.404 0.857 0.524 CA 1.418 22 residues pruned to eliminate duplicates Z: 22 17.983 1.962 0.498 0.446 0.952 0.571 CA 1.481 22 residues pruned to eliminate duplicates Z: 21 15.235 1.940 0.617 0.413 0.850 0.550 CA 1.398 21 residues pruned to eliminate duplicates Z: 21 17.743 1.924 0.580 0.427 1.000 0.550 CB 1.408 21 residues pruned to eliminate duplicates Z: 22 14.522 1.896 0.345 0.384 1.000 0.476 CA 1.407 22 residues pruned to eliminate duplicates Z: 21 14.951 1.905 0.423 0.415 0.950 0.400 CA 1.419 21 residues pruned to eliminate duplicates Z: 22 11.928 1.886 0.488 0.334 0.810 0.619 CA 1.373 22 residues pruned to eliminate duplicates Z: 23 16.225 1.931 0.390 0.450 0.909 0.545 CB 1.493 23 residues pruned to eliminate duplicates Z: 44 21.790 1.948 0.483 0.394 0.907 0.535 CA 1.418 44 residues pruned to eliminate duplicates Z: 47 19.273 1.917 0.468 0.348 0.935 0.500 CB 1.274 47 residues pruned to eliminate duplicates Z: 40 21.591 1.958 0.540 0.394 0.949 0.564 CB 1.352 40 residues pruned to eliminate duplicates Z: 25 12.517 1.920 0.434 0.359 0.958 0.667 CB 1.127 25 residues pruned to eliminate duplicates Z: 41 21.908 1.945 0.529 0.436 0.950 0.650 CB 1.310 41 residues pruned to eliminate duplicates Z: 38 19.380 1.923 0.542 0.380 0.946 0.568 CB 1.290 38 residues pruned to eliminate duplicates Z: 25 11.725 1.850 0.541 0.386 0.792 0.500 CB 1.196 25 residues pruned to eliminate duplicates Z: 37 12.641 1.817 0.451 0.313 0.861 0.333 CB 1.141 37 residues pruned to eliminate duplicates Z: 22 15.062 1.947 0.594 0.407 0.952 0.571 CB 1.227 22 residues pruned to eliminate duplicates Z: 23 13.024 1.879 0.665 0.320 0.909 0.545 CB 1.190 23 residues pruned to eliminate duplicates Z: 21 11.079 1.854 0.534 0.341 0.850 0.500 CB 1.219 21 residues pruned to eliminate duplicates Z: 25 13.045 1.854 0.552 0.333 0.875 0.625 CB 1.270 25 residues pruned to eliminate duplicates Z: 19 12.916 1.937 0.512 0.333 0.944 0.444 CB 1.321 19 residues pruned to eliminate duplicates Z: 16 16.258 1.998 0.695 0.464 0.933 0.533 CB 1.379 16 residues pruned to eliminate duplicates Z: 49 18.114 1.897 0.437 0.363 0.875 0.521 CB 1.270 49 residues pruned to eliminate duplicates Z: 18 13.096 1.875 0.508 0.389 0.882 0.529 CA 1.432 18 residues pruned to eliminate duplicates Z: 28 12.038 1.854 0.539 0.350 0.778 0.556 CB 1.229 28 residues pruned to eliminate duplicates Z: 24 14.201 1.872 0.627 0.320 0.913 0.522 CB 1.299 24 residues pruned to eliminate duplicates Z: 40 16.750 1.899 0.481 0.345 0.923 0.487 CB 1.222 40 residues pruned to eliminate duplicates Z: 18 16.796 1.979 0.671 0.390 1.000 0.706 CB 1.384 18 residues pruned to eliminate duplicates Z: 43 21.874 1.952 0.531 0.415 0.929 0.500 CB 1.329 43 residues pruned to eliminate duplicates Z: 28 13.940 1.855 0.707 0.354 0.852 0.630 CB 1.165 28 residues pruned to eliminate duplicates Z: 29 11.790 1.787 0.489 0.296 0.929 0.464 CB 1.133 29 residues pruned to eliminate duplicates Z: 24 13.318 1.890 0.555 0.339 0.870 0.696 CB 1.295 24 residues pruned to eliminate duplicates Z: 25 11.850 1.854 0.559 0.320 0.875 0.667 CB 1.166 25 residues pruned to eliminate duplicates Z: 23 12.313 1.878 0.540 0.342 0.864 0.545 CB 1.249 23 residues pruned to eliminate duplicates Z: 6 2.130 1.633 0.414 0.250 0.600 0.600 CB 0.917 6 residues pruned to eliminate duplicates Z: 8 2.364 1.487 0.460 0.182 0.571 0.429 CB 1.055 8 residues pruned to eliminate duplicates Z: 9 4.212 1.629 0.871 0.254 0.750 0.375 CB 0.864 6 residues pruned to eliminate duplicates Z: 6 3.679 1.454 0.715 0.278 0.800 0.600 C 1.061 6 residues pruned to eliminate duplicates Z: 10 3.619 1.620 0.291 0.328 0.778 0.556 CA 0.896 10 residues pruned to eliminate duplicates Z: 35 17.662 1.797 0.477 0.418 0.941 0.500 CB 1.321 44 residues pruned to eliminate duplicates Z: 7 5.248 1.499 0.549 0.422 0.833 0.500 CA 1.200 7 residues pruned to eliminate duplicates Z: 28 18.594 1.884 0.582 0.598 0.889 0.704 CB 1.231 28 residues pruned to eliminate duplicates Z: 7 2.803 1.570 0.441 0.397 0.500 0.167 CA 1.127 7 residues pruned to eliminate duplicates Z: 25 19.693 1.836 0.548 0.599 1.000 0.625 CB 1.287 25 residues pruned to eliminate duplicates Z: 27 16.091 1.895 0.426 0.570 0.846 0.538 CB 1.290 27 residues pruned to eliminate duplicates Z: 28 13.766 1.810 0.369 0.462 0.889 0.481 CB 1.250 28 residues pruned to eliminate duplicates Z: 28 11.907 1.769 0.306 0.452 0.815 0.519 CB 1.279 28 residues pruned to eliminate duplicates Z: 24 17.691 1.918 0.503 0.574 0.870 0.522 CB 1.370 24 residues pruned to eliminate duplicates Z: 27 19.804 1.912 0.553 0.568 0.923 0.615 CB 1.326 27 residues pruned to eliminate duplicates Z: 29 16.405 1.840 0.495 0.538 0.893 0.536 CB 1.217 29 residues pruned to eliminate duplicates Z: 27 19.029 1.949 0.527 0.590 0.885 0.615 CB 1.301 27 residues pruned to eliminate duplicates Z: 26 21.374 1.946 0.510 0.602 0.960 0.720 CB 1.374 26 residues pruned to eliminate duplicates Z: 78 29.329 1.948 0.577 0.453 0.844 0.571 CB 1.352 78 residues pruned to eliminate duplicates Z: 27 15.696 1.896 0.353 0.497 0.885 0.615 CB 1.361 27 residues pruned to eliminate duplicates Z: 25 19.603 1.970 0.536 0.586 0.875 0.667 CB 1.391 25 residues pruned to eliminate duplicates Z: 28 16.887 1.834 0.531 0.518 0.852 0.593 CB 1.334 28 residues pruned to eliminate duplicates Z: 26 19.892 1.945 0.477 0.629 0.920 0.600 CB 1.333 26 residues pruned to eliminate duplicates Z: 27 20.152 1.911 0.525 0.605 0.923 0.654 CB 1.330 27 residues pruned to eliminate duplicates Z: 59 27.412 1.943 0.629 0.514 0.862 0.517 CB 1.302 59 residues pruned to eliminate duplicates Z: 36 20.601 1.920 0.604 0.543 0.829 0.600 CB 1.308 36 residues pruned to eliminate duplicates Z: 32 21.507 1.935 0.741 0.588 0.839 0.581 CB 1.256 33 residues pruned to eliminate duplicates Z: 6 6.588 1.912 0.726 0.376 0.800 0.400 CA 1.274 6 residues pruned to eliminate duplicates Z: 15 10.024 2.028 0.470 0.361 0.929 0.357 CA 1.123 15 residues pruned to eliminate duplicates Z: 22 19.061 2.032 0.636 0.430 0.952 0.476 CB 1.412 22 residues pruned to eliminate duplicates Z: 48 27.170 1.950 0.654 0.496 0.915 0.617 CB 1.349 48 residues pruned to eliminate duplicates Z: 22 17.686 2.020 0.678 0.443 0.905 0.619 CA 1.334 22 residues pruned to eliminate duplicates Z: 71 31.779 1.972 0.622 0.472 0.914 0.629 CB 1.336 71 residues pruned to eliminate duplicates Z: 56 26.903 1.949 0.603 0.474 0.891 0.509 CB 1.339 56 residues pruned to eliminate duplicates Z: 37 17.990 1.928 0.585 0.426 0.806 0.556 CB 1.315 37 residues pruned to eliminate duplicates Z: 18 13.046 1.813 0.707 0.428 0.765 0.529 CA 1.441 18 residues pruned to eliminate duplicates Z: 55 25.006 1.948 0.504 0.511 0.870 0.519 CB 1.320 55 residues pruned to eliminate duplicates Z: 26 16.878 2.008 0.561 0.408 0.840 0.520 CA 1.413 26 residues pruned to eliminate duplicates Z: 46 21.067 1.843 0.670 0.378 0.844 0.556 CA 1.377 34 residues pruned to eliminate duplicates Z: 6 3.257 1.734 0.163 0.442 0.800 0.600 CB 0.958 6 residues pruned to eliminate duplicates Z: 36 22.667 2.065 0.610 0.409 0.886 0.571 CA 1.431 36 residues pruned to eliminate duplicates Z: 21 18.153 2.038 0.774 0.356 0.950 0.650 CB 1.381 21 residues pruned to eliminate duplicates Z: 72 27.292 1.966 0.489 0.459 0.887 0.535 CB 1.299 72 residues pruned to eliminate duplicates Z: 25 14.681 2.038 0.656 0.333 0.875 0.583 CB 1.219 25 residues pruned to eliminate duplicates Z: 21 16.006 1.994 0.659 0.347 0.900 0.600 CB 1.420 21 residues pruned to eliminate duplicates Z: 29 16.263 1.942 0.511 0.315 0.857 0.607 CB 1.501 29 residues pruned to eliminate duplicates Z: 25 15.652 1.965 0.644 0.403 0.875 0.667 CB 1.252 25 residues pruned to eliminate duplicates Z: 62 28.244 2.013 0.529 0.475 0.902 0.574 CB 1.337 62 residues pruned to eliminate duplicates Z: 26 17.586 1.978 0.703 0.380 0.920 0.600 CB 1.290 26 residues pruned to eliminate duplicates Z: 36 14.964 1.843 0.458 0.379 0.914 0.486 CB 1.172 36 residues pruned to eliminate duplicates Z: 20 19.598 2.022 0.781 0.361 0.947 0.632 CB 1.530 20 residues pruned to eliminate duplicates Z: 20 17.509 2.028 0.761 0.393 0.947 0.526 CB 1.329 20 residues pruned to eliminate duplicates Z: 27 19.556 2.035 0.610 0.423 0.923 0.538 CB 1.375 27 residues pruned to eliminate duplicates Z: 27 14.368 1.909 0.457 0.359 0.885 0.462 CB 1.333 27 residues pruned to eliminate duplicates Z: 22 16.034 1.913 0.734 0.352 0.857 0.619 CB 1.445 22 residues pruned to eliminate duplicates Z: 30 18.553 1.933 0.562 0.373 0.931 0.517 CB 1.404 30 residues pruned to eliminate duplicates Z: 23 19.478 1.916 0.766 0.360 0.955 0.591 CB 1.495 23 residues pruned to eliminate duplicates Z: 28 16.035 1.885 0.671 0.347 0.889 0.519 CB 1.301 28 residues pruned to eliminate duplicates Z: 43 20.383 1.978 0.487 0.442 0.857 0.571 CB 1.324 43 residues pruned to eliminate duplicates Z: 24 21.110 2.014 0.766 0.426 0.913 0.652 CB 1.464 