null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 16:06:33 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: ./2ess-1.9-parrot-hancs/2ess-1.9-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2ess-1.9-parrot-hancs/2ess-1.9-parrot-hancs.ins Phases from ./2ess-1.9-parrot-hancs/2ess-1.9-parrot-hancs.phi Native data from ./2ess-1.9-parrot-hancs/2ess-1.9-parrot-hancs.hkl Listing output to ./2ess-1.9-parrot-hancs/2ess-1.9-parrot-hancs.lst Phases output to ./2ess-1.9-parrot-hancs/2ess-1.9-parrot-hancs.phs Poly-Ala trace output to ./2ess-1.9-parrot-hancs/2ess-1.9-parrot-hancs.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 31 2 1 Allowed origin shift code: 10 24679 Reflections read from file ./2ess-1.9-parrot-hancs/2ess-1.9-parrot-hancs.phi 24679 Reflections read from file ./2ess-1.9-parrot-hancs/2ess-1.9-parrot-hancs.hkl 24679 Unique data, highest resolution = 1.901 Angstroms Anisotropic scaling: intensities multiplied by 0.000050h^2 +0.000050k^2 -0.000088l^2 +0.000000kl +0.000000hl +0.000050hk 16 Reflections with d > 2.101 and 0 in range 2.101 > d > 1.901 added Density sharpening factor set to 0.90 Fourier grid = 256 x 256 x 18 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.675 = 0.300, Contrast = 0.416, Connect. = 0.771 for dens.mod. cycle 1 = 0.300, Contrast = 0.498, Connect. = 0.776 for dens.mod. cycle 2 = 0.300, Contrast = 0.599, Connect. = 0.802 for dens.mod. cycle 3 = 0.300, Contrast = 0.630, Connect. = 0.809 for dens.mod. cycle 4 = 0.300, Contrast = 0.649, Connect. = 0.813 for dens.mod. cycle 5 = 0.300, Contrast = 0.663, Connect. = 0.817 for dens.mod. cycle 6 = 0.300, Contrast = 0.672, Connect. = 0.819 for dens.mod. cycle 7 = 0.300, Contrast = 0.680, Connect. = 0.821 for dens.mod. cycle 8 = 0.300, Contrast = 0.686, Connect. = 0.823 for dens.mod. cycle 9 = 0.300, Contrast = 0.691, Connect. = 0.825 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1416 peaks > 0.5 sigma used to seed fragment search Space for about 340 unique residues taking solvent into account 329 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 15.415 1.870 0.856 0.533 0.846 0.538 N 1.410 B: 48 43.201 2.165 0.900 0.533 0.957 0.681 CB 1.549 C: 21 30.561 2.193 0.506 0.951 1.000 0.950 CB 1.426 D: 90 60.079 2.178 1.031 0.597 0.921 0.652 CB 1.425 59 residues pruned to eliminate duplicates E: 10 19.345 1.947 0.807 0.654 1.000 0.778 CA 1.588 F: 21 21.644 2.126 0.830 0.358 0.950 0.600 CB 1.526 21 residues pruned to eliminate duplicates G: 71 50.651 2.187 0.888 0.604 0.943 0.643 CB 1.408 71 residues pruned to eliminate duplicates H: 11 17.034 1.920 0.933 0.797 0.900 0.600 CB 1.243 11 residues pruned to eliminate duplicates I: 23 36.690 2.100 1.076 0.913 1.000 0.864 CB 1.269 23 residues pruned to eliminate duplicates J: 64 34.444 1.990 0.630 0.496 0.984 0.635 CB 1.364 K: 45 40.055 2.190 0.936 0.496 0.955 0.591 CB 1.498 45 residues pruned to eliminate duplicates L: 23 33.046 2.076 0.968 0.879 1.000 0.682 CB 1.251 23 residues pruned to eliminate duplicates M: 49 41.148 2.133 0.864 0.512 0.958 0.646 CB 1.541 48 residues pruned to eliminate duplicates N: 16 15.325 1.957 0.517 0.593 0.800 0.667 CA 1.524 10 residues pruned to eliminate duplicates O: 11 23.113 1.969 0.828 0.744 1.000 0.800 CB 1.632 11 residues pruned to eliminate duplicates P: 12 14.457 1.779 0.733 0.601 0.909 0.727 CA 1.412 12 residues pruned to eliminate duplicates Q: 23 29.842 2.063 0.972 0.885 0.909 0.591 CB 1.242 23 residues pruned to eliminate duplicates R: 25 31.724 2.035 0.878 0.910 1.000 0.875 CB 1.202 25 residues pruned to eliminate duplicates S: 101 58.524 2.186 0.973 0.595 0.870 0.590 CB 1.425 101 residues pruned to eliminate duplicates T: 7 10.013 2.009 0.063 0.758 1.000 0.667 CB 1.522 U: 21 47.671 2.249 1.374 0.954 1.000 0.850 CB 1.374 21 residues pruned to eliminate duplicates V: 21 43.997 2.225 1.300 0.935 1.000 0.700 CB 1.340 21 residues pruned to eliminate duplicates W: 11 20.566 2.052 0.794 0.717 0.900 0.700 CB 1.613 14 residues pruned to eliminate duplicates X: 22 39.871 2.176 1.253 0.920 1.000 0.476 CB 1.250 22 residues pruned to eliminate duplicates Y: 14 17.470 1.888 0.851 0.528 0.846 0.538 CB 1.594 14 residues pruned to eliminate duplicates Z: 9 19.555 2.018 0.659 0.715 1.000 0.750 CA 1.700 9 residues pruned to eliminate duplicates Z: 14 19.328 1.972 0.279 0.929 1.000 0.846 CA 1.487 14 residues pruned to eliminate duplicates Z: 6 8.668 1.620 0.939 0.774 1.000 0.400 CA 0.968 6 residues pruned to eliminate duplicates Z: 46 36.288 2.157 0.974 0.500 0.889 0.622 CB 1.430 46 residues pruned to eliminate duplicates Z: 39 21.029 1.967 0.605 0.415 0.868 0.500 CB 1.360 31 residues pruned to eliminate duplicates Z: 13 21.601 2.039 0.686 0.885 0.917 0.667 CB 1.428 13 residues pruned to eliminate duplicates Z: 23 32.612 2.083 1.068 0.900 0.955 0.455 CB 1.208 23 residues pruned to eliminate duplicates Z: 13 25.579 2.047 0.627 0.902 1.000 0.833 CB 1.581 13 residues pruned to eliminate duplicates Z: 66 57.354 2.221 1.181 0.643 0.954 0.631 CB 1.348 67 residues pruned to eliminate duplicates Z: 39 36.314 2.110 0.914 0.499 0.974 0.737 CB 1.499 39 residues pruned to eliminate duplicates Z: 41 30.491 2.059 0.917 0.442 0.900 0.700 CB 1.440 41 residues pruned to eliminate duplicates Z: 21 35.165 2.216 1.267 0.922 0.950 0.650 CB 1.159 21 residues pruned to eliminate duplicates Z: 11 25.372 1.947 0.978 0.862 1.000 0.600 CB 1.530 11 residues pruned to eliminate duplicates Z: 13 9.969 1.810 0.555 0.364 0.833 0.667 CB 1.419 13 residues pruned to eliminate duplicates Z: 53 27.626 1.980 0.727 0.441 0.865 0.615 CB 1.375 47 residues pruned to eliminate duplicates Z: 14 24.785 1.932 1.085 0.700 0.923 0.692 CA 1.540 11 residues pruned to eliminate duplicates Z: 14 23.182 1.953 0.756 0.904 0.923 0.692 CB 1.446 14 residues pruned to eliminate duplicates Z: 20 46.163 2.289 1.498 0.959 1.000 0.842 CB 1.269 20 residues pruned to eliminate duplicates Z: 11 14.656 2.003 0.534 0.514 1.000 0.700 CB 1.489 7 residues pruned to eliminate duplicates Z: 48 37.626 2.038 0.785 0.574 0.979 0.660 CB 1.435 44 residues pruned to eliminate duplicates Z: 10 7.485 1.594 0.741 0.574 0.778 0.556 CB 1.077 11 residues pruned to eliminate duplicates Z: 103 59.758 2.178 0.979 0.584 0.922 0.608 CB 1.375 103 residues pruned to eliminate duplicates Z: 19 17.974 1.962 0.642 0.490 0.833 0.611 CA 1.595 20 residues pruned to eliminate duplicates Z: 9 4.674 1.634 0.480 0.413 0.750 0.375 CB 0.998 Z: 22 20.070 2.041 0.771 0.507 0.905 0.667 CB 1.330 19 residues pruned to eliminate duplicates Z: 39 43.870 2.200 0.997 0.606 0.921 0.763 CB 1.590 39 residues pruned to eliminate duplicates Z: 9 19.132 1.961 1.004 0.850 0.875 0.375 CB 1.457 9 residues pruned to eliminate duplicates Z: 37 34.209 2.136 0.912 0.479 0.944 0.611 CB 1.510 37 residues pruned to eliminate duplicates Z: 9 19.476 2.149 0.624 0.841 1.000 0.500 CB 1.471 9 residues pruned to eliminate duplicates Z: 53 33.417 2.068 0.703 0.493 0.942 0.673 CB 1.407 67 residues pruned to eliminate duplicates Z: 28 22.771 1.924 0.608 0.572 0.926 0.593 CB 1.426 28 residues pruned to eliminate duplicates Z: 11 13.111 1.978 0.762 0.534 0.900 0.700 CB 1.278 11 residues pruned to eliminate duplicates Z: 10 14.160 1.968 0.756 0.580 0.778 0.667 CB 1.625 10 residues pruned to eliminate duplicates Z: 66 52.414 2.220 1.031 0.641 0.908 0.615 CB 1.393 66 residues pruned to eliminate duplicates Z: 9 5.206 1.682 0.130 0.473 0.875 0.250 C 1.137 Z: 30 20.701 2.016 0.909 0.447 0.759 0.483 CB 1.390 30 residues pruned to eliminate duplicates Z: 23 35.681 2.117 0.974 0.922 0.955 0.727 CB 1.341 23 residues pruned to eliminate duplicates Z: 20 33.467 2.275 0.761 0.942 1.000 0.947 CB 1.330 20 residues pruned to eliminate duplicates Z: 17 10.161 1.825 0.477 0.408 0.938 0.500 CB 1.107 17 residues pruned to eliminate duplicates Z: 34 23.216 1.926 0.856 0.399 0.879 0.697 CB 1.431 34 residues pruned to eliminate duplicates Z: 10 13.861 1.958 1.060 0.891 1.000 1.000 CB 0.823 10 residues pruned to eliminate duplicates Z: 6 7.250 1.918 0.386 0.520 0.800 0.400 CB 1.495 6 residues pruned to eliminate duplicates Z: 31 21.615 1.883 0.816 0.495 0.833 0.500 CB 1.392 31 residues pruned to eliminate duplicates Z: 72 53.529 2.211 0.992 0.617 0.930 0.493 CB 1.390 72 residues pruned to eliminate duplicates Z: 24 28.460 2.088 1.036 0.545 0.913 0.609 CA 1.462 24 residues pruned to eliminate duplicates Z: 7 5.768 1.614 0.911 0.400 0.667 0.500 CA 1.273 7 residues pruned to eliminate duplicates Z: 10 17.736 1.999 0.578 0.833 1.000 0.778 CB 1.406 10 residues pruned to eliminate duplicates Z: 11 13.557 2.045 0.492 0.529 0.900 0.700 CB 1.517 11 residues pruned to eliminate duplicates Z: 86 56.878 2.180 1.174 0.545 0.906 0.647 CB 1.375 86 residues pruned to eliminate duplicates Z: 41 39.453 2.037 0.857 0.611 0.950 0.675 CB 1.562 41 residues pruned to eliminate duplicates Z: 13 20.937 1.984 0.769 0.586 1.000 0.667 CB 1.587 13 residues pruned to eliminate duplicates Z: 70 32.891 1.979 0.813 0.465 0.899 0.565 CB 1.272 70 residues pruned to eliminate duplicates Z: 22 11.584 1.880 0.298 0.501 0.810 0.571 CB 1.278 22 residues pruned to eliminate duplicates Z: 55 43.285 2.174 1.021 0.581 0.889 0.574 CB 1.396 55 residues pruned to eliminate duplicates Z: 22 17.742 1.994 0.811 0.493 0.857 0.571 CB 1.259 22 residues pruned to eliminate duplicates Z: 73 47.168 2.148 0.889 0.606 0.931 0.694 CB 1.331 73 residues pruned to eliminate duplicates Z: 8 11.396 1.762 0.333 0.897 1.000 1.000 CA 1.314 8 residues pruned to eliminate duplicates Z: 63 39.708 2.120 0.739 0.492 0.952 0.597 CB 1.449 63 residues pruned to eliminate duplicates Z: 7 11.145 1.748 0.325 0.827 1.000 0.833 CA 1.480 7 residues pruned to eliminate duplicates Z: 10 10.626 1.788 0.521 0.490 1.000 0.556 CB 1.316 9 residues pruned to eliminate duplicates Z: 22 30.706 2.056 0.814 0.860 1.000 0.857 CB 1.321 22 residues pruned to eliminate duplicates Z: 13 22.935 2.050 0.608 0.892 0.917 0.833 CB 1.575 13 residues pruned to eliminate duplicates Z: 13 14.559 1.964 0.871 0.507 0.833 0.583 CB 1.363 13 residues pruned to eliminate duplicates Z: 27 26.858 2.026 0.554 0.666 0.962 0.654 CB 1.493 27 residues pruned to eliminate duplicates Z: 11 5.522 1.951 0.124 0.397 0.800 0.500 CB 1.110 11 residues pruned to eliminate duplicates Z: 6 6.844 1.740 0.775 0.460 0.800 0.600 CB 1.291 4 residues pruned to eliminate duplicates Z: 21 15.923 1.858 0.919 0.465 0.900 0.550 CB 1.149 18 residues pruned to eliminate duplicates Z: 82 59.973 2.212 1.097 0.617 0.914 0.605 CB 1.408 82 residues pruned to eliminate duplicates Z: 21 34.378 2.191 1.093 0.884 0.950 0.650 CB 1.275 21 residues pruned to eliminate duplicates Z: 30 22.573 1.946 0.935 0.538 0.862 0.690 CB 1.243 17 residues pruned to eliminate duplicates Z: 68 31.227 1.981 0.593 0.485 0.881 0.567 CB 1.393 68 residues pruned to eliminate duplicates Z: 65 34.550 2.010 0.725 0.517 0.922 0.594 CB 1.328 65 residues pruned to eliminate duplicates Z: 53 45.085 2.206 0.928 0.655 0.962 0.692 CB 1.324 53 residues pruned to eliminate duplicates Z: 59 54.839 2.231 1.180 0.652 0.914 0.586 CB 1.406 62 residues pruned to eliminate duplicates Z: 80 37.405 1.983 0.702 0.522 0.924 0.595 CB 1.321 78 residues pruned to eliminate duplicates Z: 37 29.403 2.143 0.835 0.423 0.917 0.556 CB 1.472 37 residues pruned to eliminate duplicates Z: 84 60.457 2.207 1.051 0.627 0.916 0.627 CB 1.420 83 residues pruned to eliminate duplicates Z: 19 16.567 1.934 0.825 0.523 0.833 0.667 CB 1.297 19 residues pruned to eliminate duplicates Z: 89 60.106 2.203 1.056 0.581 0.920 0.648 CB 1.422 89 residues pruned to eliminate duplicates Z: 8 11.624 1.959 0.793 0.567 0.857 0.714 CB 1.369 8 residues pruned to eliminate duplicates Z: 67 51.758 2.190 1.022 0.655 0.939 0.682 CB 1.326 67 residues pruned to eliminate duplicates Z: 27 17.301 1.871 0.574 0.344 0.923 0.462 CB 1.479 27 residues pruned to eliminate duplicates Z: 6 3.551 1.663 0.612 0.474 0.800 0.800 CB 0.760 Z: 14 19.713 1.906 0.667 0.855 0.923 0.615 CB 1.376 14 residues pruned to eliminate duplicates Z: 6 4.938 1.612 0.000 0.577 1.000 0.600 C 1.272 Z: 6 5.348 1.230 0.733 0.806 1.000 0.400 O 0.859 6 residues pruned to eliminate duplicates Z: 11 18.215 2.172 0.375 0.896 1.000 0.600 CB 1.382 11 residues pruned to eliminate duplicates Z: 12 23.934 2.150 0.618 0.900 1.000 0.818 CB 1.481 12 residues pruned to eliminate duplicates Z: 7 12.407 1.887 0.846 0.731 1.000 0.833 CA 1.181 7 residues pruned to eliminate duplicates Z: 17 10.997 1.991 0.684 0.310 0.812 0.500 CB 1.246 17 residues pruned to eliminate duplicates Z: 15 15.734 1.830 0.787 0.476 0.857 0.643 CB 1.538 9 residues pruned to eliminate duplicates Z: 35 36.493 2.153 0.981 0.625 0.971 0.618 CB 1.345 34 residues pruned to eliminate duplicates Z: 11 6.877 1.753 0.431 0.582 0.900 0.700 CB 0.890 11 residues pruned to eliminate duplicates Z: 11 12.440 1.833 0.620 0.540 1.000 0.700 CB 1.274 11 residues pruned to eliminate duplicates Z: 23 10.781 1.680 0.656 0.429 0.818 0.500 CB 1.087 23 residues pruned to eliminate duplicates Z: 7 3.596 1.353 0.354 0.458 0.833 0.333 N 1.004 7 residues pruned to eliminate duplicates Z: 53 42.446 2.120 1.129 0.649 0.904 0.635 CB 1.255 53 residues pruned to eliminate duplicates Z: 9 15.026 1.694 0.755 0.878 1.000 0.500 CB 1.296 9 residues pruned to eliminate duplicates Z: 13 15.894 2.063 0.098 0.916 1.000 0.833 CB 1.431 13 residues pruned to eliminate duplicates Z: 10 10.256 2.003 0.346 0.642 0.889 0.778 CB 1.249 10 residues pruned to eliminate duplicates Z: 12 23.482 2.139 0.604 0.902 1.000 0.818 CB 1.472 12 residues pruned to eliminate duplicates Z: 11 22.381 2.168 0.580 0.914 1.000 0.900 CB 1.462 11 residues pruned to eliminate duplicates Z: 13 25.910 2.045 0.738 0.897 1.000 0.667 CB 1.506 13 residues pruned to eliminate duplicates Z: 10 18.892 1.921 1.285 0.862 1.000 0.667 CB 1.054 10 residues pruned to eliminate duplicates Z: 8 12.578 1.716 0.718 0.755 0.857 0.714 CA 1.499 8 residues pruned to eliminate duplicates Z: 68 50.995 2.186 1.004 0.627 0.896 0.657 CB 1.409 68 residues pruned to eliminate duplicates Z: 9 6.022 1.758 0.040 0.448 0.875 0.375 CB 1.405 Z: 20 13.719 1.822 0.602 0.353 0.895 0.632 CA 1.413 20 residues pruned to eliminate duplicates Z: 6 4.461 1.827 -0.121 0.542 1.000 0.600 CB 1.192 Z: 31 22.831 1.963 0.786 0.518 0.900 0.567 CB 1.298 30 residues pruned to eliminate duplicates Z: 12 21.612 1.967 0.909 0.863 0.909 0.636 CB 1.401 12 residues pruned to eliminate duplicates Z: 52 36.607 2.046 0.831 0.588 0.922 0.725 CB 1.364 54 residues pruned to eliminate duplicates Z: 17 24.661 2.040 1.100 0.555 1.000 0.875 CB 1.365 17 residues pruned to eliminate duplicates Z: 65 39.006 2.013 0.806 0.510 0.969 0.609 CB 1.371 65 residues pruned to eliminate duplicates Z: 97 51.550 2.121 0.932 0.544 0.885 0.562 CB 1.389 97 residues pruned to eliminate duplicates Z: 15 17.166 2.048 0.773 0.375 1.000 0.643 CB 1.444 15 residues pruned to eliminate duplicates Z: 69 41.701 2.046 0.842 0.543 0.941 0.647 CB 1.367 69 residues pruned to eliminate duplicates Z: 21 29.813 2.202 0.466 0.946 1.000 0.950 CB 1.429 21 residues pruned to eliminate duplicates Z: 19 12.259 1.926 0.752 0.394 0.889 0.444 CB 1.077 19 residues pruned to eliminate duplicates Z: 34 16.029 1.912 0.668 0.322 0.758 0.303 CB 1.405 34 residues pruned to eliminate duplicates Z: 52 36.099 2.088 0.798 0.489 0.922 0.647 CB 1.477 52 residues pruned to eliminate duplicates Z: 10 12.931 1.862 0.786 0.559 0.889 0.778 CA 1.377 10 residues pruned to eliminate duplicates Z: 6 