null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:27:07 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: ./2i9w-1.8-parrot-noncs/2i9w-1.8-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2i9w-1.8-parrot-noncs/2i9w-1.8-parrot-noncs.ins Phases from ./2i9w-1.8-parrot-noncs/2i9w-1.8-parrot-noncs.phi Native data from ./2i9w-1.8-parrot-noncs/2i9w-1.8-parrot-noncs.hkl Listing output to ./2i9w-1.8-parrot-noncs/2i9w-1.8-parrot-noncs.lst Phases output to ./2i9w-1.8-parrot-noncs/2i9w-1.8-parrot-noncs.phs Poly-Ala trace output to ./2i9w-1.8-parrot-noncs/2i9w-1.8-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 19799 Reflections read from file ./2i9w-1.8-parrot-noncs/2i9w-1.8-parrot-noncs.phi 19799 Reflections read from file ./2i9w-1.8-parrot-noncs/2i9w-1.8-parrot-noncs.hkl 19799 Unique data, highest resolution = 1.750 Angstroms Anisotropic scaling: intensities multiplied by 0.000055h^2 +0.000267k^2 -0.000093l^2 +0.000000kl +0.000000hl +0.000000hk 30 Reflections with d > 1.950 and 0 in range 1.950 > d > 1.750 added Density sharpening factor set to 1.12 Fourier grid = 128 x 128 x 36 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.689 = 0.278, Contrast = 0.072, Connect. = 0.574 for dens.mod. cycle 1 = 0.296, Contrast = 0.193, Connect. = 0.579 for dens.mod. cycle 2 = 0.300, Contrast = 0.364, Connect. = 0.678 for dens.mod. cycle 3 = 0.300, Contrast = 0.480, Connect. = 0.732 for dens.mod. cycle 4 = 0.300, Contrast = 0.549, Connect. = 0.760 for dens.mod. cycle 5 = 0.300, Contrast = 0.591, Connect. = 0.776 for dens.mod. cycle 6 = 0.300, Contrast = 0.617, Connect. = 0.788 for dens.mod. cycle 7 = 0.300, Contrast = 0.634, Connect. = 0.795 for dens.mod. cycle 8 = 0.300, Contrast = 0.645, Connect. = 0.800 for dens.mod. cycle 9 = 0.300, Contrast = 0.653, Connect. = 0.804 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1055 peaks > 0.5 sigma used to seed fragment search Space for about 209 unique residues taking solvent into account 196 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 38.323 2.224 1.152 0.933 1.000 0.357 CB 1.494 B: 9 13.281 2.171 0.212 0.907 1.000 0.750 CB 1.268 C: 15 35.200 2.238 0.962 0.929 1.000 0.500 CB 1.500 15 residues pruned to eliminate duplicates D: 15 41.125 2.266 1.095 0.926 1.000 0.929 CB 1.624 15 residues pruned to eliminate duplicates E: 15 39.446 2.271 0.999 0.920 1.000 0.929 CB 1.635 15 residues pruned to eliminate duplicates F: 14 43.682 2.295 1.253 0.911 1.000 0.769 CB 1.661 15 residues pruned to eliminate duplicates G: 16 31.985 2.109 0.805 0.879 0.933 0.667 CB 1.686 14 residues pruned to eliminate duplicates H: 11 12.542 1.748 0.599 0.844 1.000 0.900 CB 1.056 I: 16 42.132 2.268 1.090 0.935 1.000 0.933 CB 1.599 17 residues pruned to eliminate duplicates J: 15 37.921 2.255 0.989 0.937 1.000 0.857 CB 1.572 15 residues pruned to eliminate duplicates K: 15 41.231 2.255 1.139 0.945 1.000 0.857 CB 1.581 16 residues pruned to eliminate duplicates L: 15 37.449 2.202 1.137 0.932 1.000 0.571 CB 1.485 15 residues pruned to eliminate duplicates M: 15 38.453 2.234 1.076 0.927 1.000 0.714 CB 1.553 15 residues pruned to eliminate duplicates N: 15 38.681 2.236 1.148 0.931 1.000 0.643 CB 1.504 15 residues pruned to eliminate duplicates O: 15 42.032 2.260 1.346 0.943 0.929 0.714 CB 1.581 15 residues pruned to eliminate duplicates P: 9 12.545 1.956 0.564 0.839 1.000 0.875 CB 1.083 9 residues pruned to eliminate duplicates Q: 18 18.131 1.972 0.717 0.437 0.941 0.647 CA 1.473 R: 10 18.717 1.929 0.734 0.921 1.000 0.889 CB 1.312 9 residues pruned to eliminate duplicates S: 15 40.781 2.250 1.141 0.918 1.000 0.786 CB 1.595 15 residues pruned to eliminate duplicates T: 12 19.872 1.887 1.327 0.621 0.818 0.727 CB 1.487 U: 10 14.516 1.879 0.709 0.878 1.000 1.000 CB 1.094 10 residues pruned to eliminate duplicates V: 15 35.816 2.205 0.984 0.916 1.000 0.857 CB 1.545 15 residues pruned to eliminate duplicates W: 11 14.803 1.831 0.997 0.647 0.800 0.700 CA 1.394 11 residues pruned to eliminate duplicates X: 16 18.141 2.024 0.737 0.519 0.933 0.800 CB 1.400 16 residues pruned to eliminate duplicates Y: 11 10.309 2.009 0.709 0.346 0.900 0.500 CB 1.247 Z: 17 18.726 1.981 0.801 0.518 0.938 0.812 CB 1.375 16 residues pruned to eliminate duplicates Z: 15 10.400 1.918 0.623 0.319 0.714 0.500 CB 1.526 15 residues pruned to eliminate duplicates Z: 19 18.877 1.959 0.735 0.435 1.000 0.556 CB 1.401 20 residues pruned to eliminate duplicates Z: 16 19.132 1.854 1.055 0.583 0.933 0.600 CB 1.283 13 residues pruned to eliminate duplicates Z: 10 11.672 1.862 0.523 0.745 1.000 0.556 CB 1.101 10 residues pruned to eliminate duplicates Z: 11 13.247 1.908 0.629 0.538 0.900 0.900 CB 1.443 Z: 15 22.266 1.890 1.112 0.663 0.929 0.714 CB 1.381 15 residues pruned to eliminate duplicates Z: 13 13.810 1.677 0.549 0.889 1.000 0.750 CA 1.105 Z: 24 18.156 2.049 0.527 0.416 0.913 0.522 CB 1.446 27 residues pruned to eliminate duplicates Z: 79 38.525 2.044 0.685 0.532 0.885 0.615 CB 1.387 70 residues pruned to eliminate duplicates Z: 15 12.915 1.776 0.854 0.490 0.857 0.500 CB 1.236 11 residues pruned to eliminate duplicates Z: 10 17.898 1.997 0.533 0.894 1.000 1.000 CA 1.399 10 residues pruned to eliminate duplicates Z: 8 19.292 2.142 0.684 0.896 1.000 0.714 CB 1.448 8 residues pruned to eliminate duplicates Z: 21 21.309 1.912 1.036 0.585 0.950 0.600 CB 1.188 10 residues pruned to eliminate duplicates Z: 11 11.990 1.839 0.810 0.515 0.800 0.500 CB 1.403 11 residues pruned to eliminate duplicates Z: 8 9.068 1.794 0.568 0.656 1.000 0.714 CB 1.053 8 residues pruned to eliminate duplicates Z: 10 11.629 1.692 0.649 0.802 0.889 0.778 CB 1.201 10 residues pruned to eliminate duplicates Z: 9 24.682 2.161 1.025 0.893 1.000 0.625 CB 1.432 9 residues pruned to eliminate duplicates Z: 6 9.101 1.608 0.694 0.798 1.000 0.600 N 1.151 6 residues pruned to eliminate duplicates Z: 9 28.442 2.048 1.384 0.772 1.000 0.875 CB 1.619 15 residues pruned to eliminate duplicates Z: 8 12.935 1.877 0.609 0.675 1.000 0.714 CB 1.378 2 residues pruned to eliminate duplicates Z: 7 4.688 1.704 0.647 0.698 0.833 0.833 CA 0.683 Z: 6 5.045 1.651 0.046 0.644 0.800 0.800 CA 1.427 Z: 13 8.959 1.826 0.685 0.412 0.667 0.667 CB 1.381 13 residues pruned to eliminate duplicates Z: 7 4.833 1.802 0.128 0.737 0.667 0.500 CB 1.178 7 residues pruned to eliminate duplicates Z: 25 13.819 1.832 0.748 0.447 0.875 0.542 CB 1.063 6 residues pruned to eliminate duplicates Z: 10 12.911 1.806 1.041 0.621 0.889 0.667 CB 1.172 10 residues pruned to eliminate duplicates Z: 10 13.198 1.956 0.690 0.530 1.000 0.556 CA 1.292 5 residues pruned to eliminate duplicates Z: 9 9.873 1.812 0.559 0.597 1.000 0.750 CB 1.126 4 residues pruned to eliminate duplicates Z: 12 13.847 1.732 0.522 0.918 1.000 0.909 CA 1.117 12 residues pruned to eliminate duplicates Z: 16 26.259 2.187 0.453 0.855 0.933 0.800 CB 1.686 16 residues pruned to eliminate duplicates Z: 6 4.983 1.654 0.195 0.644 1.000 0.200 CB 0.985 6 residues pruned to eliminate duplicates Z: 25 32.100 2.169 1.037 0.591 0.917 0.708 CB 1.483 25 residues pruned to eliminate duplicates Z: 13 24.633 2.007 1.178 0.737 0.917 0.417 CB 1.435 13 residues pruned to eliminate duplicates Z: 12 14.726 1.762 0.628 0.927 1.000 0.909 CA 1.085 12 residues pruned to eliminate duplicates Z: 7 5.363 1.444 0.515 0.676 1.000 0.500 CB 0.851 6 residues pruned to eliminate duplicates Z: 15 13.608 1.976 0.614 0.487 0.857 0.643 CA 1.348 15 residues pruned to eliminate duplicates Z: 12 16.078 1.718 0.842 0.869 1.000 1.000 CB 1.118 12 residues pruned to eliminate duplicates Z: 6 3.110 1.173 0.964 0.480 0.800 0.400 N 0.770 Z: 37 18.417 1.765 0.716 0.486 0.861 0.611 CB 1.195 38 residues pruned to eliminate duplicates Z: 7 10.657 1.854 0.551 0.746 1.000 0.833 CB 1.215 7 residues pruned to eliminate duplicates Z: 22 12.718 1.906 0.695 0.413 0.762 0.571 CB 1.235 22 residues pruned to eliminate duplicates Z: 17 18.885 1.995 0.712 0.441 1.000 0.562 CB 1.469 17 residues pruned to eliminate duplicates Z: 17 11.672 1.901 0.572 0.438 0.812 0.625 CA 1.282 17 residues pruned to eliminate duplicates Z: 15 34.364 2.240 0.718 0.932 1.000 1.000 CB 1.667 15 residues pruned to eliminate duplicates Z: 15 24.752 1.936 1.113 0.734 1.000 0.857 CB 1.311 15 residues pruned to eliminate duplicates Z: 12 14.971 1.775 0.758 0.926 0.909 0.818 CA 1.116 12 residues pruned to eliminate duplicates Z: 14 9.072 1.828 0.468 0.324 0.923 0.615 CB 1.232 14 residues pruned to eliminate duplicates Z: 16 22.765 1.855 1.031 0.650 1.000 0.600 CA 1.357 16 residues pruned to eliminate duplicates Z: 35 17.566 1.818 0.748 0.496 0.882 0.500 CB 1.078 35 residues pruned to eliminate duplicates Z: 9 8.043 1.749 0.344 0.791 0.875 0.500 CB 1.071 9 residues pruned to eliminate duplicates Z: 19 17.086 1.960 0.589 0.427 0.944 0.556 CB 1.477 19 residues pruned to eliminate duplicates Z: 14 43.426 2.290 1.180 0.920 1.000 0.692 CB 1.699 14 residues pruned to eliminate duplicates Z: 17 26.258 2.127 0.439 0.926 0.938 0.875 CA 1.605 17 residues pruned to eliminate duplicates Z: 10 10.104 1.869 0.545 0.855 0.889 0.667 CB 0.968 10 residues pruned to eliminate duplicates Z: 9 16.476 2.075 0.371 0.876 