24 residues pruned to eliminate duplicates Z: 28 15.585 1.859 0.644 0.376 0.889 0.630 CB 1.260 28 residues pruned to eliminate duplicates Z: 26 16.739 1.908 0.590 0.402 0.840 0.560 CB 1.457 26 residues pruned to eliminate duplicates Z: 26 14.888 1.882 0.535 0.352 0.840 0.520 CB 1.440 26 residues pruned to eliminate duplicates Z: 26 17.891 1.928 0.678 0.387 0.880 0.600 CB 1.418 26 residues pruned to eliminate duplicates Z: 14 7.037 1.720 0.515 0.343 0.769 0.692 CB 1.155 14 residues pruned to eliminate duplicates Z: 8 4.891 1.540 0.583 0.518 0.857 0.571 CB 0.869 211 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 7 D: 9 E: 18 F: 86 G: 78 CC for partial structure against native data = 34.59 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.326, Connect. = 0.674 for dens.mod. cycle 1 = 0.300, Contrast = 0.383, Connect. = 0.704 for dens.mod. cycle 2 = 0.300, Contrast = 0.448, Connect. = 0.737 for dens.mod. cycle 3 = 0.300, Contrast = 0.456, Connect. = 0.740 for dens.mod. cycle 4 = 0.300, Contrast = 0.465, Connect. = 0.744 for dens.mod. cycle 5 = 0.300, Contrast = 0.471, Connect. = 0.747 for dens.mod. cycle 6 = 0.300, Contrast = 0.477, Connect. = 0.750 for dens.mod. cycle 7 = 0.300, Contrast = 0.482, Connect. = 0.751 for dens.mod. cycle 8 = 0.300, Contrast = 0.486, Connect. = 0.754 for dens.mod. cycle 9 = 0.300, Contrast = 0.488, Connect. = 0.754 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1415 peaks > 0.5 sigma used to seed fragment search Space for about 280 unique residues taking solvent into account 302 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 13.027 1.847 0.244 0.855 1.000 0.889 CA 1.394 B: 10 13.373 1.945 0.573 0.898 0.778 0.778 CA 1.340 C: 13 14.974 1.935 0.363 0.668 0.917 0.583 CB 1.531 D: 11 14.259 1.743 0.738 0.890 0.900 0.700 CA 1.190 10 residues pruned to eliminate duplicates E: 21 16.355 2.073 0.652 0.434 0.850 0.450 CB 1.345 F: 27 19.084 1.917 0.435 0.591 0.923 0.577 CB 1.351 13 residues pruned to eliminate duplicates G: 10 13.580 1.808 0.544 0.831 0.889 0.778 CA 1.371 10 residues pruned to eliminate duplicates H: 10 15.757 1.915 0.603 0.876 0.889 0.778 CA 1.399 11 residues pruned to eliminate duplicates I: 12 10.584 1.759 0.485 0.550 0.909 0.636 CB 1.280 12 residues pruned to eliminate duplicates J: 15 13.796 1.981 0.743 0.412 0.857 0.714 CB 1.366 K: 31 15.812 1.867 0.459 0.404 0.933 0.600 CB 1.256 L: 21 13.758 1.749 0.589 0.501 0.850 0.650 CB 1.301 14 residues pruned to eliminate duplicates M: 9 7.925 2.019 0.207 0.414 0.875 0.625 CA 1.438 9 residues pruned to eliminate duplicates N: 13 8.517 1.665 0.476 0.434 0.833 0.750 CA 1.286 13 residues pruned to eliminate duplicates O: 11 13.235 1.701 0.556 0.813 1.000 0.700 CA 1.204 10 residues pruned to eliminate duplicates P: 18 8.742 1.725 0.515 0.355 0.706 0.353 CA 1.345 7 residues pruned to eliminate duplicates Q: 35 20.699 1.955 0.473 0.407 0.941 0.559 CB 1.444 30 residues pruned to eliminate duplicates R: 27 14.577 1.924 0.392 0.457 0.923 0.654 CB 1.209 27 residues pruned to eliminate duplicates S: 25 16.826 1.913 0.503 0.597 0.917 0.583 CB 1.187 T: 20 11.945 1.838 0.413 0.619 0.842 0.526 CB 1.120 20 residues pruned to eliminate duplicates U: 20 11.949 1.873 0.526 0.341 0.895 0.368 CA 1.275 6 residues pruned to eliminate duplicates V: 6 3.778 1.871 -0.407 0.767 1.000 0.800 CB 1.201 W: 9 13.915 1.809 0.683 0.885 0.875 0.875 N 1.333 9 residues pruned to eliminate duplicates X: 43 18.782 1.898 0.420 0.393 0.905 0.548 CB 1.331 44 residues pruned to eliminate duplicates Y: 11 14.753 1.759 0.777 0.903 0.900 0.700 CA 1.182 10 residues pruned to eliminate duplicates Z: 16 6.759 1.745 0.266 0.372 0.867 0.533 CB 1.046 16 residues pruned to eliminate duplicates Z: 24 13.290 1.901 0.306 0.421 0.870 0.435 CA 1.394 24 residues pruned to eliminate duplicates Z: 28 18.952 1.906 0.464 0.560 0.889 0.556 CB 1.387 28 residues pruned to eliminate duplicates Z: 27 19.908 1.913 0.451 0.631 0.923 0.692 CB 1.347 27 residues pruned to eliminate duplicates Z: 11 13.345 1.659 0.564 0.913 1.000 0.800 CA 1.151 11 residues pruned to eliminate duplicates Z: 12 6.935 1.594 0.527 0.469 0.909 0.636 CB 0.975 Z: 21 14.350 1.879 0.326 0.560 0.900 0.600 CB 1.351 21 residues pruned to eliminate duplicates Z: 33 19.977 1.865 0.619 0.563 0.875 0.594 CB 1.258 32 residues pruned to eliminate duplicates Z: 16 9.882 1.764 0.541 0.385 0.800 0.600 CB 1.326 11 residues pruned to eliminate duplicates Z: 7 3.683 1.652 0.219 0.350 0.667 0.333 O 1.318 7 residues pruned to eliminate duplicates Z: 32 20.528 1.854 0.652 0.486 0.935 0.581 CB 1.305 32 residues pruned to eliminate duplicates Z: 37 17.286 1.843 0.574 0.379 0.861 0.556 CA 1.311 37 residues pruned to eliminate duplicates Z: 13 16.002 1.840 0.898 0.536 0.833 0.583 CA 1.532 13 residues pruned to eliminate duplicates Z: 64 20.019 1.856 0.346 0.394 0.873 0.460 CB 1.294 64 residues pruned to eliminate duplicates Z: 25 21.079 2.021 0.444 0.600 0.917 0.708 CB 1.462 25 residues pruned to eliminate duplicates Z: 14 10.478 1.837 0.288 0.693 0.923 0.462 CB 1.115 12 residues pruned to eliminate duplicates Z: 22 13.437 1.788 0.572 0.403 0.905 0.381 CB 1.278 22 residues pruned to eliminate duplicates Z: 15 14.847 1.908 0.397 0.644 0.857 0.500 CB 1.518 15 residues pruned to eliminate duplicates Z: 62 17.723 1.765 0.341 0.449 0.820 0.508 CB 1.231 62 residues pruned to eliminate duplicates Z: 6 5.358 1.622 0.357 0.759 0.800 0.800 CA 1.081 6 residues pruned to eliminate duplicates Z: 9 5.024 1.458 0.754 0.379 0.750 0.375 CB 1.054 Z: 20 10.601 1.946 0.428 0.382 0.842 0.632 CB 1.178 20 residues pruned to eliminate duplicates Z: 15 13.661 1.911 0.399 0.596 0.929 0.643 CB 1.343 10 residues pruned to eliminate duplicates Z: 12 14.643 1.919 0.501 0.711 0.909 0.727 CB 1.392 12 residues pruned to eliminate duplicates Z: 11 3.511 1.601 0.444 0.276 0.600 0.400 CB 1.033 11 residues pruned to eliminate duplicates Z: 13 19.966 2.064 0.584 0.684 1.000 0.833 CA 1.490 15 residues pruned to eliminate duplicates Z: 8 7.678 1.849 0.362 0.613 1.000 0.714 CA 1.035 Z: 13 5.976 1.808 0.166 0.453 0.750 0.583 CB 1.145 13 residues pruned to eliminate duplicates Z: 6 6.428 1.723 0.247 0.809 1.000 1.000 CA 1.022 6 residues pruned to eliminate duplicates Z: 9 9.553 1.824 0.625 0.638 0.875 0.750 CB 1.144 9 residues pruned to eliminate duplicates Z: 9 5.380 1.579 0.171 0.355 1.000 0.625 CA 1.204 Z: 35 23.272 1.953 0.598 0.455 0.941 0.588 CB 1.421 35 residues pruned to eliminate duplicates Z: 6 3.054 1.599 0.760 0.288 0.600 0.400 CB 1.027 Z: 23 15.115 1.846 0.431 0.440 0.909 0.682 CA 1.428 23 residues pruned to eliminate duplicates Z: 6 4.735 1.517 0.062 0.750 1.000 1.000 C 1.052 6 residues pruned to eliminate duplicates Z: 9 14.314 1.841 0.356 0.907 1.000 0.625 N 1.442 9 residues pruned to eliminate duplicates Z: 6 3.512 1.447 0.155 0.548 0.800 0.400 CB 1.121 Z: 12 9.664 2.022 0.174 0.377 1.000 0.455 CB 1.400 12 residues pruned to eliminate duplicates Z: 10 12.295 1.797 0.444 0.822 0.889 0.778 CB 1.344 8 residues pruned to eliminate duplicates Z: 9 3.584 1.686 0.079 0.332 0.875 0.375 CB 0.957 Z: 6 3.067 1.515 0.137 0.481 0.800 0.800 N 1.014 Z: 9 8.560 1.955 0.349 0.576 0.875 0.750 CB 1.219 9 residues pruned to eliminate duplicates Z: 9 2.454 1.561 -0.043 0.295 0.625 0.375 CA 1.169 9 residues pruned to eliminate duplicates Z: 18 12.505 1.740 0.589 0.497 0.824 0.529 CB 1.335 18 residues pruned to eliminate duplicates Z: 14 5.782 1.833 -0.079 0.513 0.923 0.692 CB 1.016 14 residues pruned to eliminate duplicates Z: 6 7.878 1.816 0.266 0.802 1.000 0.800 CA 1.177 6 residues pruned to eliminate duplicates Z: 31 15.122 1.902 0.421 0.416 0.933 0.700 CB 1.195 31 residues pruned to eliminate duplicates Z: 20 17.472 2.054 0.650 0.403 0.895 0.579 CB 1.464 20 residues pruned to eliminate duplicates Z: 17 10.685 1.756 0.315 0.446 0.938 0.438 CA 1.304 Z: 27 16.056 1.782 0.508 0.491 0.885 0.692 CB 1.338 27 residues pruned to eliminate duplicates Z: 17 8.250 1.763 0.161 0.533 0.875 0.500 CB 1.115 17 residues pruned to eliminate duplicates Z: 7 3.509 1.814 0.095 0.380 0.667 0.667 CB 1.230 7 residues pruned to eliminate duplicates Z: 7 4.823 1.517 0.242 0.660 0.833 0.667 CB 1.081 Z: 25 12.095 1.888 0.441 0.457 0.792 0.500 CB 1.197 25 residues pruned to eliminate duplicates Z: 29 18.449 1.977 0.573 0.395 0.857 0.500 CB 1.462 29 residues pruned to eliminate duplicates Z: 6 6.909 1.659 0.130 0.810 1.000 0.600 CA 1.258 6 residues pruned to eliminate duplicates Z: 11 3.978 1.597 0.638 0.407 0.900 0.600 CB 0.589 Z: 6 3.559 1.410 0.124 0.668 0.800 0.600 CA 1.075 6 residues pruned to eliminate duplicates Z: 13 12.355 1.870 0.507 0.639 0.833 0.583 CB 1.333 13 residues pruned to eliminate duplicates Z: 6 6.763 1.599 0.524 0.628 1.000 0.800 CA 1.100 6 residues pruned to eliminate duplicates Z: 21 12.649 1.854 0.347 0.619 0.900 0.600 CB 1.124 23 