3.723 1.676 0.591 0.475 0.600 0.400 CA 1.067 6 residues pruned to eliminate duplicates Z: 7 4.409 1.480 0.780 0.412 1.000 0.667 CB 0.749 Z: 11 12.268 1.818 0.954 0.701 0.900 0.700 CB 1.011 11 residues pruned to eliminate duplicates Z: 80 37.584 1.973 0.693 0.518 0.937 0.570 CB 1.328 79 residues pruned to eliminate duplicates Z: 9 13.259 1.573 0.844 0.869 1.000 0.875 CA 1.180 9 residues pruned to eliminate duplicates Z: 89 56.033 2.187 0.952 0.582 0.932 0.602 CB 1.388 89 residues pruned to eliminate duplicates Z: 60 54.335 2.209 1.223 0.654 0.898 0.576 CB 1.389 60 residues pruned to eliminate duplicates Z: 67 48.540 2.197 0.862 0.599 0.924 0.621 CB 1.438 67 residues pruned to eliminate duplicates Z: 9 8.158 1.608 0.273 0.711 0.875 0.625 C 1.330 9 residues pruned to eliminate duplicates Z: 39 36.771 2.046 0.864 0.646 0.947 0.737 CB 1.440 39 residues pruned to eliminate duplicates Z: 24 18.864 2.128 0.651 0.381 0.913 0.565 CB 1.392 24 residues pruned to eliminate duplicates Z: 59 44.260 2.159 0.919 0.661 0.862 0.672 CB 1.401 59 residues pruned to eliminate duplicates Z: 18 9.417 1.821 0.475 0.385 0.824 0.529 CB 1.166 18 residues pruned to eliminate duplicates Z: 14 8.950 1.694 0.392 0.399 0.846 0.462 CB 1.383 14 residues pruned to eliminate duplicates Z: 35 38.266 2.208 1.276 0.656 0.824 0.676 CB 1.372 35 residues pruned to eliminate duplicates Z: 9 7.646 1.755 0.216 0.658 0.875 0.625 N 1.250 Z: 22 26.601 2.084 1.087 0.662 0.905 0.667 CB 1.269 22 residues pruned to eliminate duplicates Z: 14 9.257 1.585 0.665 0.464 0.846 0.462 CB 1.193 9 residues pruned to eliminate duplicates Z: 35 35.847 2.181 1.107 0.621 0.912 0.765 CB 1.309 35 residues pruned to eliminate duplicates Z: 7 8.557 1.689 0.681 0.846 1.000 1.000 CB 0.914 Z: 14 14.626 1.883 0.777 0.523 0.846 0.615 CB 1.400 14 residues pruned to eliminate duplicates Z: 14 37.690 2.269 1.296 0.939 1.000 0.846 CB 1.395 14 residues pruned to eliminate duplicates Z: 7 2.388 1.264 0.834 0.297 0.833 0.667 N 0.633 Z: 14 11.806 1.916 0.464 0.500 0.846 0.692 CA 1.380 14 residues pruned to eliminate duplicates Z: 12 10.780 1.673 0.552 0.527 0.909 0.455 CA 1.341 12 residues pruned to eliminate duplicates Z: 13 21.408 2.037 0.521 0.890 1.000 0.833 CB 1.436 13 residues pruned to eliminate duplicates Z: 7 5.193 1.944 -0.191 0.480 1.000 0.667 CB 1.375 Z: 21 16.121 1.812 0.801 0.418 0.900 0.550 CB 1.338 21 residues pruned to eliminate duplicates Z: 14 13.896 1.793 0.673 0.574 0.923 0.538 CB 1.296 14 residues pruned to eliminate duplicates Z: 6 2.446 1.355 0.536 0.295 0.800 0.600 N 0.827 Z: 6 2.452 1.818 -0.319 0.689 1.000 1.000 CB 0.745 Z: 6 7.404 1.904 -0.002 0.749 1.000 0.800 CB 1.396 6 residues pruned to eliminate duplicates Z: 7 9.741 1.894 0.763 0.577 0.833 0.833 CB 1.328 7 residues pruned to eliminate duplicates Z: 6 3.610 1.427 0.415 0.728 0.800 0.200 O 0.814 Z: 7 6.258 1.646 0.349 0.485 0.833 0.667 CB 1.402 7 residues pruned to eliminate duplicates Z: 7 9.836 1.739 0.210 0.741 1.000 0.333 O 1.538 7 residues pruned to eliminate duplicates Z: 6 6.312 1.992 -0.111 0.728 1.000 0.800 CB 1.297 7 residues pruned to eliminate duplicates Z: 23 12.835 1.918 0.866 0.478 0.818 0.455 CB 0.955 23 residues pruned to eliminate duplicates Z: 51 41.232 2.121 1.010 0.647 0.900 0.640 CB 1.325 141 residues pruned to eliminate duplicates Z: 15 13.042 1.946 0.686 0.562 0.786 0.643 CB 1.273 15 residues pruned to eliminate duplicates Z: 42 30.721 2.055 0.560 0.586 0.902 0.659 CB 1.527 Z: 70 33.791 1.990 0.657 0.513 0.913 0.565 CB 1.334 43 residues pruned to eliminate duplicates Z: 8 6.240 1.847 0.065 0.743 1.000 0.429 CB 0.965 6 residues pruned to eliminate duplicates Z: 89 54.170 2.158 0.910 0.584 0.920 0.625 CB 1.403 89 residues pruned to eliminate duplicates Z: 9 7.503 1.789 0.017 0.706 0.875 0.625 N 1.382 9 residues pruned to eliminate duplicates Z: 68 41.484 2.020 0.790 0.571 0.955 0.642 CB 1.370 137 residues pruned to eliminate duplicates Z: 6 4.499 1.589 0.371 0.457 0.800 0.400 CA 1.206 Z: 34 24.063 1.995 0.706 0.508 0.970 0.636 CB 1.259 Z: 9 4.723 1.625 -0.232 0.507 1.000 0.750 N 1.329 9 residues pruned to eliminate duplicates Z: 18 14.588 1.935 0.532 0.576 0.882 0.529 CB 1.258 Z: 6 3.364 1.323 0.515 0.429 0.800 0.600 N 1.009 Z: 86 55.515 2.151 1.070 0.586 0.918 0.576 CB 1.357 86 residues pruned to eliminate duplicates Z: 10 6.448 1.611 0.233 0.636 0.889 0.889 N 1.071 7 residues pruned to eliminate duplicates Z: 9 9.018 1.842 0.294 0.543 0.875 0.750 CB 1.466 7 residues pruned to eliminate duplicates Z: 8 2.624 1.395 0.622 0.343 0.857 0.286 CB 0.607 Z: 33 24.091 2.002 0.871 0.426 0.812 0.562 CB 1.511 51 residues pruned to eliminate duplicates Z: 27 19.461 1.969 0.604 0.441 1.000 0.692 CB 1.283 27 residues pruned to eliminate duplicates Z: 7 3.062 1.524 0.532 0.365 1.000 0.333 CB 0.619 6 residues pruned to eliminate duplicates 192 residues left after pruning, divided into chains as follows: A: 18 B: 115 C: 10 D: 42 E: 7 CC for partial structure against native data = 37.26 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.526, Connect. = 0.777 for dens.mod. cycle 1 = 0.300, Contrast = 0.608, Connect. = 0.801 for dens.mod. cycle 2 = 0.300, Contrast = 0.725, Connect. = 0.824 for dens.mod. cycle 3 = 0.300, Contrast = 0.736, Connect. = 0.825 for dens.mod. cycle 4 = 0.300, Contrast = 0.746, Connect. = 0.827 for dens.mod. cycle 5 = 0.300, Contrast = 0.748, Connect. = 0.829 for dens.mod. cycle 6 = 0.300, Contrast = 0.750, Connect. = 0.830 for dens.mod. cycle 7 = 0.300, Contrast = 0.750, Connect. = 0.831 for dens.mod. cycle 8 = 0.300, Contrast = 0.751, Connect. = 0.832 for dens.mod. cycle 9 = 0.300, Contrast = 0.749, Connect. = 0.832 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1200 peaks > 0.5 sigma used to seed fragment search Space for about 340 unique residues taking solvent into account 289 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 117 88.015 2.368 1.055 0.599 0.940 0.672 CB 1.625 B: 22 43.611 2.371 0.889 0.914 1.000 0.857 CB 1.502 22 residues pruned to eliminate duplicates C: 20 42.226 2.472 0.884 0.939 0.947 0.737 CB 1.525 20 residues pruned to eliminate duplicates D: 62 37.675 2.092 0.648 0.533 0.918 0.672 CB 1.475 E: 21 36.382 2.372 0.827 0.911 1.000 0.850 CB 1.330 21 residues pruned to eliminate duplicates F: 40 38.302 2.164 0.711 0.593 0.949 0.615 CB 1.598 39 residues pruned to eliminate duplicates G: 118 81.763 2.351 0.972 0.595 0.923 0.650 CB 1.613 118 residues pruned to eliminate duplicates H: 37 21.858 1.926 0.640 0.428 0.889 0.556 CB 1.398 22 residues pruned to eliminate duplicates I: 117 84.626 2.359 0.982 0.583 0.957 0.664 CB 1.623 117 residues pruned to eliminate duplicates J: 24 38.993 2.201 0.881 0.904 1.000 0.565 CB 1.399 24 residues pruned to eliminate duplicates K: 20 22.133 2.064 0.834 0.488 0.789 0.684 CA 1.720 20 residues pruned to eliminate duplicates L: 16 13.317 2.076 0.802 0.377 0.800 0.533 CB 1.310 16 residues pruned to eliminate duplicates M: 91 76.851 2.368 1.030 0.598 0.956 0.589 CB 1.606 91 residues pruned to eliminate duplicates N: 11 19.129 1.887 0.861 0.881 1.000 0.700 CA 1.247 11 residues pruned to eliminate duplicates O: 116 83.054 2.353 1.050 0.574 0.948 0.652 CB 1.578 116 residues pruned to eliminate duplicates P: 14 29.884 2.196 0.732 0.887 1.000 0.769 CA 1.571 14 residues pruned to eliminate duplicates Q: 119 81.462 2.342 1.031 0.565 0.941 0.593 CB 1.573 119 residues pruned to eliminate duplicates R: 15 23.067 2.096 0.468 0.881 1.000 0.857 CB 1.451 15 residues pruned to eliminate duplicates S: 21 56.187 2.479 1.384 0.939 0.950 0.750 CB 1.555 21 residues pruned to eliminate duplicates T: 116 84.711 2.356 0.991 0.581 0.957 0.635 CB 1.629 116 residues pruned to eliminate duplicates U: 9 25.203 2.222 1.053 0.836 1.000 0.625 CA 1.462 9 residues pruned to eliminate duplicates V: 20 40.724 2.463 0.851 0.913 0.947 0.737 CB 1.531 20 residues pruned to eliminate duplicates W: 74 56.026 2.344 0.845 0.501 0.932 0.589 CB 1.626 74 residues pruned to eliminate duplicates X: 32 31.632 2.212 0.760 0.467 0.935 0.548 CB 1.613 32 residues pruned to eliminate duplicates Y: 9 25.438 2.296 1.117 0.853 1.000 0.750 CB 1.368 9 residues pruned to eliminate duplicates Z: 24 19.304 1.974 0.653 0.479 0.913 0.609 CB 1.379 24 residues pruned to eliminate duplicates Z: 12 15.886 1.964 0.734 0.618 0.818 0.818 CB 1.539 12 residues pruned to eliminate duplicates Z: 112 77.429 2.334 1.008 0.572 0.937 0.586 CB 1.562 112 residues pruned to eliminate duplicates Z: 93 70.667 2.323 1.017 0.590 0.924 0.674 CB 1.561 93 residues pruned to eliminate duplicates Z: 58 40.845 2.216 0.715 0.476 0.947 0.649 CB 1.539 58 residues pruned to eliminate duplicates Z: 70 47.935 2.268 0.958 0.419 0.870 0.594 CB 1.627 70 residues pruned to eliminate duplicates Z: 22 44.784 2.385 1.208 0.905 0.952 0.476 CB 1.387 22 residues pruned to eliminate duplicates Z: 69 57.487 2.291 1.043 0.582 0.853 0.574 CB 1.614 69 residues pruned to eliminate duplicates Z: 116 85.860 2.355 0.995 0.590 0.965 0.617 CB 1.619 116 residues pruned to eliminate duplicates Z: 46 35.268 2.222 0.804 0.479 0.867 0.689 CB 1.544 46 residues pruned to eliminate duplicates Z: 24 20.995 1.978 0.741 0.482 0.913 0.565 CB 1.419 24 residues pruned to eliminate duplicates Z: 70 47.879 2.127 0.735 0.597 0.971 0.667 CB 1.467 148 residues pruned to eliminate duplicates Z: 38 40.925 2.261 0.720 0.644 0.919 0.784 CB 1.645 Z: 19 53.725 2.492 1.404 0.940 0.944 0.778 CB 1.554 19 residues pruned to eliminate duplicates Z: 117 78.159 2.342 1.001 0.565 0.914 0.629 CB 1.591 117 residues pruned to eliminate duplicates Z: 14 30.450 2.181 0.805 0.875 1.000 0.692 CA 1.560 14 residues pruned to eliminate duplicates Z: 21 41.738 2.362 1.281 0.912 0.950 0.450 CB 1.291 21 residues pruned to eliminate duplicates Z: 13 19.564 2.091 0.809 0.598 0.833 0.750 CB 1.632 12 residues pruned to eliminate duplicates Z: 68 74.473 2.391 1.154 0.646 0.955 0.642 CB 1.613 68 residues pruned to eliminate duplicates Z: 117 83.695 2.351 1.047 0.574 0.931 0.664 CB 1.614 117 residues pruned to eliminate duplicates Z: 121 76.518 2.329 0.896 0.553 0.933 0.650 CB 1.609 121 residues pruned to eliminate duplicates Z: 92 74.825 2.357 1.050 0.583 0.967 0.637 CB 1.549 92 residues pruned to eliminate duplicates Z: 69 71.369 2.377 1.044 0.650 0.941 0.676 CB 1.645 69 residues pruned to eliminate duplicates Z: 14 26.627 2.181 0.592 0.875 1.000 0.692 CA 1.547 14 residues pruned to eliminate duplicates Z: 15 20.870 2.071 0.443 0.885 0.929 0.857 CB 1.451 15 residues pruned to eliminate duplicates Z: 134 64.821 2.160 0.865 0.551 0.940 0.564 CB 1.413 134 residues pruned to eliminate duplicates Z: 123 82.570 2.301 1.047 0.578 0.943 0.598 CB 1.562 123 residues pruned to eliminate duplicates Z: 52 44.631 2.284 0.899 0.468 0.922 0.627 CB 1.616 52 residues pruned to eliminate duplicates Z: 11 7.413 1.914 -0.183 0.538 1.000 0.600 CB 1.444 Z: 119 81.379 2.324 1.000 0.577 0.924 0.644 CB 1.621 119 residues pruned to eliminate duplicates Z: 23 20.452 1.977 0.791 0.500 0.818 0.591 CA 1.505 Z: 34 28.443 2.194 0.672 0.517 0.879 0.667 CB 1.511 34 residues pruned to eliminate duplicates Z: 29 12.675 1.901 0.475 0.375 0.786 0.464 CB 1.243 Z: 89 70.139 2.385 0.959 0.578 0.920 0.602 CB 1.613 89 residues pruned to eliminate duplicates Z: 24 38.495 2.203 0.963 0.883 0.957 0.739 CB 1.403 24 residues pruned to eliminate duplicates Z: 92 42.122 2.041 0.743 0.515 0.923 0.615 CB 1.324 67 residues pruned to eliminate duplicates Z: 44 46.916 2.280 1.033 0.552 0.930 0.674 CB 1.577 46 residues pruned to eliminate duplicates Z: 13 31.166 2.245 0.781 0.860 1.000 0.750 CB 1.655 13 residues pruned to eliminate duplicates Z: 6 3.769 1.721 0.767 0.355 0.600 0.400 CB 1.081 Z: 107 76.365 2.338 1.000 0.565 0.953 0.594 CB 1.564 107 residues pruned to eliminate duplicates Z: 116 79.447 2.351 0.935 0.570 0.948 0.635 CB 1.605 116 residues pruned to eliminate duplicates Z: 43 14.597 1.786 0.674 0.369 0.762 0.476 CB 1.138 66 residues pruned to eliminate duplicates Z: 104 76.206 2.366 0.924 0.566 0.942 0.641 CB 1.643 104 residues pruned to eliminate duplicates Z: 39 20.079 2.084 0.524 0.342 0.842 0.474 CB 1.447 39 residues pruned to eliminate duplicates Z: 20 52.872 2.435 1.552 0.948 0.947 0.579 CB 1.422 20 residues pruned to eliminate duplicates Z: 8 5.796 1.898 -0.105 0.619 1.000 0.571 CB 1.152 Z: 15 21.754 2.099 0.390 0.897 1.000 0.857 CB 1.426 15 residues pruned to eliminate duplicates Z: 23 39.264 2.270 0.727 0.920 0.955 0.955 CB 1.575 23 residues pruned to eliminate duplicates Z: 113 75.099 2.295 0.981 0.566 0.946 0.607 CB 1.547 113 residues pruned to eliminate duplicates Z: 6 8.476 2.002 0.178 0.770 1.000 0.800 CB 1.265 6 residues pruned to eliminate duplicates Z: 21 38.549 2.367 1.219 0.894 0.900 0.350 CB 1.308 21 residues pruned to eliminate duplicates Z: 63 32.759 2.050 0.646 0.547 0.903 0.694 CB 1.304 68 residues pruned to eliminate duplicates Z: 48 36.820 2.135 0.772 0.556 0.915 0.617 CB 1.470 48 residues pruned to eliminate duplicates Z: 71 49.796 2.119 0.776 0.581 1.000 0.729 CB 1.463 71 residues pruned to eliminate duplicates Z: 77 53.083 2.293 0.862 0.497 0.908 0.592 CB 1.575 77 residues pruned to eliminate duplicates Z: 7 8.294 1.939 0.391 0.695 0.833 0.500 CA 1.261 6 residues pruned to eliminate duplicates Z: 11 8.699 2.010 0.436 0.337 0.800 0.500 CA 1.424 Z: 61 42.387 2.185 0.884 0.513 0.883 0.633 CB 1.486 61 residues pruned to eliminate duplicates Z: 75 62.658 2.318 0.939 0.554 0.959 0.689 CB 1.604 75 residues pruned to eliminate duplicates Z: 75 71.237 2.348 1.096 0.630 0.946 0.622 CB 1.574 75 residues pruned to eliminate duplicates Z: 18 31.622 2.270 1.004 0.536 0.941 0.588 CB 1.729 18 residues pruned to eliminate duplicates Z: 7 6.379 1.862 0.461 0.556 0.833 0.500 CB 1.088 Z: 21 42.549 2.289 1.221 0.904 0.950 0.600 CB 1.402 21 residues pruned to eliminate duplicates Z: 9 8.976 1.881 0.205 0.629 1.000 0.875 CB 1.240 Z: 8 12.736 1.621 0.564 0.812 1.000 0.714 C 1.447 8 residues pruned to eliminate duplicates Z: 6 3.263 1.618 0.188 0.360 0.800 0.400 CB 1.104 Z: 91 76.464 2.385 1.040 0.598 0.933 0.567 CB 1.617 91 residues pruned to eliminate duplicates Z: 25 23.737 1.971 0.812 0.474 0.833 0.667 CB 1.671 11 residues pruned to eliminate duplicates Z: 12 9.659 1.575 0.582 0.550 1.000 0.909 CB 1.113 11 residues pruned to eliminate duplicates Z: 6 8.676 1.981 0.316 0.741 1.000 0.600 CB 1.199 6 residues pruned to eliminate duplicates Z: 116 80.711 2.349 1.038 0.559 0.922 0.643 CB 1.610 116 residues pruned to eliminate duplicates Z: 45 33.168 2.153 0.702 0.519 0.886 0.614 CB 1.510 45 residues pruned to eliminate duplicates Z: 40 42.426 2.197 0.799 0.636 0.974 0.744 CB 1.553 40 residues pruned to eliminate duplicates Z: 92 76.013 2.352 1.098 0.592 0.945 0.670 CB 1.565 92 residues pruned to eliminate duplicates Z: 70 48.480 2.126 0.840 0.580 0.957 0.696 CB 1.444 70 residues pruned to eliminate duplicates Z: 68 65.762 2.373 0.961 0.646 0.940 0.612 CB 1.602 68 residues pruned to eliminate duplicates Z: 6 5.787 1.588 -0.051 0.875 1.000 1.000 CB 1.249 6 residues pruned to eliminate duplicates Z: 117 79.290 2.352 0.955 0.577 0.940 0.638 CB 1.582 117 residues pruned to eliminate duplicates Z: 51 40.837 2.153 0.802 0.582 0.920 0.660 CB 1.496 51 residues pruned to eliminate duplicates Z: 8 14.480 1.788 0.626 0.855 1.000 0.714 CB 1.390 8 residues pruned to eliminate duplicates Z: 10 13.181 1.875 0.910 0.799 0.889 0.778 CB 1.062 Z: 75 70.132 2.351 1.020 0.641 0.946 0.595 CB 1.591 75 residues pruned to eliminate