1.000 0.750 CB 1.488 9 residues pruned to eliminate duplicates Z: 11 5.312 1.878 0.269 0.247 0.800 0.700 CB 1.180 5 residues pruned to eliminate duplicates Z: 29 38.219 2.172 0.884 0.632 0.964 0.607 CB 1.617 29 residues pruned to eliminate duplicates Z: 8 6.966 1.663 0.610 0.531 0.857 0.429 CB 1.113 8 residues pruned to eliminate duplicates Z: 19 17.452 1.970 0.628 0.474 0.889 0.556 CB 1.481 19 residues pruned to eliminate duplicates Z: 6 5.616 1.899 -0.032 0.698 1.000 0.200 CB 1.140 6 residues pruned to eliminate duplicates Z: 10 11.741 1.927 0.793 0.539 0.889 0.667 CB 1.226 10 residues pruned to eliminate duplicates Z: 8 8.658 1.730 0.507 0.636 1.000 1.000 CB 1.105 8 residues pruned to eliminate duplicates Z: 11 15.051 1.762 0.597 0.885 1.000 0.800 CA 1.221 11 residues pruned to eliminate duplicates Z: 8 11.393 1.851 0.488 0.759 1.000 0.857 CB 1.241 8 residues pruned to eliminate duplicates Z: 8 6.255 1.554 0.258 0.818 1.000 0.571 CB 0.918 8 residues pruned to eliminate duplicates Z: 17 13.130 1.832 0.591 0.435 0.875 0.688 CB 1.377 17 residues pruned to eliminate duplicates Z: 12 17.238 1.772 0.854 0.931 1.000 1.000 CA 1.105 12 residues pruned to eliminate duplicates Z: 21 18.856 1.904 0.855 0.634 0.950 0.550 CB 1.108 21 residues pruned to eliminate duplicates Z: 11 12.320 1.894 0.777 0.590 0.900 0.700 CB 1.179 11 residues pruned to eliminate duplicates Z: 15 45.227 2.185 1.396 0.941 1.000 0.714 CB 1.602 15 residues pruned to eliminate duplicates Z: 9 6.360 1.750 0.313 0.362 0.875 0.500 CA 1.298 Z: 11 14.168 1.887 0.847 0.474 0.900 0.500 CB 1.466 11 residues pruned to eliminate duplicates Z: 9 14.220 1.739 0.921 0.651 1.000 0.875 CB 1.307 9 residues pruned to eliminate duplicates Z: 12 7.410 1.701 0.819 0.283 0.727 0.636 C 1.269 12 residues pruned to eliminate duplicates Z: 7 3.545 1.447 0.456 0.400 0.833 0.500 CB 0.916 Z: 10 5.292 1.593 0.235 0.450 0.778 0.333 CB 1.214 11 residues pruned to eliminate duplicates Z: 10 10.401 1.750 0.636 0.576 1.000 0.556 CB 1.125 10 residues pruned to eliminate duplicates Z: 21 18.532 1.904 0.791 0.602 0.950 0.700 CB 1.161 21 residues pruned to eliminate duplicates Z: 7 7.687 1.580 0.403 0.849 1.000 0.833 CB 1.049 8 residues pruned to eliminate duplicates Z: 11 8.234 1.840 0.588 0.465 0.800 0.500 CB 1.155 11 residues pruned to eliminate duplicates Z: 6 4.619 1.800 0.623 0.714 1.000 0.400 CA 0.583 6 residues pruned to eliminate duplicates Z: 9 2.175 1.166 0.172 0.391 0.875 0.500 CB 0.721 Z: 6 2.316 1.350 0.322 0.100 1.000 0.600 CB 0.967 Z: 7 4.019 1.481 0.115 0.311 1.000 0.667 CB 1.226 7 residues pruned to eliminate duplicates Z: 49 39.492 2.065 0.895 0.658 0.896 0.688 CB 1.405 49 residues pruned to eliminate duplicates Z: 14 11.896 1.954 0.873 0.427 0.769 0.385 CB 1.264 14 residues pruned to eliminate duplicates Z: 8 4.510 1.565 -0.230 0.648 1.000 1.000 CB 1.233 Z: 23 15.986 1.955 0.571 0.398 0.909 0.682 CB 1.360 23 residues pruned to eliminate duplicates Z: 22 13.255 1.710 0.440 0.569 0.952 0.667 CB 1.154 22 residues pruned to eliminate duplicates Z: 6 3.484 1.559 0.621 0.644 0.800 0.800 CB 0.674 Z: 27 28.952 2.075 0.866 0.624 0.846 0.500 CB 1.542 27 residues pruned to eliminate duplicates Z: 6 5.327 1.501 0.604 0.664 1.000 0.400 CA 0.850 6 residues pruned to eliminate duplicates Z: 16 9.411 1.687 0.506 0.401 0.867 0.533 CB 1.224 24 residues pruned to eliminate duplicates Z: 25 24.951 1.922 1.019 0.534 0.917 0.708 CB 1.385 28 residues pruned to eliminate duplicates Z: 12 14.643 1.772 0.614 0.916 1.000 0.818 CA 1.090 12 residues pruned to eliminate duplicates Z: 23 27.515 2.023 0.766 0.632 0.955 0.773 CA 1.519 23 residues pruned to eliminate duplicates Z: 53 33.876 2.014 0.676 0.599 0.923 0.615 CB 1.372 53 residues pruned to eliminate duplicates Z: 33 35.393 2.140 0.850 0.609 0.938 0.625 CB 1.521 33 residues pruned to eliminate duplicates Z: 10 5.160 1.714 0.341 0.469 0.889 0.556 CB 0.869 Z: 9 19.061 2.161 0.479 0.912 1.000 0.875 CB 1.494 9 residues pruned to eliminate duplicates 165 residues left after pruning, divided into chains as follows: A: 23 B: 79 C: 37 D: 26 CC for partial structure against native data = 38.51 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.421, Connect. = 0.757 for dens.mod. cycle 1 = 0.300, Contrast = 0.490, Connect. = 0.783 for dens.mod. cycle 2 = 0.300, Contrast = 0.591, Connect. = 0.808 for dens.mod. cycle 3 = 0.300, Contrast = 0.608, Connect. = 0.810 for dens.mod. cycle 4 = 0.300, Contrast = 0.625, Connect. = 0.811 for dens.mod. cycle 5 = 0.300, Contrast = 0.636, Connect. = 0.813 for dens.mod. cycle 6 = 0.300, Contrast = 0.647, Connect. = 0.814 for dens.mod. cycle 7 = 0.300, Contrast = 0.654, Connect. = 0.816 for dens.mod. cycle 8 = 0.300, Contrast = 0.661, Connect. = 0.816 for dens.mod. cycle 9 = 0.300, Contrast = 0.665, Connect. = 0.817 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 964 peaks > 0.5 sigma used to seed fragment search Space for about 209 unique residues taking solvent into account 200 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 54.851 2.427 1.195 0.939 1.000 0.933 CB 1.847 B: 9 18.558 2.250 0.343 0.887 1.000 0.750 CB 1.565 C: 16 46.278 2.386 0.973 0.937 1.000 0.667 CA 1.767 16 residues pruned to eliminate duplicates D: 16 43.029 2.421 0.703 0.949 1.000 0.933 CA 1.860 16 residues pruned to eliminate duplicates E: 15 23.748 2.045 1.068 0.665 0.929 0.714 CB 1.387 F: 15 47.712 2.500 0.834 0.927 1.000 0.643 CA 1.949 15 residues pruned to eliminate duplicates G: 20 19.559 2.080 0.724 0.408 0.895 0.526 CB 1.539 H: 9 22.810 2.399 0.334 0.909 1.000 0.875 CA 1.788 8 residues pruned to eliminate duplicates I: 17 39.069 2.315 0.777 0.914 1.000 0.875 CA 1.679 17 residues pruned to eliminate duplicates J: 17 40.969 2.319 0.855 0.927 1.000 0.750 CB 1.668 17 residues pruned to eliminate duplicates K: 20 20.967 2.101 0.877 0.397 0.895 0.632 CB 1.520 20 residues pruned to eliminate duplicates L: 17 43.414 2.262 0.904 0.886 1.000 0.812 CB 1.819 17 residues pruned to eliminate duplicates M: 15 26.499 2.094 1.303 0.664 0.929 0.786 CB 1.360 15 residues pruned to eliminate duplicates N: 16 53.799 2.415 1.284 0.948 0.933 0.733 CB 1.862 16 residues pruned to eliminate duplicates O: 16 51.025 2.433 1.029 0.946 1.000 0.733 CB 1.846 16 residues pruned to eliminate duplicates P: 17 39.229 2.349 1.092 0.873 0.875 0.562 CB 1.660 17 residues pruned to eliminate duplicates Q: 10 16.533 2.093 0.604 0.831 1.000 0.889 CB 1.233 R: 16 50.901 2.440 1.007 0.943 1.000 0.933 CA 1.860 16 residues pruned to eliminate duplicates S: 16 23.224 1.976 1.297 0.597 0.933 0.667 CB 1.291 15 residues pruned to eliminate duplicates T: 15 22.418 2.014 1.115 0.627 0.929 0.643 CB 1.345 16 residues pruned to eliminate duplicates U: 10 16.382 2.175 0.355 0.888 1.000 0.778 CB 1.335 10 residues pruned to eliminate duplicates V: 16 52.406 2.356 1.328 0.909 1.000 0.400 CB 1.751 16 residues pruned to eliminate duplicates W: 17 17.103 2.153 0.507 0.456 0.938 0.562 CB 1.469 17 residues pruned to eliminate duplicates X: 10 21.972 2.204 0.383 0.927 1.000 0.889 CB 1.683 10 residues pruned to eliminate duplicates Y: 15 22.488 2.066 1.177 0.640 0.929 0.571 CB 1.262 15 residues pruned to eliminate duplicates Z: 50 29.680 2.051 0.730 0.488 0.857 0.531 CB 1.411 15 residues pruned to eliminate duplicates Z: 12 13.653 1.844 0.611 0.708 0.909 0.727 CB 1.262 12 residues pruned to eliminate duplicates Z: 41 25.636 2.062 0.476 0.474 0.925 0.475 CB 1.477 10 residues pruned to eliminate duplicates Z: 11 16.216 2.002 0.590 0.847 1.000 0.800 CB 1.196 10 residues pruned to eliminate duplicates Z: 17 33.970 2.323 1.051 0.858 0.812 0.562 CB 1.615 17 residues pruned to eliminate duplicates Z: 12 17.299 1.914 0.632 0.863 1.000 0.909 CB 1.225 11 residues pruned to eliminate duplicates Z: 10 23.127 2.297 0.717 0.810 0.889 0.667 CB 1.678 11 residues pruned to eliminate duplicates Z: 19 21.606 2.125 0.758 0.434 1.000 0.667 CB 1.459 19 residues pruned to eliminate duplicates Z: 8 12.718 1.939 0.284 0.745 1.000 1.000 CB 1.551 8 residues pruned to eliminate duplicates Z: 13 17.039 1.834 0.869 0.631 0.917 0.750 CB 1.384 13 residues pruned to eliminate duplicates Z: 58 47.549 2.241 0.745 0.614 0.912 0.614 CB 1.585 60 residues pruned to eliminate duplicates Z: 66 46.922 2.244 0.706 0.537 0.923 0.585 CB 1.589 66 residues pruned to eliminate duplicates Z: 10 16.504 2.165 0.143 0.881 1.000 0.556 CA 1.610 10 residues pruned to eliminate duplicates Z: 16 25.179 1.978 1.277 0.627 1.000 0.867 CB 1.281 16 residues pruned to eliminate duplicates Z: 13 15.923 1.918 0.514 0.676 1.000 0.833 CB 1.346 13 residues pruned to eliminate duplicates Z: 7 8.683 2.035 0.239 0.767 1.000 0.333 CB 1.110 7 residues pruned to eliminate duplicates Z: 12 12.951 1.943 0.385 0.586 1.000 0.727 CB 1.336 12 residues pruned to eliminate duplicates Z: 45 27.397 2.008 0.678 0.481 0.864 0.455 CB 1.447 45 residues pruned to eliminate duplicates Z: 15 17.957 1.916 0.966 0.531 1.000 0.500 CB 1.236 15 residues pruned to eliminate duplicates Z: 8 13.582 2.026 0.362 0.776 1.000 0.714 CA 1.458 8 residues pruned to eliminate duplicates Z: 18 21.333 2.127 0.660 0.515 0.941 0.706 CB 1.534 18 residues