residues pruned to eliminate duplicates Z: 28 19.685 1.921 0.433 0.578 0.963 0.593 CB 1.327 28 residues pruned to eliminate duplicates Z: 12 8.280 1.858 0.095 0.536 0.818 0.545 CA 1.447 12 residues pruned to eliminate duplicates Z: 26 15.315 1.889 0.427 0.566 0.920 0.600 CB 1.158 26 residues pruned to eliminate duplicates Z: 6 10.389 2.121 0.343 0.599 1.000 1.000 CB 1.484 6 residues pruned to eliminate duplicates Z: 6 8.139 1.798 0.448 0.737 1.000 0.600 CB 1.131 6 residues pruned to eliminate duplicates Z: 7 4.491 1.710 0.344 0.379 0.833 0.500 CB 1.090 Z: 7 8.298 1.682 0.319 0.812 1.000 0.833 CB 1.164 Z: 27 19.033 1.854 0.530 0.607 0.885 0.615 CB 1.343 27 residues pruned to eliminate duplicates Z: 7 4.517 1.496 0.334 0.503 1.000 0.500 CB 0.922 Z: 37 20.313 1.918 0.421 0.458 0.944 0.472 CB 1.373 37 residues pruned to eliminate duplicates Z: 29 15.589 2.004 0.399 0.387 0.857 0.536 CB 1.382 29 residues pruned to eliminate duplicates 6 1.604 1.349 0.539 0.297 0.400 0.400 O 1.083 ? Z: 18 12.555 1.978 0.300 0.678 0.824 0.765 CB 1.221 18 residues pruned to eliminate duplicates Z: 23 15.703 1.818 0.406 0.441 0.955 0.591 CA 1.458 23 residues pruned to eliminate duplicates Z: 9 8.445 1.751 0.885 0.586 0.875 0.875 CA 0.952 9 residues pruned to eliminate duplicates Z: 6 5.670 1.286 0.960 0.503 1.000 0.200 N 1.003 Z: 9 3.009 1.231 0.313 0.327 0.875 0.375 CB 0.909 Z: 35 19.359 2.009 0.582 0.384 0.912 0.471 CA 1.296 35 residues pruned to eliminate duplicates Z: 14 6.884 1.725 0.565 0.445 0.769 0.538 CB 0.973 14 residues pruned to eliminate duplicates Z: 13 9.531 1.895 0.266 0.498 0.917 0.833 CA 1.253 13 residues pruned to eliminate duplicates Z: 11 10.203 1.772 0.966 0.343 0.900 0.300 CB 1.221 11 residues pruned to eliminate duplicates Z: 8 2.527 1.523 0.093 0.306 0.714 0.571 CB 0.996 8 residues pruned to eliminate duplicates Z: 6 2.903 1.368 0.080 0.504 0.800 0.400 C 1.094 Z: 27 18.872 1.899 0.468 0.550 0.923 0.654 CB 1.370 27 residues pruned to eliminate duplicates Z: 28 19.924 1.911 0.504 0.571 0.889 0.667 CB 1.402 28 residues pruned to eliminate duplicates Z: 21 21.092 2.067 0.676 0.456 1.000 0.500 CA 1.425 21 residues pruned to eliminate duplicates Z: 9 4.131 1.544 0.583 0.357 0.625 0.375 CB 1.115 9 residues pruned to eliminate duplicates Z: 11 12.514 1.776 0.738 0.827 0.900 0.700 CA 1.074 11 residues pruned to eliminate duplicates Z: 8 4.869 1.619 -0.041 0.625 1.000 0.714 C 1.055 5 residues pruned to eliminate duplicates Z: 6 6.798 1.686 0.482 0.479 1.000 0.800 CB 1.242 Z: 9 11.776 1.859 0.558 0.658 1.000 0.625 CB 1.241 10 residues pruned to eliminate duplicates Z: 14 7.526 1.632 0.619 0.407 0.769 0.538 CA 1.132 14 residues pruned to eliminate duplicates Z: 9 5.530 1.578 0.381 0.632 0.750 0.500 CB 1.057 Z: 7 4.125 1.839 -0.276 0.572 1.000 0.500 CB 1.180 6 residues pruned to eliminate duplicates Z: 11 5.406 1.634 0.183 0.425 0.900 0.400 CB 1.063 11 residues pruned to eliminate duplicates Z: 6 3.216 1.483 0.446 0.399 0.800 0.400 CA 0.932 Z: 18 11.456 1.898 0.745 0.381 0.824 0.529 CB 1.156 18 residues pruned to eliminate duplicates Z: 19 17.012 1.928 0.637 0.520 0.944 0.667 CB 1.320 19 residues pruned to eliminate duplicates Z: 35 18.436 1.864 0.484 0.454 0.941 0.676 CB 1.273 35 residues pruned to eliminate duplicates Z: 6 3.003 1.624 -0.138 0.336 0.800 0.600 CB 1.434 Z: 16 6.356 1.634 0.206 0.418 0.933 0.467 CB 0.972 16 residues pruned to eliminate duplicates Z: 22 13.217 1.831 0.457 0.371 0.857 0.476 CA 1.448 22 residues pruned to eliminate duplicates Z: 10 5.522 1.710 0.346 0.447 0.778 0.667 CB 1.086 10 residues pruned to eliminate duplicates Z: 6 5.523 1.561 0.834 0.758 0.800 0.600 CB 0.857 Z: 16 11.083 1.908 0.394 0.415 0.867 0.400 CA 1.356 16 residues pruned to eliminate duplicates Z: 10 3.563 1.502 0.591 0.326 0.778 0.333 CB 0.774 Z: 26 15.528 1.859 0.640 0.392 0.880 0.680 CB 1.298 26 residues pruned to eliminate duplicates Z: 31 16.459 1.855 0.538 0.422 0.867 0.567 CB 1.318 32 residues pruned to eliminate duplicates Z: 7 4.986 1.575 0.215 0.695 1.000 0.667 CB 0.890 6 residues pruned to eliminate duplicates Z: 38 18.977 1.849 0.504 0.474 0.838 0.541 CB 1.375 38 residues pruned to eliminate duplicates Z: 33 13.558 1.797 0.552 0.368 0.844 0.500 CB 1.173 33 residues pruned to eliminate duplicates Z: 6 2.487 1.381 0.179 0.467 0.800 0.400 N 0.884 Z: 28 15.151 1.947 0.474 0.347 0.852 0.556 CB 1.408 43 residues pruned to eliminate duplicates Z: 6 5.058 1.624 0.173 0.785 1.000 1.000 CB 0.924 Z: 7 4.783 1.446 0.827 0.545 0.667 0.667 CA 1.061 7 residues pruned to eliminate duplicates Z: 10 17.730 1.951 0.829 0.902 0.889 0.778 CA 1.330 11 residues pruned to eliminate duplicates Z: 24 14.229 1.843 0.498 0.394 0.957 0.522 CB 1.257 24 residues pruned to eliminate duplicates 7 1.938 1.281 0.095 0.409 0.667 0.500 O 0.931 ? Z: 17 10.659 1.774 0.426 0.455 0.938 0.688 CB 1.177 16 residues pruned to eliminate duplicates Z: 7 7.749 1.693 0.144 0.769 1.000 0.500 CB 1.287 Z: 12 8.025 1.945 0.574 0.454 0.818 0.545 CB 1.012 12 residues pruned to eliminate duplicates Z: 9 3.358 1.629 0.285 0.344 0.625 0.500 N 1.075 Z: 16 10.157 1.720 0.447 0.438 0.867 0.667 CB 1.296 16 residues pruned to eliminate duplicates Z: 6 3.683 1.410 0.379 0.450 0.800 0.800 CA 1.115 4 residues pruned to eliminate duplicates Z: 6 6.580 1.761 0.106 0.646 1.000 0.800 CB 1.319 7 residues pruned to eliminate duplicates Z: 15 7.701 1.716 0.267 0.490 0.857 0.643 CA 1.116 15 residues pruned to eliminate duplicates Z: 7 2.758 1.619 -0.034 0.510 0.833 0.500 CB 0.855 7 residues pruned to eliminate duplicates Z: 27 20.987 1.940 0.505 0.632 0.885 0.500 CB 1.407 27 residues pruned to eliminate duplicates Z: 18 11.590 1.767 0.399 0.531 0.824 0.706 CA 1.340 18 residues pruned to eliminate duplicates Z: 22 13.017 1.785 0.366 0.544 0.905 0.524 CA 1.233 22 residues pruned to eliminate duplicates Z: 7 6.756 1.625 1.023 0.666 1.000 0.667 CB 0.720 6 residues pruned to eliminate duplicates 7 1.839 1.209 0.111 0.401 0.833 0.500 CB 0.744 ? Z: 29 14.113 1.812 0.585 0.344 0.964 0.571 CB 1.141 16 residues pruned to eliminate duplicates Z: 9 5.305 1.573 0.217 0.520 1.000 0.625 CA 0.961 8 residues pruned to eliminate duplicates Z: 6 5.202 1.605 0.232 0.743 1.000 0.600 CB 0.946 Z: 22 18.262 1.961 0.527 0.550 0.905 0.524 CB 1.401 22 residues pruned to eliminate duplicates Z: 6 6.841 1.542 0.620 0.426 1.000 1.000 CA 1.323 Z: 8 2.878 1.616 0.469 0.335 0.714 0.429 CB 0.768 8 residues pruned to eliminate duplicates Z: 17 10.762 1.848 0.651 0.382 0.875 0.438 CB 1.142 17 residues pruned to eliminate duplicates Z: 6 3.660 1.322 0.836 0.678 1.000 0.800 CB 0.572 Z: 20 14.747 1.894 0.732 0.461 0.947 0.789 CB 1.132 20 residues pruned to eliminate duplicates Z: 11 11.949 2.187 0.506 0.352 0.900 0.500 CB 1.496 11 residues pruned to eliminate duplicates Z: 13 7.999 1.808 0.265 0.554 1.000 0.500 CB 0.958 13 residues pruned to eliminate duplicates Z: 9 10.296 1.706 0.656 0.465 1.000 0.500 CB 1.336 9 residues pruned to eliminate duplicates Z: 17 11.394 1.677 0.527 0.574 0.875 0.625 CA 1.184 17 residues pruned to eliminate duplicates Z: 27 19.145 1.933 0.441 0.598 0.923 0.731 CB 1.330 27 residues pruned to eliminate duplicates Z: 13 5.694 1.716 0.319 0.408 0.750 0.417 CB 1.066 13 residues pruned to eliminate duplicates Z: 27 19.330 1.939 0.354 0.576 0.962 0.654 CB 1.396 27 residues pruned to eliminate duplicates Z: 11 2.068 1.517 -0.078 0.257 0.800 0.400 CB 0.771 Z: 28 16.950 1.844 0.430 0.574 0.926 0.519 CA 1.244 28 residues pruned to eliminate duplicates Z: 21 10.694 1.687 0.568 0.455 0.800 0.450 CA 1.183 30 residues pruned to eliminate duplicates Z: 6 2.956 1.769 -0.278 0.369 0.800 0.400 CA 1.489 Z: 9 3.688 1.311 0.677 0.430 0.875 0.500 N 0.729 9 residues pruned to eliminate duplicates Z: 17 9.936 1.858 0.568 0.434 0.938 0.500 CB 0.974 17 residues pruned to eliminate duplicates Z: 26 14.707 1.853 0.530 0.338 0.920 0.440 CA 1.346 26 residues pruned to eliminate duplicates Z: 9 11.503 1.890 0.549 0.606 0.875 0.500 CB 1.435 9 residues pruned to eliminate duplicates Z: 6 5.164 1.545 0.477 0.620 0.800 0.600 CB 1.129 5 residues pruned to eliminate duplicates Z: 15 10.499 1.631 0.512 0.472 0.857 0.500 CA 1.366 15 residues pruned to eliminate duplicates 7 1.871 0.927 0.459 0.646 1.000 0.833 CB 0.493 ? Using tripeptides from previous cycle as seeds Z: 6 4.180 1.542 0.286 0.671 0.800 0.600 CB 1.007 6 residues pruned to eliminate duplicates Z: 6 2.789 1.326 0.551 0.290 0.800 0.800 N 0.960 Z: 7 2.990 1.258 0.784 0.370 0.833 0.500 N 0.750 5 residues pruned to eliminate duplicates Z: 12 13.864 1.699 0.696 0.864 1.000 0.727 CB 1.064 12 residues pruned to eliminate duplicates Z: 10 13.286 1.879 0.647 0.689 0.889 0.556 CB 1.355 11 residues pruned to eliminate duplicates Z: 10 16.009 1.823 0.897 0.887 0.889 0.667 CB 1.251 10 residues pruned to eliminate duplicates Z: 11 15.302 1.973 0.648 