duplicates Z: 117 78.810 2.351 0.935 0.573 0.922 0.655 CB 1.625 117 residues pruned to eliminate duplicates Z: 65 47.169 2.239 0.788 0.460 0.969 0.641 CB 1.583 60 residues pruned to eliminate duplicates Z: 11 7.506 1.697 0.342 0.418 0.900 0.600 CA 1.261 11 residues pruned to eliminate duplicates Z: 8 9.300 1.937 0.423 0.681 1.000 0.714 CB 1.080 8 residues pruned to eliminate duplicates Z: 106 76.954 2.357 1.024 0.560 0.943 0.638 CB 1.575 106 residues pruned to eliminate duplicates Z: 90 35.436 2.004 0.575 0.468 0.899 0.573 CB 1.368 90 residues pruned to eliminate duplicates Z: 27 28.615 2.194 0.866 0.564 0.885 0.615 CB 1.457 27 residues pruned to eliminate duplicates Z: 22 38.765 2.326 0.692 0.895 1.000 0.857 CB 1.540 22 residues pruned to eliminate duplicates Z: 53 42.686 2.141 0.787 0.597 0.942 0.577 CB 1.496 53 residues pruned to eliminate duplicates Z: 10 7.461 1.888 -0.022 0.548 1.000 0.556 CB 1.286 Z: 87 41.458 2.085 0.690 0.504 0.930 0.616 CB 1.359 87 residues pruned to eliminate duplicates Z: 14 5.074 1.604 0.073 0.484 0.846 0.462 CB 0.982 12 residues pruned to eliminate duplicates Z: 118 73.784 2.315 0.935 0.545 0.923 0.641 CB 1.579 118 residues pruned to eliminate duplicates Z: 9 9.380 1.740 0.636 0.688 1.000 0.875 CB 0.980 8 residues pruned to eliminate duplicates Z: 8 2.527 1.796 -0.309 0.338 0.714 0.429 CB 1.285 Z: 73 52.220 2.302 0.849 0.475 0.944 0.569 CB 1.570 73 residues pruned to eliminate duplicates Z: 86 59.531 2.283 0.871 0.503 0.953 0.612 CB 1.582 86 residues pruned to eliminate duplicates Z: 11 8.066 1.856 -0.058 0.587 0.900 0.300 CB 1.491 8 residues pruned to eliminate duplicates Z: 81 38.815 2.069 0.657 0.522 0.925 0.600 CB 1.339 81 residues pruned to eliminate duplicates Z: 10 8.015 1.828 -0.055 0.626 1.000 0.667 CB 1.374 8 residues pruned to eliminate duplicates Z: 79 42.755 2.098 0.749 0.503 0.974 0.615 CB 1.350 79 residues pruned to eliminate duplicates Z: 117 78.653 2.354 0.999 0.559 0.931 0.595 CB 1.575 117 residues pruned to eliminate duplicates Z: 7 8.442 1.723 0.313 0.773 0.833 0.667 CB 1.436 7 residues pruned to eliminate duplicates Z: 20 20.319 1.979 0.862 0.541 0.895 0.684 CB 1.358 20 residues pruned to eliminate duplicates Z: 16 20.385 2.023 0.832 0.533 0.867 0.533 CA 1.586 16 residues pruned to eliminate duplicates Z: 67 47.361 2.107 0.774 0.619 0.970 0.636 CB 1.437 67 residues pruned to eliminate duplicates Z: 7 10.831 1.929 0.484 0.732 1.000 0.500 CB 1.254 7 residues pruned to eliminate duplicates Z: 22 32.114 2.358 0.846 0.498 0.952 0.571 CB 1.694 22 residues pruned to eliminate duplicates Z: 9 11.495 1.953 0.583 0.876 0.875 0.625 CB 1.092 9 residues pruned to eliminate duplicates Z: 105 82.895 2.363 1.028 0.598 0.952 0.702 CB 1.623 105 residues pruned to eliminate duplicates Z: 7 11.714 1.797 0.460 0.829 1.000 0.833 CB 1.372 7 residues pruned to eliminate duplicates Z: 19 10.386 1.863 0.299 0.382 0.889 0.444 CB 1.290 19 residues pruned to eliminate duplicates Z: 13 25.154 2.267 0.528 0.921 1.000 0.667 CB 1.475 13 residues pruned to eliminate duplicates Z: 7 9.731 1.880 0.092 0.838 1.000 0.667 CB 1.446 7 residues pruned to eliminate duplicates Z: 11 13.966 1.867 0.901 0.798 0.800 0.700 CB 1.199 11 residues pruned to eliminate duplicates Z: 39 41.487 2.183 0.740 0.648 0.974 0.684 CB 1.585 39 residues pruned to eliminate duplicates Z: 9 5.567 1.685 -0.233 0.594 1.000 0.750 CB 1.392 Z: 8 5.361 1.270 0.737 0.588 0.857 0.571 N 0.985 8 residues pruned to eliminate duplicates Z: 29 34.928 2.236 0.953 0.572 0.929 0.643 CB 1.518 29 residues pruned to eliminate duplicates Z: 7 6.981 1.701 -0.026 0.857 1.000 0.833 CB 1.268 7 residues pruned to eliminate duplicates Z: 7 6.028 1.917 -0.296 0.640 1.000 0.500 N 1.599 7 residues pruned to eliminate duplicates Z: 9 16.114 2.030 1.059 0.754 1.000 0.875 CB 1.087 10 residues pruned to eliminate duplicates Z: 91 75.269 2.357 1.021 0.591 0.944 0.622 CB 1.615 91 residues pruned to eliminate duplicates Z: 8 3.666 1.792 -0.319 0.545 1.000 0.857 CB 1.087 Z: 37 18.133 1.944 0.615 0.395 0.861 0.528 CB 1.250 37 residues pruned to eliminate duplicates Z: 62 67.890 2.345 1.195 0.659 0.918 0.590 CB 1.588 62 residues pruned to eliminate duplicates Z: 61 31.270 2.017 0.655 0.500 0.917 0.633 CB 1.319 61 residues pruned to eliminate duplicates Z: 117 78.321 2.334 0.984 0.572 0.931 0.595 CB 1.573 117 residues pruned to eliminate duplicates Z: 10 8.260 1.912 0.255 0.515 0.889 0.556 CB 1.271 10 residues pruned to eliminate duplicates Z: 10 20.627 1.966 0.897 0.848 1.000 0.333 CB 1.368 10 residues pruned to eliminate duplicates Z: 105 78.982 2.367 0.950 0.569 0.952 0.596 CB 1.649 105 residues pruned to eliminate duplicates Z: 97 74.288 2.372 0.931 0.575 0.938 0.688 CB 1.643 101 residues pruned to eliminate duplicates Z: 36 31.179 2.063 0.764 0.548 0.943 0.714 CB 1.466 36 residues pruned to eliminate duplicates Z: 69 66.458 2.337 1.148 0.634 0.926 0.588 CB 1.527 69 residues pruned to eliminate duplicates Z: 67 35.245 1.989 0.638 0.505 0.985 0.697 CB 1.345 67 residues pruned to eliminate duplicates Z: 51 61.051 2.379 1.201 0.657 0.920 0.600 CB 1.548 51 residues pruned to eliminate duplicates Z: 116 74.363 2.349 0.876 0.551 0.939 0.635 CB 1.595 116 residues pruned to eliminate duplicates Z: 23 20.929 2.045 0.654 0.486 0.909 0.591 CA 1.471 23 residues pruned to eliminate duplicates Z: 75 39.118 2.083 0.650 0.515 0.946 0.676 CB 1.378 75 residues pruned to eliminate duplicates Z: 6 4.405 1.779 0.739 0.632 0.800 0.800 N 0.703 Z: 61 54.730 2.268 1.077 0.593 0.900 0.517 CB 1.525 61 residues pruned to eliminate duplicates Z: 8 7.423 2.060 0.151 0.387 1.000 0.286 CB 1.335 9 residues pruned to eliminate duplicates Z: 17 11.613 1.941 0.524 0.385 0.812 0.438 CB 1.366 26 residues pruned to eliminate duplicates Z: 6 5.116 1.606 0.087 0.677 1.000 0.800 CB 1.114 5 residues pruned to eliminate duplicates Z: 20 17.041 1.962 0.911 0.416 0.842 0.474 CB 1.351 20 residues pruned to eliminate duplicates Z: 25 30.033 2.151 0.707 0.557 0.958 0.583 CB 1.649 25 residues pruned to eliminate duplicates Z: 14 5.535 1.565 0.680 0.386 0.846 0.615 CB 0.778 13 residues pruned to eliminate duplicates Z: 25 25.533 2.142 0.792 0.506 0.875 0.667 CB 1.543 25 residues pruned to eliminate duplicates Z: 10 9.821 1.612 0.679 0.714 0.889 0.667 CA 1.121 10 residues pruned to eliminate duplicates Z: 8 11.459 1.919 0.579 0.684 1.000 1.000 CB 1.207 8 residues pruned to eliminate duplicates Z: 13 23.078 2.242 0.287 0.909 1.000 0.917 CA 1.638 13 residues pruned to eliminate duplicates Z: 16 15.797 1.840 0.827 0.462 0.933 0.600 CB 1.351 16 residues pruned to eliminate duplicates Z: 16 9.663 1.820 0.874 0.263 0.733 0.400 CB 1.306 16 residues pruned to eliminate duplicates Z: 71 41.890 2.127 0.710 0.544 0.943 0.657 CB 1.399 71 residues pruned to eliminate duplicates Z: 68 67.327 2.382 0.999 0.642 0.925 0.746 CB 1.634 68 residues pruned to eliminate duplicates Z: 25 19.586 1.845 0.836 0.543 0.917 0.792 CB 1.234 22 residues pruned to eliminate duplicates Z: 11 6.444 1.732 0.303 0.399 0.700 0.300 CB 1.435 10 residues pruned to eliminate duplicates Z: 10 13.055 1.890 0.722 0.531 1.000 0.778 CA 1.297 10 residues pruned to eliminate duplicates Z: 10 11.642 1.956 0.676 0.783 0.778 0.222 CB 1.186 10 residues pruned to eliminate duplicates Z: 16 19.964 1.960 0.885 0.682 0.933 0.667 CB 1.264 16 residues pruned to eliminate duplicates Z: 21 23.208 2.071 0.725 0.484 0.850 0.650 CB 1.736 21 residues pruned to eliminate duplicates Z: 6 7.301 2.068 -0.264 0.834 1.000 0.800 CB 1.609 7 residues pruned to eliminate duplicates Z: 11 11.494 1.987 0.637 0.431 0.900 0.600 CB 1.334 12 residues pruned to eliminate duplicates Z: 10 12.614 1.800 0.827 0.580 1.000 0.556 CB 1.184 8 residues pruned to eliminate duplicates Z: 51 46.670 2.156 0.837 0.640 0.980 0.720 CB 1.492 51 residues pruned to eliminate duplicates Z: 52 41.894 2.254 0.763 0.517 0.922 0.765 CB 1.576 52 residues pruned to eliminate duplicates Z: 68 67.555 2.366 1.092 0.644 0.925 0.612 CB 1.574 68 residues pruned to eliminate duplicates Z: 97 50.467 2.145 0.808 0.495 0.927 0.646 CB 1.440 97 residues pruned to eliminate duplicates Z: 42 48.897 2.317 0.980 0.574 0.927 0.756 CB 1.672 42 residues pruned to eliminate duplicates Z: 11 7.477 1.867 0.197 0.443 1.000 0.400 CB 1.122 24 residues pruned to eliminate duplicates Z: 11 8.308 1.946 0.406 0.311 1.000 0.500 CB 1.184 11 residues pruned to eliminate duplicates Z: 49 38.421 2.123 0.731 0.555 0.958 0.667 CB 1.493 49 residues pruned to eliminate duplicates Z: 8 12.761 1.639 0.702 0.898 1.000 0.571 CB 1.237 8 residues pruned to eliminate duplicates Z: 64 50.418 2.314 0.845 0.483 0.921 0.587 CB 1.643 64 residues pruned to eliminate duplicates Z: 78 39.630 2.094 0.653 0.513 0.948 0.584 CB 1.358 78 residues pruned to eliminate duplicates Z: 39 33.268 2.111 0.784 0.623 0.895 0.658 CB 1.426 39 residues pruned to eliminate duplicates Z: 8 8.811 2.021 -0.109 0.725 1.000 0.714 CB 1.510 10 residues pruned to eliminate duplicates Z: 20 44.990 2.405 1.293 0.909 0.947 0.579 CB 1.402 20 residues pruned to eliminate duplicates Z: 12 5.113 1.653 0.356 0.210 0.727 0.455 N 1.331 Z: 90 40.471 2.066 0.686 0.513 0.921 0.640 CB 1.319 90 residues pruned to eliminate duplicates Z: 18 26.657 2.032 0.939 0.637 1.000 0.824 CB 1.443 18 residues pruned to eliminate duplicates Z: 49 42.209 2.181 0.749 0.621 0.938 0.729 CB 1.519 49 residues pruned to eliminate duplicates Z: 68 71.795 2.361 1.140 0.653 0.955 0.642 CB 1.576 68 residues pruned to eliminate duplicates Z: 38 52.336 2.347 1.108 0.655 0.973 0.730 CB 1.547 38 residues pruned to eliminate duplicates Z: 6 3.920 1.609 0.529 0.300 0.800 0.800 O 1.115 5 residues pruned to eliminate duplicates Z: 63 26.786 1.971 0.662 0.471 0.887 0.597 CB 1.206 63 residues pruned to eliminate duplicates Z: 14 25.113 2.086 0.665 0.884 1.000 0.769 CB 1.449 14 residues pruned to eliminate duplicates Z: 6 6.757 1.770 0.187 0.540 1.000 0.600 CB 1.384 Z: 86 39.531 2.077 0.644 0.517 0.906 0.694 CB 1.363 86 residues pruned to eliminate duplicates Z: 11 8.757 1.670 0.426 0.541 0.900 0.800 CB 1.240 11 residues pruned to eliminate duplicates Z: 9 3.282 1.701 0.181 0.341 0.875 0.750 CB 0.785 9 residues pruned to eliminate duplicates Z: 63 46.949 2.268 0.807 0.477 0.919 0.597 CB 1.619 63 residues pruned to eliminate duplicates Z: 9 2.538 1.772 0.131 0.197 0.625 0.375 CB 1.027 9 residues pruned to eliminate duplicates Z: 9 5.809 1.865 -0.139 0.555 0.875 0.625 CB 1.386 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 26 22.251 1.953 0.806 0.457 0.920 0.680 CB 1.433 26 residues pruned to eliminate duplicates Z: 24 21.736 1.983 0.735 0.468 0.870 0.609 CB 1.566 24 residues pruned to eliminate duplicates Z: 28 23.693 1.986 0.763 0.474 0.963 0.593 CB 1.388 28 residues pruned to eliminate duplicates Z: 38 26.731 2.057 0.815 0.429 0.892 0.568 CB 1.421 38 residues pruned to eliminate duplicates Z: 9 12.977 2.162 0.615 0.374 0.875 0.375 CB 1.719 9 residues pruned to eliminate duplicates Z: 10 12.705 2.150 0.512 0.365 0.889 0.444 CB 1.694 10 residues pruned to eliminate duplicates Z: 46 32.313 2.072 0.817 0.487 0.867 0.622 CB 1.497 46 residues pruned to eliminate duplicates Z: 12 12.983 2.060 0.770 0.321 0.909 0.364 CB 1.439 12 residues pruned to eliminate duplicates Z: 12 10.652 2.029 0.765 0.330 0.818 0.455 CB 1.320 12 residues pruned to eliminate duplicates Z: 21 25.185 2.031 0.809 0.536 0.900 0.650 CB 1.643 15 residues pruned to eliminate duplicates Z: 6 5.969 1.664 0.952 0.294 0.800 0.400 N 1.294 Z: 22 16.426 1.946 0.745 0.369 0.857 0.571 CB 1.417 28 residues pruned to eliminate duplicates Z: 91 72.246 2.382 0.968 0.581 0.911 0.656 CB 1.649 91 residues pruned to eliminate duplicates Z: 92 71.501 2.372 0.873 0.588 0.956 0.648 CB 1.622 92 residues pruned to eliminate duplicates Z: 117 79.026 2.346 0.901 0.563 0.948 0.672 CB 1.633 117 residues pruned to eliminate duplicates Z: 6 6.728 1.859 0.598 0.455 1.000 0.800 CB 1.060 6 residues pruned to eliminate duplicates Z: 91 71.104 2.364 0.857 0.576 0.967 0.667 CB 1.641 91 residues pruned to eliminate duplicates Z: 68 70.742 2.385 1.041 0.650 0.955 0.687 CB 1.616 68 residues pruned to eliminate duplicates Z: 91 72.257 2.391 0.959 0.580 0.922 0.689 CB 1.632 91 residues pruned to eliminate duplicates Z: 116 78.313 2.368 0.899 0.573 0.930 0.626 CB 1.627 116 residues pruned to eliminate duplicates Z: 116 83.154 2.358 0.998 0.585 0.948 0.696 CB 1.601 116 residues pruned to eliminate duplicates Z: 91 77.262 2.385 0.971 0.600 0.956 0.722 CB 1.648 91 residues pruned to eliminate duplicates Z: 8 14.029 2.000 0.491 0.579 1.000 0.857 CB 1.647 8 residues pruned to eliminate duplicates Z: 115 82.031 2.371 0.884 0.586 0.965 0.632 CB 1.641 115 residues pruned to eliminate duplicates Z: 117 82.234 2.339 0.936 0.580 0.957 0.638 CB 1.631 117 residues pruned to eliminate duplicates Z: 92 75.714 2.361 0.949 0.605 0.956 0.626 CB 1.633 92 residues pruned to eliminate duplicates Z: 6 8.574 2.077 0.717 0.355 1.000 0.400 CA 1.257 6 residues pruned to eliminate duplicates Z: 91 74.507 2.379 0.964 0.595 0.933 0.644 CB 1.646 91 residues pruned to eliminate duplicates Z: 68 69.804 2.375 0.944 0.659 0.970 0.701 CB 1.643 68 residues pruned to eliminate duplicates Z: 92 73.804 2.346 0.975 0.591 0.956 0.615 CB 1.602 92 residues pruned to eliminate duplicates Z: 110 75.262 2.336 0.904 0.569 0.945 0.624 CB 1.603 110 residues pruned to eliminate duplicates Z: 89 76.761 2.378 0.954 0.611 0.955 0.670 CB 1.661 89 residues pruned to eliminate duplicates Z: 100 67.187 2.300 0.963 0.557 0.889 0.616 CB 1.591 100 residues pruned to eliminate duplicates Z: 117 69.435 2.315 0.898 0.528 0.905 0.543 CB 1.577 117 residues pruned to eliminate duplicates Z: 76 64.087 2.351 0.969 0.608 0.907 0.600 CB 1.591 76 residues pruned to eliminate duplicates Z: 115 76.320 2.359 0.908 0.546 0.947 0.579 CB 1.603 115 residues pruned to eliminate duplicates Z: 67 60.744 2.388 0.948 0.621 0.909 0.652 CB 1.577 67 residues pruned to eliminate duplicates Z: 101 82.449 2.352 1.069 0.596 0.940 0.620 CB 1.645 101 residues pruned to eliminate duplicates Z: 116 84.263 2.360 1.052 0.573 0.948 0.609 CB 1.596 116 residues pruned to eliminate duplicates Z: 121 84.300 2.338 1.008 0.565 0.958 0.667 CB 1.607 121 residues pruned to eliminate duplicates Z: 68 73.652 2.391 1.124 0.651 0.970 0.567 CB 1.586 68 residues pruned to eliminate duplicates Z: 117 82.160 2.350 1.052 0.576 0.914 0.586 CB 1.609 117 residues pruned to eliminate duplicates Z: 116 80.645 2.365 0.991 0.573 0.922 0.591 CB 1.615 116 residues pruned to eliminate duplicates Z: 91 75.053 2.388 1.021 0.583 0.933 0.644 CB 1.621 91 residues pruned to eliminate duplicates Z: 116 85.197 2.365 1.014 0.576 0.957 0.617 CB 1.621 116 residues pruned to eliminate duplicates Z: 117 77.677 2.343 1.039 0.551 0.897 0.509 CB 1.603 117 residues pruned to eliminate duplicates Z: 117 78.439 2.343 0.954 0.560 0.940 0.569 CB 1.598 117 residues pruned to eliminate duplicates Z: 91 73.450 2.372 1.003 0.585 0.933 0.600 CB 1.609 91 residues pruned to eliminate duplicates Z: 111 83.038 2.361 1.006 0.570 0.964 0.591 CB 1.621 111 residues pruned to eliminate duplicates Z: 118 83.323 2.346 1.053 0.550 0.957 0.547 CB 1.591 118 residues pruned to eliminate duplicates Z: 69 74.362 2.361 1.221 0.643 0.956 0.632 CB 1.573 69 residues pruned to eliminate duplicates Z: 21 49.451 2.394 1.443 0.895 0.950 0.400 CB 1.427 21 residues pruned to eliminate duplicates Z: 121 82.113 2.326 1.011 0.563 0.942 0.642 CB 1.602 121 residues