pruned to eliminate duplicates Z: 15 14.711 1.914 1.011 0.548 1.000 0.643 CB 0.975 15 residues pruned to eliminate duplicates Z: 11 17.544 1.987 0.580 0.866 1.000 0.700 CB 1.293 11 residues pruned to eliminate duplicates Z: 6 5.637 1.538 0.232 0.685 1.000 0.800 CB 1.122 6 residues pruned to eliminate duplicates Z: 16 16.668 2.083 0.751 0.513 0.933 0.600 CB 1.248 16 residues pruned to eliminate duplicates Z: 24 19.120 1.981 0.585 0.619 0.913 0.652 CB 1.243 12 residues pruned to eliminate duplicates Z: 12 18.231 1.909 0.468 0.890 1.000 0.818 CA 1.411 12 residues pruned to eliminate duplicates Z: 34 22.149 2.014 0.784 0.490 0.758 0.697 CB 1.430 34 residues pruned to eliminate duplicates Z: 20 15.521 1.811 0.736 0.451 0.895 0.632 CB 1.331 20 residues pruned to eliminate duplicates Z: 9 24.945 2.353 0.533 0.899 1.000 1.000 CA 1.748 9 residues pruned to eliminate duplicates Z: 13 18.149 1.848 0.475 0.904 1.000 0.750 CA 1.369 13 residues pruned to eliminate duplicates Z: 30 21.475 2.112 0.631 0.369 0.966 0.621 CB 1.379 30 residues pruned to eliminate duplicates Z: 19 16.301 2.064 0.546 0.395 0.889 0.556 CB 1.513 19 residues pruned to eliminate duplicates Z: 7 4.512 2.035 -0.036 0.742 0.667 0.500 CB 1.134 7 residues pruned to eliminate duplicates Z: 10 13.632 1.843 0.587 0.682 0.889 0.889 CB 1.479 10 residues pruned to eliminate duplicates Z: 53 43.025 2.272 0.583 0.620 0.923 0.615 CB 1.605 53 residues pruned to eliminate duplicates Z: 7 12.810 2.031 0.582 0.745 1.000 0.667 CB 1.307 7 residues pruned to eliminate duplicates Z: 11 15.945 2.054 0.134 0.913 1.000 0.900 CA 1.532 11 residues pruned to eliminate duplicates Z: 23 23.801 1.990 0.847 0.614 0.955 0.682 CB 1.298 25 residues pruned to eliminate duplicates Z: 17 38.882 2.280 1.015 0.899 0.938 0.938 CA 1.613 17 residues pruned to eliminate duplicates Z: 12 8.005 2.094 0.411 0.268 0.727 0.455 CB 1.463 12 residues pruned to eliminate duplicates Z: 20 17.186 1.991 0.701 0.379 0.895 0.526 CB 1.479 20 residues pruned to eliminate duplicates Z: 23 17.357 1.952 0.652 0.566 0.864 0.591 CB 1.246 23 residues pruned to eliminate duplicates Z: 14 26.402 2.138 1.088 0.552 1.000 0.769 CA 1.559 14 residues pruned to eliminate duplicates Z: 7 4.359 1.791 -0.138 0.623 1.000 0.667 CB 1.027 Z: 13 16.579 1.844 0.448 0.923 1.000 0.750 CA 1.259 13 residues pruned to eliminate duplicates Z: 22 22.050 2.016 0.781 0.629 0.905 0.667 CB 1.312 22 residues pruned to eliminate duplicates Z: 6 4.865 1.635 -0.087 0.708 1.000 0.400 CA 1.206 6 residues pruned to eliminate duplicates Z: 19 18.311 1.924 0.676 0.551 0.944 0.500 CB 1.348 Z: 11 14.974 1.966 1.129 0.608 0.700 0.700 CB 1.459 11 residues pruned to eliminate duplicates Z: 12 18.451 1.911 0.599 0.883 1.000 0.727 CB 1.316 12 residues pruned to eliminate duplicates Z: 6 2.492 1.778 0.161 0.442 0.800 0.600 CB 0.716 Z: 11 20.064 2.036 0.654 0.889 1.000 0.900 CB 1.356 11 residues pruned to eliminate duplicates Z: 9 8.239 1.853 0.539 0.804 0.625 0.500 CB 1.254 9 residues pruned to eliminate duplicates Z: 12 18.128 1.893 0.529 0.855 1.000 0.545 CA 1.395 12 residues pruned to eliminate duplicates Z: 7 7.133 1.754 0.859 0.455 1.000 0.833 CA 0.935 7 residues pruned to eliminate duplicates Z: 37 23.903 1.979 0.777 0.491 0.833 0.639 CB 1.372 37 residues pruned to eliminate duplicates Z: 12 21.250 1.908 0.674 0.923 1.000 0.909 CB 1.410 12 residues pruned to eliminate duplicates Z: 13 18.015 2.089 0.632 0.402 1.000 0.583 CB 1.692 13 residues pruned to eliminate duplicates Z: 13 20.829 1.855 0.735 0.943 1.000 0.917 CA 1.295 13 residues pruned to eliminate duplicates Z: 33 44.082 2.360 0.838 0.647 0.938 0.625 CB 1.670 33 residues pruned to eliminate duplicates Z: 37 19.374 1.970 0.498 0.471 0.861 0.556 CB 1.308 37 residues pruned to eliminate duplicates Z: 13 14.862 1.803 0.437 0.907 0.917 0.750 CA 1.284 13 residues pruned to eliminate duplicates Z: 22 17.708 2.057 0.617 0.545 0.810 0.571 CB 1.374 22 residues pruned to eliminate duplicates Z: 26 25.308 2.156 0.674 0.556 0.920 0.600 CB 1.443 26 residues pruned to eliminate duplicates Z: 20 15.879 1.995 0.660 0.429 0.789 0.579 CB 1.500 20 residues pruned to eliminate duplicates Z: 18 22.930 2.190 0.719 0.492 0.941 0.647 CB 1.583 18 residues pruned to eliminate duplicates Z: 18 19.274 1.907 0.734 0.538 1.000 0.588 CB 1.362 19 residues pruned to eliminate duplicates Z: 25 13.238 1.962 0.457 0.414 0.792 0.583 CB 1.306 25 residues pruned to eliminate duplicates Z: 33 30.142 2.216 0.501 0.621 0.938 0.656 CB 1.525 33 residues pruned to eliminate duplicates Z: 18 15.637 1.880 0.670 0.514 0.824 0.706 CB 1.446 18 residues pruned to eliminate duplicates Z: 13 15.339 1.822 0.332 0.890 1.000 0.667 CA 1.313 13 residues pruned to eliminate duplicates Z: 13 16.397 1.850 0.481 0.895 1.000 0.667 CA 1.239 13 residues pruned to eliminate duplicates Z: 46 46.522 2.223 0.718 0.649 0.978 0.667 CB 1.616 46 residues pruned to eliminate duplicates Z: 8 10.335 1.966 0.438 0.510 1.000 0.714 CB 1.368 8 residues pruned to eliminate duplicates Z: 11 15.052 2.328 0.354 0.535 0.900 0.600 CB 1.620 11 residues pruned to eliminate duplicates Z: 11 16.035 1.853 0.593 0.872 1.000 1.000 CB 1.253 11 residues pruned to eliminate duplicates Z: 19 20.941 2.151 0.646 0.413 1.000 0.667 CB 1.527 19 residues pruned to eliminate duplicates Z: 12 20.251 1.917 0.618 0.918 1.000 0.909 CB 1.389 12 residues pruned to eliminate duplicates Z: 14 24.357 2.345 0.693 0.491 1.000 0.846 CA 1.716 15 residues pruned to eliminate duplicates Z: 24 18.674 1.987 0.756 0.438 0.870 0.565 CB 1.368 24 residues pruned to eliminate duplicates Z: 12 16.478 1.915 0.761 0.844 0.909 0.545 CB 1.206 12 residues pruned to eliminate duplicates Z: 6 3.179 1.996 -0.325 0.745 0.800 0.400 CB 1.059 6 residues pruned to eliminate duplicates Z: 8 11.347 1.522 0.800 0.833 1.000 0.714 N 1.174 8 residues pruned to eliminate duplicates Z: 9 7.590 1.640 0.386 0.600 1.000 0.625 CB 1.073 Z: 11 21.313 2.016 0.603 0.880 1.000 0.700 CA 1.511 11 residues pruned to eliminate duplicates Z: 6 6.341 1.645 0.251 0.786 1.000 0.600 CB 1.072 6 residues pruned to eliminate duplicates Z: 17 14.943 1.994 0.631 0.429 0.938 0.500 CB 1.318 17 residues pruned to eliminate duplicates Z: 12 13.712 1.850 0.563 0.812 1.000 0.909 CB 1.090 12 residues pruned to eliminate duplicates Z: 28 35.026 2.199 0.699 0.639 0.926 0.667 CA 1.711 28 residues pruned to eliminate duplicates Z: 12 19.691 1.892 0.835 0.841 1.000 0.909 CB 1.276 12 residues pruned to eliminate duplicates Z: 10 12.479 1.903 0.475 0.639 1.000 0.667 CB 1.301 9 residues pruned to eliminate duplicates Z: 37 24.283 1.997 0.765 0.460 0.889 0.528 CB 1.346 36 residues pruned to eliminate duplicates Z: 37 23.044 1.960 0.696 0.483 0.861 0.556 CB 1.364 37 residues pruned to eliminate duplicates Z: 12 19.435 1.902 0.805 0.883 1.000 0.818 CB 1.234 12 residues pruned to eliminate duplicates Z: 7 8.078 1.408 0.554 0.754 1.000 0.500 N 1.202 7 residues pruned to eliminate duplicates Z: 6 7.301 2.159 -0.171 0.691 1.000 0.200 CB 1.531 6 residues pruned to eliminate duplicates Z: 15 24.719 2.071 0.866 0.657 0.929 0.643 CB 1.592 15 residues pruned to eliminate duplicates Z: 7 6.605 1.749 0.281 0.778 0.833 0.500 CA 1.131 7 residues pruned to eliminate duplicates Z: 15 28.740 2.252 0.766 0.602 1.000 0.929 CB 1.753 15 residues pruned to eliminate duplicates Z: 20 10.773 1.810 0.500 0.341 0.789 0.368 CB 1.370 20 residues pruned to eliminate duplicates Z: 74 50.042 2.217 0.652 0.563 0.945 0.753 CB 1.591 74 residues pruned to eliminate duplicates Z: 16 8.506 1.784 0.364 0.455 0.800 0.667 CB 1.181 16 residues pruned to eliminate duplicates Z: 22 22.599 2.158 0.569 0.450 1.000 0.667 CB 1.533 22 residues pruned to eliminate duplicates Z: 12 4.304 1.654 0.266 0.336 0.727 0.455 CB 1.020 12 residues pruned to eliminate duplicates Z: 65 46.695 2.218 0.743 0.554 0.922 0.609 CB 1.553 65 residues pruned to eliminate duplicates Z: 19 14.748 1.869 0.561 0.548 0.889 0.444 CB 1.278 19 residues pruned to eliminate duplicates Z: 12 3.988 1.736 0.481 0.168 0.727 0.455 CB 0.962 12 residues pruned to eliminate duplicates Z: 11 14.093 2.235 0.447 0.356 1.000 0.700 CA 1.610 11 residues pruned to eliminate duplicates Z: 11 15.895 2.013 0.500 0.830 1.000 0.800 CB 1.252 11 residues pruned to eliminate duplicates Z: 9 7.609 1.922 0.397 0.305 0.875 0.500 CB 1.422 9 residues pruned to eliminate duplicates Z: 10 9.873 1.855 0.723 0.347 0.889 0.444 CB 1.369 10 residues pruned to eliminate duplicates Z: 18 34.811 2.330 0.917 0.610 1.000 0.765 CA 1.703 18 residues pruned to eliminate duplicates Z: 11 27.551 2.189 0.952 0.895 0.900 0.700 CB 1.623 11 residues pruned to eliminate duplicates Z: 21 20.662 1.912 0.805 0.655 0.900 0.650 CB 1.287 21 residues pruned to eliminate duplicates Z: 15 23.137 2.051 0.845 0.599 1.000 0.571 CB 1.488 15 residues pruned to eliminate duplicates Z: 6 10.597 1.614 0.768 0.752 1.000 0.400 CA 1.326 6 residues pruned to eliminate duplicates Z: 10 7.075 1.884 0.688 0.339 0.667 0.667 CA 1.326 10 residues pruned to eliminate duplicates Z: 7 4.527 1.556 0.167 0.362 1.000 0.500 CA 1.180 Z: 7 6.319 1.572 0.203 0.694 1.000 0.167 CB 1.143 7 residues pruned