0.748 1.000 0.800 CB 1.193 11 residues pruned to eliminate duplicates Z: 10 9.299 1.895 0.527 0.687 0.667 0.556 CA 1.354 10 residues pruned to eliminate duplicates Z: 14 10.220 1.781 0.707 0.492 0.769 0.385 CA 1.221 14 residues pruned to eliminate duplicates Z: 12 13.485 1.862 0.685 0.700 0.909 0.545 CB 1.188 12 residues pruned to eliminate duplicates Z: 6 2.353 1.532 0.465 0.439 0.600 0.400 CB 0.831 7 residues pruned to eliminate duplicates Z: 12 14.440 1.918 0.352 0.661 1.000 0.818 CA 1.445 12 residues pruned to eliminate duplicates Z: 15 17.441 1.974 0.605 0.566 1.000 0.643 CA 1.380 15 residues pruned to eliminate duplicates Z: 8 14.784 2.144 0.214 0.857 1.000 0.714 CA 1.582 8 residues pruned to eliminate duplicates Z: 15 14.520 1.971 0.532 0.573 0.929 0.714 CB 1.290 15 residues pruned to eliminate duplicates Z: 14 20.310 2.050 0.555 0.662 1.000 0.846 CA 1.520 15 residues pruned to eliminate duplicates Z: 8 11.675 2.145 0.115 0.859 0.857 0.857 CA 1.585 8 residues pruned to eliminate duplicates Z: 16 14.713 1.903 0.554 0.504 0.933 0.600 CB 1.370 16 residues pruned to eliminate duplicates Z: 15 15.451 1.996 0.557 0.534 0.929 0.571 CB 1.384 15 residues pruned to eliminate duplicates Z: 10 9.824 1.799 0.629 0.754 0.889 0.778 CA 1.003 10 residues pruned to eliminate duplicates Z: 13 9.613 1.850 0.353 0.633 0.833 0.583 CA 1.174 11 residues pruned to eliminate duplicates Z: 6 2.818 1.573 0.413 0.590 0.800 0.400 CA 0.650 6 residues pruned to eliminate duplicates Z: 22 10.262 1.797 0.276 0.546 0.857 0.667 CB 1.089 22 residues pruned to eliminate duplicates Z: 25 12.537 1.785 0.355 0.514 0.875 0.583 CB 1.192 25 residues pruned to eliminate duplicates Z: 12 8.893 1.848 0.352 0.593 0.909 0.727 CA 1.079 12 residues pruned to eliminate duplicates Z: 18 7.110 1.834 0.111 0.464 0.882 0.529 CB 0.995 18 residues pruned to eliminate duplicates Z: 11 3.816 1.769 0.094 0.432 0.600 0.400 CA 1.114 11 residues pruned to eliminate duplicates Z: 8 5.413 1.929 0.079 0.568 1.000 0.286 CB 0.920 8 residues pruned to eliminate duplicates Z: 19 10.028 1.843 0.201 0.515 0.833 0.611 CB 1.263 19 residues pruned to eliminate duplicates Z: 28 14.340 1.810 0.482 0.517 0.852 0.519 CA 1.187 28 residues pruned to eliminate duplicates Z: 11 13.009 1.832 0.606 0.673 1.000 0.900 CB 1.192 11 residues pruned to eliminate duplicates Z: 15 15.272 1.857 0.591 0.577 1.000 0.714 CB 1.283 15 residues pruned to eliminate duplicates Z: 26 16.028 1.867 0.443 0.574 0.880 0.600 CA 1.259 26 residues pruned to eliminate duplicates Z: 18 11.595 1.850 0.366 0.519 0.882 0.647 CB 1.237 18 residues pruned to eliminate duplicates Z: 11 8.158 1.829 0.578 0.517 0.800 0.600 CB 1.099 11 residues pruned to eliminate duplicates Z: 26 14.251 1.843 0.379 0.544 0.960 0.720 CB 1.119 26 residues pruned to eliminate duplicates Z: 16 11.997 1.861 0.334 0.555 0.933 0.667 CB 1.267 16 residues pruned to eliminate duplicates Z: 27 15.492 1.847 0.370 0.549 0.962 0.615 CB 1.191 27 residues pruned to eliminate duplicates Z: 24 13.349 1.897 0.291 0.542 0.870 0.522 CB 1.255 24 residues pruned to eliminate duplicates Z: 48 20.995 1.867 0.467 0.523 0.894 0.596 CB 1.223 48 residues pruned to eliminate duplicates Z: 45 23.239 1.868 0.503 0.515 0.932 0.545 CB 1.319 49 residues pruned to eliminate duplicates Z: 8 7.460 1.623 0.482 0.507 1.000 0.714 CB 1.165 8 residues pruned to eliminate duplicates Z: 44 17.586 1.855 0.374 0.450 0.907 0.535 CB 1.221 44 residues pruned to eliminate duplicates Z: 22 11.404 1.798 0.384 0.497 0.810 0.524 CB 1.240 22 residues pruned to eliminate duplicates Z: 50 21.578 1.868 0.471 0.474 0.898 0.633 CB 1.283 50 residues pruned to eliminate duplicates Z: 22 12.642 1.861 0.400 0.511 0.810 0.571 CB 1.294 22 residues pruned to eliminate duplicates Z: 21 14.321 1.899 0.541 0.426 0.800 0.550 CB 1.477 21 residues pruned to eliminate duplicates Z: 12 5.624 1.573 0.368 0.334 0.727 0.273 CB 1.299 12 residues pruned to eliminate duplicates Z: 7 4.764 1.789 0.302 0.319 0.667 0.333 CA 1.529 7 residues pruned to eliminate duplicates Z: 24 13.833 1.825 0.546 0.438 0.783 0.435 CA 1.392 24 residues pruned to eliminate duplicates Z: 14 10.147 1.893 0.413 0.470 0.769 0.615 CA 1.410 14 residues pruned to eliminate duplicates Z: 31 10.947 1.710 0.440 0.327 0.767 0.600 CA 1.280 31 residues pruned to eliminate duplicates Z: 20 11.943 1.826 0.453 0.431 0.842 0.526 CA 1.318 20 residues pruned to eliminate duplicates Z: 47 20.554 1.852 0.422 0.475 0.891 0.543 CB 1.324 47 residues pruned to eliminate duplicates Z: 24 16.163 1.903 0.468 0.378 0.957 0.391 CA 1.438 24 residues pruned to eliminate duplicates Z: 22 19.096 1.935 0.690 0.434 0.905 0.524 CA 1.508 22 residues pruned to eliminate duplicates Z: 25 12.931 1.797 0.548 0.367 0.792 0.458 CA 1.383 25 residues pruned to eliminate duplicates Z: 26 16.047 1.855 0.544 0.339 0.920 0.480 CB 1.452 26 residues pruned to eliminate duplicates Z: 24 15.110 1.807 0.584 0.383 0.957 0.435 CA 1.303 24 residues pruned to eliminate duplicates Z: 19 10.815 1.881 0.611 0.327 0.778 0.556 CA 1.308 19 residues pruned to eliminate duplicates Z: 27 15.011 1.872 0.523 0.408 0.846 0.462 CA 1.344 27 residues pruned to eliminate duplicates Z: 41 22.155 1.947 0.599 0.401 0.900 0.475 CB 1.388 41 residues pruned to eliminate duplicates Z: 44 21.659 1.915 0.493 0.416 0.884 0.581 CA 1.427 44 residues pruned to eliminate duplicates Z: 24 13.418 1.940 0.433 0.331 0.913 0.435 CA 1.326 24 residues pruned to eliminate duplicates Z: 51 20.717 1.843 0.460 0.477 0.920 0.560 CB 1.211 51 residues pruned to eliminate duplicates Z: 43 21.044 1.927 0.488 0.392 0.905 0.524 CA 1.403 43 residues pruned to eliminate duplicates Z: 26 15.346 1.817 0.527 0.437 0.960 0.520 CB 1.230 26 residues pruned to eliminate duplicates Z: 25 15.091 1.887 0.493 0.411 0.875 0.458 CB 1.373 25 residues pruned to eliminate duplicates Z: 27 13.307 1.847 0.413 0.370 0.962 0.538 CB 1.196 27 residues pruned to eliminate duplicates Z: 26 14.227 1.901 0.509 0.395 0.920 0.640 CB 1.205 26 residues pruned to eliminate duplicates Z: 26 15.647 1.911 0.442 0.436 0.920 0.640 CB 1.319 26 residues pruned to eliminate duplicates Z: 19 11.713 1.942 0.434 0.326 0.889 0.500 CB 1.350 19 residues pruned to eliminate duplicates Z: 25 12.863 1.879 0.546 0.336 0.875 0.458 CB 1.236 25 residues pruned to eliminate duplicates Z: 19 15.492 1.916 0.572 0.405 1.000 0.556 CB 1.340 19 residues pruned to eliminate duplicates Z: 43 20.977 1.946 0.585 0.387 0.857 0.476 CB 1.380 43 residues pruned to eliminate duplicates Z: 33 17.392 1.835 0.641 0.407 0.906 0.594 CB 1.242 33 residues pruned to eliminate duplicates Z: 23 14.845 1.877 0.686 0.357 0.955 0.545 CB 1.223 23 residues pruned to eliminate duplicates Z: 25 14.232 1.911 0.525 0.376 0.958 0.500 CB 1.187 25 residues pruned to eliminate duplicates Z: 23 11.585 1.822 0.576 0.340 0.909 0.545 CB 1.127 23 residues pruned to eliminate duplicates Z: 59 23.686 1.871 0.532 0.413 0.879 0.448 CB 1.351 59 residues pruned to eliminate duplicates Z: 46 20.223 1.855 0.588 0.371 0.889 0.600 CB 1.322 46 residues pruned to eliminate duplicates Z: 29 11.216 1.823 0.375 0.344 0.893 0.500 CB 1.122 37 residues pruned to eliminate duplicates Z: 41 19.647 1.905 0.500 0.404 0.925 0.575 CB 1.301 41 residues pruned to eliminate duplicates Z: 43 18.041 1.903 0.392 0.417 0.857 0.548 CB 1.337 43 residues pruned to eliminate duplicates Z: 25 14.920 1.817 0.513 0.400 0.875 0.500 CB 1.407 25 residues pruned to eliminate duplicates Z: 41 15.571 1.823 0.432 0.391 0.825 0.550 CB 1.284 41 residues pruned to eliminate duplicates Z: 21 11.812 1.785 0.489 0.421 0.800 0.350 CA 1.349 22 residues pruned to eliminate duplicates 6 1.205 1.211 0.036 0.132 0.800 0.600 CA 0.850 ? Z: 6 2.555 1.168 0.310 0.519 0.800 0.400 N 0.915 Z: 6 6.480 1.952 0.402 0.446 0.800 0.400 CB 1.399 6 residues pruned to eliminate duplicates Z: 27 20.962 1.910 0.490 0.593 0.962 0.577 CB 1.374 27 residues pruned to eliminate duplicates Z: 26 22.527 1.982 0.492 0.639 0.920 0.680 CB 1.453 26 residues pruned to eliminate duplicates Z: 27 18.793 1.917 0.492 0.565 0.885 0.538 CB 1.368 27 residues pruned to eliminate duplicates Z: 27 18.393 1.925 0.460 0.594 0.885 0.538 CB 1.326 27 residues pruned to eliminate duplicates Z: 28 19.445 1.900 0.518 0.559 0.889 0.630 CB 1.379 28 residues pruned to eliminate duplicates Z: 27 19.552 1.945 0.445 0.592 0.923 0.538 CB 1.355 27 residues pruned to eliminate duplicates Z: 27 23.148 1.942 0.530 0.584 0.962 0.577 CB 1.465 27 residues pruned to eliminate duplicates Z: 27 20.108 1.938 0.465 0.577 0.923 0.615 CB 1.397 27 residues pruned to eliminate duplicates Z: 25 18.965 1.916 0.543 0.587 0.958 0.583 CB 1.257 25 residues pruned to eliminate duplicates Z: 26 21.337 1.960 0.545 0.627 0.920 0.560 CB 1.359 26 residues pruned to eliminate duplicates Z: 35 19.979 1.881 0.390 0.483 0.912 0.500 CB 