pruned to eliminate duplicates Z: 96 74.796 2.370 1.009 0.568 0.926 0.632 CB 1.630 96 residues pruned to eliminate duplicates Z: 91 78.558 2.384 1.047 0.599 0.956 0.611 CB 1.616 91 residues pruned to eliminate duplicates Z: 94 74.985 2.356 1.035 0.575 0.946 0.570 CB 1.594 94 residues pruned to eliminate duplicates Z: 101 65.498 2.276 0.999 0.520 0.930 0.640 CB 1.518 225 residues pruned to eliminate duplicates Z: 117 84.221 2.353 1.052 0.579 0.940 0.655 CB 1.597 117 residues pruned to eliminate duplicates Z: 67 63.138 2.350 1.087 0.618 0.909 0.455 CB 1.560 67 residues pruned to eliminate duplicates Z: 70 69.589 2.363 1.105 0.623 0.942 0.580 CB 1.592 70 residues pruned to eliminate duplicates Z: 116 82.297 2.351 1.046 0.580 0.922 0.626 CB 1.603 116 residues pruned to eliminate duplicates Z: 91 78.448 2.376 1.087 0.597 0.956 0.589 CB 1.591 91 residues pruned to eliminate duplicates Z: 49 46.731 2.359 0.971 0.485 0.917 0.604 CB 1.605 49 residues pruned to eliminate duplicates Z: 116 81.946 2.359 1.020 0.576 0.922 0.574 CB 1.617 116 residues pruned to eliminate duplicates Z: 90 77.198 2.387 1.048 0.597 0.944 0.618 CB 1.617 90 residues pruned to eliminate duplicates Z: 91 79.281 2.382 1.017 0.596 0.978 0.600 CB 1.624 91 residues pruned to eliminate duplicates Z: 60 54.410 2.322 0.909 0.480 0.966 0.610 CB 1.688 60 residues pruned to eliminate duplicates Z: 116 83.828 2.349 1.084 0.597 0.930 0.600 CB 1.564 116 residues pruned to eliminate duplicates Z: 124 79.708 2.302 1.010 0.564 0.943 0.610 CB 1.548 124 residues pruned to eliminate duplicates Z: 88 76.181 2.393 1.037 0.600 0.931 0.632 CB 1.636 88 residues pruned to eliminate duplicates Z: 117 82.283 2.343 1.034 0.556 0.957 0.586 CB 1.587 117 residues pruned to eliminate duplicates Z: 91 78.669 2.371 1.117 0.598 0.933 0.544 CB 1.611 91 residues pruned to eliminate duplicates Z: 92 76.424 2.367 1.059 0.590 0.945 0.593 CB 1.595 92 residues pruned to eliminate duplicates Z: 92 72.586 2.364 1.019 0.587 0.923 0.538 CB 1.588 92 residues pruned to eliminate duplicates Z: 114 78.835 2.334 1.032 0.563 0.929 0.637 CB 1.583 114 residues pruned to eliminate duplicates Z: 118 77.005 2.333 0.971 0.552 0.940 0.573 CB 1.566 118 residues pruned to eliminate duplicates Z: 117 80.535 2.346 1.003 0.561 0.940 0.612 CB 1.596 117 residues pruned to eliminate duplicates Z: 92 78.845 2.370 1.051 0.598 0.978 0.593 CB 1.584 92 residues pruned to eliminate duplicates Z: 124 79.528 2.291 1.008 0.563 0.951 0.634 CB 1.543 124 residues pruned to eliminate duplicates Z: 116 81.415 2.356 0.974 0.575 0.948 0.600 CB 1.602 116 residues pruned to eliminate duplicates Z: 116 78.742 2.347 0.951 0.555 0.948 0.565 CB 1.604 116 residues pruned to eliminate duplicates Z: 92 74.324 2.356 1.030 0.562 0.956 0.582 CB 1.605 92 residues pruned to eliminate duplicates Z: 92 80.530 2.378 1.049 0.588 0.989 0.593 CB 1.611 92 residues pruned to eliminate duplicates Z: 116 85.556 2.350 1.006 0.577 0.965 0.643 CB 1.628 116 residues pruned to eliminate duplicates Z: 6 5.166 1.757 0.597 0.324 0.800 0.400 CA 1.249 6 residues pruned to eliminate duplicates Z: 50 44.312 2.306 0.853 0.501 0.918 0.653 CB 1.611 50 residues pruned to eliminate duplicates Z: 44 35.472 2.268 0.725 0.464 0.907 0.628 CB 1.582 44 residues pruned to eliminate duplicates Z: 115 76.539 2.335 0.928 0.556 0.947 0.658 CB 1.592 115 residues pruned to eliminate duplicates Z: 102 77.819 2.372 1.071 0.578 0.921 0.653 CB 1.588 102 residues pruned to eliminate duplicates Z: 59 48.378 2.299 0.939 0.493 0.948 0.586 CB 1.513 59 residues pruned to eliminate duplicates Z: 63 50.390 2.322 0.784 0.485 0.935 0.677 CB 1.677 63 residues pruned to eliminate duplicates Z: 70 48.921 2.294 0.836 0.458 0.928 0.623 CB 1.573 70 residues pruned to eliminate duplicates Z: 65 46.259 2.248 0.837 0.423 0.984 0.562 CB 1.542 65 residues pruned to eliminate duplicates Z: 62 52.716 2.327 0.862 0.511 0.951 0.607 CB 1.621 62 residues pruned to eliminate duplicates Z: 90 76.874 2.387 1.012 0.591 0.955 0.697 CB 1.628 90 residues pruned to eliminate duplicates Z: 116 78.113 2.343 0.898 0.545 0.974 0.591 CB 1.610 116 residues pruned to eliminate duplicates Z: 117 82.915 2.357 1.027 0.582 0.940 0.647 CB 1.586 117 residues pruned to eliminate duplicates Z: 67 46.777 2.279 0.866 0.451 0.909 0.636 CB 1.566 67 residues pruned to eliminate duplicates Z: 117 80.178 2.363 0.942 0.569 0.940 0.672 CB 1.614 117 residues pruned to eliminate duplicates Z: 61 53.085 2.337 0.842 0.498 0.933 0.717 CB 1.709 61 residues pruned to eliminate duplicates Z: 6 9.779 1.678 1.529 0.368 1.000 0.400 C 1.187 6 residues pruned to eliminate duplicates Z: 101 87.644 2.392 1.111 0.609 0.960 0.660 CB 1.631 101 residues pruned to eliminate duplicates Z: 116 82.463 2.350 0.963 0.591 0.957 0.670 CB 1.598 116 residues pruned to eliminate duplicates Z: 114 76.937 2.318 0.990 0.552 0.947 0.602 CB 1.575 114 residues pruned to eliminate duplicates Z: 117 85.754 2.353 1.041 0.579 0.966 0.621 CB 1.592 117 residues pruned to eliminate duplicates Z: 44 34.504 2.214 0.961 0.408 0.884 0.605 CB 1.510 42 residues pruned to eliminate duplicates Z: 6 5.435 1.880 0.608 0.291 0.800 0.600 CB 1.270 6 residues pruned to eliminate duplicates Z: 63 53.482 2.334 0.835 0.499 0.952 0.645 CB 1.668 63 residues pruned to eliminate duplicates Z: 116 85.748 2.358 1.060 0.591 0.948 0.635 CB 1.592 116 residues pruned to eliminate duplicates Z: 30 32.811 2.265 0.928 0.559 0.862 0.621 CB 1.529 30 residues pruned to eliminate duplicates Z: 117 82.485 2.354 1.020 0.576 0.940 0.672 CB 1.592 117 residues pruned to eliminate duplicates Z: 105 85.672 2.376 1.061 0.590 0.971 0.673 CB 1.621 105 residues pruned to eliminate duplicates Z: 17 10.839 1.975 0.460 0.394 0.875 0.500 CB 1.201 17 residues pruned to eliminate duplicates Z: 30 28.246 2.216 0.678 0.556 0.897 0.586 CB 1.491 30 residues pruned to eliminate duplicates Z: 17 22.085 2.019 0.907 0.515 0.875 0.562 CB 1.613 17 residues pruned to eliminate duplicates Z: 16 19.836 2.156 0.823 0.577 0.933 0.667 CB 1.297 16 residues pruned to eliminate duplicates Z: 24 16.302 1.834 0.854 0.430 0.957 0.696 CB 1.125 24 residues pruned to eliminate duplicates Z: 73 52.653 2.211 0.861 0.498 0.944 0.708 CB 1.599 73 residues pruned to eliminate duplicates Z: 28 35.744 2.295 0.972 0.578 0.852 0.778 CB 1.655 28 residues pruned to eliminate duplicates Z: 116 86.588 2.361 1.051 0.596 0.948 0.635 CB 1.605 116 residues pruned to eliminate duplicates Z: 18 18.470 2.064 0.908 0.538 0.882 0.647 CB 1.242 18 residues pruned to eliminate duplicates Z: 117 82.571 2.352 1.025 0.594 0.922 0.664 CB 1.595 91 residues pruned to eliminate duplicates Z: 6 4.943 1.626 0.644 0.402 0.800 0.600 CB 1.145 Z: 6 4.418 1.557 0.715 0.371 0.800 0.600 CA 1.061 5 residues pruned to eliminate duplicates Z: 6 8.204 1.564 1.367 0.465 0.800 0.600 N 1.284 5 residues pruned to eliminate duplicates Z: 6 9.377 1.951 1.293 0.462 1.000 0.800 CA 0.974 5 residues pruned to eliminate duplicates Z: 7 10.864 1.778 0.689 0.512 1.000 0.500 CA 1.459 Z: 6 4.128 1.822 0.438 0.588 0.600 0.000 CA 1.080 Z: 6 6.712 2.106 0.989 0.285 0.600 0.200 CA 1.522 6 residues pruned to eliminate duplicates Z: 6 4.376 1.807 0.345 0.570 0.800 0.400 CB 0.941 Z: 7 5.767 2.029 0.744 0.348 0.667 0.500 CA 1.177 5 residues pruned to eliminate duplicates Z: 6 5.646 1.803 0.952 0.281 1.000 0.600 CA 0.919 5 residues pruned to eliminate duplicates Z: 15 21.050 2.260 0.430 0.779 1.000 0.714 CB 1.361 4 residues pruned to eliminate duplicates Z: 14 23.254 2.257 0.599 0.828 0.923 0.846 CB 1.457 13 residues pruned to eliminate duplicates Z: 14 19.527 2.168 0.287 0.887 0.923 0.692 CA 1.516 14 residues pruned to eliminate duplicates Z: 57 28.280 2.056 0.632 0.472 0.875 0.589 CB 1.325 28 residues pruned to eliminate duplicates Z: 14 24.985 2.162 0.591 0.888 0.923 0.769 CA 1.573 14 residues pruned to eliminate duplicates Z: 34 37.753 2.227 0.664 0.683 0.970 0.606 CB 1.545 31 residues pruned to eliminate duplicates Z: 14 26.508 2.187 0.630 0.886 1.000 0.846 CA 1.488 14 residues pruned to eliminate duplicates Z: 53 35.232 2.105 0.653 0.548 0.904 0.692 CB 1.483 47 residues pruned to eliminate duplicates Z: 14 26.658 2.225 0.514 0.907 1.000 0.846 CA 1.560 14 residues pruned to eliminate duplicates Z: 135 65.745 2.171 0.854 0.577 0.933 0.619 CB 1.406 225 residues pruned to eliminate duplicates Z: 70 44.457 2.123 0.739 0.578 0.942 0.681 CB 1.428 70 residues pruned to eliminate duplicates Z: 14 25.269 2.295 0.632 0.723 1.000 0.692 CB 1.530 157 residues left after pruning, divided into chains as follows: A: 8 B: 11 C: 8 D: 105 E: 11 F: 14 CC for partial structure against native data = 31.68 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.551, Connect. = 0.768 for dens.mod. cycle 1 = 0.300, Contrast = 0.633, Connect. = 0.795 for dens.mod. cycle 2 = 0.300, Contrast = 0.738, Connect. = 0.821 for dens.mod. cycle 3 = 0.300, Contrast = 0.744, Connect. = 0.824 for dens.mod. cycle 4 = 0.300, Contrast = 0.751, Connect. = 0.826 for dens.mod. cycle 5 = 0.300, Contrast = 0.752, Connect. = 0.828 for dens.mod. cycle 6 = 0.300, Contrast = 0.753, Connect. = 0.829 for dens.mod. cycle 7 = 0.300, Contrast = 0.752, Connect. = 0.830 for dens.mod. cycle 8 = 0.300, Contrast = 0.752, Connect. = 0.831 for dens.mod. cycle 9 = 0.300, Contrast = 0.750, Connect. = 0.832 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1258 peaks > 0.5 sigma used to seed fragment search Space for about 340 unique residues taking solvent into account 296 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 20.443 2.109 0.712 0.679 0.833 0.750 CB 1.664 B: 22 39.743 2.331 0.974 0.905 0.905 0.714 CB 1.483 C: 23 52.158 2.338 1.241 0.921 0.955 0.773 CB 1.565 22 residues pruned to eliminate duplicates D: 115 87.567 2.408 0.971 0.577 0.956 0.649 CB 1.678 34 residues pruned to eliminate duplicates E: 22 41.028 2.339 0.914 0.899 0.952 0.810 CB 1.501 22 residues pruned to eliminate duplicates F: 21 52.184 2.512 1.126 0.928 0.950 0.700 CB 1.611 21 residues pruned to eliminate duplicates G: 10 25.362 2.136 0.908 0.862 1.000 0.667 CB 1.523 10 residues pruned to eliminate duplicates H: 10 24.469 2.136 0.905 0.813 1.000 0.667 CB 1.527 10 residues pruned to eliminate duplicates I: 120 84.169 2.370 0.943 0.583 0.958 0.647 CB 1.615 120 residues pruned to eliminate duplicates J: 9 20.058 2.236 0.941 0.767 0.875 0.375 CA 1.474 9 residues pruned to eliminate duplicates K: 101 88.473 2.424 1.082 0.618 0.940 0.700 CB 1.668 101 residues pruned to eliminate duplicates L: 118 82.397 2.370 0.890 0.566 0.957 0.667 CB 1.666 118 residues pruned to eliminate duplicates M: 71 64.963 2.402 0.906 0.536 0.957 0.686 CB 1.710 73 residues pruned to eliminate duplicates N: 15 25.480 2.109 0.715 0.894 0.929 0.786 CA 1.454 O: 27 31.984 2.321 0.840 0.518 0.808 0.577 CB 1.786 27 residues pruned to eliminate duplicates P: 9 24.700 2.278 0.869 0.838 1.000 0.750 CA 1.534 9 residues pruned to eliminate duplicates Q: 16 16.853 1.952 0.617 0.573 0.933 0.667 CB 1.376 12 residues pruned to eliminate duplicates R: 75 57.676 2.343 0.866 0.515 0.932 0.595 CB 1.620 75 residues pruned to eliminate duplicates S: 13 26.050 2.236 0.725 0.873 0.917 0.750 CA 1.549 13 residues pruned to eliminate duplicates T: 117 81.954 2.371 1.014 0.577 0.914 0.595 CB 1.619 117 residues pruned to eliminate duplicates U: 23 48.007 2.310 1.285 0.877 0.955 0.364 CB 1.475 23 residues pruned to eliminate duplicates V: 83 68.909 2.349 1.024 0.587 0.915 0.634 CB 1.610 83 residues pruned to eliminate duplicates W: 117 75.483 2.383 0.886 0.542 0.914 0.612 CB 1.638 117 residues pruned to eliminate duplicates X: 117 83.909 2.373 0.963 0.579 0.957 0.655 CB 1.619 116 residues pruned to eliminate duplicates Y: 23 41.892 2.319 0.844 0.900 0.955 0.727 CB 1.562 23 residues pruned to eliminate duplicates Z: 116 87.755 2.409 0.986 0.583 0.948 0.635 CB 1.666 116 residues pruned to eliminate duplicates Z: 21 51.127 2.422 1.006 0.933 1.000 0.900 CB 1.643 21 residues pruned to eliminate duplicates Z: 86 78.222 2.430 1.046 0.614 0.929 0.682 CB 1.648 86 residues pruned to eliminate duplicates Z: 52 46.368 2.322 0.827 0.474 0.922 0.686 CB 1.704 56 residues pruned to eliminate duplicates Z: 12 30.496 2.330 0.794 0.914 1.000 0.818 CB 1.556 13 residues pruned to eliminate duplicates Z: 20 18.443 2.016 0.794 0.554 0.895 0.632 CB 1.240 18 residues pruned to eliminate duplicates Z: 42 37.732 2.232 0.796 0.470 0.902 0.561 CB 1.680 42 residues pruned to eliminate duplicates Z: 116 80.973 2.387 0.930 0.587 0.913 0.600 CB 1.651 116 residues pruned to eliminate duplicates Z: 13 30.059 2.294 0.692 0.912 1.000 0.750 CA 1.584 14 residues pruned to eliminate duplicates Z: 63 58.497 2.363 0.949 0.498 0.935 0.645 CB 1.728 63 residues pruned to eliminate duplicates Z: 11 19.497 2.021 0.871 0.804 0.900 0.700 CA 1.389 11 residues pruned to eliminate duplicates Z: 23 49.543 2.364 1.163 0.902 0.955 0.636 CB 1.543 23 residues pruned to eliminate duplicates Z: 121 81.836 2.344 0.919 0.571 0.958 0.625 CB 1.618 121 residues pruned to eliminate duplicates Z: 10 19.380 2.116 0.591 0.812 1.000 0.778 CB 1.462 10 residues pruned to eliminate duplicates Z: 118 79.956 2.373 0.954 0.567 0.923 0.564 CB 1.619 118 residues pruned to eliminate duplicates Z: 56 61.868 2.465 0.916 0.524 0.964 0.673 CB 1.790 56 residues pruned to eliminate duplicates Z: 105 88.742 2.429 1.073 0.585 0.942 0.683 CB 1.690 105 residues pruned to eliminate duplicates Z: 75 55.563 2.322 0.874 0.487 0.919 0.649 CB 1.636 75 residues pruned to eliminate duplicates Z: 85 42.903 2.035 0.677 0.545 0.940 0.655 CB 1.397 85 residues pruned to eliminate duplicates Z: 118 79.532 2.368 0.949 0.576 0.932 0.556 CB 1.590 118 residues pruned to eliminate duplicates Z: 31 26.500 2.116 0.809 0.475 0.867 0.633 CB 1.496 31 residues pruned to eliminate duplicates Z: 52 34.934 2.031 0.747 0.568 0.961 0.608 CB 1.344 13 residues pruned to eliminate duplicates Z: 10 19.272 1.935 0.674 0.745 1.000 0.889 CB 1.593 Z: 9 24.866 2.320 0.648 0.854 1.000 0.875 CA 1.699 9 residues pruned to eliminate duplicates Z: 23 51.180 2.318 1.272 0.914 0.955 0.591 CB 1.534 23 residues pruned to eliminate duplicates Z: 6 5.538 2.159 -0.417 0.699 1.000 0.800 CB 1.641 Z: 14 21.010 2.172 0.426 0.876 0.923 0.846 CA 1.481 14 residues pruned to eliminate duplicates Z: 39 34.864 2.248 0.872 0.429 0.921 0.605 CB 1.571 39 residues pruned to eliminate duplicates Z: 6 8.923 2.099 -0.024 0.686 1.000 0.800 C 1.643 Z: 38 38.253 2.242 0.959 0.454 0.919 0.757 CB 1.634 38 residues pruned to eliminate duplicates Z: 107 84.209 2.386 1.034 0.585 0.953 0.594 CB 1.630 107 residues pruned to eliminate duplicates Z: 13 27.211 2.248 0.774 0.897 0.917 0.917 CA 1.537 13 residues pruned to eliminate duplicates Z: 40 20.676 1.887 0.581 0.479 0.897 0.615 CB 1.264 39 residues pruned to eliminate duplicates Z: 42 43.073 2.324 0.907 0.474 0.927 0.659 CB 1.682 42 residues pruned to eliminate duplicates Z: 21 41.496 2.402 0.737 0.925 1.000 0.950 CA 1.561 21 residues pruned to eliminate duplicates Z: 22 23.871 2.134 0.855 0.504 0.810 0.667 CB 1.620 22 residues pruned to eliminate duplicates Z: 105 85.848 2.413 1.049 0.591 0.952 0.615 CB 1.639 105 residues pruned to eliminate duplicates Z: 20 53.192 2.520 1.491 0.922 0.895 0.632 CB 1.528 20 residues pruned to eliminate duplicates Z: 117 89.028 2.393 0.975 0.596 0.966 0.586 CB 1.653 117 residues pruned to eliminate duplicates Z: 18 10.182 1.744 0.467 0.442 0.941 0.412 CB 1.089 18 residues pruned to eliminate duplicates Z: 13 12.030 1.814 