to eliminate duplicates Z: 22 20.565 1.945 0.638 0.660 0.905 0.667 CB 1.342 22 residues pruned to eliminate duplicates Z: 6 2.625 1.349 0.675 0.487 1.000 0.800 CB 0.526 6 residues pruned to eliminate duplicates Z: 16 37.802 2.308 0.950 0.911 1.000 0.733 CB 1.538 21 residues pruned to eliminate duplicates Z: 17 18.123 1.982 0.625 0.558 1.000 0.562 CB 1.330 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 4.842 1.493 0.298 0.387 1.000 0.667 CA 1.150 7 residues pruned to eliminate duplicates Z: 25 16.394 1.962 0.498 0.439 0.917 0.542 CB 1.324 25 residues pruned to eliminate duplicates Z: 24 14.021 1.968 0.556 0.430 0.826 0.565 CB 1.244 24 residues pruned to eliminate duplicates Z: 25 11.951 1.943 0.455 0.448 0.750 0.542 CB 1.214 25 residues pruned to eliminate duplicates Z: 24 17.808 2.009 0.692 0.444 0.870 0.609 CB 1.330 24 residues pruned to eliminate duplicates Z: 24 17.558 2.007 0.668 0.443 0.870 0.565 CB 1.333 24 residues pruned to eliminate duplicates Z: 23 17.520 2.040 0.620 0.425 0.909 0.500 CB 1.343 23 residues pruned to eliminate duplicates Z: 25 15.586 1.986 0.595 0.444 0.833 0.500 CB 1.277 25 residues pruned to eliminate duplicates Z: 24 16.034 2.016 0.511 0.472 0.870 0.609 CB 1.299 24 residues pruned to eliminate duplicates Z: 24 15.774 2.012 0.530 0.452 0.826 0.565 CB 1.358 24 residues pruned to eliminate duplicates Z: 24 15.527 2.005 0.502 0.434 0.870 0.565 CB 1.324 24 residues pruned to eliminate duplicates Z: 23 16.850 2.040 0.590 0.462 0.864 0.591 CB 1.333 23 residues pruned to eliminate duplicates Z: 10 8.540 1.947 0.388 0.456 0.889 0.667 CB 1.240 10 residues pruned to eliminate duplicates Z: 36 25.679 2.014 0.715 0.482 0.914 0.600 CB 1.399 36 residues pruned to eliminate duplicates Z: 51 32.884 2.028 0.849 0.524 0.880 0.660 CB 1.376 51 residues pruned to eliminate duplicates Z: 8 6.833 1.895 0.592 0.529 0.714 0.571 CB 1.164 8 residues pruned to eliminate duplicates Z: 24 14.695 1.985 0.497 0.453 0.826 0.478 CB 1.311 24 residues pruned to eliminate duplicates Z: 37 23.004 1.994 0.625 0.489 0.889 0.556 CB 1.346 37 residues pruned to eliminate duplicates Z: 19 45.478 2.299 0.983 0.830 1.000 0.833 CA 1.767 19 residues pruned to eliminate duplicates Z: 52 46.562 2.290 0.666 0.630 0.922 0.647 CB 1.640 52 residues pruned to eliminate duplicates Z: 54 44.573 2.263 0.631 0.601 0.906 0.585 CB 1.663 54 residues pruned to eliminate duplicates Z: 55 44.236 2.228 0.636 0.612 0.907 0.574 CB 1.636 55 residues pruned to eliminate duplicates Z: 52 47.670 2.286 0.683 0.628 0.941 0.588 CB 1.634 52 residues pruned to eliminate duplicates Z: 52 45.533 2.293 0.709 0.629 0.882 0.510 CB 1.633 52 residues pruned to eliminate duplicates Z: 56 43.694 2.184 0.615 0.603 0.927 0.545 CB 1.634 56 residues pruned to eliminate duplicates Z: 52 46.104 2.284 0.694 0.629 0.922 0.608 CB 1.604 52 residues pruned to eliminate duplicates Z: 51 46.159 2.285 0.700 0.640 0.920 0.540 CB 1.604 51 residues pruned to eliminate duplicates Z: 79 50.568 2.269 0.676 0.538 0.923 0.641 CB 1.572 79 residues pruned to eliminate duplicates Z: 52 47.483 2.288 0.686 0.628 0.941 0.569 CB 1.623 52 residues pruned to eliminate duplicates Z: 54 50.287 2.249 0.765 0.607 0.943 0.623 CB 1.666 54 residues pruned to eliminate duplicates Z: 52 46.748 2.288 0.700 0.624 0.922 0.529 CB 1.624 52 residues pruned to eliminate duplicates Z: 79 51.219 2.264 0.670 0.552 0.923 0.628 CB 1.579 79 residues pruned to eliminate duplicates Z: 55 43.080 2.220 0.642 0.614 0.870 0.593 CB 1.660 55 residues pruned to eliminate duplicates Z: 54 41.901 2.289 0.604 0.605 0.906 0.566 CB 1.566 54 residues pruned to eliminate duplicates Z: 53 42.170 2.261 0.579 0.630 0.904 0.519 CB 1.604 53 residues pruned to eliminate duplicates Z: 79 51.871 2.262 0.741 0.533 0.923 0.564 CB 1.565 79 residues pruned to eliminate duplicates Z: 40 40.737 2.320 0.726 0.602 0.897 0.615 CB 1.647 40 residues pruned to eliminate duplicates Z: 52 46.727 2.284 0.642 0.631 0.941 0.667 CB 1.639 52 residues pruned to eliminate duplicates Z: 51 41.917 2.273 0.660 0.636 0.860 0.660 CB 1.609 51 residues pruned to eliminate duplicates Z: 79 48.142 2.249 0.643 0.535 0.910 0.615 CB 1.566 79 residues pruned to eliminate duplicates Z: 34 27.440 2.217 0.540 0.593 0.848 0.455 CB 1.509 34 residues pruned to eliminate duplicates Z: 52 45.277 2.280 0.677 0.616 0.922 0.667 CB 1.612 52 residues pruned to eliminate duplicates Z: 36 27.189 2.172 0.419 0.584 0.914 0.571 CB 1.504 36 residues pruned to eliminate duplicates Z: 52 44.052 2.282 0.621 0.620 0.922 0.647 CB 1.616 52 residues pruned to eliminate duplicates Z: 51 52.223 2.281 0.835 0.644 0.960 0.720 CB 1.607 51 residues pruned to eliminate duplicates Z: 56 44.074 2.201 0.734 0.579 0.891 0.618 CB 1.620 56 residues pruned to eliminate duplicates Z: 55 42.975 2.242 0.641 0.586 0.889 0.611 CB 1.647 55 residues pruned to eliminate duplicates Z: 24 25.945 2.148 0.731 0.596 0.913 0.565 CB 1.454 24 residues pruned to eliminate duplicates Z: 51 46.807 2.293 0.717 0.637 0.920 0.640 CB 1.607 51 residues pruned to eliminate duplicates Z: 54 44.745 2.259 0.668 0.610 0.906 0.604 CB 1.623 54 residues pruned to eliminate duplicates Z: 50 47.503 2.280 0.739 0.648 0.918 0.694 CB 1.624 50 residues pruned to eliminate duplicates Z: 52 41.771 2.262 0.603 0.621 0.902 0.647 CB 1.595 52 residues pruned to eliminate duplicates Z: 65 46.000 2.230 0.658 0.551 0.938 0.672 CB 1.578 65 residues pruned to eliminate duplicates Z: 55 44.481 2.229 0.653 0.593 0.944 0.611 CB 1.591 55 residues pruned to eliminate duplicates Z: 37 29.142 2.126 0.537 0.580 0.917 0.611 CB 1.502 37 residues pruned to eliminate duplicates Z: 79 49.258 2.253 0.631 0.537 0.936 0.731 CB 1.564 79 residues pruned to eliminate duplicates Z: 34 27.324 2.220 0.521 0.592 0.848 0.606 CB 1.519 34 residues pruned to eliminate duplicates Z: 54 45.270 2.214 0.730 0.635 0.906 0.547 CB 1.580 54 residues pruned to eliminate duplicates Z: 26 21.755 2.060 0.532 0.572 0.920 0.560 CB 1.398 26 residues pruned to eliminate duplicates Z: 35 30.365 2.143 0.596 0.599 0.941 0.706 CB 1.471 35 residues pruned to eliminate duplicates Z: 52 43.662 2.272 0.637 0.626 0.922 0.627 CB 1.583 52 residues pruned to eliminate duplicates Z: 53 46.316 2.258 0.642 0.634 0.942 0.692 CB 1.622 53 residues pruned to eliminate duplicates Z: 53 46.658 2.282 0.706 0.619 0.923 0.673 CB 1.609 53 residues pruned to eliminate duplicates Z: 47 31.711 2.196 0.545 0.504 0.891 0.630 CB 1.540 47 residues pruned to eliminate duplicates Z: 24 24.336 2.139 0.758 0.604 0.870 0.696 CB 1.405 24 residues pruned to eliminate duplicates Z: 54 47.265 2.250 0.700 0.619 0.943 0.642 CB 1.607 54 residues pruned to eliminate duplicates Z: 64 47.195 2.287 0.644 0.571 0.921 0.651 CB 1.605 64 residues pruned to eliminate duplicates Z: 79 54.228 2.272 0.651 0.560 0.962 0.705 CB 1.605 79 residues pruned to eliminate duplicates Z: 27 18.323 2.163 0.592 0.346 0.885 0.538 CB 1.394 27 residues pruned to eliminate duplicates Z: 26 25.984 2.255 0.653 0.409 0.960 0.720 CB 1.597 26 residues pruned to eliminate duplicates Z: 30 18.605 2.080 0.525 0.335 0.897 0.517 CB 1.454 30 residues pruned to eliminate duplicates Z: 16 9.502 1.947 0.414 0.223 0.933 0.400 CB 1.320 16 residues pruned to eliminate duplicates Z: 12 13.136 2.166 0.481 0.279 0.909 0.455 CA 1.743 12 residues pruned to eliminate duplicates Z: 62 46.229 2.275 0.650 0.574 0.918 0.639 CB 1.599 62 residues pruned to eliminate duplicates Z: 27 23.487 2.155 0.729 0.377 0.885 0.577 CB 1.594 27 residues pruned to eliminate duplicates Z: 78 50.467 2.236 0.706 0.548 0.909 0.597 CB 1.583 78 residues pruned to eliminate duplicates Z: 27 21.347 2.176 0.661 0.348 0.846 0.538 CB 1.614 27 residues pruned to eliminate duplicates Z: 26 24.915 2.186 0.758 0.379 0.920 0.680 CB 1.603 26 residues pruned to eliminate duplicates Z: 19 15.065 2.024 0.557 0.355 1.000 0.611 CB 1.318 19 residues pruned to eliminate duplicates Z: 19 18.595 2.150 0.721 0.408 0.833 0.500 CB 1.565 19 residues pruned to eliminate duplicates Z: 19 20.699 2.145 0.715 0.448 0.889 0.722 CB 1.574 19 residues pruned to eliminate duplicates Z: 27 25.242 2.159 0.701 0.451 0.962 0.654 CB 1.473 27 residues pruned to eliminate duplicates Z: 79 49.543 2.248 0.630 0.561 0.936 0.679 CB 1.542 79 residues pruned to eliminate duplicates Z: 19 19.653 2.125 0.729 0.390 0.944 0.611 CB 1.500 19 residues pruned to eliminate duplicates Z: 19 19.952 2.152 0.757 0.415 0.889 0.667 CB 1.529 19 residues pruned to eliminate duplicates Z: 20 19.469 2.055 0.699 0.408 0.947 0.579 CB 1.488 20 residues pruned to eliminate duplicates Z: 20 18.893 2.090 0.709 0.451 0.947 0.632 CB 1.347 20 residues pruned to eliminate duplicates Z: 19 22.858 2.130 0.682 0.427 1.000 0.611 CB 1.623 19 residues pruned to eliminate duplicates Z: 29 20.634 2.056 0.593 0.318 0.893 0.464 CB 1.630 29 residues pruned to eliminate duplicates Z: 20 18.889 2.069 0.576 0.429 0.895 0.526 CB 1.598 20 residues pruned to eliminate duplicates Z: 21 18.733 2.024 0.742 0.431 0.900 0.550 CB 1.419 22 residues pruned to eliminate duplicates Z: 7 10.154 1.793 0.411 0.829 1.000 0.833 CA 1.233 7 residues pruned to eliminate duplicates