1.462 35 residues pruned to eliminate duplicates Z: 28 22.728 1.930 0.679 0.603 0.889 0.593 CB 1.377 28 residues pruned to eliminate duplicates Z: 26 16.392 1.850 0.549 0.559 0.880 0.560 CB 1.229 26 residues pruned to eliminate duplicates Z: 27 23.097 1.940 0.570 0.622 0.923 0.692 CB 1.435 27 residues pruned to eliminate duplicates Z: 28 22.531 1.871 0.557 0.569 0.963 0.667 CB 1.445 28 residues pruned to eliminate duplicates Z: 27 20.816 1.923 0.565 0.603 0.885 0.692 CB 1.391 27 residues pruned to eliminate duplicates Z: 51 23.317 1.961 0.575 0.489 0.860 0.580 CB 1.254 51 residues pruned to eliminate duplicates Z: 22 19.372 2.048 0.814 0.403 0.905 0.571 CB 1.394 22 residues pruned to eliminate duplicates Z: 21 18.742 2.060 0.630 0.439 0.950 0.400 CB 1.399 21 residues pruned to eliminate duplicates Z: 21 19.103 2.107 0.699 0.401 0.900 0.350 CB 1.471 21 residues pruned to eliminate duplicates Z: 29 18.177 2.015 0.673 0.441 0.786 0.429 CB 1.378 29 residues pruned to eliminate duplicates Z: 7 8.072 2.174 0.776 0.303 0.833 0.333 CB 1.276 7 residues pruned to eliminate duplicates Z: 22 18.018 2.064 0.605 0.413 0.952 0.524 CB 1.365 22 residues pruned to eliminate duplicates Z: 24 18.276 2.022 0.748 0.392 0.870 0.304 CB 1.390 24 residues pruned to eliminate duplicates Z: 45 22.694 2.010 0.630 0.388 0.864 0.614 CB 1.361 45 residues pruned to eliminate duplicates Z: 44 26.950 2.044 0.647 0.426 0.907 0.535 CB 1.452 44 residues pruned to eliminate duplicates Z: 29 17.035 1.987 0.619 0.392 0.786 0.500 CA 1.429 29 residues pruned to eliminate duplicates Z: 22 17.828 2.064 0.537 0.397 0.952 0.429 CB 1.435 22 residues pruned to eliminate duplicates Z: 21 21.007 2.099 0.794 0.414 0.900 0.350 CA 1.516 21 residues pruned to eliminate duplicates Z: 58 24.770 1.933 0.583 0.406 0.877 0.421 CB 1.350 65 residues pruned to eliminate duplicates Z: 43 23.100 2.017 0.578 0.431 0.881 0.548 CA 1.365 43 residues pruned to eliminate duplicates Z: 23 17.326 2.044 0.784 0.389 0.864 0.500 CB 1.320 23 residues pruned to eliminate duplicates Z: 21 19.270 2.071 0.749 0.411 0.900 0.400 CB 1.451 21 residues pruned to eliminate duplicates Z: 18 12.276 1.711 0.535 0.376 0.882 0.529 CB 1.467 24 residues pruned to eliminate duplicates Z: 9 18.326 1.886 0.980 0.527 1.000 0.500 CA 1.689 9 residues pruned to eliminate duplicates Z: 29 18.311 2.025 0.542 0.416 0.857 0.536 CB 1.411 29 residues pruned to eliminate duplicates Z: 31 14.260 1.951 0.418 0.357 0.800 0.433 CB 1.373 31 residues pruned to eliminate duplicates Z: 13 7.053 1.892 0.338 0.401 0.833 0.583 CB 1.072 13 residues pruned to eliminate duplicates Z: 29 16.832 2.028 0.398 0.392 0.893 0.393 CB 1.409 29 residues pruned to eliminate duplicates Z: 29 12.057 1.881 0.446 0.358 0.786 0.464 CB 1.242 29 residues pruned to eliminate duplicates Z: 21 11.870 1.960 0.415 0.344 0.900 0.500 CA 1.260 21 residues pruned to eliminate duplicates Z: 17 14.270 2.042 0.513 0.401 0.938 0.625 CB 1.367 17 residues pruned to eliminate duplicates Z: 37 16.310 1.895 0.468 0.378 0.861 0.472 CB 1.291 37 residues pruned to eliminate duplicates Z: 12 11.724 1.989 0.385 0.334 1.000 0.545 CB 1.537 12 residues pruned to eliminate duplicates Z: 15 11.829 1.824 0.631 0.312 0.929 0.571 CA 1.409 15 residues pruned to eliminate duplicates Z: 20 17.378 2.015 0.727 0.377 0.947 0.579 CB 1.378 20 residues pruned to eliminate duplicates Z: 30 21.268 1.981 0.577 0.400 0.966 0.483 CB 1.456 30 residues pruned to eliminate duplicates Z: 20 19.185 2.034 0.736 0.361 1.000 0.526 CA 1.447 20 residues pruned to eliminate duplicates Z: 23 14.981 1.926 0.583 0.343 1.000 0.409 CB 1.243 23 residues pruned to eliminate duplicates Z: 24 17.083 1.933 0.661 0.381 0.957 0.565 CB 1.317 24 residues pruned to eliminate duplicates Z: 21 15.920 1.978 0.756 0.402 0.850 0.700 CB 1.336 21 residues pruned to eliminate duplicates Z: 34 18.624 1.981 0.514 0.451 0.909 0.636 CB 1.249 34 residues pruned to eliminate duplicates Z: 21 12.791 1.959 0.417 0.343 0.900 0.500 CB 1.358 21 residues pruned to eliminate duplicates Z: 24 15.934 1.898 0.651 0.377 0.913 0.478 CB 1.324 24 residues pruned to eliminate duplicates Z: 45 24.375 1.932 0.485 0.483 0.955 0.477 CB 1.365 45 residues pruned to eliminate duplicates Z: 31 20.422 1.927 0.602 0.382 0.967 0.500 CA 1.417 25 residues pruned to eliminate duplicates Z: 7 5.293 1.786 0.780 0.312 0.667 0.167 N 1.256 Z: 6 3.282 1.317 0.616 0.435 1.000 0.800 N 0.737 5 residues pruned to eliminate duplicates Z: 6 2.632 1.375 0.291 0.365 0.800 0.600 N 0.958 5 residues pruned to eliminate duplicates Z: 6 2.369 1.376 0.623 0.315 0.800 0.400 CB 0.727 15 residues pruned to eliminate duplicates Z: 33 16.618 1.902 0.428 0.359 0.906 0.500 CB 1.390 33 residues pruned to eliminate duplicates Z: 24 12.876 1.812 0.481 0.385 0.826 0.565 CB 1.369 24 residues pruned to eliminate duplicates Z: 31 14.117 1.908 0.424 0.363 0.833 0.567 CB 1.319 26 residues pruned to eliminate duplicates 202 residues left after pruning, divided into chains as follows: A: 11 B: 9 C: 15 D: 82 E: 75 F: 10 CC for partial structure against native data = 34.42 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.325, Connect. = 0.671 for dens.mod. cycle 1 = 0.300, Contrast = 0.382, Connect. = 0.704 for dens.mod. cycle 2 = 0.300, Contrast = 0.448, Connect. = 0.736 for dens.mod. cycle 3 = 0.300, Contrast = 0.455, Connect. = 0.739 for dens.mod. cycle 4 = 0.300, Contrast = 0.464, Connect. = 0.743 for dens.mod. cycle 5 = 0.300, Contrast = 0.470, Connect. = 0.745 for dens.mod. cycle 6 = 0.300, Contrast = 0.476, Connect. = 0.747 for dens.mod. cycle 7 = 0.300, Contrast = 0.480, Connect. = 0.749 for dens.mod. cycle 8 = 0.300, Contrast = 0.485, Connect. = 0.751 for dens.mod. cycle 9 = 0.300, Contrast = 0.488, Connect. = 0.753 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1444 peaks > 0.5 sigma used to seed fragment search Space for about 280 unique residues taking solvent into account 303 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 16.624 1.764 0.765 0.903 1.000 0.700 CA 1.203 B: 11 15.084 1.811 0.459 0.809 1.000 0.700 CA 1.378 C: 11 15.383 1.761 0.646 0.870 1.000 0.800 CA 1.224 11 residues pruned to eliminate duplicates D: 11 13.273 1.781 0.517 0.913 1.000 0.700 CA 1.100 11 residues pruned to eliminate duplicates E: 37 20.485 1.861 0.391 0.606 0.917 0.556 CB 1.301 F: 6 5.028 1.755 0.314 0.389 0.800 0.200 CB 1.371 G: 22 17.342 2.023 0.685 0.478 0.810 0.333 CA 1.402 5 residues pruned to eliminate duplicates H: 9 14.663 2.094 0.314 0.882 0.875 0.750 CA 1.559 10 residues pruned to eliminate duplicates I: 26 14.838 1.807 0.542 0.360 0.960 0.520 CA 1.289 6 residues pruned to eliminate duplicates J: 11 11.337 1.738 0.436 0.864 0.800 0.600 CA 1.317 11 residues pruned to eliminate duplicates K: 10 12.272 1.754 0.642 0.736 1.000 0.778 CB 1.149 L: 24 16.429 2.052 0.487 0.429 0.870 0.565 CB 1.390 24 residues pruned to eliminate duplicates M: 20 12.087 1.866 0.575 0.378 0.895 0.579 CB 1.201 N: 10 12.540 1.917 0.484 0.896 0.889 0.444 CA 1.184 11 residues pruned to eliminate duplicates O: 9 9.795 1.920 0.713 0.580 0.750 0.625 CB 1.300 P: 12 12.555 1.596 0.755 0.841 1.000 0.545 CB 1.008 12 residues pruned to eliminate duplicates Q: 26 11.572 1.831 0.536 0.360 0.840 0.440 CB 1.139 21 residues pruned to eliminate duplicates R: 11 15.652 1.786 0.581 0.925 1.000 0.900 CA 1.231 11 residues pruned to eliminate duplicates S: 36 18.819 1.878 0.415 0.483 0.914 0.571 CB 1.332 22 residues pruned to eliminate duplicates T: 28 19.659 1.925 0.456 0.594 0.889 0.593 CB 1.389 28 residues pruned to eliminate duplicates U: 13 6.019 1.668 0.558 0.286 0.750 0.583 CB 1.134 V: 7 4.932 1.582 1.016 0.413 0.667 0.500 CB 1.037 6 residues pruned to eliminate duplicates W: 11 14.772 1.783 0.503 0.863 1.000 0.900 CA 1.279 11 residues pruned to eliminate duplicates X: 14 8.199 1.854 0.126 0.502 0.923 0.769 CB 1.178 16 residues pruned to eliminate duplicates Y: 14 11.163 1.735 0.312 0.564 0.923 0.615 CA 1.385 14 residues pruned to eliminate duplicates Z: 25 13.844 1.743 0.491 0.430 0.958 0.625 CB 1.220 24 residues pruned to eliminate duplicates Z: 26 17.619 1.899 0.588 0.539 0.800 0.560 CB 1.406 26 residues pruned to eliminate duplicates Z: 27 23.485 1.976 0.623 0.588 0.962 0.538 CB 1.372 27 residues pruned to eliminate duplicates Z: 12 5.821 1.765 0.411 0.328 0.818 0.273 CB 1.040 19 residues pruned to eliminate duplicates Z: 17 16.401 1.807 0.571 0.598 0.938 0.625 CB 1.403 17 residues pruned to eliminate duplicates Z: 27 23.396 1.981 0.465 0.630 0.962 0.654 CB 1.455 27 residues pruned to eliminate duplicates Z: 15 11.261 1.873 0.575 0.453 0.786 0.643 CB 1.363 10 residues pruned to eliminate duplicates Z: 28 17.387 2.011 0.514 0.443 0.852 0.556 CB 1.368 28 residues pruned to eliminate duplicates Z: 16 12.241 1.872 0.348 0.437 1.000 0.400 CA 1.338 Z: 26 18.396 1.883 0.663 0.519 