0.593 0.557 1.000 0.917 CB 1.137 13 residues pruned to eliminate duplicates Z: 116 82.666 2.378 0.999 0.568 0.939 0.591 CB 1.617 116 residues pruned to eliminate duplicates Z: 10 21.156 1.999 0.761 0.743 1.000 1.000 CB 1.612 10 residues pruned to eliminate duplicates Z: 22 48.372 2.341 1.339 0.887 0.905 0.571 CB 1.536 22 residues pruned to eliminate duplicates Z: 63 34.237 2.035 0.642 0.557 0.935 0.581 CB 1.315 51 residues pruned to eliminate duplicates Z: 69 39.093 2.056 0.723 0.543 0.971 0.662 CB 1.322 53 residues pruned to eliminate duplicates Z: 116 85.664 2.394 0.954 0.579 0.948 0.643 CB 1.670 116 residues pruned to eliminate duplicates Z: 34 16.369 1.896 0.648 0.387 0.818 0.515 CB 1.257 28 residues pruned to eliminate duplicates Z: 10 11.980 2.003 0.478 0.491 1.000 0.556 CB 1.362 10 residues pruned to eliminate duplicates Z: 119 77.941 2.368 0.954 0.551 0.907 0.542 CB 1.627 119 residues pruned to eliminate duplicates Z: 9 9.482 1.925 0.121 0.569 1.000 0.875 C 1.453 6 residues pruned to eliminate duplicates Z: 13 26.595 2.256 0.747 0.864 0.917 0.750 CA 1.558 13 residues pruned to eliminate duplicates Z: 63 52.938 2.312 0.892 0.467 0.968 0.645 CB 1.642 63 residues pruned to eliminate duplicates Z: 23 17.700 1.855 0.568 0.520 0.955 0.636 CB 1.332 23 residues pruned to eliminate duplicates Z: 15 13.334 2.037 0.511 0.561 0.786 0.714 CB 1.388 14 residues pruned to eliminate duplicates Z: 7 5.704 1.796 -0.035 0.704 0.833 0.833 CB 1.340 Z: 31 14.982 1.834 0.506 0.417 0.933 0.600 CB 1.157 35 residues pruned to eliminate duplicates Z: 65 61.566 2.393 0.916 0.531 0.938 0.688 CB 1.735 65 residues pruned to eliminate duplicates Z: 23 48.551 2.294 1.421 0.933 0.909 0.591 CB 1.431 23 residues pruned to eliminate duplicates Z: 21 47.729 2.499 1.087 0.917 0.950 0.550 CB 1.520 21 residues pruned to eliminate duplicates Z: 78 34.785 2.040 0.601 0.534 0.909 0.636 CB 1.291 78 residues pruned to eliminate duplicates Z: 16 5.539 1.823 -0.015 0.392 0.733 0.467 CB 1.219 11 residues pruned to eliminate duplicates Z: 6 6.606 1.834 0.339 0.592 1.000 1.000 CB 1.102 Z: 27 26.733 2.191 0.821 0.553 0.846 0.577 CB 1.475 27 residues pruned to eliminate duplicates Z: 12 27.643 2.352 0.641 0.892 0.909 0.818 CB 1.707 12 residues pruned to eliminate duplicates Z: 36 35.011 2.117 0.740 0.651 0.943 0.686 CB 1.481 36 residues pruned to eliminate duplicates Z: 65 60.808 2.347 0.938 0.598 0.938 0.625 CB 1.623 65 residues pruned to eliminate duplicates Z: 6 6.783 1.614 0.056 0.867 1.000 0.800 CB 1.302 6 residues pruned to eliminate duplicates Z: 70 44.372 2.104 0.746 0.574 0.957 0.667 CB 1.415 70 residues pruned to eliminate duplicates Z: 50 40.048 2.103 0.767 0.629 0.980 0.735 CB 1.392 50 residues pruned to eliminate duplicates Z: 73 60.960 2.348 0.982 0.585 0.903 0.472 CB 1.575 73 residues pruned to eliminate duplicates Z: 10 5.622 1.665 0.312 0.532 1.000 0.778 CB 0.831 8 residues pruned to eliminate duplicates Z: 10 7.102 1.978 0.061 0.644 0.778 0.556 CB 1.269 Z: 118 85.584 2.374 0.984 0.576 0.949 0.615 CB 1.646 118 residues pruned to eliminate duplicates Z: 12 13.350 1.846 0.527 0.588 0.909 0.636 CB 1.444 12 residues pruned to eliminate duplicates Z: 52 35.378 2.065 0.645 0.572 0.961 0.647 CB 1.417 52 residues pruned to eliminate duplicates Z: 8 4.696 1.881 -0.321 0.696 1.000 0.714 CB 1.162 7 residues pruned to eliminate duplicates Z: 24 13.938 1.933 0.354 0.453 0.870 0.565 CB 1.340 24 residues pruned to eliminate duplicates Z: 7 8.450 1.932 0.186 0.723 1.000 0.833 CB 1.231 Z: 10 6.075 1.699 0.399 0.610 0.889 0.444 CB 0.864 Z: 8 3.998 1.733 -0.272 0.688 0.857 0.714 CB 1.176 8 residues pruned to eliminate duplicates Z: 69 70.027 2.392 1.061 0.639 0.926 0.603 CB 1.632 69 residues pruned to eliminate duplicates Z: 67 44.076 2.109 0.749 0.595 0.970 0.652 CB 1.385 160 residues pruned to eliminate duplicates Z: 22 37.355 2.314 0.734 0.919 1.000 0.952 CB 1.432 22 residues pruned to eliminate duplicates Z: 9 4.448 1.825 -0.090 0.743 0.875 0.750 CB 0.870 9 residues pruned to eliminate duplicates Z: 24 18.144 1.839 0.654 0.481 0.957 0.652 CB 1.326 Z: 20 58.218 2.531 1.416 0.957 0.947 0.632 CB 1.582 20 residues pruned to eliminate duplicates Z: 21 43.182 2.469 0.822 0.920 0.950 0.850 CB 1.592 21 residues pruned to eliminate duplicates Z: 59 64.626 2.481 0.895 0.637 0.948 0.655 CB 1.673 59 residues pruned to eliminate duplicates Z: 7 3.018 1.574 -0.253 0.513 1.000 0.667 N 1.034 Z: 117 82.909 2.388 0.994 0.571 0.931 0.543 CB 1.620 117 residues pruned to eliminate duplicates Z: 8 18.745 2.268 0.795 0.901 1.000 0.857 CB 1.243 8 residues pruned to eliminate duplicates Z: 21 52.038 2.492 1.116 0.929 0.950 0.700 CB 1.626 21 residues pruned to eliminate duplicates Z: 114 78.531 2.373 0.947 0.544 0.938 0.593 CB 1.633 114 residues pruned to eliminate duplicates Z: 6 5.538 1.821 0.247 0.296 1.000 0.600 N 1.370 Z: 7 4.350 1.878 -0.212 0.691 0.833 0.667 CB 1.208 7 residues pruned to eliminate duplicates Z: 8 23.438 2.223 0.863 0.818 1.000 0.429 CA 1.623 8 residues pruned to eliminate duplicates Z: 10 21.861 2.157 0.676 0.871 1.000 0.889 CA 1.470 10 residues pruned to eliminate duplicates Z: 10 11.631 1.904 0.498 0.529 0.889 0.667 CA 1.486 Z: 38 38.018 2.149 0.675 0.632 1.000 0.703 CB 1.534 Z: 30 20.598 1.936 0.498 0.544 0.862 0.552 CB 1.466 30 residues pruned to eliminate duplicates Z: 9 6.842 1.650 0.340 0.604 1.000 0.625 CB 0.991 7 residues pruned to eliminate duplicates Z: 16 23.421 2.109 0.768 0.629 0.867 0.733 CB 1.657 16 residues pruned to eliminate duplicates Z: 62 58.387 2.427 0.815 0.611 0.918 0.656 CB 1.664 62 residues pruned to eliminate duplicates Z: 8 9.199 1.662 0.217 0.861 1.000 0.429 CA 1.262 8 residues pruned to eliminate duplicates Z: 13 7.374 1.803 0.533 0.437 0.750 0.417 CB 1.096 13 residues pruned to eliminate duplicates Z: 57 64.586 2.413 1.098 0.653 0.946 0.625 CB 1.563 57 residues pruned to eliminate duplicates Z: 14 24.077 2.101 0.588 0.875 1.000 0.692 CB 1.456 14 residues pruned to eliminate duplicates Z: 60 43.233 2.110 0.757 0.591 0.983 0.610 CB 1.415 98 residues pruned to eliminate duplicates Z: 8 9.694 1.710 0.217 0.911 1.000 0.857 CB 1.248 Z: 6 8.920 1.718 0.259 0.873 1.000 0.600 CB 1.343 6 residues pruned to eliminate duplicates Z: 9 11.262 1.912 0.530 0.609 1.000 0.875 CB 1.228 10 residues pruned to eliminate duplicates Z: 83 85.179 2.459 1.167 0.625 0.927 0.683 CB 1.694 83 residues pruned to eliminate duplicates Z: 58 32.399 2.036 0.648 0.543 0.947 0.526 CB 1.295 20 residues pruned to eliminate duplicates Z: 25 17.942 1.838 0.583 0.591 0.958 0.708 CB 1.205 25 residues pruned to eliminate duplicates Z: 8 11.475 1.661 0.492 0.867 1.000 0.857 CA 1.280 8 residues pruned to eliminate duplicates Z: 16 6.812 1.680 0.483 0.382 0.667 0.467 CB 1.201 16 residues pruned to eliminate duplicates Z: 7 6.819 1.925 0.238 0.683 0.833 0.667 CB 1.184 7 residues pruned to eliminate duplicates Z: 65 40.838 2.206 0.696 0.475 0.938 0.641 CB 1.492 75 residues pruned to eliminate duplicates Z: 12 10.070 1.799 0.512 0.498 0.818 0.727 CB 1.367 12 residues pruned to eliminate duplicates Z: 52 39.974 2.307 0.762 0.458 0.882 0.647 CB 1.629 52 residues pruned to eliminate duplicates Z: 37 36.210 2.240 0.789 0.482 0.917 0.556 CB 1.674 37 residues pruned to eliminate duplicates Z: 15 22.064 2.044 0.672 0.708 1.000 0.786 CB 1.427 15 residues pruned to eliminate duplicates Z: 12 13.307 1.813 1.112 0.498 0.818 0.727 CA 1.284 Z: 9 4.305 1.789 -0.012 0.459 0.875 0.500 CB 1.026 9 residues pruned to eliminate duplicates Z: 10 7.657 1.996 -0.108 0.535 0.889 0.333 CB 1.558 9 residues pruned to eliminate duplicates Z: 11 6.762 1.841 0.287 0.429 0.800 0.700 CB 1.214 Z: 6 4.505 1.847 0.052 0.632 0.800 0.800 CB 1.144 6 residues pruned to eliminate duplicates Z: 8 5.427 1.627 0.470 0.558 1.000 0.857 CB 0.810 7 1.173 1.420 0.269 0.268 0.333 0.333 CB 1.038 ? Z: 7 9.682 1.734 0.365 0.866 1.000 0.667 CB 1.222 7 residues pruned to eliminate duplicates Z: 8 3.772 1.682 0.177 0.443 0.714 0.571 CB 1.070 9 residues pruned to eliminate duplicates Z: 22 13.681 1.851 0.579 0.416 0.905 0.571 CB 1.232 14 residues pruned to eliminate duplicates Z: 35 23.744 1.929 0.833 0.475 0.882 0.618 CB 1.339 47 residues pruned to eliminate duplicates Z: 10 10.096 1.973 0.221 0.529 0.889 0.778 C 1.527 9 residues pruned to eliminate duplicates Z: 13 10.590 1.693 0.776 0.602 0.917 0.833 CB 1.006 13 residues pruned to eliminate duplicates Z: 29 12.815 1.878 0.449 0.357 0.857 0.679 CB 1.210 36 residues pruned to eliminate duplicates Z: 7 7.664 1.682 0.685 0.545 1.000 0.667 CA 1.057 8 residues pruned to eliminate duplicates Z: 118 86.180 2.388 0.922 0.593 0.949 0.658 CB 1.674 118 residues pruned to eliminate duplicates Z: 116 79.527 2.389 0.901 0.575 0.922 0.652 CB 1.647 116 residues pruned to eliminate duplicates Z: 8 7.375 2.107 -0.269 0.719 1.000 0.714 CB 1.486 8 residues pruned to eliminate duplicates Z: 11 5.576 1.719 0.491 0.400 0.700 0.400 CB 1.092 Z: 86 75.475 2.436 0.921 0.598 0.941 0.682 CB 1.692 86 residues pruned to eliminate duplicates Z: 8 4.396 1.707 0.433 0.349 0.714 0.571 CB 1.120 Z: 11 5.919 1.721 0.118 0.416 0.800 0.700 N 1.328 11 residues pruned to eliminate duplicates Z: 35 39.838 2.304 0.895 0.596 0.941 0.588 CB 1.517 35 residues pruned to eliminate duplicates Z: 37 24.906 1.958 0.670 0.538 0.944 0.417 CB 1.295 37 residues pruned to eliminate duplicates Z: 92 78.441 2.400 1.020 0.583 0.978 0.648 CB 1.601 92 residues pruned to eliminate duplicates Z: 28 38.875 2.285 0.847 0.595 0.926 0.704 CB 1.748 28 residues pruned to eliminate duplicates Z: 14 17.841 1.973 0.575 0.592 0.923 0.615 CA 1.580 14 residues pruned to eliminate duplicates Z: 20 23.104 1.997 0.626 0.660 1.000 0.684 CB 1.407 20 residues pruned to eliminate duplicates Z: 9 4.344 1.831 0.230 0.347 0.750 0.250 CB 1.073 9 residues pruned to eliminate duplicates Z: 49 33.473 2.246 0.731 0.421 0.896 0.604 CB 1.506 49 residues pruned to eliminate duplicates Z: 7 8.563 2.121 -0.224 0.777 1.000 0.833 CB 1.663 7 residues pruned to eliminate duplicates Z: 11 14.350 1.855 0.386 0.675 1.000 0.800 CB 1.502 12 residues pruned to eliminate duplicates Z: 7 5.262 1.790 0.356 0.534 1.000 0.500 CB 0.856 Z: 9 2.549 1.533 0.383 0.292 0.625 0.375 CB 0.859 Z: 9 9.018 1.768 0.187 0.582 1.000 0.625 CB 1.403 Z: 34 41.357 2.284 0.801 0.628 1.000 0.636 CB 1.551 34 residues pruned to eliminate duplicates Z: 9 8.336 1.533 0.951 0.564 0.875 0.500 CA 1.059 4 residues pruned to eliminate duplicates Z: 8 2.512 1.683 0.012 0.268 0.857 0.571 CB 0.846 8 residues pruned to eliminate duplicates Z: 12 17.039 1.951 0.575 0.816 1.000 0.727 CB 1.270 12 residues pruned to eliminate duplicates Z: 17 45.925 2.527 1.254 0.922 0.875 0.625 CB 1.620 17 residues pruned to eliminate duplicates Z: 37 27.239 2.002 0.611 0.610 0.889 0.639 CB 1.426 37 residues pruned to eliminate duplicates Z: 31 26.633 2.113 0.618 0.537 0.933 0.667 CB 1.470 118 residues pruned to eliminate duplicates Z: 7 8.868 1.742 0.387 0.886 1.000 0.667 CB 1.081 Z: 76 71.579 2.410 1.042 0.624 0.907 0.587 CB 1.649 76 residues pruned to eliminate duplicates Z: 9 7.088 1.693 0.538 0.505 0.875 0.875 CB 1.095 Z: 89 79.319 2.431 1.052 0.584 0.955 0.602 CB 1.638 89 residues pruned to eliminate duplicates Z: 6 5.724 1.590 0.319 0.545 1.000 0.400 CB 1.168 Z: 14 7.658 1.750 0.483 0.404 0.769 0.462 CB 1.177 18 residues pruned to eliminate duplicates Z: 9 8.708 1.817 0.726 0.601 0.750 0.625 CB 1.188 10 residues pruned to eliminate duplicates Z: 45 31.416 1.998 0.718 0.586 0.955 0.795 CB 1.331 7 residues pruned to eliminate duplicates Z: 11 7.948 1.847 0.894 0.334 0.700 0.600 CB 1.232 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 6.948 1.507 1.152 0.435 1.000 0.600 CA 1.024 7 residues pruned to eliminate duplicates Z: 6 3.639 1.304 0.387 0.350 1.000 0.400 N 1.059 Z: 7 8.538 1.515 0.287 0.845 1.000 0.667 CB 1.328 7 residues pruned to eliminate duplicates Z: 116 82.017 2.401 0.939 0.564 0.922 0.670 CB 1.675 116 residues pruned to eliminate duplicates Z: 116 81.066 2.392 0.876 0.570 0.948 0.643 CB 1.662 116 residues pruned to eliminate duplicates Z: 44 55.428 2.406 0.890 0.715 0.953 0.767 CB 1.605 44 residues pruned to eliminate duplicates Z: 115 81.555 2.404 0.865 0.578 0.947 0.658 CB 1.668 115 residues pruned to eliminate duplicates Z: 118 83.037 2.387 0.902 0.586 0.949 0.650 CB 1.641 118 residues pruned to eliminate duplicates Z: 100 84.140 2.442 0.979 0.590 0.939 0.657 CB 1.710 100 residues pruned to eliminate duplicates Z: 116 82.424 2.383 0.928 0.580 0.939 0.643 CB 1.650 116 residues pruned to eliminate duplicates Z: 117 83.402 2.396 0.957 0.582 0.931 0.638 CB 1.640 117 residues pruned to eliminate duplicates Z: 55 62.010 2.408 0.957 0.671 0.963 0.704 CB 1.589 55 residues pruned to eliminate duplicates Z: 118 78.628 2.376 0.871 0.562 0.940 0.658 CB 1.638 118 residues pruned to eliminate duplicates Z: 105 80.911 2.413 0.934 0.568 0.952 0.615 CB 1.672 105 residues pruned to eliminate duplicates Z: 90 76.870 2.420 0.869 0.595 0.978 0.629 CB 1.683 90 residues pruned to eliminate duplicates Z: 93 76.514 2.416 0.946 0.588 0.946 0.685 CB 1.649 93 residues pruned to eliminate duplicates Z: 100 81.826 2.433 0.931 0.590 0.949 0.636 CB 1.692 100 residues pruned to eliminate duplicates Z: 86 73.692 2.432 0.890 0.611 0.929 0.659 CB 1.684 86 residues pruned to eliminate duplicates Z: 118 81.903 2.385 0.931 0.560 0.940 0.658 CB 1.649 118 residues pruned to eliminate duplicates Z: 68 75.150 2.440 1.067 0.660 0.940 0.731 CB 1.669 68 residues pruned to eliminate duplicates Z: 118 87.026 2.392 0.929 0.603 0.949 0.667 CB 1.666 118 residues pruned to eliminate duplicates Z: 107 80.903 2.389 0.977 0.567 0.943 0.623 CB 1.653 107 residues pruned to eliminate duplicates Z: 116 83.220 2.385 0.978 0.572 0.930 0.661 CB 1.650 116 residues pruned to eliminate duplicates Z: 119 82.764 2.366 0.971 0.558 0.932 0.636 CB 1.657 119 residues pruned to eliminate duplicates Z: 86 80.346 2.442 0.976 0.626 0.941 0.706 CB 1.703 86 residues pruned to eliminate duplicates Z: 120 83.068 2.372 0.936 0.561 0.950 0.630 CB 1.645 120 residues pruned to eliminate duplicates Z: 106 82.708 2.402 1.008 0.573 0.943 0.686 CB 1.653 106 residues pruned to eliminate duplicates Z: 68 68.528 2.420 0.990 0.644 0.940 0.612 CB 1.616 68 residues pruned to eliminate duplicates Z: 87 80.131 2.413 1.023 0.602 0.953 0.663 CB 1.685 87 residues pruned to eliminate duplicates Z: 117 86.404 2.396 0.974 0.582 0.948 0.629 CB 1.653 117 residues pruned to eliminate duplicates Z: 116 84.114 2.388 0.952 0.575 0.948 0.643 CB 1.651 116 residues pruned to eliminate duplicates Z: 70 71.115 2.395 1.036 0.641 0.957 0.609 CB 1.609 70 residues pruned to eliminate duplicates Z: 117 83.583 2.394 0.944 0.594 0.922 0.681 CB 1.653 117 residues pruned to eliminate duplicates Z: 91 78.743 2.430 1.019 0.579 0.944 0.578 CB 1.660 91 residues pruned to eliminate duplicates Z: 119 82.308 2.363 0.985 0.570 0.924 0.602 CB 1.635 119 residues pruned to eliminate duplicates Z: 87 80.820 2.435 1.111 0.569 0.942 0.581 CB 1.684 87 residues pruned to eliminate duplicates Z: 69 69.911 2.412 1.004 0.648 0.926 0.529 CB 1.649 69 residues pruned to eliminate duplicates Z: 122 78.374 2.349 0.948 0.559 0.926 0.595 CB 1.588 122 residues pruned to eliminate duplicates Z: 117 90.432 2.397 1.001 0.593 0.974 0.595 CB 1.644 117 residues pruned to eliminate duplicates Z: 117 84.454 2.393 0.937 0.586 0.957 0.603 CB 1.628 117 residues pruned to eliminate duplicates Z: 117 81.645 2.387 0.930 0.575 0.948 0.526 CB 