Z: 19 13.191 1.851 0.520 0.436 0.889 0.389 CB 1.327 19 residues pruned to eliminate duplicates Z: 18 12.526 1.958 0.496 0.455 0.824 0.529 CB 1.318 18 residues pruned to eliminate duplicates Z: 11 9.081 1.748 0.510 0.545 0.800 0.500 CA 1.301 11 residues pruned to eliminate duplicates Z: 19 18.672 1.911 0.697 0.524 0.944 0.444 CB 1.402 19 residues pruned to eliminate duplicates Z: 8 11.399 1.874 0.560 0.632 1.000 0.286 CA 1.302 8 residues pruned to eliminate duplicates Z: 18 13.585 1.907 0.483 0.401 0.882 0.588 CB 1.466 18 residues pruned to eliminate duplicates Z: 7 9.164 2.098 0.702 0.473 0.667 0.333 CA 1.615 7 residues pruned to eliminate duplicates Z: 17 15.850 1.999 0.533 0.554 0.938 0.688 CB 1.309 17 residues pruned to eliminate duplicates Z: 8 7.076 1.578 0.347 0.519 1.000 0.571 CA 1.235 8 residues pruned to eliminate duplicates Z: 15 13.350 2.047 0.626 0.436 0.857 0.571 CB 1.336 15 residues pruned to eliminate duplicates Z: 6 6.860 2.065 0.615 0.480 0.600 0.400 CB 1.564 6 residues pruned to eliminate duplicates Z: 23 24.693 2.040 0.809 0.630 0.955 0.591 CB 1.323 23 residues pruned to eliminate duplicates Z: 6 8.577 1.709 0.996 0.728 0.800 0.600 CA 1.144 6 residues pruned to eliminate duplicates Z: 23 23.741 2.043 0.761 0.628 0.955 0.591 CB 1.306 23 residues pruned to eliminate duplicates Z: 24 23.906 2.010 0.823 0.628 0.913 0.652 CB 1.321 24 residues pruned to eliminate duplicates Z: 25 21.585 1.938 0.755 0.575 0.958 0.542 CB 1.257 25 residues pruned to eliminate duplicates Z: 21 22.132 2.085 0.720 0.637 0.950 0.750 CB 1.277 21 residues pruned to eliminate duplicates Z: 11 16.067 2.031 0.599 0.806 1.000 0.800 CB 1.198 11 residues pruned to eliminate duplicates Z: 11 12.754 2.068 0.464 0.767 1.000 0.800 CB 1.052 11 residues pruned to eliminate duplicates Z: 23 21.997 2.047 0.662 0.629 0.909 0.682 CB 1.343 23 residues pruned to eliminate duplicates Z: 11 17.684 2.037 0.671 0.820 1.000 0.700 CB 1.245 11 residues pruned to eliminate duplicates Z: 13 10.478 1.874 0.463 0.666 0.917 0.750 CB 1.031 13 residues pruned to eliminate duplicates Z: 28 19.911 1.944 0.656 0.556 0.926 0.704 CB 1.217 28 residues pruned to eliminate duplicates Z: 23 23.766 2.035 0.842 0.643 0.909 0.682 CB 1.301 23 residues pruned to eliminate duplicates Z: 8 12.770 1.973 0.445 0.650 1.000 0.571 CB 1.472 8 residues pruned to eliminate duplicates Z: 6 9.406 1.692 1.057 0.383 1.000 0.800 N 1.369 6 residues pruned to eliminate duplicates Z: 15 29.172 2.145 1.265 0.649 0.929 0.714 CB 1.504 15 residues pruned to eliminate duplicates Z: 6 5.341 1.524 1.187 0.295 0.800 0.800 CA 1.126 6 residues pruned to eliminate duplicates Z: 15 22.507 2.054 1.313 0.588 0.857 0.714 CB 1.357 15 residues pruned to eliminate duplicates Z: 50 31.286 2.037 0.819 0.506 0.878 0.551 CB 1.367 50 residues pruned to eliminate duplicates Z: 11 19.330 2.052 1.300 0.511 0.800 0.700 CB 1.601 11 residues pruned to eliminate duplicates Z: 15 26.916 2.053 1.059 0.634 0.929 0.857 CB 1.617 15 residues pruned to eliminate duplicates Z: 37 32.403 2.080 0.894 0.550 0.889 0.667 CB 1.468 37 residues pruned to eliminate duplicates Z: 50 34.312 2.070 0.824 0.520 0.898 0.653 CB 1.416 51 residues pruned to eliminate duplicates 6 1.737 1.209 0.476 0.278 0.800 0.600 N 0.699 ? Z: 8 11.022 1.826 0.597 0.580 0.857 0.571 N 1.544 8 residues pruned to eliminate duplicates Z: 38 21.548 1.977 0.625 0.428 0.865 0.568 CB 1.374 37 residues pruned to eliminate duplicates Z: 6 3.271 1.755 -0.040 0.325 0.800 0.600 CA 1.317 6 residues pruned to eliminate duplicates Z: 13 16.214 1.970 0.843 0.464 0.917 0.583 CB 1.459 13 residues pruned to eliminate duplicates Z: 12 17.946 2.045 0.898 0.526 0.909 0.545 CB 1.494 12 residues pruned to eliminate duplicates 162 residues left after pruning, divided into chains as follows: A: 73 B: 15 C: 23 D: 51 CC for partial structure against native data = 39.66 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.431, Connect. = 0.760 for dens.mod. cycle 1 = 0.300, Contrast = 0.495, Connect. = 0.782 for dens.mod. cycle 2 = 0.300, Contrast = 0.593, Connect. = 0.808 for dens.mod. cycle 3 = 0.300, Contrast = 0.607, Connect. = 0.810 for dens.mod. cycle 4 = 0.300, Contrast = 0.623, Connect. = 0.812 for dens.mod. cycle 5 = 0.300, Contrast = 0.631, Connect. = 0.814 for dens.mod. cycle 6 = 0.300, Contrast = 0.641, Connect. = 0.815 for dens.mod. cycle 7 = 0.300, Contrast = 0.647, Connect. = 0.816 for dens.mod. cycle 8 = 0.300, Contrast = 0.654, Connect. = 0.817 for dens.mod. cycle 9 = 0.300, Contrast = 0.657, Connect. = 0.818 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 961 peaks > 0.5 sigma used to seed fragment search Space for about 209 unique residues taking solvent into account 193 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 32.182 2.370 0.728 0.915 0.867 0.667 CA 1.656 B: 9 17.265 2.243 0.372 0.869 1.000 0.875 CB 1.449 C: 16 45.175 2.425 0.834 0.938 1.000 0.600 CA 1.823 16 residues pruned to eliminate duplicates D: 16 46.414 2.427 0.912 0.930 1.000 0.667 CA 1.806 16 residues pruned to eliminate duplicates E: 17 34.869 2.325 0.659 0.903 0.938 0.688 CB 1.718 17 residues pruned to eliminate duplicates F: 16 47.108 2.431 1.100 0.919 0.933 0.800 CA 1.799 16 residues pruned to eliminate duplicates G: 16 43.280 2.426 0.775 0.931 1.000 0.933 CA 1.813 16 residues pruned to eliminate duplicates H: 27 21.329 2.171 0.609 0.412 0.885 0.615 CB 1.484 I: 16 51.301 2.441 1.057 0.942 1.000 0.800 CA 1.830 16 residues pruned to eliminate duplicates J: 16 50.888 2.432 1.073 0.933 1.000 0.667 CA 1.818 16 residues pruned to eliminate duplicates K: 78 54.336 2.274 0.711 0.566 0.935 0.623 CB 1.596 56 residues pruned to eliminate duplicates L: 60 37.577 2.212 0.623 0.511 0.932 0.678 CB 1.446 60 residues pruned to eliminate duplicates M: 17 42.447 2.366 0.950 0.923 0.938 0.625 CB 1.725 17 residues pruned to eliminate duplicates N: 11 21.076 2.072 0.449 0.902 1.000 1.000 CB 1.583 11 residues pruned to eliminate duplicates O: 17 38.539 2.361 0.788 0.905 0.938 0.938 CA 1.733 17 residues pruned to eliminate duplicates P: 14 18.324 2.113 0.591 0.599 0.923 0.615 CB 1.490 14 residues pruned to eliminate duplicates Q: 16 43.200 2.409 0.900 0.918 1.000 0.867 CA 1.719 16 residues pruned to eliminate duplicates R: 13 8.362 1.973 0.441 0.286 1.000 0.583 CB 1.080 13 residues pruned to eliminate duplicates S: 15 51.940 2.502 0.931 0.946 1.000 0.500 CA 1.987 15 residues pruned to eliminate duplicates T: 9 28.906 2.235 1.714 0.712 0.875 0.750 CB 1.589 U: 17 36.157 2.353 0.727 0.918 0.938 0.875 CA 1.674 17 residues pruned to eliminate duplicates V: 26 27.544 2.243 0.775 0.445 0.920 0.600 CB 1.591 26 residues pruned to eliminate duplicates W: 36 24.362 2.034 0.632 0.496 0.886 0.600 CB 1.406 X: 8 10.576 2.021 0.410 0.673 0.857 0.429 CB 1.395 8 residues pruned to eliminate duplicates Y: 17 42.375 2.316 1.050 0.917 0.938 0.562 CB 1.680 17 residues pruned to eliminate duplicates Z: 7 4.139 1.651 0.334 0.456 0.667 0.333 CA 1.204 Z: 13 15.810 1.880 0.517 0.850 1.000 0.750 CB 1.186 Z: 10 23.540 2.135 0.589 0.921 1.000 0.889 CB 1.628 10 residues pruned to eliminate duplicates Z: 12 14.042 2.007 0.521 0.614 0.909 0.636 CB 1.369 6 residues pruned to eliminate duplicates Z: 64 47.571 2.266 0.639 0.574 0.937 0.698 CB 1.605 64 residues pruned to eliminate duplicates Z: 7 14.540 2.430 0.042 0.815 1.000 0.833 CB 1.784 7 residues pruned to eliminate duplicates Z: 10 22.100 2.187 0.515 0.914 1.000 0.778 CB 1.573 10 residues pruned to eliminate duplicates Z: 10 17.955 1.905 0.840 0.665 1.000 0.778 CB 1.465 10 residues pruned to eliminate duplicates Z: 30 19.246 2.021 0.654 0.481 0.862 0.552 CB 1.265 11 residues pruned to eliminate duplicates Z: 8 8.869 1.957 0.241 0.707 0.857 0.143 CB 1.334 8 residues pruned to eliminate duplicates Z: 10 11.488 2.136 0.405 0.322 0.889 0.444 CB 1.748 10 residues pruned to eliminate duplicates Z: 8 7.256 1.837 0.202 0.710 0.857 0.286 CB 1.198 8 residues pruned to eliminate duplicates Z: 24 19.995 1.999 0.577 0.590 0.870 0.696 CB 1.396 24 residues pruned to eliminate duplicates Z: 10 21.886 2.151 0.676 0.887 1.000 0.667 CB 1.459 10 residues pruned to eliminate duplicates Z: 50 31.164 2.042 0.750 0.521 0.898 0.653 CB 1.359 51 residues pruned to eliminate duplicates Z: 34 17.886 2.022 0.446 0.429 0.848 0.515 CB 1.351 34 residues pruned to eliminate duplicates Z: 6 4.123 1.414 0.448 0.473 1.000 0.400 C 0.925 6 residues pruned to eliminate duplicates Z: 13 15.177 1.890 0.473 0.832 1.000 0.833 CB 1.182 13 residues pruned to eliminate duplicates Z: 7 8.332 2.078 0.458 0.603 0.833 0.333 CB 1.221 7 residues pruned to eliminate duplicates Z: 19 23.472 2.149 0.821 0.430 0.944 0.611 CB 1.608 19 residues pruned to eliminate duplicates Z: 79 52.934 2.258 0.694 0.561 0.936 0.603 CB 1.577 78 residues pruned to eliminate duplicates Z: 45 28.189 2.042 0.645 0.485 0.886 0.545 CB 1.449 44 residues pruned to eliminate duplicates Z: 30 15.473 1.942 0.713 0.373 0.793 0.517 CB 1.247 30 residues pruned to eliminate duplicates Z: 8 8.578 1.986 0.382 0.752 0.857 0.571 CB 1.101 8 residues pruned to eliminate duplicates Z: 13 19.331 1.890 0.540 0.913 1.000 0.750 CA 1.357 