0.880 0.680 CB 1.311 47 residues pruned to eliminate duplicates Z: 26 17.333 1.889 0.393 0.600 0.880 0.640 CB 1.360 26 residues pruned to eliminate duplicates Z: 30 17.555 1.906 0.455 0.564 0.828 0.552 CB 1.336 30 residues pruned to eliminate duplicates Z: 29 13.292 1.767 0.665 0.435 0.857 0.571 CB 1.065 10 residues pruned to eliminate duplicates Z: 23 19.098 1.877 0.772 0.412 0.955 0.591 CB 1.406 20 residues pruned to eliminate duplicates Z: 7 5.334 1.483 0.250 0.564 1.000 0.333 CA 1.104 7 residues pruned to eliminate duplicates Z: 27 15.650 1.887 0.540 0.524 0.808 0.538 CB 1.277 27 residues pruned to eliminate duplicates Z: 15 9.634 1.858 0.255 0.509 0.857 0.643 CB 1.277 Z: 8 4.007 1.822 -0.347 0.766 1.000 0.857 CB 1.006 Z: 15 11.079 1.854 0.530 0.562 0.786 0.429 CA 1.252 15 residues pruned to eliminate duplicates Z: 16 11.299 1.862 0.329 0.459 0.867 0.400 CA 1.418 16 residues pruned to eliminate duplicates Z: 21 19.012 2.057 0.711 0.427 0.900 0.450 CB 1.447 21 residues pruned to eliminate duplicates Z: 13 8.836 1.705 0.745 0.408 0.667 0.583 CA 1.416 13 residues pruned to eliminate duplicates Z: 23 14.874 1.911 0.318 0.409 0.955 0.636 CA 1.451 23 residues pruned to eliminate duplicates Z: 8 5.247 1.956 -0.011 0.531 0.857 0.571 CB 1.160 Z: 10 13.821 1.920 0.632 0.855 0.778 0.667 CA 1.395 10 residues pruned to eliminate duplicates Z: 14 10.151 1.899 0.554 0.453 0.846 0.692 CB 1.183 14 residues pruned to eliminate duplicates Z: 20 11.256 1.844 0.584 0.303 0.737 0.526 CB 1.494 15 residues pruned to eliminate duplicates Z: 24 13.694 1.882 0.587 0.408 0.783 0.522 CA 1.345 24 residues pruned to eliminate duplicates Z: 28 13.712 1.745 0.455 0.476 0.852 0.481 CB 1.250 28 residues pruned to eliminate duplicates Z: 10 5.873 1.418 0.474 0.419 0.889 0.556 C 1.147 Z: 21 15.784 1.847 0.618 0.432 1.000 0.500 CB 1.266 20 residues pruned to eliminate duplicates Z: 18 12.793 1.855 0.456 0.567 0.882 0.588 CB 1.220 11 residues pruned to eliminate duplicates Z: 25 14.171 1.816 0.661 0.498 0.750 0.500 CB 1.282 24 residues pruned to eliminate duplicates Z: 27 17.902 1.968 0.450 0.618 0.846 0.654 CB 1.301 27 residues pruned to eliminate duplicates Z: 33 15.682 1.803 0.608 0.348 0.875 0.500 CA 1.288 53 residues pruned to eliminate duplicates Z: 16 15.325 1.950 0.403 0.652 0.933 0.800 CA 1.344 17 residues pruned to eliminate duplicates Z: 24 14.236 1.856 0.539 0.344 0.913 0.652 CB 1.350 23 residues pruned to eliminate duplicates Z: 28 22.901 1.948 0.572 0.602 0.963 0.630 CB 1.357 28 residues pruned to eliminate duplicates 7 1.886 1.388 -0.218 0.513 0.667 0.500 C 1.049 ? Z: 30 12.575 1.795 0.367 0.469 0.828 0.552 CB 1.187 30 residues pruned to eliminate duplicates Z: 10 8.539 1.871 0.317 0.573 0.778 0.667 CB 1.384 Z: 44 20.305 1.892 0.470 0.371 0.884 0.535 CB 1.447 44 residues pruned to eliminate duplicates Z: 8 3.626 1.414 0.361 0.422 0.857 0.286 C 0.901 Z: 21 12.088 1.938 0.338 0.381 0.800 0.550 CB 1.479 18 residues pruned to eliminate duplicates Z: 14 9.969 1.824 0.404 0.498 0.846 0.692 CB 1.279 10 residues pruned to eliminate duplicates Z: 6 3.668 1.198 0.565 0.570 0.800 0.400 C 1.022 Z: 6 5.526 1.748 0.314 0.656 0.800 0.400 CB 1.164 Z: 8 2.419 1.481 0.243 0.286 0.714 0.286 CB 0.886 Z: 8 5.197 1.589 0.364 0.612 0.857 0.714 CA 0.951 8 residues pruned to eliminate duplicates Z: 14 10.672 1.828 0.304 0.627 1.000 0.615 CB 1.102 16 residues pruned to eliminate duplicates Z: 7 5.686 1.831 0.287 0.577 1.000 0.667 CA 0.915 7 residues pruned to eliminate duplicates Z: 14 8.654 1.904 0.290 0.468 0.769 0.615 CB 1.312 14 residues pruned to eliminate duplicates Z: 29 16.325 1.981 0.530 0.350 0.893 0.393 CB 1.342 29 residues pruned to eliminate duplicates Z: 17 10.080 1.789 0.343 0.495 0.875 0.500 CB 1.205 17 residues pruned to eliminate duplicates Z: 7 5.062 1.576 0.139 0.680 1.000 0.500 CB 0.975 7 residues pruned to eliminate duplicates Z: 28 16.962 1.848 0.570 0.529 0.852 0.407 CB 1.284 28 residues pruned to eliminate duplicates Z: 12 13.626 1.660 0.760 0.920 0.909 0.636 CA 1.089 12 residues pruned to eliminate duplicates Z: 6 7.404 1.865 0.417 0.634 1.000 0.800 CB 1.105 6 residues pruned to eliminate duplicates Z: 6 2.012 1.598 0.003 0.531 0.600 0.600 CB 0.907 6 residues pruned to eliminate duplicates Z: 8 3.884 1.844 -0.307 0.611 0.857 0.571 CB 1.206 8 residues pruned to eliminate duplicates Z: 9 10.144 1.889 0.602 0.683 0.875 0.625 CB 1.145 9 residues pruned to eliminate duplicates Z: 7 10.534 1.844 0.393 0.694 1.000 0.833 CA 1.402 7 residues pruned to eliminate duplicates Z: 9 5.755 1.784 0.232 0.498 0.875 0.500 CB 1.060 9 residues pruned to eliminate duplicates Z: 11 3.400 1.528 0.472 0.218 0.600 0.400 CB 1.110 11 residues pruned to eliminate duplicates Z: 16 7.895 1.649 0.441 0.360 0.867 0.667 CB 1.152 16 residues pruned to eliminate duplicates Z: 26 14.748 1.834 0.411 0.541 0.920 0.440 CB 1.189 26 residues pruned to eliminate duplicates Z: 9 2.824 1.442 0.325 0.392 0.625 0.500 O 0.937 9 residues pruned to eliminate duplicates Z: 22 23.631 1.991 0.504 0.702 1.000 0.714 CB 1.433 22 residues pruned to eliminate duplicates Z: 6 6.827 1.737 0.492 0.602 0.800 0.800 CB 1.336 6 residues pruned to eliminate duplicates Z: 12 8.394 1.673 0.689 0.587 0.727 0.455 CA 1.133 12 residues pruned to eliminate duplicates Z: 10 5.501 1.664 0.380 0.363 0.778 0.667 CA 1.190 10 residues pruned to eliminate duplicates Z: 6 6.848 1.630 0.418 0.602 1.000 0.800 CB 1.202 Z: 6 3.947 1.370 0.553 0.592 0.800 0.600 CB 0.950 Z: 25 17.909 1.926 0.405 0.577 0.917 0.583 CB 1.368 25 residues pruned to eliminate duplicates Z: 13 10.076 1.826 0.225 0.581 0.833 0.583 CA 1.444 13 residues pruned to eliminate duplicates Z: 10 15.513 1.965 0.592 0.893 1.000 0.556 CA 1.186 10 residues pruned to eliminate duplicates Z: 10 2.898 1.586 0.577 0.218 0.667 0.444 CB 0.807 10 residues pruned to eliminate duplicates Z: 6 3.804 1.759 -0.086 0.420 1.000 0.600 CB 1.151 6 residues pruned to eliminate duplicates Z: 14 12.095 1.867 0.442 0.536 0.846 0.692 CA 1.422 14 residues pruned to eliminate duplicates Z: 8 2.343 1.514 0.060 0.337 0.571 0.571 CA 1.154 Z: 6 2.556 1.441 0.278 0.418 0.800 0.600 N 0.845 6 residues pruned to eliminate duplicates Z: 13 6.988 1.815 0.381 0.282 0.917 0.667 CB 1.124 13 residues pruned to eliminate duplicates Z: 13 12.944 1.714 0.789 0.581 0.917 0.583 CA 1.230 13 residues pruned to eliminate duplicates Z: 7 3.866 1.495 0.400 0.637 0.833 0.500 CB 0.796 Z: 15 14.151 1.840 0.560 0.536 0.929 0.643 CA 1.370 15 residues pruned to eliminate duplicates Z: 11 2.647 1.583 0.295 0.153 0.600 0.400 CA 1.043 11 residues pruned to eliminate duplicates Z: 12 8.801 1.847 0.252 0.503 0.818 0.636 CB 1.399 12 residues pruned to eliminate duplicates Z: 14 10.132 1.843 0.277 0.509 0.846 0.692 CB 1.399 14 residues pruned to eliminate duplicates Z: 29 16.977 1.946 0.460 0.448 0.857 0.500 CB 1.390 29 residues pruned to eliminate duplicates Z: 24 17.076 1.955 0.380 0.545 0.913 0.652 CB 1.384 24 residues pruned to eliminate duplicates Z: 9 3.888 1.443 0.328 0.440 0.750 0.500 O 1.018 9 residues pruned to eliminate duplicates Z: 9 4.643 1.930 0.310 0.336 0.750 0.500 CB 1.036 9 residues pruned to eliminate duplicates Z: 14 8.902 1.791 0.050 0.614 0.923 0.769 CB 1.277 14 residues pruned to eliminate duplicates Z: 6 5.051 1.675 0.724 0.438 0.600 0.400 CA 1.389 6 residues pruned to eliminate duplicates Z: 15 9.069 1.693 0.461 0.250 1.000 0.214 CB 1.306 15 residues pruned to eliminate duplicates Z: 26 18.553 1.876 0.435 0.555 0.960 0.560 CB 1.360 26 residues pruned to eliminate duplicates Z: 14 8.919 1.921 0.240 0.509 0.769 0.615 CB 1.338 14 residues pruned to eliminate duplicates Z: 10 7.181 1.738 0.850 0.362 0.778 0.667 CB 1.111 10 residues pruned to eliminate duplicates Z: 7 3.574 1.632 0.278 0.564 0.833 0.667 CB 0.789 4 residues pruned to eliminate duplicates Z: 10 18.814 1.951 0.640 0.915 0.889 0.556 CA 1.558 10 residues pruned to eliminate duplicates Z: 10 4.649 1.610 0.276 0.303 0.889 0.556 CA 1.057 9 residues pruned to eliminate duplicates Z: 30 12.035 1.866 0.476 0.384 0.793 0.483 CB 1.158 30 residues pruned to eliminate duplicates Z: 6 3.031 1.572 0.246 0.295 0.800 0.600 CB 1.088 6 residues pruned to eliminate duplicates Z: 7 3.928 1.402 0.345 0.520 0.833 0.500 CB 1.000 Z: 25 12.015 1.790 0.520 0.395 0.875 0.583 CB 1.151 25 residues pruned to eliminate duplicates Z: 34 20.006 1.959 0.618 0.446 0.879 0.576 CA 1.321 34 residues pruned to eliminate duplicates Z: 6 3.294 1.385 0.208 0.664 1.000 1.000 CB 0.756 6 residues pruned to eliminate duplicates Z: 6 2.357 1.449 0.540 0.299 0.600 0.400 N 0.985 Z: 9 5.258 1.651 0.497 0.467 0.750 0.625 CA 1.037 9 residues pruned to eliminate duplicates Z: 10 6.800 1.717 0.238 0.485 1.000 0.556 CB 1.083 10 residues pruned to eliminate duplicates Z: 24 20.616 2.078 0.519 0.476 1.000 0.478 CB 1.396 24 residues pruned