1.614 117 residues pruned to eliminate duplicates Z: 106 81.549 2.402 0.970 0.571 0.952 0.581 CB 1.649 106 residues pruned to eliminate duplicates Z: 117 87.537 2.399 1.024 0.578 0.940 0.672 CB 1.652 117 residues pruned to eliminate duplicates Z: 116 81.811 2.390 0.980 0.569 0.922 0.617 CB 1.637 116 residues pruned to eliminate duplicates Z: 118 81.165 2.364 0.994 0.563 0.915 0.581 CB 1.638 118 residues pruned to eliminate duplicates Z: 107 82.759 2.395 1.052 0.561 0.953 0.575 CB 1.617 107 residues pruned to eliminate duplicates Z: 86 84.814 2.438 1.106 0.617 0.953 0.529 CB 1.683 86 residues pruned to eliminate duplicates Z: 92 76.661 2.412 1.001 0.574 0.967 0.560 CB 1.603 92 residues pruned to eliminate duplicates Z: 117 81.845 2.390 0.956 0.560 0.922 0.595 CB 1.663 117 residues pruned to eliminate duplicates Z: 116 86.972 2.410 1.031 0.584 0.922 0.617 CB 1.659 116 residues pruned to eliminate duplicates Z: 91 80.524 2.427 1.012 0.609 0.956 0.578 CB 1.639 91 residues pruned to eliminate duplicates Z: 90 79.602 2.425 1.042 0.597 0.955 0.607 CB 1.627 90 residues pruned to eliminate duplicates Z: 66 65.234 2.377 1.093 0.614 0.908 0.569 CB 1.608 66 residues pruned to eliminate duplicates Z: 88 68.200 2.364 0.972 0.561 0.920 0.575 CB 1.608 88 residues pruned to eliminate duplicates Z: 68 77.999 2.443 1.143 0.644 0.970 0.612 CB 1.639 68 residues pruned to eliminate duplicates Z: 90 78.437 2.405 0.985 0.591 0.955 0.584 CB 1.671 90 residues pruned to eliminate duplicates Z: 117 80.229 2.375 1.021 0.557 0.914 0.629 CB 1.606 117 residues pruned to eliminate duplicates Z: 116 87.217 2.398 1.015 0.576 0.948 0.609 CB 1.651 116 residues pruned to eliminate duplicates Z: 116 82.022 2.394 0.983 0.560 0.930 0.583 CB 1.633 116 residues pruned to eliminate duplicates Z: 117 87.178 2.396 1.012 0.581 0.931 0.612 CB 1.668 117 residues pruned to eliminate duplicates Z: 116 83.808 2.401 0.997 0.572 0.930 0.600 CB 1.635 116 residues pruned to eliminate duplicates Z: 52 51.080 2.303 1.139 0.597 0.863 0.412 CB 1.535 52 residues pruned to eliminate duplicates Z: 68 70.057 2.425 1.072 0.643 0.925 0.537 CB 1.610 68 residues pruned to eliminate duplicates Z: 75 47.995 2.288 0.766 0.460 0.905 0.622 CB 1.589 75 residues pruned to eliminate duplicates Z: 117 82.241 2.390 0.948 0.571 0.931 0.586 CB 1.645 117 residues pruned to eliminate duplicates Z: 114 73.549 2.365 0.950 0.543 0.876 0.566 CB 1.641 114 residues pruned to eliminate duplicates Z: 73 60.130 2.378 0.911 0.509 0.903 0.653 CB 1.712 73 residues pruned to eliminate duplicates Z: 74 60.075 2.373 0.794 0.520 0.959 0.630 CB 1.688 74 residues pruned to eliminate duplicates Z: 87 80.521 2.443 1.093 0.614 0.919 0.628 CB 1.660 87 residues pruned to eliminate duplicates Z: 41 41.434 2.292 0.906 0.449 0.975 0.525 CB 1.621 41 residues pruned to eliminate duplicates Z: 111 82.336 2.416 0.965 0.541 0.945 0.600 CB 1.680 111 residues pruned to eliminate duplicates Z: 64 48.986 2.312 0.797 0.474 0.921 0.651 CB 1.656 64 residues pruned to eliminate duplicates Z: 40 40.908 2.315 0.930 0.499 0.897 0.641 CB 1.635 40 residues pruned to eliminate duplicates Z: 105 81.132 2.411 0.993 0.568 0.933 0.577 CB 1.662 105 residues pruned to eliminate duplicates Z: 105 84.223 2.411 1.003 0.579 0.952 0.673 CB 1.665 105 residues pruned to eliminate duplicates Z: 39 39.822 2.326 0.889 0.431 0.947 0.658 CB 1.667 39 residues pruned to eliminate duplicates Z: 114 82.169 2.386 0.977 0.568 0.929 0.513 CB 1.652 114 residues pruned to eliminate duplicates Z: 76 56.389 2.322 0.839 0.463 0.960 0.600 CB 1.650 76 residues pruned to eliminate duplicates Z: 65 56.670 2.345 0.864 0.497 0.953 0.656 CB 1.705 65 residues pruned to eliminate duplicates Z: 116 82.955 2.392 0.975 0.553 0.965 0.591 CB 1.610 116 residues pruned to eliminate duplicates Z: 65 52.660 2.327 0.867 0.478 0.938 0.641 CB 1.652 65 residues pruned to eliminate duplicates Z: 40 37.281 2.307 0.865 0.453 0.923 0.641 CB 1.578 40 residues pruned to eliminate duplicates Z: 105 87.755 2.412 1.088 0.574 0.962 0.606 CB 1.655 105 residues pruned to eliminate duplicates Z: 118 83.329 2.367 1.056 0.552 0.923 0.598 CB 1.631 118 residues pruned to eliminate duplicates Z: 37 37.721 2.321 0.814 0.475 0.917 0.694 CB 1.672 37 residues pruned to eliminate duplicates Z: 116 86.161 2.397 0.983 0.576 0.957 0.652 CB 1.642 116 residues pruned to eliminate duplicates Z: 117 84.007 2.388 1.022 0.576 0.922 0.647 CB 1.628 117 residues pruned to eliminate duplicates Z: 116 83.114 2.397 0.951 0.576 0.939 0.617 CB 1.640 116 residues pruned to eliminate duplicates Z: 40 40.534 2.317 0.849 0.482 0.897 0.615 CB 1.719 40 residues pruned to eliminate duplicates Z: 40 42.181 2.339 0.891 0.482 0.923 0.744 CB 1.685 40 residues pruned to eliminate duplicates Z: 33 30.688 2.218 0.930 0.519 0.844 0.656 CB 1.474 33 residues pruned to eliminate duplicates Z: 20 26.301 2.186 1.006 0.532 0.789 0.632 CA 1.688 20 residues pruned to eliminate duplicates Z: 115 72.626 2.352 0.859 0.547 0.912 0.596 CB 1.628 115 residues pruned to eliminate duplicates Z: 18 29.856 2.280 0.877 0.560 0.941 0.706 CB 1.697 18 residues pruned to eliminate duplicates Z: 116 84.465 2.389 0.960 0.580 0.965 0.574 CB 1.613 116 residues pruned to eliminate duplicates Z: 37 44.143 2.319 1.085 0.487 0.917 0.611 CB 1.682 37 residues pruned to eliminate duplicates Z: 41 38.259 2.298 0.847 0.440 0.900 0.600 CB 1.684 41 residues pruned to eliminate duplicates Z: 106 87.869 2.394 1.073 0.590 0.952 0.600 CB 1.665 106 residues pruned to eliminate duplicates Z: 107 83.021 2.407 0.964 0.583 0.953 0.575 CB 1.653 107 residues pruned to eliminate duplicates Z: 116 84.476 2.386 0.998 0.571 0.939 0.583 CB 1.642 116 residues pruned to eliminate duplicates Z: 116 83.786 2.394 1.018 0.556 0.939 0.617 CB 1.630 116 residues pruned to eliminate duplicates Z: 72 51.565 2.319 0.766 0.496 0.915 0.648 CB 1.638 72 residues pruned to eliminate duplicates Z: 117 85.861 2.374 1.039 0.584 0.931 0.603 CB 1.631 117 residues pruned to eliminate duplicates Z: 116 88.790 2.399 0.984 0.591 0.957 0.609 CB 1.667 119 residues pruned to eliminate duplicates Z: 7 6.418 1.393 1.789 0.441 1.000 0.333 C 0.717 7 residues pruned to eliminate duplicates Z: 11 19.381 2.208 0.778 0.655 0.800 0.700 N 1.689 11 residues pruned to eliminate duplicates Z: 11 22.877 2.280 0.764 0.643 0.900 0.700 CB 1.749 11 residues pruned to eliminate duplicates Z: 6 4.524 1.730 0.694 0.330 0.800 0.800 CB 1.040 6 residues pruned to eliminate duplicates Z: 92 73.877 2.350 1.081 0.564 0.901 0.538 CB 1.651 92 residues pruned to eliminate duplicates Z: 11 22.315 2.280 0.708 0.662 0.900 0.800 CB 1.733 11 residues pruned to eliminate duplicates Z: 50 35.652 2.095 0.722 0.582 0.939 0.653 CB 1.390 46 residues pruned to eliminate duplicates Z: 16 25.317 2.211 0.649 0.769 1.000 0.667 CB 1.413 16 residues pruned to eliminate duplicates Z: 39 35.116 2.126 0.717 0.637 0.921 0.579 CB 1.491 39 residues pruned to eliminate duplicates Z: 55 33.959 2.036 0.715 0.546 0.944 0.556 CB 1.340 53 residues pruned to eliminate duplicates Z: 14 24.756 2.188 0.574 0.899 1.000 0.923 CA 1.425 14 residues pruned to eliminate duplicates Z: 51 34.765 2.100 0.645 0.557 0.940 0.640 CB 1.432 52 residues pruned to eliminate duplicates Z: 13 31.152 2.290 0.893 0.879 0.917 0.750 CA 1.641 13 residues pruned to eliminate duplicates Z: 56 39.233 2.123 0.661 0.610 0.964 0.727 CB 1.402 106 residues pruned to eliminate duplicates Z: 70 46.426 2.102 0.802 0.592 0.971 0.667 CB 1.391 70 residues pruned to eliminate duplicates Z: 70 42.498 2.097 0.722 0.581 0.957 0.667 CB 1.370 70 residues pruned to eliminate duplicates Z: 40 34.711 2.115 0.669 0.604 0.949 0.769 CB 1.504 Z: 12 23.012 2.174 0.494 0.825 1.000 0.727 CB 1.613 12 residues pruned to eliminate duplicates 198 residues left after pruning, divided into chains as follows: A: 9 B: 13 C: 11 D: 9 E: 116 F: 40 CC for partial structure against native data = 39.85 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.522, Connect. = 0.781 for dens.mod. cycle 1 = 0.300, Contrast = 0.597, Connect. = 0.803 for dens.mod. cycle 2 = 0.300, Contrast = 0.713, Connect. = 0.825 for dens.mod. cycle 3 = 0.300, Contrast = 0.721, Connect. = 0.826 for dens.mod. cycle 4 = 0.300, Contrast = 0.732, Connect. = 0.827 for dens.mod. cycle 5 = 0.300, Contrast = 0.733, Connect. = 0.829 for dens.mod. cycle 6 = 0.300, Contrast = 0.738, Connect. = 0.829 for dens.mod. cycle 7 = 0.300, Contrast = 0.737, Connect. = 0.830 for dens.mod. cycle 8 = 0.300, Contrast = 0.739, Connect. = 0.831 for dens.mod. cycle 9 = 0.300, Contrast = 0.737, Connect. = 0.832 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1226 peaks > 0.5 sigma used to seed fragment search Space for about 340 unique residues taking solvent into account 296 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 117 88.149 2.390 1.025 0.599 0.948 0.603 CB 1.622 B: 64 52.254 2.317 0.856 0.508 0.937 0.667 CB 1.621 64 residues pruned to eliminate duplicates C: 20 50.763 2.474 1.131 0.938 1.000 0.947 CB 1.535 20 residues pruned to eliminate duplicates D: 117 79.354 2.370 0.908 0.570 0.966 0.552 CB 1.577 117 residues pruned to eliminate duplicates E: 11 21.266 1.906 1.045 0.776 0.900 0.600 CA 1.503 11 residues pruned to eliminate duplicates F: 118 84.385 2.362 0.959 0.571 0.966 0.573 CB 1.630 118 residues pruned to eliminate duplicates G: 9 24.870 2.218 0.746 0.812 1.000 0.750 CA 1.730 9 residues pruned to eliminate duplicates H: 18 56.663 2.503 1.288 0.940 1.000 0.706 CB 1.666 18 residues pruned to eliminate duplicates I: 23 39.155 2.230 1.052 0.845 0.955 0.773 CB 1.421 23 residues pruned to eliminate duplicates J: 20 46.172 2.480 0.964 0.928 0.947 0.842 CB 1.608 20 residues pruned to eliminate duplicates K: 116 80.889 2.381 0.942 0.566 0.939 0.617 CB 1.628 116 residues pruned to eliminate duplicates L: 9 22.431 2.254 0.750 0.769 1.000 0.625 CA 1.585 9 residues pruned to eliminate duplicates M: 11 22.113 2.006 1.016 0.838 0.900 0.700 CB 1.436 11 residues pruned to eliminate duplicates N: 11 18.490 2.216 0.735 0.598 0.800 0.700 CB 1.731 11 residues pruned to eliminate duplicates O: 116 78.378 2.365 0.860 0.568 0.939 0.635 CB 1.656 116 residues pruned to eliminate duplicates P: 14 29.019 2.177 0.727 0.890 1.000 0.846 CA 1.541 Q: 109 78.254 2.387 0.950 0.570 0.944 0.620 CB 1.601 109 residues pruned to eliminate duplicates R: 119 74.172 2.353 0.882 0.542 0.932 0.534 CB 1.588 119 residues pruned to eliminate duplicates S: 13 20.374 2.137 0.594 0.678 0.917 0.833 CB 1.599 13 residues pruned to eliminate duplicates T: 51 43.627 2.191 0.750 0.581 0.980 0.720 CB 1.520 14 residues pruned to eliminate duplicates U: 16 21.942 2.170 0.742 0.615 0.933 0.733 CB 1.439 16 residues pruned to eliminate duplicates V: 117 82.904 2.374 0.873 0.584 0.974 0.603 CB 1.639 117 residues pruned to eliminate duplicates W: 117 81.251 2.384 0.966 0.567 0.940 0.603 CB 1.606 117 residues pruned to eliminate duplicates X: 71 49.140 2.153 0.791 0.572 0.957 0.700 CB 1.484 71 residues pruned to eliminate duplicates Y: 72 54.480 2.347 0.822 0.490 0.930 0.592 CB 1.643 72 residues pruned to eliminate duplicates Z: 18 52.370 2.442 1.176 0.932 1.000 0.765 CB 1.669 18 residues pruned to eliminate duplicates Z: 14 28.758 2.218 0.627 0.904 1.000 0.846 CA 1.575 14 residues pruned to eliminate duplicates Z: 68 63.947 2.403 0.828 0.665 0.925 0.776 CB 1.650 68 residues pruned to eliminate duplicates Z: 14 28.604 2.169 0.705 0.902 1.000 0.692 CA 1.530 14 residues pruned to eliminate duplicates Z: 18 61.350 2.502 1.587 0.941 1.000 0.353 CB 1.595 18 residues pruned to eliminate duplicates Z: 116 87.035 2.391 0.969 0.590 0.965 0.652 CB 1.638 116 residues pruned to eliminate duplicates Z: 119 79.421 2.345 0.955 0.587 0.924 0.610 CB 1.588 119 residues pruned to eliminate duplicates Z: 21 52.601 2.455 1.300 0.913 0.950 0.550 CB 1.552 21 residues pruned to eliminate duplicates Z: 14 26.654 2.184 0.788 0.880 0.923 0.769 CA 1.486 14 residues pruned to eliminate duplicates Z: 69 65.892 2.393 0.840 0.642 0.956 0.691 CB 1.663 69 residues pruned to eliminate duplicates Z: 117 79.751 2.374 0.876 0.572 0.931 0.603 CB 1.666 117 residues pruned to eliminate duplicates Z: 116 84.634 2.383 0.904 0.585 0.974 0.609 CB 1.647 116 residues pruned to eliminate duplicates Z: 117 82.574 2.372 0.957 0.557 0.957 0.526 CB 1.634 117 residues pruned to eliminate duplicates Z: 124 74.371 2.306 0.864 0.554 0.951 0.569 CB 1.556 124 residues pruned to eliminate duplicates Z: 93 75.678 2.367 0.957 0.569 0.957 0.652 CB 1.665 93 residues pruned to eliminate duplicates Z: 51 42.277 2.168 0.851 0.600 0.960 0.700 CB 1.410 51 residues pruned to eliminate duplicates Z: 18 54.847 2.486 1.354 0.935 1.000 0.235 CB 1.584 18 residues pruned to eliminate duplicates Z: 9 20.434 2.148 0.516 0.875 1.000 0.750 CA 1.613 9 residues pruned to eliminate duplicates Z: 116 82.458 2.381 0.963 0.578 0.930 0.617 CB 1.641 116 residues pruned to eliminate duplicates Z: 11 17.312 1.876 0.559 0.872 1.000 0.600 CB 1.364 11 residues pruned to eliminate duplicates Z: 12 6.067 1.920 0.169 0.374 0.727 0.364 CB 1.281 Z: 116 82.526 2.372 0.951 0.581 0.948 0.652 CB 1.622 116 residues pruned to eliminate duplicates Z: 39 28.379 2.225 0.776 0.446 0.842 0.632 CB 1.463 39 residues pruned to eliminate duplicates Z: 123 79.765 2.319 0.934 0.577 0.943 0.590 CB 1.586 123 residues pruned to eliminate duplicates Z: 7 13.213 2.075 0.418 0.803 1.000 0.667 CA 1.407 Z: 7 13.115 2.056 0.133 0.860 1.000 0.833 CB 1.690 7 residues pruned to eliminate duplicates Z: 18 22.636 2.202 0.845 0.856 0.882 0.765 CB 1.129 18 residues pruned to eliminate duplicates Z: 13 10.943 1.747 0.827 0.528 1.000 0.750 CB 0.963 11 residues pruned to eliminate duplicates Z: 11 15.645 1.805 0.746 0.649 0.900 0.800 CA 1.517 Z: 115 74.322 2.343 0.889 0.545 0.956 0.535 CB 1.574 115 residues pruned to eliminate duplicates Z: 18 43.587 2.484 0.801 0.942 1.000 1.000 CB 1.639 18 residues pruned to eliminate duplicates Z: 118 79.785 2.354 0.901 0.555 0.957 0.598 CB 1.633 118 residues pruned to eliminate duplicates Z: 50 45.717 2.213 0.747 0.635 0.980 0.673 CB 1.519 53 residues pruned to eliminate duplicates Z: 15 28.068 2.096 0.983 0.892 0.857 0.714 CB 1.513 15 residues pruned to eliminate duplicates Z: 50 44.804 2.208 0.818 0.586 0.980 0.694 CB 1.499 50 residues pruned to eliminate duplicates Z: 65 48.891 2.311 0.733 0.478 0.953 0.641 CB 1.638 65 residues pruned to eliminate duplicates Z: 8 15.526 1.952 0.456 0.889 1.000 1.000 CA 1.486 8 residues pruned to eliminate duplicates Z: 64 58.097 2.328 0.814 0.522 0.968 0.667 CB 1.751 64 residues pruned to eliminate duplicates Z: 117 85.351 2.383 0.969 0.604 0.940 0.638 CB 1.629 117 residues pruned to eliminate duplicates Z: 24 14.994 2.040 0.348 0.472 0.826 0.565 CB 1.416 8 residues pruned to eliminate duplicates Z: 10 5.451 1.851 -0.206 0.377 1.000 0.444 CB 1.410 7 residues pruned to eliminate duplicates Z: 12 15.881 1.772 0.685 0.682 1.000 0.727 CB 1.357 11 residues pruned to eliminate duplicates Z: 45 36.819 2.171 0.698 0.638 0.932 0.682 CB 1.420 95 residues pruned to eliminate duplicates Z: 20 45.336 2.477 0.910 0.926 0.947 0.842 CB 1.627 20 residues pruned to eliminate duplicates Z: 8 9.909 2.038 -0.107 0.719 1.000 0.857 N 1.689 Z: 9 16.390 1.963 1.094 0.745 1.000 0.875 CB 1.132 Z: 14 20.362 2.187 0.459 0.877 0.923 0.846 CA 1.392 Z: 41 46.503 2.243 0.812 0.589 0.975 0.675 CB 1.704 14 residues pruned to eliminate duplicates Z: 9 10.062 2.064 -0.118 0.769 1.000 0.750 CB 1.540 Z: 12 