13 residues pruned to eliminate duplicates Z: 12 16.976 1.990 0.510 0.834 1.000 0.818 CB 1.276 12 residues pruned to eliminate duplicates Z: 65 48.226 2.211 0.660 0.591 0.953 0.594 CB 1.580 65 residues pruned to eliminate duplicates Z: 18 19.800 2.016 0.661 0.528 1.000 0.588 CB 1.395 18 residues pruned to eliminate duplicates Z: 13 18.258 1.836 0.562 0.913 1.000 0.833 CA 1.300 13 residues pruned to eliminate duplicates Z: 14 26.455 2.165 1.010 0.594 1.000 0.769 CB 1.542 14 residues pruned to eliminate duplicates Z: 29 21.137 2.128 0.723 0.362 0.786 0.536 CB 1.608 29 residues pruned to eliminate duplicates Z: 6 8.374 1.765 0.337 0.780 1.000 0.600 N 1.240 6 residues pruned to eliminate duplicates Z: 11 13.504 1.956 0.542 0.799 0.900 0.900 CB 1.211 11 residues pruned to eliminate duplicates Z: 19 19.925 2.149 0.581 0.495 0.944 0.667 CB 1.471 20 residues pruned to eliminate duplicates Z: 11 14.665 2.057 0.071 0.921 1.000 1.000 CA 1.482 11 residues pruned to eliminate duplicates Z: 13 12.141 2.161 0.531 0.281 0.833 0.417 CB 1.629 13 residues pruned to eliminate duplicates Z: 6 6.288 1.550 0.166 0.824 1.000 0.800 CA 1.175 6 residues pruned to eliminate duplicates Z: 46 41.973 2.192 0.687 0.651 0.956 0.733 CB 1.539 46 residues pruned to eliminate duplicates Z: 7 16.143 2.220 0.568 0.659 1.000 1.000 CB 1.634 7 residues pruned to eliminate duplicates Z: 6 4.506 1.671 0.477 0.604 0.800 0.400 CA 0.924 6 residues pruned to eliminate duplicates Z: 7 12.036 1.841 0.647 0.777 1.000 0.833 CA 1.269 7 residues pruned to eliminate duplicates Z: 36 23.125 2.016 0.638 0.482 0.857 0.514 CB 1.406 36 residues pruned to eliminate duplicates Z: 12 13.733 1.886 0.481 0.615 1.000 0.545 CB 1.329 12 residues pruned to eliminate duplicates Z: 6 5.070 1.900 0.042 0.735 1.000 1.000 CA 0.927 6 residues pruned to eliminate duplicates Z: 14 14.734 2.098 0.515 0.397 0.923 0.615 CB 1.554 14 residues pruned to eliminate duplicates Z: 8 10.325 1.962 0.445 0.735 0.857 0.429 CB 1.301 8 residues pruned to eliminate duplicates Z: 13 16.849 1.884 0.488 0.872 1.000 0.750 CA 1.265 13 residues pruned to eliminate duplicates Z: 13 19.554 1.861 0.647 0.931 1.000 0.667 CB 1.287 13 residues pruned to eliminate duplicates Z: 6 4.728 1.310 1.003 0.723 0.800 0.600 N 0.823 6 residues pruned to eliminate duplicates Z: 13 17.055 1.818 0.467 0.852 1.000 0.750 CA 1.366 13 residues pruned to eliminate duplicates Z: 8 5.037 1.843 0.337 0.569 0.857 0.714 CB 0.843 Z: 9 22.618 2.081 1.070 0.754 0.875 0.875 CB 1.693 9 residues pruned to eliminate duplicates Z: 10 24.628 2.183 0.696 0.899 1.000 0.667 CB 1.585 10 residues pruned to eliminate duplicates Z: 13 21.127 1.861 0.770 0.887 1.000 0.833 CA 1.335 13 residues pruned to eliminate duplicates Z: 14 25.917 2.126 0.959 0.638 1.000 0.846 CB 1.516 14 residues pruned to eliminate duplicates Z: 13 16.124 1.890 0.400 0.875 0.917 0.917 CA 1.396 13 residues pruned to eliminate duplicates Z: 7 7.151 1.792 0.571 0.528 0.667 0.500 C 1.513 7 residues pruned to eliminate duplicates Z: 13 16.469 1.871 0.375 0.888 1.000 0.917 CB 1.331 13 residues pruned to eliminate duplicates Z: 10 4.129 1.650 0.523 0.384 0.667 0.667 CB 0.930 10 residues pruned to eliminate duplicates Z: 27 28.346 2.177 0.750 0.469 0.962 0.654 CB 1.566 27 residues pruned to eliminate duplicates Z: 13 20.328 1.882 0.606 0.938 1.000 0.917 CA 1.350 13 residues pruned to eliminate duplicates Z: 49 33.492 2.096 0.660 0.555 0.875 0.562 CB 1.505 49 residues pruned to eliminate duplicates Z: 7 8.581 1.784 0.292 0.796 1.000 0.667 CA 1.172 7 residues pruned to eliminate duplicates Z: 26 23.657 2.241 0.653 0.435 0.920 0.720 CB 1.485 26 residues pruned to eliminate duplicates Z: 12 10.032 1.794 0.353 0.810 1.000 0.727 CB 0.951 12 residues pruned to eliminate duplicates Z: 7 6.577 1.759 0.676 0.521 0.667 0.333 CB 1.338 7 residues pruned to eliminate duplicates Z: 7 10.601 2.072 0.299 0.771 1.000 0.833 CB 1.265 7 residues pruned to eliminate duplicates Z: 12 18.075 1.978 0.412 0.913 1.000 1.000 CB 1.381 12 residues pruned to eliminate duplicates Z: 78 52.714 2.260 0.636 0.566 0.948 0.636 CB 1.607 78 residues pruned to eliminate duplicates Z: 28 23.172 2.098 0.532 0.529 0.926 0.519 CB 1.457 28 residues pruned to eliminate duplicates Z: 16 13.147 2.046 0.514 0.431 0.933 0.600 CB 1.261 16 residues pruned to eliminate duplicates Z: 36 23.683 2.022 0.678 0.494 0.857 0.686 CB 1.384 37 residues pruned to eliminate duplicates Z: 24 17.168 2.010 0.658 0.463 0.826 0.565 CB 1.351 24 residues pruned to eliminate duplicates Z: 10 5.463 1.692 0.254 0.321 0.778 0.444 CB 1.345 Z: 10 15.922 2.173 0.575 0.496 1.000 0.556 CB 1.557 20 residues pruned to eliminate duplicates Z: 51 32.545 2.058 0.827 0.503 0.860 0.660 CB 1.420 51 residues pruned to eliminate duplicates Z: 13 19.055 1.890 0.590 0.875 1.000 0.833 CA 1.330 13 residues pruned to eliminate duplicates Z: 14 24.553 2.281 0.839 0.483 1.000 0.615 CA 1.651 14 residues pruned to eliminate duplicates Z: 12 12.246 1.910 0.632 0.536 0.818 0.636 CB 1.397 12 residues pruned to eliminate duplicates 6 1.253 1.316 0.760 0.714 0.600 0.400 CB 0.332 ? Z: 14 16.350 1.958 0.517 0.609 0.923 0.462 CB 1.491 14 residues pruned to eliminate duplicates Z: 10 6.830 1.902 0.067 0.362 0.889 0.667 CB 1.464 10 residues pruned to eliminate duplicates Z: 11 16.194 2.046 0.289 0.871 1.000 1.000 CB 1.417 11 residues pruned to eliminate duplicates Z: 9 19.897 2.176 0.778 0.492 1.000 0.625 CA 1.834 9 residues pruned to eliminate duplicates Z: 24 20.572 2.062 0.702 0.457 0.870 0.609 CB 1.468 24 residues pruned to eliminate duplicates Z: 9 6.651 1.951 0.260 0.232 1.000 0.750 CB 1.307 4 residues pruned to eliminate duplicates Z: 34 23.144 2.060 0.706 0.453 0.848 0.545 CB 1.417 34 residues pruned to eliminate duplicates Z: 10 20.635 2.205 0.387 0.888 1.000 0.778 CA 1.621 10 residues pruned to eliminate duplicates 6 1.663 1.650 -0.400 0.795 1.000 1.000 CB 0.581 ? Z: 8 11.241 2.024 0.408 0.560 1.000 0.857 CB 1.407 8 residues pruned to eliminate duplicates Z: 19 32.967 2.241 0.867 0.632 1.000 0.778 CB 1.641 19 residues pruned to eliminate duplicates Z: 11 10.607 1.902 0.532 0.572 0.900 0.800 CB 1.193 11 residues pruned to eliminate duplicates Z: 29 37.984 2.330 0.622 0.650 0.964 0.714 CA 1.714 29 residues pruned to eliminate duplicates Z: 6 8.822 1.784 0.389 0.758 1.000 0.400 CB 1.266 6 residues pruned to eliminate duplicates Z: 10 13.425 2.007 0.956 0.455 0.778 0.556 C 1.535 10 residues pruned to eliminate duplicates Z: 11 9.585 1.832 0.583 0.646 0.800 0.600 CB 1.139 11 residues pruned to eliminate duplicates Z: 13 11.307 2.029 0.137 0.531 1.000 0.417 CB 1.372 13 residues pruned to eliminate duplicates Z: 8 15.056 2.319 0.500 0.703 0.857 0.714 CB 1.586 8 residues pruned to eliminate duplicates Z: 16 14.310 1.970 0.707 0.400 0.867 0.733 CB 1.409 16 residues pruned to eliminate duplicates Z: 40 21.874 2.001 0.522 0.538 0.821 0.436 CB 1.350 39 residues pruned to eliminate duplicates Z: 15 5.789 1.676 0.539 0.244 0.857 0.429 CB 0.940 15 residues pruned to eliminate duplicates Z: 15 27.229 2.298 0.825 0.542 1.000 0.714 CA 1.666 15 residues pruned to eliminate duplicates Z: 11 13.387 2.146 0.539 0.346 1.000 0.600 CB 1.516 11 residues pruned to eliminate duplicates Z: 127 59.467 2.186 0.702 0.520 0.921 0.643 CB 1.517 126 residues pruned to eliminate duplicates Z: 24 18.642 2.026 0.623 0.496 0.913 0.565 CB 1.300 24 residues pruned to eliminate duplicates Z: 29 19.183 1.921 0.710 0.549 0.821 0.571 CB 1.281 29 residues pruned to eliminate duplicates Z: 12 21.835 1.992 0.706 0.914 1.000 0.909 CB 1.370 12 residues pruned to eliminate duplicates Z: 13 16.989 1.809 0.567 0.926 1.000 0.750 CA 1.213 13 residues pruned to eliminate duplicates Z: 36 25.828 2.038 0.719 0.497 0.886 0.657 CB 1.411 36 residues pruned to eliminate duplicates Z: 27 24.549 2.181 0.651 0.419 0.885 0.577 CB 1.645 27 residues pruned to eliminate duplicates Z: 6 6.973 1.789 0.287 0.841 0.800 0.800 CA 1.263 6 residues pruned to eliminate duplicates Z: 14 13.541 1.800 0.672 0.630 0.923 0.538 CB 1.196 14 residues pruned to eliminate duplicates Z: 6 2.952 1.499 0.280 0.290 1.000 0.600 CA 0.870 Z: 13 25.280 2.160 0.954 0.621 1.000 0.833 CB 1.543 13 residues pruned to eliminate duplicates Z: 15 20.296 2.027 0.853 0.613 0.929 0.643 CB 1.397 15 residues pruned to eliminate duplicates Z: 12 15.266 1.962 0.524 0.554 1.000 0.636 CB 1.461 12 residues pruned to eliminate duplicates Z: 15 21.082 2.022 0.959 0.557 0.929 0.714 CB 1.449 15 residues pruned to eliminate duplicates Z: 19 13.749 2.017 0.763 0.438 0.778 0.500 CB 1.249 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 101 47.667 2.152 0.622 0.528 0.910 0.580 CB 1.460 101 residues pruned to eliminate duplicates Z: 54 46.348 2.255 0.676 0.607 0.943 0.660 CB 1.612 54 residues pruned to eliminate duplicates Z: 53 45.157 2.272 0.648 0.617 0.942 0.635 CB 1.589 53 residues pruned to eliminate duplicates Z: 55 45.712 2.215 0.730 0.617 0.907 0.574 CB 1.601 55 residues pruned to eliminate duplicates Z: 54 46.169 2.256 0.679 0.616 0.925 0.604 CB 1.623 54 residues pruned to eliminate duplicates Z: 78 52.900 2.293 0.688 0.535 0.935 0.571 CB 1.608 78 