to eliminate duplicates Z: 20 15.589 1.930 0.619 0.416 0.947 0.526 CA 1.320 20 residues pruned to eliminate duplicates Z: 27 18.322 1.901 0.448 0.591 0.885 0.692 CB 1.353 27 residues pruned to eliminate duplicates Z: 10 4.029 1.559 0.377 0.216 0.889 0.444 CB 0.982 10 residues pruned to eliminate duplicates Z: 6 2.442 1.537 0.018 0.213 1.000 0.400 CA 0.979 Z: 7 4.170 1.535 0.562 0.528 0.833 0.667 CB 0.829 Z: 8 2.378 1.737 -0.139 0.394 0.857 0.571 CB 0.784 8 residues pruned to eliminate duplicates Z: 8 6.034 1.715 0.166 0.547 0.857 0.857 CB 1.270 Z: 7 2.787 1.352 0.303 0.389 0.833 0.333 CB 0.871 Z: 52 24.197 1.974 0.559 0.411 0.882 0.510 CB 1.370 90 residues pruned to eliminate duplicates Z: 7 2.458 1.395 0.642 0.434 0.667 0.333 CA 0.704 Z: 8 5.717 1.865 0.336 0.436 0.714 0.571 CB 1.296 8 residues pruned to eliminate duplicates Z: 17 8.989 1.705 0.346 0.457 0.812 0.375 CB 1.259 Z: 23 10.675 1.778 0.424 0.356 0.909 0.364 CA 1.154 23 residues pruned to eliminate duplicates Z: 11 9.314 1.713 0.439 0.833 0.900 0.700 CA 0.997 11 residues pruned to eliminate duplicates Z: 12 7.558 1.733 0.350 0.338 0.909 0.455 CA 1.279 12 residues pruned to eliminate duplicates Z: 6 3.240 1.394 0.189 0.650 0.800 0.600 CA 0.951 11 1.924 1.417 0.081 0.267 0.800 0.400 CB 0.648 ? Z: 22 16.821 1.988 0.613 0.469 0.952 0.381 CB 1.241 22 residues pruned to eliminate duplicates Z: 8 10.494 1.886 0.407 0.651 1.000 0.571 CB 1.299 8 residues pruned to eliminate duplicates Z: 11 7.424 1.724 0.363 0.727 0.900 0.800 CB 0.904 11 residues pruned to eliminate duplicates Z: 13 8.755 1.757 0.528 0.501 0.833 0.750 CA 1.128 13 residues pruned to eliminate duplicates Z: 6 3.762 1.372 0.537 0.539 0.800 0.800 CB 0.960 Z: 7 2.493 1.479 0.479 0.297 0.667 0.500 CB 0.875 7 residues pruned to eliminate duplicates Z: 9 3.380 1.464 0.372 0.279 0.750 0.500 CA 1.018 Z: 6 4.454 1.592 0.547 0.336 0.800 0.400 CA 1.209 Z: 24 18.253 1.892 0.456 0.656 0.826 0.652 CB 1.446 24 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.045 1.481 0.658 0.403 1.000 0.400 CB 1.017 6 residues pruned to eliminate duplicates Z: 15 10.809 1.842 0.344 0.514 0.857 0.571 CB 1.342 15 residues pruned to eliminate duplicates Z: 6 3.817 1.553 0.427 0.392 0.800 0.600 CA 1.080 6 residues pruned to eliminate duplicates Z: 15 12.116 1.817 0.510 0.492 0.857 0.429 CB 1.389 14 residues pruned to eliminate duplicates Z: 8 3.695 1.462 0.364 0.333 0.857 0.571 N 0.980 8 residues pruned to eliminate duplicates Z: 25 9.395 1.724 0.464 0.349 0.875 0.375 CB 1.023 15 residues pruned to eliminate duplicates Z: 10 20.178 1.995 0.762 0.919 1.000 0.889 CA 1.349 10 residues pruned to eliminate duplicates Z: 11 14.542 1.876 0.662 0.780 0.800 0.700 CA 1.441 11 residues pruned to eliminate duplicates Z: 11 13.816 1.885 0.809 0.732 0.800 0.700 CA 1.300 11 residues pruned to eliminate duplicates Z: 11 11.921 1.875 0.743 0.726 0.800 0.700 CB 1.176 11 residues pruned to eliminate duplicates Z: 12 11.153 1.860 0.746 0.691 0.818 0.636 CB 1.062 12 residues pruned to eliminate duplicates Z: 11 13.253 1.885 0.773 0.725 0.800 0.700 CA 1.279 11 residues pruned to eliminate duplicates Z: 11 9.762 1.852 0.569 0.718 0.700 0.500 CB 1.246 11 residues pruned to eliminate duplicates Z: 15 18.729 2.066 0.492 0.640 1.000 0.857 CA 1.424 23 residues pruned to eliminate duplicates Z: 7 2.902 1.572 0.415 0.182 0.833 0.500 CA 0.937 7 residues pruned to eliminate duplicates Z: 18 13.502 1.880 0.469 0.546 0.882 0.588 CB 1.285 18 residues pruned to eliminate duplicates Z: 18 14.307 1.864 0.478 0.563 0.882 0.647 CB 1.343 17 residues pruned to eliminate duplicates Z: 12 16.594 1.849 0.685 0.725 1.000 0.636 CA 1.311 12 residues pruned to eliminate duplicates Z: 17 13.287 1.919 0.462 0.555 0.875 0.625 CA 1.282 17 residues pruned to eliminate duplicates Z: 19 12.442 1.863 0.474 0.508 0.833 0.611 CB 1.271 19 residues pruned to eliminate duplicates Z: 17 12.587 1.896 0.446 0.537 0.875 0.562 CA 1.265 17 residues pruned to eliminate duplicates Z: 17 16.723 1.945 0.534 0.561 0.938 0.625 CB 1.409 18 residues pruned to eliminate duplicates Z: 11 14.356 1.842 0.593 0.816 0.800 0.600 CB 1.470 11 residues pruned to eliminate duplicates Z: 15 18.290 2.047 0.597 0.599 0.929 0.571 CB 1.466 15 residues pruned to eliminate duplicates Z: 17 15.416 1.957 0.496 0.594 0.875 0.500 CB 1.375 17 residues pruned to eliminate duplicates Z: 8 10.997 1.946 0.618 0.726 1.000 0.429 CA 1.077 8 residues pruned to eliminate duplicates Z: 11 9.584 1.832 0.490 0.537 0.900 0.600 CB 1.190 11 residues pruned to eliminate duplicates Z: 12 9.176 1.786 0.631 0.562 0.909 0.727 CA 0.984 12 residues pruned to eliminate duplicates Z: 7 8.689 1.962 0.514 0.719 1.000 0.667 CA 0.980 7 residues pruned to eliminate duplicates Z: 19 9.335 1.844 0.243 0.564 0.722 0.500 CB 1.248 19 residues pruned to eliminate duplicates Z: 8 8.217 1.861 0.491 0.670 0.857 0.571 CA 1.116 8 residues pruned to eliminate duplicates Z: 10 10.106 1.775 0.623 0.667 0.889 0.667 CA 1.128 10 residues pruned to eliminate duplicates Z: 6 3.445 1.740 0.075 0.429 0.800 0.800 CA 1.108 Z: 7 6.544 1.673 0.884 0.505 0.833 0.833 CB 1.012 Z: 7 5.464 1.531 0.298 0.464 1.000 0.667 CA 1.165 7 residues pruned to eliminate duplicates Z: 17 11.448 1.766 0.241 0.578 0.938 0.625 CA 1.293 30 residues pruned to eliminate duplicates Z: 23 14.425 1.721 0.652 0.415 0.955 0.500 CA 1.239 23 residues pruned to eliminate duplicates Z: 14 12.772 1.851 0.378 0.542 1.000 0.615 CA 1.334 14 residues pruned to eliminate duplicates Z: 47 24.109 1.913 0.534 0.524 0.913 0.543 CB 1.296 45 residues pruned to eliminate duplicates Z: 7 9.872 1.758 0.631 0.562 1.000 0.667 CA 1.324 7 residues pruned to eliminate duplicates Z: 60 24.362 1.864 0.507 0.413 0.915 0.542 CB 1.351 60 residues pruned to eliminate duplicates Z: 24 15.884 1.928 0.608 0.383 0.870 0.522 CB 1.392 24 residues pruned to eliminate duplicates Z: 21 14.728 1.937 0.529 0.318 0.950 0.400 CB 1.430 21 residues pruned to eliminate duplicates Z: 26 14.584 1.865 0.586 0.342 0.880 0.400 CA 1.330 26 residues pruned to eliminate duplicates Z: 21 15.742 2.005 0.471 0.390 0.900 0.500 CA 1.489 21 residues pruned to eliminate duplicates Z: 27 14.487 1.854 0.454 0.317 0.885 0.423 CB 1.458 27 residues pruned to eliminate duplicates Z: 32 15.823 1.836 0.433 0.450 0.935 0.581 CA 1.216 32 residues pruned to eliminate duplicates Z: 21 13.348 1.993 0.279 0.410 0.900 0.450 CB 1.429 21 residues pruned to eliminate duplicates Z: 22 14.432 1.909 0.632 0.386 0.857 0.429 CA 1.331 22 residues pruned to eliminate duplicates Z: 23 15.541 1.932 0.547 0.383 0.909 0.455 CA 1.380 23 residues pruned to eliminate duplicates Z: 20 14.800 1.841 0.521 0.415 0.947 0.526 CB 1.398 20 residues pruned to eliminate duplicates Z: 23 15.585 1.938 0.570 0.368 0.909 0.500 CB 1.383 23 residues pruned to eliminate duplicates Z: 21 17.750 1.970 0.504 0.434 1.000 0.500 CB 1.435 21 residues pruned to eliminate duplicates Z: 21 12.727 1.710 0.725 0.375 0.850 0.400 CA 1.297 21 residues pruned to eliminate duplicates Z: 24 12.318 1.941 0.519 0.350 0.739 0.478 CA 1.387 24 residues pruned to eliminate duplicates Z: 22 17.381 2.011 0.537 0.421 0.905 0.524 CB 1.472 22 residues pruned to eliminate duplicates Z: 22 16.549 1.975 0.443 0.433 0.905 0.619 CA 1.501 22 residues pruned to eliminate duplicates Z: 29 12.427 1.747 0.480 0.344 0.857 0.536 CB 1.255 29 residues pruned to eliminate duplicates Z: 42 19.901 1.946 0.421 0.348 0.927 0.439 CB 1.429 42 residues pruned to eliminate duplicates Z: 38 19.193 1.926 0.430 0.381 0.919 0.486 CA 1.414 38 residues pruned to eliminate duplicates Z: 45 18.915 1.899 0.413 0.354 0.886 0.523 CB 1.404 45 residues pruned to eliminate duplicates Z: 43 19.420 1.923 0.504 0.348 0.857 0.476 CB 1.425 43 residues pruned to eliminate duplicates Z: 21 10.460 1.856 0.389 0.285 0.950 0.300 CA 1.217 28 residues pruned to eliminate duplicates Z: 22 10.534 1.888 0.285 0.336 0.857 0.429 CB 1.322 22 residues pruned to eliminate duplicates Z: 37 15.526 1.883 0.327 0.399 0.889 0.500 CB 1.297 38 residues pruned to eliminate duplicates Z: 7 4.130 1.469 0.841 0.418 1.000 0.833 CB 0.679 7 residues pruned to eliminate duplicates Z: 28 13.335 1.781 0.517 0.445 0.963 0.630 CB 1.045 28 residues pruned to eliminate duplicates Z: 45 18.766 1.874 0.471 0.399 0.886 0.545 CB 1.288 45 residues pruned to eliminate duplicates Z: 32 13.850 1.861 0.492 0.344 0.871 0.516 CB 1.219 32 residues pruned to eliminate duplicates Z: 24 12.903 1.844 0.560 0.364 0.870 0.435 CB 1.244 24 residues pruned to eliminate duplicates Z: 39 16.675 1.843 0.461 0.386 0.895 0.526 CB 1.268 39 residues pruned to eliminate duplicates Z: 23 12.274 1.818 0.597 0.368 0.864 0.636 CB 1.202 23 residues pruned to eliminate duplicates Z: 17 11.415 1.933 0.486 0.392 0.812 0.625 CA 1.371 17 residues pruned to eliminate duplicates Z: 19 14.121 1.851 0.501 0.399 