11.598 1.804 0.478 0.648 1.000 0.636 CB 1.142 12 residues pruned to eliminate duplicates Z: 90 43.570 2.082 0.710 0.517 0.910 0.629 CB 1.402 73 residues pruned to eliminate duplicates Z: 18 46.951 2.393 1.241 0.916 1.000 0.765 CB 1.499 18 residues pruned to eliminate duplicates Z: 19 16.864 1.770 0.683 0.541 0.944 0.611 CB 1.356 17 residues pruned to eliminate duplicates Z: 8 12.277 1.924 0.205 0.883 1.000 0.714 CA 1.448 8 residues pruned to eliminate duplicates Z: 116 81.966 2.375 0.981 0.572 0.948 0.583 CB 1.599 116 residues pruned to eliminate duplicates Z: 24 16.858 1.800 0.540 0.541 0.957 0.826 CB 1.274 22 residues pruned to eliminate duplicates Z: 19 8.516 1.798 0.318 0.458 0.778 0.500 CB 1.136 14 residues pruned to eliminate duplicates Z: 14 5.553 1.957 -0.070 0.376 0.769 0.231 CB 1.256 10 residues pruned to eliminate duplicates Z: 101 69.727 2.326 0.956 0.537 0.930 0.590 CB 1.589 101 residues pruned to eliminate duplicates Z: 7 15.071 2.044 0.394 0.853 1.000 0.667 CA 1.595 7 residues pruned to eliminate duplicates Z: 7 4.722 2.010 -0.367 0.684 0.833 0.833 CB 1.535 6 residues pruned to eliminate duplicates Z: 114 81.237 2.386 0.882 0.581 0.956 0.655 CB 1.648 114 residues pruned to eliminate duplicates Z: 84 47.216 2.064 0.706 0.534 0.964 0.627 CB 1.476 190 residues pruned to eliminate duplicates Z: 30 16.580 1.944 0.477 0.411 0.862 0.448 CB 1.367 Z: 10 7.976 1.945 0.051 0.552 0.889 0.556 CB 1.391 10 residues pruned to eliminate duplicates Z: 50 44.649 2.180 0.865 0.604 0.959 0.612 CB 1.481 Z: 14 27.965 2.202 0.674 0.923 1.000 0.769 CA 1.478 14 residues pruned to eliminate duplicates Z: 8 10.172 1.971 0.559 0.634 1.000 0.714 CB 1.104 Z: 74 45.237 2.094 0.695 0.560 0.959 0.644 CB 1.468 50 residues pruned to eliminate duplicates Z: 14 22.939 2.184 0.411 0.924 1.000 1.000 CA 1.450 14 residues pruned to eliminate duplicates Z: 118 72.377 2.318 0.870 0.559 0.932 0.581 CB 1.565 118 residues pruned to eliminate duplicates Z: 9 11.904 2.055 0.334 0.723 0.875 0.500 CA 1.436 9 residues pruned to eliminate duplicates Z: 6 5.980 1.562 0.117 0.786 1.000 0.600 CA 1.192 6 residues pruned to eliminate duplicates Z: 19 15.685 1.759 0.702 0.510 0.944 0.611 CB 1.295 19 residues pruned to eliminate duplicates Z: 55 46.613 2.147 0.799 0.585 0.981 0.648 CB 1.541 56 residues pruned to eliminate duplicates Z: 21 46.015 2.419 0.820 0.903 1.000 0.800 CB 1.666 21 residues pruned to eliminate duplicates Z: 7 6.339 1.786 0.521 0.573 0.667 0.667 N 1.331 Z: 12 16.386 1.881 1.310 0.716 0.818 0.727 CB 1.143 Z: 20 56.299 2.480 1.469 0.953 0.947 0.526 CB 1.532 20 residues pruned to eliminate duplicates Z: 8 6.453 1.978 0.497 0.340 0.714 0.571 CB 1.373 8 residues pruned to eliminate duplicates Z: 117 86.967 2.386 0.960 0.592 0.957 0.578 CB 1.652 117 residues pruned to eliminate duplicates Z: 49 31.492 1.969 0.693 0.514 0.958 0.562 CB 1.405 45 residues pruned to eliminate duplicates Z: 12 9.320 1.864 0.479 0.329 0.909 0.636 CB 1.353 12 residues pruned to eliminate duplicates Z: 63 52.487 2.319 0.884 0.479 0.935 0.645 CB 1.667 63 residues pruned to eliminate duplicates Z: 9 15.715 1.838 1.248 0.744 0.875 0.750 N 1.236 Z: 113 77.890 2.385 0.887 0.565 0.955 0.652 CB 1.607 113 residues pruned to eliminate duplicates Z: 24 15.786 1.758 0.636 0.488 0.913 0.783 CB 1.269 24 residues pruned to eliminate duplicates Z: 14 9.401 1.688 0.526 0.393 1.000 0.462 CB 1.133 14 residues pruned to eliminate duplicates Z: 7 11.972 2.023 0.130 0.887 1.000 0.833 CA 1.542 7 residues pruned to eliminate duplicates Z: 6 5.498 1.472 0.108 0.873 1.000 1.000 CB 1.098 6 residues pruned to eliminate duplicates Z: 8 13.894 1.899 0.447 0.873 1.000 0.714 CA 1.392 8 residues pruned to eliminate duplicates Z: 20 47.812 2.454 1.289 0.946 0.895 0.474 CB 1.510 20 residues pruned to eliminate duplicates Z: 14 16.068 1.918 0.876 0.492 0.923 0.538 CA 1.353 14 residues pruned to eliminate duplicates Z: 18 16.508 2.076 0.632 0.496 0.882 0.765 CB 1.345 18 residues pruned to eliminate duplicates Z: 20 16.753 1.731 0.690 0.549 0.947 0.684 CB 1.322 20 residues pruned to eliminate duplicates Z: 6 2.101 1.614 -0.053 0.491 0.800 0.600 CB 0.776 Z: 67 35.050 2.022 0.549 0.540 0.955 0.636 CB 1.388 67 residues pruned to eliminate duplicates Z: 74 68.630 2.388 0.971 0.608 0.945 0.603 CB 1.630 74 residues pruned to eliminate duplicates Z: 6 5.900 1.632 0.003 0.776 1.000 0.600 CB 1.263 6 residues pruned to eliminate duplicates Z: 29 18.100 1.851 0.506 0.484 0.929 0.643 CB 1.343 29 residues pruned to eliminate duplicates Z: 68 60.026 2.321 0.938 0.639 0.896 0.612 CB 1.599 68 residues pruned to eliminate duplicates Z: 11 16.711 2.039 0.628 0.806 0.900 0.700 CA 1.354 11 residues pruned to eliminate duplicates Z: 41 36.277 2.144 0.747 0.562 0.925 0.575 CB 1.559 41 residues pruned to eliminate duplicates Z: 8 6.207 1.900 0.029 0.659 0.857 0.429 CB 1.207 Z: 12 15.451 1.956 0.578 0.677 1.000 0.727 CB 1.281 12 residues pruned to eliminate duplicates Z: 6 2.522 1.631 -0.012 0.394 1.000 0.600 CB 0.783 4 residues pruned to eliminate duplicates Z: 105 81.154 2.385 0.973 0.581 0.952 0.635 CB 1.643 105 residues pruned to eliminate duplicates Z: 28 17.422 2.007 0.566 0.423 0.852 0.481 CB 1.358 25 residues pruned to eliminate duplicates Z: 116 80.160 2.356 0.909 0.569 0.948 0.635 CB 1.641 116 residues pruned to eliminate duplicates Z: 13 14.771 2.124 0.608 0.416 0.917 0.500 CB 1.486 13 residues pruned to eliminate duplicates Z: 18 11.329 1.723 0.579 0.461 0.882 0.647 CB 1.190 18 residues pruned to eliminate duplicates Z: 6 4.987 1.807 0.186 0.298 1.000 0.600 N 1.305 Z: 13 15.809 2.001 0.830 0.502 0.917 0.500 CA 1.357 14 residues pruned to eliminate duplicates Z: 14 12.491 1.902 0.780 0.389 0.846 0.692 CB 1.360 14 residues pruned to eliminate duplicates Z: 15 9.937 1.808 0.632 0.330 0.857 0.571 CB 1.264 15 residues pruned to eliminate duplicates Z: 42 37.422 2.136 0.800 0.583 0.951 0.683 CB 1.476 42 residues pruned to eliminate duplicates Z: 115 79.296 2.377 0.945 0.574 0.930 0.640 CB 1.608 115 residues pruned to eliminate duplicates Z: 19 57.213 2.525 1.465 0.939 0.944 0.833 CB 1.595 19 residues pruned to eliminate duplicates Z: 6 9.040 2.040 0.109 0.818 1.000 0.800 CA 1.356 6 residues pruned to eliminate duplicates Z: 29 15.655 1.918 0.535 0.448 0.821 0.571 CB 1.290 29 residues pruned to eliminate duplicates Z: 69 62.995 2.374 0.838 0.639 0.941 0.691 CB 1.634 69 residues pruned to eliminate duplicates Z: 8 6.751 1.783 0.061 0.580 0.857 0.571 O 1.457 Z: 8 10.401 1.946 0.838 0.455 0.857 0.571 CA 1.344 8 residues pruned to eliminate duplicates Z: 60 64.866 2.416 1.070 0.650 0.932 0.525 CB 1.576 60 residues pruned to eliminate duplicates Z: 25 29.762 2.276 0.787 0.547 0.958 0.625 CB 1.489 25 residues pruned to eliminate duplicates Z: 116 76.788 2.363 0.813 0.568 0.948 0.661 CB 1.652 116 residues pruned to eliminate duplicates Z: 10 20.621 1.915 0.908 0.739 1.000 0.889 CB 1.518 10 residues pruned to eliminate duplicates Z: 69 66.927 2.364 1.066 0.622 0.926 0.529 CB 1.598 69 residues pruned to eliminate duplicates Z: 8 3.606 1.624 -0.238 0.577 1.000 0.714 CB 1.023 8 residues pruned to eliminate duplicates Z: 6 5.781 1.974 -0.323 0.798 1.000 1.000 CB 1.492 4 residues pruned to eliminate duplicates Z: 18 11.952 1.778 0.696 0.557 0.824 0.588 CB 1.105 18 residues pruned to eliminate duplicates Z: 14 8.828 2.008 0.307 0.423 0.769 0.462 CB 1.313 14 residues pruned to eliminate duplicates Z: 10 8.517 1.850 0.596 0.473 0.889 0.667 CB 1.111 10 residues pruned to eliminate duplicates Z: 20 25.970 2.185 0.683 0.642 1.000 0.684 CB 1.418 20 residues pruned to eliminate duplicates Z: 8 4.734 1.901 -0.306 0.501 1.000 0.714 CB 1.354 8 residues pruned to eliminate duplicates Z: 17 22.643 2.074 0.724 0.624 1.000 0.812 CB 1.408 17 residues pruned to eliminate duplicates Z: 15 22.220 2.063 0.708 0.693 1.000 0.786 CB 1.413 15 residues pruned to eliminate duplicates Z: 94 56.076 2.233 0.724 0.507 0.946 0.581 CB 1.585 170 residues pruned to eliminate duplicates Z: 8 14.946 1.877 0.697 0.800 1.000 0.714 CB 1.365 Z: 65 50.974 2.306 0.808 0.475 0.953 0.641 CB 1.645 65 residues pruned to eliminate duplicates Z: 88 53.651 2.189 0.798 0.545 0.931 0.690 CB 1.503 88 residues pruned to eliminate duplicates Z: 11 7.832 1.923 0.336 0.495 0.900 0.500 CB 1.076 11 residues pruned to eliminate duplicates Z: 12 4.669 1.878 -0.012 0.356 0.818 0.545 CB 1.084 12 residues pruned to eliminate duplicates Z: 22 40.992 2.371 0.979 0.890 0.952 0.524 CB 1.440 22 residues pruned to eliminate duplicates Z: 7 12.455 1.783 1.068 0.674 1.000 0.833 N 1.175 Z: 7 4.651 1.490 0.625 0.430 1.000 0.500 CB 0.843 Z: 49 46.672 2.176 0.886 0.628 0.979 0.688 CB 1.487 8 residues pruned to eliminate duplicates Z: 7 6.963 1.734 0.176 0.619 1.000 0.500 CB 1.246 Z: 7 7.094 2.076 -0.147 0.644 1.000 0.833 CB 1.430 6 residues pruned to eliminate duplicates Z: 13 26.750 2.212 1.003 0.668 0.917 0.750 CA 1.629 13 residues pruned to eliminate duplicates Z: 32 30.648 2.145 0.752 0.504 0.871 0.516 CB 1.676 32 residues pruned to eliminate duplicates Z: 8 15.855 2.262 0.764 0.898 0.857 0.571 CB 1.253 8 residues pruned to eliminate duplicates Z: 75 67.900 2.376 0.946 0.635 0.946 0.581 CB 1.591 75 residues pruned to eliminate duplicates Z: 7 5.159 1.874 -0.237 0.729 1.000 0.667 CB 1.199 7 residues pruned to eliminate duplicates Z: 7 6.145 1.751 0.180 0.456 1.000 0.333 CB 1.270 6 residues pruned to eliminate duplicates Z: 49 27.207 1.953 0.609 0.499 0.917 0.583 CB 1.364 49 residues pruned to eliminate duplicates Z: 32 41.961 2.352 0.784 0.546 0.935 0.774 CB 1.836 32 residues pruned to eliminate duplicates Z: 119 80.446 2.355 0.917 0.579 0.941 0.644 CB 1.616 119 residues pruned to eliminate duplicates Z: 23 13.884 1.903 0.407 0.409 0.955 0.591 CB 1.274 23 residues pruned to eliminate duplicates Z: 118 73.188 2.311 0.887 0.567 0.940 0.590 CB 1.546 118 residues pruned to eliminate duplicates Z: 102 80.271 2.371 0.964 0.599 0.960 0.634 CB 1.624 102 residues pruned to eliminate duplicates 6 1.793 1.576 -0.373 0.473 0.800 0.600 CB 1.043 ? Z: 12 12.620 1.860 0.547 0.642 1.000 0.818 CB 1.158 10 residues pruned to eliminate duplicates Z: 11 11.114 1.805 0.321 0.461 1.000 0.600 CB 1.534 Z: 47 36.790 2.238 0.686 0.464 0.957 0.587 CB 1.558 47 residues pruned to eliminate duplicates Z: 13 32.232 2.295 0.786 0.901 1.000 0.583 CB 1.620 13 residues pruned to eliminate duplicates Z: 9 5.029 1.761 1.057 0.062 0.750 0.500 CA 1.164 9 residues pruned to eliminate duplicates Z: 29 15.909 1.863 0.543 0.407 0.893 0.500 CB 1.291 29 residues pruned to eliminate duplicates Z: 73 39.994 2.035 0.669 0.524 0.944 0.597 CB 1.435 75 residues pruned to eliminate duplicates Z: 51 37.773 2.280 0.607 0.440 0.960 0.540 CB 1.615 51 residues pruned to eliminate duplicates Z: 6 4.246 2.095 -0.273 0.693 0.800 0.600 CB 1.307 6 residues pruned to eliminate duplicates Z: 9 7.566 1.904 0.505 0.798 0.875 0.625 CB 0.822 9 residues pruned to eliminate duplicates Z: 69 67.985 2.385 1.017 0.655 0.941 0.574 CB 1.577 69 residues pruned to eliminate duplicates Z: 6 3.398 1.775 -0.146 0.461 0.800 0.600 C 1.304 Z: 71 45.116 2.120 0.624 0.562 0.957 0.643 CB 1.540 71 residues pruned to eliminate duplicates Z: 76 42.459 2.207 0.659 0.469 0.880 0.587 CB 1.571 76 residues pruned to eliminate duplicates Z: 116 84.835 2.378 0.984 0.581 0.965 0.643 CB 1.608 116 residues pruned to eliminate duplicates Z: 83 73.648 2.359 1.031 0.618 0.927 0.561 CB 1.639 83 residues pruned to eliminate duplicates Z: 16 11.237 2.012 0.490 0.450 0.733 0.533 CB 1.390 16 residues pruned to eliminate duplicates Z: 15 20.650 2.019 0.578 0.865 0.929 0.643 CB 1.366 15 residues pruned to eliminate duplicates 6 1.343 1.469 0.480 0.296 0.400 0.400 N 0.868 ? Z: 116 77.295 2.367 0.817 0.558 0.957 0.687 CB 1.657 116 residues pruned to eliminate duplicates Z: 41 37.011 2.091 0.849 0.577 0.975 0.700 CB 1.441 42 residues pruned to eliminate duplicates Z: 36 30.340 2.163 0.654 0.628 0.857 0.571 CB 1.483 36 residues pruned to eliminate duplicates Z: 93 70.470 2.376 0.908 0.558 0.913 0.641 CB 1.677 93 residues pruned to eliminate duplicates Z: 34 38.752 2.272 0.845 0.625 0.909 0.606 CB 1.574 34 residues pruned to eliminate duplicates Z: 54 58.708 2.316 0.999 0.647 0.943 0.736 CB 1.610 54 residues pruned to eliminate duplicates Z: 6 9.494 1.702 1.072 0.792 0.800 0.600 CB 1.165 6 residues pruned to eliminate duplicates Z: 64 60.633 2.304 0.943 0.541 0.952 0.714 CB 1.721 64 residues pruned to eliminate duplicates Z: 57 34.823 2.113 0.683 0.577 0.857 0.607 CB 1.417 57 residues pruned to eliminate duplicates Z: 6 6.568 2.145 -0.370 0.826 1.000 1.000 N 1.639 6 residues pruned to eliminate duplicates Z: 13 29.076 2.210 0.637 0.896 1.000 0.917 CA 1.662 13 residues pruned to eliminate duplicates Z: 34 26.613 2.115 0.782 0.489 0.848 0.606 CB 1.464 34 residues pruned to eliminate duplicates Z: 18 13.737 1.777 0.525 0.550 0.882 0.706 CB 1.327 11 residues pruned to eliminate duplicates Z: 73 56.262 2.360 0.856 0.556 0.889 0.653 CB 1.613 73 residues pruned to eliminate duplicates Z: 13 32.458 2.280 0.818 0.883 1.000 0.750 CB 1.635 13 residues pruned to eliminate duplicates Z: 10 7.611 1.999 0.171 0.524 0.778 0.667 CB 1.361 10 residues pruned to eliminate duplicates Z: 32 13.638 1.892 0.395 0.402 0.839 0.484 CB 1.227 32 residues pruned to eliminate duplicates Z: 51 36.552 2.142 0.730 0.579 0.900 0.640 CB 1.436 51 residues pruned to eliminate duplicates Z: 7 6.617 1.480 0.174 0.864 1.000 0.667 CB 1.140 7 residues pruned to eliminate duplicates Z: 19 19.076 2.121 0.426 0.536 0.944 0.611 CB 1.520 19 residues pruned to eliminate duplicates Z: 12 12.001 1.990 0.503 0.511 0.818 0.455 CA 1.463 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 7.998 1.836 0.414 0.586 0.875 0.750 CB 1.147 Z: 11 11.944 1.748 0.627 0.629 1.000 0.800 CB 1.176 9 residues pruned to eliminate duplicates Z: 8 6.893 1.884 0.476 0.658 0.714 0.429 CA 1.133 8 residues pruned to eliminate duplicates Z: 91 41.611 2.087 0.642 0.515 0.911 0.600 CB 1.385 91 residues pruned to eliminate duplicates Z: 10 11.536 2.154 0.519 0.452 0.889 0.556 CB 1.388 10 residues pruned to eliminate duplicates Z: 13 11.559 2.058 0.450 0.393 0.917 0.417 CB 1.366 13 residues pruned to eliminate duplicates Z: 14 8.953 2.063 0.455 0.394 0.692 0.385 CB 1.336 14 residues pruned to eliminate duplicates Z: 12 9.818 1.951 0.370 0.463 0.818 0.455 CB 1.405 12 residues pruned to eliminate duplicates Z: 12 10.637 2.023 0.451 0.470 0.818 0.545 CB 1.377 12 residues pruned to eliminate duplicates Z: 59 49.494 2.282 0.944 0.612 0.914 0.500 CB 1.441 59 residues pruned to eliminate duplicates Z: 9 4.724 1.826 0.555 0.186 0.625 0.250 CB 1.372 9 residues pruned to eliminate duplicates Z: 14 11.298 2.096 0.588 0.366 0.769 0.462 CB 1.414 14 residues pruned to eliminate duplicates Z: 16 8.515 1.896 0.321 0.406 0.733 0.400 CB 1.320 16 residues pruned to eliminate duplicates Z: 13 9.350 1.986 0.262 0.402 0.833 0.417 CA 1.432 8 residues pruned to eliminate duplicates Z: 7 6.239 1.498 1.132 0.489 0.833 0.333 CA 0.967 7 residues pruned to eliminate duplicates Z: 72 64.197 2.291 1.024 0.635 0.930 0.507 CB 1.557 95 residues pruned to eliminate duplicates Z: 14 17.325 2.042 0.954 0.414 0.846 0.615 CA 1.557 Z: 7 4.294 1.274 0.812 0.430 1.000 0.667 O 0.817 6 residues pruned to eliminate duplicates Z: 6 4.295 1.627 0.662 0.345 0.800 0.400 CA 1.052 6 residues pruned to eliminate duplicates Z: 16 12.092 1.809 0.633 0.457 0.800 0.600 CB 1.381 19 residues pruned to eliminate duplicates