residues pruned to eliminate duplicates Z: 52 46.449 2.262 0.713 0.633 0.922 0.647 CB 1.608 52 residues pruned to eliminate duplicates Z: 52 46.655 2.287 0.714 0.627 0.922 0.549 CB 1.605 52 residues pruned to eliminate duplicates Z: 54 44.930 2.243 0.662 0.604 0.943 0.491 CB 1.589 54 residues pruned to eliminate duplicates Z: 32 41.787 2.352 0.818 0.608 0.903 0.548 CA 1.754 32 residues pruned to eliminate duplicates Z: 17 41.876 2.380 1.069 0.919 0.875 0.625 CA 1.712 21 residues pruned to eliminate duplicates Z: 16 48.695 2.436 0.964 0.932 1.000 0.733 CA 1.835 17 residues pruned to eliminate duplicates Z: 16 44.931 2.457 1.026 0.871 0.933 0.800 CA 1.822 16 residues pruned to eliminate duplicates Z: 28 41.266 2.297 0.925 0.798 0.852 0.519 CB 1.624 28 residues pruned to eliminate duplicates Z: 55 44.435 2.231 0.689 0.593 0.907 0.537 CB 1.618 55 residues pruned to eliminate duplicates Z: 64 46.612 2.284 0.630 0.556 0.921 0.619 CB 1.623 64 residues pruned to eliminate duplicates Z: 54 45.985 2.265 0.699 0.623 0.943 0.585 CB 1.550 54 residues pruned to eliminate duplicates Z: 84 47.854 2.182 0.652 0.580 0.904 0.578 CB 1.494 84 residues pruned to eliminate duplicates Z: 50 45.619 2.288 0.676 0.654 0.939 0.633 CB 1.568 50 residues pruned to eliminate duplicates Z: 54 45.033 2.237 0.691 0.608 0.906 0.585 CB 1.630 54 residues pruned to eliminate duplicates Z: 55 40.989 2.221 0.649 0.593 0.870 0.556 CB 1.601 55 residues pruned to eliminate duplicates Z: 78 50.163 2.268 0.698 0.516 0.922 0.584 CB 1.584 78 residues pruned to eliminate duplicates Z: 52 42.809 2.282 0.624 0.623 0.902 0.549 CB 1.597 52 residues pruned to eliminate duplicates Z: 52 41.614 2.278 0.599 0.617 0.902 0.588 CB 1.588 52 residues pruned to eliminate duplicates Z: 53 42.863 2.254 0.641 0.617 0.923 0.712 CB 1.559 53 residues pruned to eliminate duplicates Z: 55 41.330 2.207 0.746 0.588 0.870 0.519 CB 1.541 55 residues pruned to eliminate duplicates Z: 52 46.215 2.294 0.714 0.621 0.922 0.549 CB 1.594 52 residues pruned to eliminate duplicates Z: 77 52.670 2.286 0.741 0.544 0.921 0.632 CB 1.580 77 residues pruned to eliminate duplicates Z: 27 23.999 2.074 0.601 0.568 0.923 0.577 CB 1.437 27 residues pruned to eliminate duplicates Z: 51 43.267 2.289 0.651 0.636 0.900 0.680 CB 1.584 51 residues pruned to eliminate duplicates Z: 51 49.441 2.273 0.753 0.644 0.940 0.660 CB 1.631 51 residues pruned to eliminate duplicates Z: 34 27.838 2.170 0.443 0.622 0.939 0.697 CB 1.468 34 residues pruned to eliminate duplicates Z: 49 45.105 2.287 0.716 0.660 0.917 0.667 CB 1.560 49 residues pruned to eliminate duplicates Z: 56 42.663 2.231 0.599 0.610 0.927 0.582 CB 1.566 56 residues pruned to eliminate duplicates Z: 54 46.146 2.249 0.697 0.607 0.943 0.623 CB 1.590 54 residues pruned to eliminate duplicates Z: 56 43.439 2.199 0.671 0.601 0.909 0.600 CB 1.593 56 residues pruned to eliminate duplicates Z: 35 27.644 2.214 0.531 0.573 0.882 0.588 CB 1.477 35 residues pruned to eliminate duplicates Z: 78 47.346 2.247 0.669 0.520 0.909 0.610 CB 1.552 78 residues pruned to eliminate duplicates Z: 24 23.974 2.151 0.600 0.613 0.913 0.652 CB 1.428 24 residues pruned to eliminate duplicates Z: 52 45.718 2.261 0.655 0.624 0.941 0.627 CB 1.616 52 residues pruned to eliminate duplicates Z: 54 40.519 2.202 0.649 0.590 0.906 0.453 CB 1.553 54 residues pruned to eliminate duplicates Z: 78 48.809 2.275 0.611 0.541 0.922 0.636 CB 1.580 78 residues pruned to eliminate duplicates Z: 37 26.957 2.151 0.468 0.587 0.917 0.667 CB 1.428 37 residues pruned to eliminate duplicates Z: 53 44.298 2.263 0.662 0.624 0.923 0.673 CB 1.575 53 residues pruned to eliminate duplicates Z: 55 45.636 2.214 0.613 0.640 0.944 0.593 CB 1.615 55 residues pruned to eliminate duplicates Z: 62 43.681 2.176 0.690 0.583 0.918 0.607 CB 1.529 62 residues pruned to eliminate duplicates Z: 77 50.233 2.252 0.693 0.544 0.921 0.658 CB 1.572 77 residues pruned to eliminate duplicates Z: 46 32.062 2.244 0.536 0.502 0.911 0.600 CB 1.519 46 residues pruned to eliminate duplicates Z: 25 25.794 2.311 0.631 0.392 0.958 0.583 CB 1.634 25 residues pruned to eliminate duplicates Z: 12 14.081 2.320 0.484 0.318 0.909 0.455 CB 1.657 12 residues pruned to eliminate duplicates Z: 78 53.168 2.282 0.670 0.554 0.948 0.662 CB 1.592 74 residues pruned to eliminate duplicates Z: 7 5.282 1.664 0.240 0.379 0.833 0.333 CB 1.427 7 residues pruned to eliminate duplicates Z: 26 27.837 2.265 0.765 0.389 0.920 0.600 CB 1.703 26 residues pruned to eliminate duplicates Z: 13 12.185 2.090 0.553 0.253 0.917 0.583 CB 1.569 13 residues pruned to eliminate duplicates Z: 27 25.915 2.222 0.723 0.380 0.923 0.577 CB 1.634 27 residues pruned to eliminate duplicates Z: 17 11.317 2.029 0.304 0.290 0.875 0.625 CB 1.547 17 residues pruned to eliminate duplicates Z: 20 20.209 2.139 0.764 0.366 0.947 0.737 CB 1.497 20 residues pruned to eliminate duplicates Z: 26 25.964 2.259 0.645 0.388 0.960 0.480 CB 1.641 26 residues pruned to eliminate duplicates Z: 27 28.491 2.234 0.788 0.403 0.962 0.538 CB 1.611 27 residues pruned to eliminate duplicates Z: 25 32.943 2.326 0.804 0.446 1.000 0.708 CB 1.693 25 residues pruned to eliminate duplicates Z: 26 27.901 2.240 0.780 0.424 0.960 0.680 CB 1.578 26 residues pruned to eliminate duplicates Z: 78 55.159 2.266 0.750 0.560 0.961 0.662 CB 1.557 78 residues pruned to eliminate duplicates Z: 77 53.496 2.288 0.694 0.573 0.947 0.671 CB 1.557 77 residues pruned to eliminate duplicates Z: 19 18.204 2.157 0.758 0.400 0.833 0.611 CB 1.510 19 residues pruned to eliminate duplicates Z: 26 25.696 2.246 0.668 0.381 0.960 0.600 CB 1.621 26 residues pruned to eliminate duplicates Z: 27 24.745 2.257 0.659 0.385 0.885 0.500 CB 1.654 27 residues pruned to eliminate duplicates Z: 27 24.330 2.226 0.629 0.423 0.923 0.538 CB 1.545 27 residues pruned to eliminate duplicates Z: 27 29.856 2.264 0.789 0.473 0.923 0.654 CB 1.610 27 residues pruned to eliminate duplicates Z: 20 22.617 2.176 0.742 0.454 0.947 0.632 CB 1.516 20 residues pruned to eliminate duplicates Z: 18 19.374 2.183 0.623 0.484 0.882 0.588 CB 1.528 18 residues pruned to eliminate duplicates Z: 18 14.941 1.983 0.479 0.438 0.882 0.412 CB 1.493 18 residues pruned to eliminate duplicates Z: 17 15.520 2.057 0.577 0.492 0.812 0.625 CB 1.483 17 residues pruned to eliminate duplicates Z: 18 15.127 2.041 0.457 0.471 0.882 0.529 CB 1.439 18 residues pruned to eliminate duplicates Z: 19 15.596 1.975 0.516 0.516 0.833 0.556 CB 1.450 19 residues pruned to eliminate duplicates Z: 11 6.707 1.555 0.521 0.663 0.900 0.500 CB 0.856 11 residues pruned to eliminate duplicates Z: 19 19.313 1.951 0.644 0.573 0.944 0.444 CB 1.401 19 residues pruned to eliminate duplicates Z: 25 14.973 1.882 0.492 0.469 0.917 0.500 CB 1.226 25 residues pruned to eliminate duplicates Z: 8 9.615 1.867 0.662 0.453 1.000 0.571 CA 1.229 8 residues pruned to eliminate duplicates Z: 38 23.808 1.968 0.723 0.464 0.892 0.486 CB 1.342 39 residues pruned to eliminate duplicates Z: 10 5.854 1.642 0.715 0.646 0.556 0.556 CB 1.089 10 residues pruned to eliminate duplicates Z: 29 16.082 1.978 0.510 0.449 0.821 0.393 CB 1.305 29 residues pruned to eliminate duplicates Z: 18 15.809 2.012 0.407 0.547 0.941 0.412 CB 1.374 18 residues pruned to eliminate duplicates Z: 40 21.974 2.010 0.501 0.466 0.872 0.462 CB 1.386 40 residues pruned to eliminate duplicates Z: 15 16.419 2.047 0.734 0.469 0.857 0.643 CB 1.488 15 residues pruned to eliminate duplicates Z: 26 20.468 1.909 0.569 0.581 0.920 0.640 CB 1.374 26 residues pruned to eliminate duplicates Z: 31 23.637 2.044 0.611 0.565 0.933 0.600 CB 1.319 31 residues pruned to eliminate duplicates Z: 22 19.890 2.069 0.630 0.610 0.857 0.524 CB 1.353 22 residues pruned to eliminate duplicates Z: 23 22.158 2.015 0.735 0.626 0.909 0.409 CB 1.319 23 residues pruned to eliminate duplicates Z: 16 18.134 2.112 0.597 0.576 0.867 0.733 CB 1.490 16 residues pruned to eliminate duplicates Z: 23 24.189 2.018 0.750 0.621 0.909 0.727 CB 1.432 23 residues pruned to eliminate duplicates Z: 23 24.020 2.044 0.750 0.611 0.909 0.682 CB 1.417 23 residues pruned to eliminate duplicates Z: 39 26.839 2.015 0.678 0.565 0.895 0.526 CB 1.351 39 residues pruned to eliminate duplicates Z: 22 24.095 2.048 0.680 0.629 0.952 0.619 CB 1.420 22 residues pruned to eliminate duplicates Z: 15 16.588 2.118 0.651 0.527 0.857 0.714 CB 1.441 15 residues pruned to eliminate duplicates Z: 24 24.411 2.044 0.719 0.623 0.913 0.696 CB 1.412 24 residues pruned to eliminate duplicates Z: 39 25.363 2.000 0.687 0.542 0.921 0.553 CB 1.271 39 residues pruned to eliminate duplicates Z: 11 19.224 2.091 0.729 0.806 1.000 0.700 CB 1.288 12 residues pruned to eliminate duplicates Z: 13 17.498 1.859 0.729 0.860 1.000 0.667 CB 1.156 12 residues pruned to eliminate duplicates Z: 13 16.434 1.907 0.658 0.822 0.917 0.833 CB 1.238 13 residues pruned to eliminate duplicates Z: 12 14.995 1.970 0.433 0.746 1.000 0.727 CB 1.285 12 residues pruned to eliminate duplicates Z: 12 17.618 2.058 0.637 0.797 0.909 0.909 CB 1.337 13 residues pruned to eliminate duplicates Z: 12 20.737 1.943 0.752 0.890 1.000 0.909 CB 1.321 11 residues pruned to eliminate