1.000 0.444 CB 1.333 19 residues pruned to eliminate duplicates Z: 49 18.479 1.803 0.560 0.341 0.875 0.458 CA 1.290 49 residues pruned to eliminate duplicates Z: 37 15.810 1.885 0.469 0.417 0.806 0.417 CB 1.288 37 residues pruned to eliminate duplicates Z: 37 15.349 1.871 0.322 0.405 0.861 0.472 CB 1.327 37 residues pruned to eliminate duplicates Z: 15 9.758 1.938 0.226 0.465 0.786 0.429 CB 1.448 15 residues pruned to eliminate duplicates Z: 57 22.990 1.900 0.497 0.425 0.857 0.446 CB 1.362 57 residues pruned to eliminate duplicates Z: 15 11.265 1.904 0.335 0.492 0.857 0.429 CB 1.394 15 residues pruned to eliminate duplicates Z: 15 11.133 1.891 0.327 0.493 0.857 0.500 CB 1.393 15 residues pruned to eliminate duplicates Z: 23 10.295 1.762 0.239 0.391 0.864 0.318 CB 1.308 23 residues pruned to eliminate duplicates Z: 15 9.974 1.904 0.313 0.460 0.786 0.357 CB 1.415 15 residues pruned to eliminate duplicates Z: 15 8.909 1.918 0.189 0.435 0.786 0.357 CB 1.421 15 residues pruned to eliminate duplicates Z: 14 10.844 1.947 0.224 0.516 0.923 0.462 CB 1.346 14 residues pruned to eliminate duplicates Z: 15 10.611 1.891 0.342 0.477 0.786 0.214 CB 1.456 15 residues pruned to eliminate duplicates Z: 15 9.363 1.918 0.279 0.438 0.786 0.429 CB 1.385 15 residues pruned to eliminate duplicates Z: 15 11.540 1.934 0.288 0.490 0.857 0.714 CB 1.458 15 residues pruned to eliminate duplicates Z: 14 9.659 1.872 0.264 0.448 0.846 0.385 CB 1.411 14 residues pruned to eliminate duplicates Z: 15 8.861 1.850 0.375 0.483 0.714 0.500 CB 1.325 15 residues pruned to eliminate duplicates Z: 16 7.802 1.814 0.320 0.505 0.733 0.533 CB 1.142 16 residues pruned to eliminate duplicates Z: 12 17.886 1.972 0.579 0.705 1.000 0.636 CA 1.438 12 residues pruned to eliminate duplicates Z: 30 20.132 1.897 0.516 0.551 0.897 0.586 CB 1.381 30 residues pruned to eliminate duplicates Z: 27 21.601 1.956 0.472 0.616 0.923 0.692 CB 1.429 27 residues pruned to eliminate duplicates Z: 13 16.594 1.961 0.526 0.651 0.917 0.667 CA 1.517 13 residues pruned to eliminate duplicates Z: 28 19.836 1.928 0.539 0.577 0.852 0.593 CB 1.403 28 residues pruned to eliminate duplicates Z: 27 16.261 1.886 0.505 0.526 0.808 0.500 CB 1.355 27 residues pruned to eliminate duplicates Z: 27 19.684 1.962 0.469 0.589 0.885 0.538 CB 1.391 27 residues pruned to eliminate duplicates Z: 26 17.554 1.890 0.595 0.580 0.840 0.520 CB 1.284 26 residues pruned to eliminate duplicates Z: 28 21.913 1.941 0.628 0.565 0.926 0.444 CB 1.353 28 residues pruned to eliminate duplicates Z: 25 18.334 1.948 0.591 0.547 0.833 0.500 CB 1.383 25 residues pruned to eliminate duplicates Z: 44 24.851 1.922 0.527 0.532 0.884 0.558 CB 1.416 44 residues pruned to eliminate duplicates Z: 26 20.096 1.952 0.555 0.568 0.880 0.520 CB 1.410 26 residues pruned to eliminate duplicates Z: 27 21.480 1.978 0.513 0.553 0.923 0.654 CB 1.449 27 residues pruned to eliminate duplicates Z: 16 15.861 1.983 0.647 0.564 0.867 0.733 CB 1.361 18 residues pruned to eliminate duplicates Z: 8 8.643 1.693 0.736 0.504 1.000 0.571 CA 1.107 8 residues pruned to eliminate duplicates Z: 26 19.602 1.944 0.472 0.588 0.880 0.600 CB 1.431 26 residues pruned to eliminate duplicates Z: 27 21.327 1.967 0.463 0.587 0.962 0.615 CB 1.390 27 residues pruned to eliminate duplicates Z: 25 21.741 1.965 0.555 0.573 0.958 0.542 CB 1.412 25 residues pruned to eliminate duplicates Z: 28 19.540 1.887 0.485 0.560 0.926 0.667 CB 1.367 28 residues pruned to eliminate duplicates Z: 28 23.959 1.935 0.528 0.593 1.000 0.667 CB 1.427 27 residues pruned to eliminate duplicates Z: 7 6.384 1.818 0.460 0.338 0.833 0.500 CA 1.406 7 residues pruned to eliminate duplicates Z: 26 17.169 1.944 0.473 0.569 0.920 0.600 CB 1.219 26 residues pruned to eliminate duplicates Z: 26 17.206 1.926 0.311 0.596 0.920 0.600 CB 1.352 26 residues pruned to eliminate duplicates Z: 26 23.523 2.003 0.554 0.598 0.960 0.640 CB 1.434 26 residues pruned to eliminate duplicates Z: 26 16.157 1.906 0.395 0.526 0.840 0.600 CB 1.411 26 residues pruned to eliminate duplicates Z: 26 22.003 2.001 0.437 0.601 0.960 0.680 CB 1.448 26 residues pruned to eliminate duplicates Z: 29 17.290 1.888 0.553 0.490 0.893 0.500 CB 1.260 29 residues pruned to eliminate duplicates Z: 24 16.091 2.045 0.628 0.415 0.826 0.522 CB 1.334 24 residues pruned to eliminate duplicates Z: 21 19.142 1.903 0.798 0.365 0.950 0.350 CB 1.523 21 residues pruned to eliminate duplicates Z: 16 12.097 2.011 0.630 0.317 0.933 0.333 CA 1.249 16 residues pruned to eliminate duplicates Z: 23 17.778 1.950 0.812 0.407 0.909 0.409 CB 1.302 23 residues pruned to eliminate duplicates Z: 20 14.137 2.038 0.695 0.374 0.789 0.316 CB 1.361 20 residues pruned to eliminate duplicates Z: 7 8.866 2.080 0.391 0.460 1.000 0.333 CA 1.302 7 residues pruned to eliminate duplicates Z: 22 17.683 1.995 0.700 0.412 0.905 0.381 CB 1.379 22 residues pruned to eliminate duplicates Z: 8 5.634 1.772 0.260 0.284 0.857 0.429 CA 1.420 8 residues pruned to eliminate duplicates Z: 30 15.458 1.975 0.603 0.343 0.759 0.517 CB 1.419 30 residues pruned to eliminate duplicates Z: 6 5.576 1.590 0.718 0.311 1.000 0.400 CA 1.125 6 residues pruned to eliminate duplicates Z: 30 15.888 1.933 0.822 0.342 0.793 0.310 CB 1.255 30 residues pruned to eliminate duplicates Z: 16 14.116 1.897 0.573 0.528 0.800 0.600 CB 1.485 16 residues pruned to eliminate duplicates Z: 34 20.395 1.929 0.656 0.410 0.909 0.515 CB 1.343 34 residues pruned to eliminate duplicates Z: 8 3.131 1.860 -0.046 0.447 0.571 0.429 CB 1.232 8 residues pruned to eliminate duplicates Z: 23 20.290 2.097 0.568 0.447 0.955 0.500 CB 1.455 23 residues pruned to eliminate duplicates Z: 13 6.958 1.775 0.328 0.441 0.750 0.667 CB 1.207 13 residues pruned to eliminate duplicates Z: 17 14.597 1.850 0.585 0.438 0.875 0.625 CB 1.516 17 residues pruned to eliminate duplicates Z: 13 5.772 1.829 0.184 0.430 0.750 0.500 CB 1.103 13 residues pruned to eliminate duplicates Z: 34 15.759 1.987 0.342 0.354 0.848 0.545 CB 1.419 40 residues pruned to eliminate duplicates Z: 21 10.663 1.921 0.320 0.306 0.900 0.450 CA 1.297 21 residues pruned to eliminate duplicates Z: 6 10.090 1.737 1.123 0.442 1.000 0.600 CA 1.299 6 residues pruned to eliminate duplicates Z: 15 14.807 1.996 0.540 0.497 1.000 0.571 CB 1.291 15 residues pruned to eliminate duplicates Z: 23 11.044 1.824 0.514 0.276 0.818 0.455 CA 1.342 23 residues pruned to eliminate duplicates Z: 26 18.638 1.993 0.448 0.399 0.960 0.640 CA 1.497 26 residues pruned to eliminate duplicates Z: 28 16.656 1.885 0.626 0.383 0.889 0.630 CB 1.332 28 residues pruned to eliminate duplicates Z: 23 14.343 1.875 0.415 0.431 0.864 0.591 CB 1.434 23 residues pruned to eliminate duplicates Z: 17 8.540 1.866 0.462 0.314 0.812 0.500 CB 1.183 17 residues pruned to eliminate duplicates Z: 43 20.342 1.936 0.463 0.391 0.857 0.595 CB 1.451 49 residues pruned to eliminate duplicates Z: 6 2.010 1.372 -0.240 0.390 1.000 0.800 CA 0.969 6 residues pruned to eliminate duplicates Z: 32 16.149 1.924 0.358 0.359 0.903 0.677 CA 1.430 32 residues pruned to eliminate duplicates 8 1.875 1.668 0.042 0.285 0.571 0.429 CB 0.909 ? Z: 17 9.602 1.912 0.212 0.375 0.875 0.562 CB 1.354 17 residues pruned to eliminate duplicates 206 residues left after pruning, divided into chains as follows: A: 10 B: 16 C: 85 D: 53 E: 42 CC for partial structure against native data = 36.07 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.332, Connect. = 0.675 for dens.mod. cycle 1 = 0.300, Contrast = 0.388, Connect. = 0.706 for dens.mod. cycle 2 = 0.300, Contrast = 0.454, Connect. = 0.739 for dens.mod. cycle 3 = 0.300, Contrast = 0.459, Connect. = 0.742 for dens.mod. cycle 4 = 0.300, Contrast = 0.468, Connect. = 0.745 for dens.mod. cycle 5 = 0.300, Contrast = 0.473, Connect. = 0.747 for dens.mod. cycle 6 = 0.300, Contrast = 0.479, Connect. = 0.750 for dens.mod. cycle 7 = 0.300, Contrast = 0.483, Connect. = 0.751 for dens.mod. cycle 8 = 0.300, Contrast = 0.487, Connect. = 0.753 for dens.mod. cycle 9 = 0.300, Contrast = 0.489, Connect. = 0.753 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.44 - 3.49 - 3.03 - 2.75 - 2.54 - 2.39 - 2.27 - 2.16 - 2.08 - 2.00 0.593 0.655 0.619 0.575 0.621 0.664 0.655 0.617 0.564 0.533 0.760 0.800 0.785 0.748 0.793 0.835 0.832 0.782 0.718 0.673 N 1834 1838 1855 1782 1903 1778 1801 2002 1722 1742 Estimated mean FOM = 0.610 Pseudo-free CC = 63.24 % Best trace (cycle 1 with CC 38.02%) was saved as ./2o1q-2.0-parrot-mrncs/2o1q-2.0-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 2.7 - FFTs and peak-searches 6.3 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 546.1 - Tripeptide search 3297.6 - Chain tracing 0.0 - NCS analysis 9.4 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 21:14:35 Total time: 3862.77 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 64.67 Used memory is bytes: 5933392