Z: 6 8.683 1.627 0.296 0.846 1.000 0.800 CB 1.369 6 residues pruned to eliminate duplicates Z: 69 64.912 2.388 0.856 0.631 0.941 0.647 CB 1.668 69 residues pruned to eliminate duplicates Z: 122 75.389 2.330 0.818 0.547 0.967 0.620 CB 1.598 122 residues pruned to eliminate duplicates Z: 117 79.411 2.374 0.909 0.561 0.931 0.629 CB 1.647 117 residues pruned to eliminate duplicates Z: 104 73.819 2.389 0.868 0.568 0.922 0.641 CB 1.655 104 residues pruned to eliminate duplicates Z: 87 77.569 2.424 0.963 0.614 0.953 0.663 CB 1.655 87 residues pruned to eliminate duplicates Z: 66 61.748 2.388 0.905 0.609 0.954 0.646 CB 1.592 66 residues pruned to eliminate duplicates Z: 104 75.392 2.399 0.930 0.573 0.903 0.689 CB 1.656 104 residues pruned to eliminate duplicates Z: 116 79.850 2.383 0.860 0.572 0.965 0.643 CB 1.623 116 residues pruned to eliminate duplicates Z: 117 80.289 2.373 0.903 0.557 0.948 0.647 CB 1.647 117 residues pruned to eliminate duplicates Z: 116 87.054 2.394 0.904 0.595 0.974 0.635 CB 1.670 116 residues pruned to eliminate duplicates Z: 116 78.318 2.384 0.814 0.575 0.939 0.609 CB 1.672 116 residues pruned to eliminate duplicates Z: 68 69.613 2.408 0.910 0.654 0.970 0.687 CB 1.652 68 residues pruned to eliminate duplicates Z: 68 70.576 2.415 0.963 0.652 0.955 0.627 CB 1.653 68 residues pruned to eliminate duplicates Z: 103 76.379 2.384 0.923 0.572 0.931 0.647 CB 1.651 103 residues pruned to eliminate duplicates Z: 55 55.519 2.391 0.881 0.682 0.926 0.630 CB 1.534 55 residues pruned to eliminate duplicates Z: 68 64.968 2.406 0.853 0.632 0.955 0.746 CB 1.646 68 residues pruned to eliminate duplicates Z: 119 76.417 2.355 0.863 0.557 0.932 0.644 CB 1.627 119 residues pruned to eliminate duplicates Z: 68 64.766 2.404 0.846 0.650 0.940 0.701 CB 1.650 68 residues pruned to eliminate duplicates Z: 68 66.680 2.415 0.895 0.654 0.940 0.627 CB 1.641 68 residues pruned to eliminate duplicates Z: 88 73.801 2.404 0.910 0.607 0.943 0.678 CB 1.651 88 residues pruned to eliminate duplicates Z: 119 74.255 2.353 0.865 0.559 0.924 0.644 CB 1.592 119 residues pruned to eliminate duplicates Z: 119 82.284 2.353 0.916 0.568 0.966 0.712 CB 1.629 119 residues pruned to eliminate duplicates Z: 69 67.588 2.399 1.001 0.627 0.926 0.588 CB 1.636 69 residues pruned to eliminate duplicates Z: 117 78.206 2.367 0.843 0.569 0.948 0.603 CB 1.642 117 residues pruned to eliminate duplicates Z: 68 72.968 2.417 0.982 0.641 0.985 0.627 CB 1.656 68 residues pruned to eliminate duplicates Z: 68 70.962 2.417 1.022 0.642 0.955 0.672 CB 1.626 68 residues pruned to eliminate duplicates Z: 117 80.342 2.376 0.906 0.561 0.957 0.586 CB 1.623 117 residues pruned to eliminate duplicates Z: 68 71.387 2.407 0.981 0.649 0.985 0.567 CB 1.615 68 residues pruned to eliminate duplicates Z: 118 81.469 2.361 0.935 0.560 0.966 0.632 CB 1.610 117 residues pruned to eliminate duplicates Z: 20 44.948 2.386 1.302 0.879 0.947 0.579 CB 1.437 20 residues pruned to eliminate duplicates Z: 57 60.808 2.377 0.991 0.642 0.946 0.536 CB 1.588 57 residues pruned to eliminate duplicates Z: 115 85.366 2.387 0.948 0.581 0.965 0.614 CB 1.649 115 residues pruned to eliminate duplicates Z: 117 78.843 2.367 0.934 0.557 0.940 0.603 CB 1.610 117 residues pruned to eliminate duplicates Z: 69 68.705 2.396 1.014 0.637 0.941 0.515 CB 1.613 69 residues pruned to eliminate duplicates Z: 116 79.799 2.377 0.909 0.567 0.948 0.583 CB 1.622 116 residues pruned to eliminate duplicates Z: 68 70.949 2.415 0.993 0.648 0.955 0.612 CB 1.642 68 residues pruned to eliminate duplicates Z: 116 81.353 2.375 0.948 0.578 0.930 0.591 CB 1.635 116 residues pruned to eliminate duplicates Z: 116 77.082 2.377 0.887 0.566 0.939 0.574 CB 1.602 116 residues pruned to eliminate duplicates Z: 98 74.703 2.411 0.968 0.566 0.918 0.567 CB 1.634 98 residues pruned to eliminate duplicates Z: 101 71.066 2.349 0.943 0.526 0.950 0.620 CB 1.597 42 residues pruned to eliminate duplicates Z: 23 48.727 2.274 1.237 0.900 0.955 0.545 CB 1.528 4 residues pruned to eliminate duplicates Z: 27 51.769 2.430 1.203 0.801 0.962 0.615 CB 1.516 31 residues pruned to eliminate duplicates Z: 24 45.953 2.438 1.205 0.824 0.913 0.478 CB 1.474 24 residues pruned to eliminate duplicates Z: 117 79.538 2.377 0.891 0.569 0.940 0.612 CB 1.636 91 residues pruned to eliminate duplicates Z: 10 14.964 2.279 0.472 0.761 1.000 0.333 CB 1.179 10 residues pruned to eliminate duplicates Z: 116 73.493 2.370 0.817 0.566 0.922 0.548 CB 1.620 116 residues pruned to eliminate duplicates Z: 116 78.821 2.385 0.880 0.583 0.930 0.574 CB 1.626 116 residues pruned to eliminate duplicates Z: 73 55.275 2.375 0.767 0.476 0.944 0.597 CB 1.685 73 residues pruned to eliminate duplicates Z: 25 33.521 2.354 0.876 0.523 0.917 0.500 CB 1.651 25 residues pruned to eliminate duplicates Z: 116 81.443 2.388 0.894 0.585 0.948 0.591 CB 1.633 116 residues pruned to eliminate duplicates Z: 11 18.736 2.044 1.107 0.792 1.000 0.600 CB 1.065 11 residues pruned to eliminate duplicates Z: 89 73.604 2.405 0.997 0.589 0.932 0.580 CB 1.610 89 residues pruned to eliminate duplicates Z: 116 82.391 2.392 0.940 0.575 0.939 0.591 CB 1.640 116 residues pruned to eliminate duplicates Z: 117 80.861 2.369 0.907 0.563 0.966 0.612 CB 1.620 117 residues pruned to eliminate duplicates Z: 115 78.509 2.344 0.958 0.561 0.930 0.570 CB 1.625 115 residues pruned to eliminate duplicates Z: 74 57.350 2.337 0.859 0.484 0.932 0.548 CB 1.686 74 residues pruned to eliminate duplicates Z: 92 67.357 2.383 0.877 0.580 0.934 0.626 CB 1.566 92 residues pruned to eliminate duplicates Z: 65 47.257 2.312 0.707 0.467 0.906 0.609 CB 1.707 65 residues pruned to eliminate duplicates Z: 116 78.647 2.385 0.901 0.558 0.930 0.609 CB 1.643 116 residues pruned to eliminate duplicates Z: 114 71.733 2.354 0.923 0.551 0.903 0.584 CB 1.571 114 residues pruned to eliminate duplicates Z: 115 82.599 2.399 0.926 0.581 0.930 0.596 CB 1.666 115 residues pruned to eliminate duplicates Z: 91 74.794 2.382 1.002 0.581 0.956 0.611 CB 1.601 91 residues pruned to eliminate duplicates Z: 101 69.303 2.351 0.920 0.529 0.930 0.550 CB 1.605 101 residues pruned to eliminate duplicates Z: 106 74.766 2.386 0.999 0.560 0.905 0.600 CB 1.594 106 residues pruned to eliminate duplicates Z: 55 40.470 2.255 0.768 0.442 0.907 0.611 CB 1.616 55 residues pruned to eliminate duplicates Z: 62 54.284 2.359 0.909 0.482 0.951 0.623 CB 1.653 62 residues pruned to eliminate duplicates Z: 114 74.066 2.352 0.878 0.545 0.929 0.619 CB 1.625 114 residues pruned to eliminate duplicates Z: 7 5.863 1.940 0.106 0.352 0.833 0.500 N 1.570 7 residues pruned to eliminate duplicates Z: 59 39.252 2.196 0.759 0.421 0.931 0.603 CB 1.556 59 residues pruned to eliminate duplicates Z: 36 33.466 2.156 0.846 0.407 0.943 0.571 CB 1.662 36 residues pruned to eliminate duplicates Z: 117 80.166 2.356 0.962 0.568 0.940 0.621 CB 1.604 117 residues pruned to eliminate duplicates Z: 102 76.261 2.394 0.975 0.568 0.941 0.614 CB 1.598 102 residues pruned to eliminate duplicates Z: 116 84.826 2.387 0.988 0.569 0.965 0.626 CB 1.616 116 residues pruned to eliminate duplicates Z: 8 6.914 1.746 0.861 0.477 0.714 0.571 CA 1.153 8 residues pruned to eliminate duplicates Z: 117 79.490 2.384 0.928 0.558 0.940 0.603 CB 1.616 117 residues pruned to eliminate duplicates Z: 73 59.509 2.361 0.885 0.504 0.931 0.611 CB 1.687 73 residues pruned to eliminate duplicates Z: 75 55.202 2.326 0.816 0.483 0.932 0.608 CB 1.658 75 residues pruned to eliminate duplicates Z: 78 57.584 2.296 0.877 0.465 0.948 0.610 CB 1.664 78 residues pruned to eliminate duplicates Z: 116 80.839 2.387 0.904 0.560 0.965 0.600 CB 1.621 116 residues pruned to eliminate duplicates Z: 17 10.549 2.026 0.528 0.232 0.938 0.625 CB 1.242 17 residues pruned to eliminate duplicates Z: 116 82.996 2.390 0.946 0.571 0.957 0.626 CB 1.625 116 residues pruned to eliminate duplicates Z: 6 5.375 2.036 0.274 0.268 1.000 0.400 CB 1.207 6 residues pruned to eliminate duplicates Z: 115 84.004 2.398 0.948 0.578 0.947 0.640 CB 1.649 115 residues pruned to eliminate duplicates Z: 116 83.949 2.377 0.877 0.578 0.983 0.557 CB 1.657 116 residues pruned to eliminate duplicates Z: 45 36.698 2.291 0.846 0.490 0.886 0.659 CB 1.490 45 residues pruned to eliminate duplicates Z: 116 79.827 2.361 0.891 0.555 0.965 0.574 CB 1.637 116 residues pruned to eliminate duplicates Z: 74 59.098 2.325 0.906 0.502 0.945 0.589 CB 1.648 74 residues pruned to eliminate duplicates Z: 116 75.924 2.361 0.858 0.570 0.930 0.539 CB 1.620 116 residues pruned to eliminate duplicates Z: 40 38.362 2.298 0.956 0.421 0.923 0.564 CB 1.607 40 residues pruned to eliminate duplicates Z: 20 29.806 2.264 0.967 0.548 0.895 0.632 CB 1.638 20 residues pruned to eliminate duplicates Z: 73 61.724 2.369 0.834 0.523 0.944 0.639 CB 1.734 73 residues pruned to eliminate duplicates Z: 116 84.888 2.387 0.981 0.583 0.948 0.617 CB 1.630 116 residues pruned to eliminate duplicates Z: 8 11.380 1.689 0.843 0.526 1.000 0.714 CA 1.346 8 residues pruned to eliminate duplicates Z: 117 80.442 2.384 0.885 0.565 0.948 0.578 CB 1.646 117 residues pruned to eliminate duplicates Z: 121 78.055 2.345 0.900 0.571 0.925 0.642 CB 1.614 121 residues pruned to eliminate duplicates Z: 64 52.123 2.338 0.807 0.493 0.921 0.667 CB 1.701 64 residues pruned to eliminate duplicates Z: 67 48.354 2.265 0.696 0.473 0.939 0.652 CB 1.696 67 residues pruned to eliminate duplicates Z: 117 81.318 2.362 0.915 0.581 0.948 0.638 CB 1.628 117 residues pruned to eliminate duplicates Z: 116 85.760 2.389 0.979 0.588 0.939 0.670 CB 1.655 116 residues pruned to eliminate duplicates Z: 116 78.690 2.367 0.962 0.567 0.930 0.635 CB 1.592 116 residues pruned to eliminate duplicates Z: 117 80.949 2.369 0.906 0.567 0.948 0.578 CB 1.645 117 residues pruned to eliminate duplicates Z: 30 31.253 2.190 0.792 0.545 0.862 0.552 CB 1.642 30 residues pruned to eliminate duplicates Z: 31 31.239 2.221 0.777 0.510 0.900 0.467 CB 1.590 31 residues pruned to eliminate duplicates Z: 116 85.360 2.384 0.961 0.587 0.957 0.635 CB 1.638 116 residues pruned to eliminate duplicates Z: 6 11.009 1.958 0.745 0.404 1.000 0.400 CA 1.594 6 residues pruned to eliminate duplicates Z: 16 19.049 2.179 0.654 0.567 0.867 0.667 CB 1.476 16 residues pruned to eliminate duplicates Z: 115 89.332 2.401 0.970 0.601 0.974 0.667 CB 1.650 115 residues pruned to eliminate duplicates Z: 6 8.350 1.907 0.750 0.251 1.000 0.800 CA 1.490 Z: 15 26.979 2.286 0.710 0.816 0.929 0.643 CB 1.510 21 residues pruned to eliminate duplicates Z: 71 47.016 2.152 0.753 0.556 0.957 0.686 CB 1.473 71 residues pruned to eliminate duplicates Z: 14 27.720 2.195 0.760 0.926 1.000 0.846 CA 1.396 14 residues pruned to eliminate duplicates Z: 74 45.412 2.114 0.758 0.548 0.945 0.616 CB 1.445 74 residues pruned to eliminate duplicates Z: 83 48.101 2.107 0.765 0.573 0.939 0.646 CB 1.418 83 residues pruned to eliminate duplicates Z: 61 51.503 2.194 0.802 0.601 0.983 0.650 CB 1.554 61 residues pruned to eliminate duplicates Z: 49 45.438 2.202 0.881 0.617 0.958 0.771 CB 1.479 49 residues pruned to eliminate duplicates Z: 47 39.825 2.131 0.681 0.579 0.978 0.674 CB 1.553 47 residues pruned to eliminate duplicates Z: 54 41.072 2.099 0.814 0.575 0.962 0.698 CB 1.433 54 residues pruned to eliminate duplicates Z: 71 45.512 2.166 0.774 0.555 0.914 0.671 CB 1.468 71 residues pruned to eliminate duplicates Z: 53 37.987 2.153 0.679 0.563 0.942 0.635 CB 1.455 53 residues pruned to eliminate duplicates Z: 70 45.022 2.146 0.656 0.596 0.957 0.667 CB 1.455 70 residues pruned to eliminate duplicates Z: 63 37.752 2.063 0.679 0.532 0.919 0.613 CB 1.459 63 residues pruned to eliminate duplicates Z: 47 39.036 2.177 0.767 0.588 0.891 0.674 CB 1.543 47 residues pruned to eliminate duplicates Z: 48 36.508 2.177 0.811 0.570 0.851 0.617 CB 1.484 40 residues pruned to eliminate duplicates Z: 8 14.219 1.925 0.398 0.785 1.000 0.571 CA 1.554 8 residues pruned to eliminate duplicates Z: 50 47.921 2.201 0.839 0.609 1.000 0.673 CB 1.525 50 residues pruned to eliminate duplicates Z: 71 50.551 2.174 0.807 0.590 0.971 0.714 CB 1.453 71 residues pruned to eliminate duplicates Z: 47 45.756 2.229 0.823 0.609 0.978 0.674 CB 1.530 47 residues pruned to eliminate duplicates Z: 50 40.527 2.183 0.779 0.578 0.959 0.673 CB 1.441 50 residues pruned to eliminate duplicates Z: 42 40.873 2.200 0.720 0.586 0.976 0.707 CB 1.591 42 residues pruned to eliminate duplicates Z: 62 45.135 2.176 0.688 0.584 0.967 0.721 CB 1.502 62 residues pruned to eliminate duplicates Z: 63 43.923 2.104 0.758 0.563 0.935 0.677 CB 1.517 63 residues pruned to eliminate duplicates Z: 49 43.737 2.206 0.775 0.583 0.979 0.729 CB 1.520 49 residues pruned to eliminate duplicates Z: 51 42.923 2.170 0.838 0.565 0.960 0.740 CB 1.488 51 residues pruned to eliminate duplicates Z: 54 41.583 2.152 0.718 0.597 0.943 0.642 CB 1.492 54 residues pruned to eliminate duplicates Z: 70 49.174 2.164 0.800 0.573 0.971 0.696 CB 1.458 70 residues pruned to eliminate duplicates Z: 50 43.821 2.204 0.783 0.586 0.980 0.735 CB 1.498 50 residues pruned to eliminate duplicates Z: 53 39.720 2.164 0.702 0.568 0.962 0.673 CB 1.456 53 residues pruned to eliminate duplicates Z: 50 46.657 2.202 0.878 0.606 0.980 0.755 CB 1.487 50 residues pruned to eliminate duplicates Z: 53 41.935 2.143 0.775 0.563 0.981 0.673 CB 1.466 53 residues pruned to eliminate duplicates Z: 61 48.251 2.187 0.730 0.579 0.950 0.700 CB 1.606 61 residues pruned to eliminate duplicates Z: 52 44.718 2.176 0.833 0.580 0.961 0.706 CB 1.513 52 residues pruned to eliminate duplicates Z: 49 30.009 1.994 0.748 0.492 0.938 0.646 CB 1.335 64 residues pruned to eliminate duplicates Z: 52 39.032 2.136 0.706 0.557 0.980 0.686 CB 1.447 52 residues pruned to eliminate duplicates Z: 70 41.087 2.042 0.711 0.541 0.928 0.681 CB 1.467 70 residues pruned to eliminate duplicates 212 residues left after pruning, divided into chains as follows: A: 11 B: 18 C: 99 D: 78 E: 6 CC for partial structure against native data = 41.06 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.518, Connect. = 0.784 for dens.mod. cycle 1 = 0.300, Contrast = 0.592, Connect. = 0.804 for dens.mod. cycle 2 = 0.300, Contrast = 0.709, Connect. = 0.825 for dens.mod. cycle 3 = 0.300, Contrast = 0.720, Connect. = 0.826 for dens.mod. cycle 4 = 0.300, Contrast = 0.732, Connect. = 0.827 for dens.mod. cycle 5 = 0.300, Contrast = 0.735, Connect. = 0.828 for dens.mod. cycle 6 = 0.300, Contrast = 0.740, Connect. = 0.829 for dens.mod. cycle 7 = 0.300, Contrast = 0.741, Connect. = 0.830 for dens.mod. cycle 8 = 0.300, Contrast = 0.743, Connect. = 0.831 for dens.mod. cycle 9 = 0.300, Contrast = 0.743, Connect. = 0.832 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.17 - 3.29 - 2.87 - 2.60 - 2.41 - 2.27 - 2.15 - 2.06 - 1.98 - 1.91 0.753 0.777 0.753 0.722 0.752 0.724 0.649 0.584 0.571 0.556 0.881 0.907 0.911 0.881 0.908 0.873 0.803 0.699 0.677 0.651 N 2472 2499 2459 2515 2489 2432 2599 2309 2465 2440 Estimated mean FOM = 0.685 Pseudo-free CC = 71.26 % Best trace (cycle 4 with CC 41.06%) was saved as ./2ess-1.9-parrot-hancs/2ess-1.9-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.7 - Setup, data input and phasing 3.1 - FFTs and peak-searches 18.6 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 558.3 - Tripeptide search 8480.3 - Chain tracing 0.0 - NCS analysis 10.6 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 18:38:25 Total time: 9072.02 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 151.88 Used memory is bytes: 26461360