duplicates Z: 12 19.278 1.931 0.717 0.903 1.000 0.909 CB 1.250 12 residues pruned to eliminate duplicates Z: 12 16.831 1.824 0.496 0.854 1.000 0.818 CB 1.374 12 residues pruned to eliminate duplicates Z: 14 27.851 2.200 0.994 0.585 1.000 0.769 CB 1.623 14 residues pruned to eliminate duplicates Z: 14 23.947 2.202 0.754 0.587 1.000 0.692 CB 1.581 14 residues pruned to eliminate duplicates Z: 9 9.516 1.944 0.399 0.473 0.875 0.625 CA 1.453 9 residues pruned to eliminate duplicates Z: 28 28.124 2.083 0.729 0.546 0.926 0.630 CB 1.552 28 residues pruned to eliminate duplicates Z: 51 31.218 2.063 0.655 0.488 0.920 0.600 CB 1.423 51 residues pruned to eliminate duplicates Z: 15 27.420 2.123 1.075 0.585 1.000 0.786 CA 1.533 15 residues pruned to eliminate duplicates Z: 14 30.728 2.187 1.100 0.659 1.000 0.846 CB 1.601 14 residues pruned to eliminate duplicates Z: 9 25.897 2.179 1.303 0.670 0.875 0.875 CB 1.783 9 residues pruned to eliminate duplicates Z: 15 28.514 2.117 0.994 0.644 1.000 0.857 CB 1.579 15 residues pruned to eliminate duplicates Z: 9 23.658 2.115 1.293 0.714 1.000 0.750 CA 1.421 9 residues pruned to eliminate duplicates Z: 14 22.852 2.159 1.004 0.517 1.000 0.769 CB 1.440 14 residues pruned to eliminate duplicates Z: 16 24.330 2.058 0.987 0.591 0.933 0.800 CB 1.509 16 residues pruned to eliminate duplicates Z: 16 22.399 2.091 0.944 0.561 0.933 0.667 CB 1.436 16 residues pruned to eliminate duplicates Z: 28 25.527 1.974 0.958 0.571 0.889 0.667 CB 1.336 28 residues pruned to eliminate duplicates Z: 50 34.519 2.087 0.851 0.517 0.857 0.653 CB 1.464 50 residues pruned to eliminate duplicates Z: 36 22.827 2.020 0.626 0.472 0.857 0.514 CB 1.410 36 residues pruned to eliminate duplicates Z: 38 25.081 1.988 0.740 0.507 0.865 0.649 CB 1.368 38 residues pruned to eliminate duplicates Z: 36 23.604 2.048 0.652 0.474 0.886 0.543 CB 1.366 36 residues pruned to eliminate duplicates Z: 51 31.922 2.050 0.767 0.493 0.880 0.580 CB 1.427 51 residues pruned to eliminate duplicates Z: 14 20.042 1.989 0.886 0.567 0.923 0.692 CB 1.505 14 residues pruned to eliminate duplicates Z: 46 29.951 2.055 0.799 0.464 0.889 0.556 CB 1.409 46 residues pruned to eliminate duplicates Z: 36 20.789 2.009 0.653 0.460 0.800 0.457 CB 1.378 36 residues pruned to eliminate duplicates Z: 38 23.585 1.944 0.670 0.489 0.892 0.541 CB 1.354 38 residues pruned to eliminate duplicates Z: 51 38.316 2.084 0.898 0.522 0.920 0.640 CB 1.457 51 residues pruned to eliminate duplicates Z: 31 25.372 2.079 0.721 0.491 0.900 0.633 CB 1.452 31 residues pruned to eliminate duplicates Z: 37 26.128 2.022 0.671 0.520 0.917 0.639 CB 1.379 37 residues pruned to eliminate duplicates Z: 36 27.198 2.020 0.726 0.526 0.914 0.600 CB 1.406 36 residues pruned to eliminate duplicates Z: 34 27.414 2.093 0.729 0.501 0.939 0.576 CB 1.403 34 residues pruned to eliminate duplicates Z: 34 25.323 2.063 0.754 0.497 0.879 0.576 CB 1.390 34 residues pruned to eliminate duplicates Z: 24 16.474 2.011 0.574 0.471 0.826 0.565 CB 1.353 24 residues pruned to eliminate duplicates Z: 24 14.562 1.993 0.489 0.422 0.870 0.565 CB 1.275 24 residues pruned to eliminate duplicates Z: 22 13.894 2.006 0.687 0.359 0.810 0.286 CB 1.288 22 residues pruned to eliminate duplicates Z: 31 26.601 2.063 0.835 0.479 0.900 0.533 CB 1.455 31 residues pruned to eliminate duplicates Z: 36 26.826 2.034 0.728 0.497 0.914 0.686 CB 1.415 36 residues pruned to eliminate duplicates Z: 25 15.720 2.003 0.566 0.427 0.833 0.417 CB 1.325 24 residues pruned to eliminate duplicates Z: 8 10.328 1.844 0.715 0.500 0.857 0.429 CA 1.441 8 residues pruned to eliminate duplicates Z: 44 32.866 2.036 0.869 0.496 0.907 0.674 CB 1.458 44 residues pruned to eliminate duplicates Z: 37 23.929 2.003 0.704 0.492 0.861 0.639 CB 1.368 37 residues pruned to eliminate duplicates Z: 22 14.715 2.053 0.614 0.396 0.810 0.619 CB 1.337 22 residues pruned to eliminate duplicates Z: 19 11.202 1.920 0.567 0.371 0.833 0.444 CB 1.210 19 residues pruned to eliminate duplicates Z: 25 15.661 1.973 0.666 0.417 0.792 0.542 CB 1.340 25 residues pruned to eliminate duplicates Z: 24 16.782 2.007 0.700 0.441 0.826 0.652 CB 1.320 24 residues pruned to eliminate duplicates Z: 35 26.157 2.061 0.798 0.501 0.882 0.618 CB 1.371 35 residues pruned to eliminate duplicates Z: 25 17.146 1.992 0.687 0.433 0.833 0.500 CB 1.340 25 residues pruned to eliminate duplicates Z: 25 17.695 1.990 0.689 0.445 0.833 0.583 CB 1.365 25 residues pruned to eliminate duplicates 170 residues left after pruning, divided into chains as follows: A: 40 B: 130 CC for partial structure against native data = 39.99 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.426, Connect. = 0.757 for dens.mod. cycle 1 = 0.300, Contrast = 0.491, Connect. = 0.782 for dens.mod. cycle 2 = 0.300, Contrast = 0.593, Connect. = 0.809 for dens.mod. cycle 3 = 0.300, Contrast = 0.607, Connect. = 0.810 for dens.mod. cycle 4 = 0.300, Contrast = 0.622, Connect. = 0.812 for dens.mod. cycle 5 = 0.300, Contrast = 0.631, Connect. = 0.813 for dens.mod. cycle 6 = 0.300, Contrast = 0.640, Connect. = 0.815 for dens.mod. cycle 7 = 0.300, Contrast = 0.646, Connect. = 0.816 for dens.mod. cycle 8 = 0.300, Contrast = 0.651, Connect. = 0.816 for dens.mod. cycle 9 = 0.300, Contrast = 0.656, Connect. = 0.817 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 973 peaks > 0.5 sigma used to seed fragment search Space for about 209 unique residues taking solvent into account 200 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 12.714 2.099 0.121 0.910 1.000 0.889 CB 1.277 B: 17 42.928 2.256 0.968 0.933 1.000 1.000 CA 1.687 C: 17 42.636 2.289 0.977 0.921 1.000 0.500 CA 1.657 17 residues pruned to eliminate duplicates D: 16 50.950 2.401 1.104 0.944 1.000 0.600 CB 1.803 17 residues pruned to eliminate duplicates E: 16 39.262 2.419 0.626 0.930 1.000 0.867 CA 1.803 16 residues pruned to eliminate duplicates F: 30 21.284 2.140 0.632 0.382 0.862 0.552 CB 1.489 G: 16 51.016 2.425 1.100 0.939 1.000 0.800 CA 1.798 16 residues pruned to eliminate duplicates H: 16 47.038 2.416 1.007 0.937 1.000 0.533 CA 1.743 16 residues pruned to eliminate duplicates I: 15 42.065 2.421 0.819 0.935 1.000 0.929 CA 1.779 15 residues pruned to eliminate duplicates J: 15 40.189 2.415 0.761 0.924 1.000 0.929 CA 1.773 15 residues pruned to eliminate duplicates K: 18 22.803 2.182 0.773 0.483 0.941 0.706 CB 1.545 18 residues pruned to eliminate duplicates L: 27 25.656 2.207 0.703 0.420 0.962 0.654 CB 1.514 30 residues pruned to eliminate duplicates M: 16 19.607 1.913 0.883 0.517 0.933 0.667 CB 1.481 N: 11 17.869 1.976 0.374 0.923 1.000 0.900 CB 1.462 10 residues pruned to eliminate duplicates O: 14 27.019 2.139 1.021 0.626 1.000 0.615 CB 1.540 15 residues pruned to eliminate duplicates P: 27 26.320 2.182 0.718 0.406 0.962 0.615 CB 1.580 27 residues pruned to eliminate duplicates Q: 16 32.605 2.328 0.549 0.932 0.933 0.400 CA 1.747 16 residues pruned to eliminate duplicates R: 8 11.428 2.091 0.378 0.738 1.000 0.429 CB 1.211 S: 16 46.222 2.439 0.901 0.933 1.000 0.867 CA 1.797 16 residues pruned to eliminate duplicates T: 15 53.202 2.507 1.093 0.939 1.000 0.357 CA 1.884 16 residues pruned to eliminate duplicates U: 7 7.682 2.150 0.365 0.593 0.833 0.500 CB 1.173 7 residues pruned to eliminate duplicates V: 15 21.138 2.089 0.953 0.581 0.857 0.714 CB 1.495 15 residues pruned to eliminate duplicates W: 24 28.645 2.305 0.699 0.451 0.957 0.739 CB 1.677 24 residues pruned to eliminate duplicates X: 27 27.696 2.207 0.736 0.418 0.962 0.654 CB 1.606 27 residues pruned to eliminate duplicates Y: 12 15.233 1.919 0.499 0.866 1.000 0.909 CB 1.169 Z: 27 28.639 2.223 0.812 0.404 0.962 0.577 CB 1.605 27 residues pruned to eliminate duplicates Z: 27 23.622 2.208 0.691 0.425 0.846 0.692 CB 1.585 27 residues pruned to eliminate duplicates Z: 16 23.915 2.026 0.866 0.625 1.000 0.600 CB 1.452 16 residues pruned to eliminate duplicates Z: 33 19.660 2.044 0.659 0.440 0.781 0.531 CB 1.396 Z: 6 10.929 1.981 0.452 0.739 1.000 0.600 CB 1.371 Z: 16 50.022 2.432 1.033 0.940 1.000 0.333 CA 1.813 16 residues pruned to eliminate duplicates Z: 23 19.817 2.032 0.626 0.629 0.818 0.591 CB 1.385 11 residues pruned to eliminate duplicates Z: 9 22.457 2.328 0.473 0.916 1.000 0.625 CB 1.636 10 residues pruned to eliminate duplicates Z: 16 47.052 2.403 1.120 0.939 0.933 0.400 CB 1.776 16 residues pruned to eliminate duplicates Z: 12 11.061 1.870 0.368 0.827 1.000 0.727 CB 0.982 12 residues pruned to eliminate duplicates Z: 35 24.687 2.053 0.640 0.491 0.941 0.588 CB 1.348 33 residues pruned to eliminate duplicates Z: 10 21.538 2.152 0.438 0.919 1.000 1.000 CA 1.636 10 residues pruned to eliminate duplicates Z: 24 17.791 2.002 0.523 0.523 0.870 0.435 CB 1.368 24 residues pruned to eliminate duplicates Z: 6 6.861 1.928 0.360 0.680 0.800 0.400 N 1.240 6 residues pruned to eliminate duplicates Z: 14 21.642 2.123 0.718 0.552 1.000 0.615 CB 1.565 14 residues pruned to eliminate duplicates Z: 11 19.739 2.014 0.762 0.851 1.000 0.800 CB 1.302 11 residues pruned to eliminate duplicates Z: 23 12.027 1.879 0.360 0.334 0.864 0.409 CB 1.392 23 residues pruned to eliminate duplicates Z: 35 23.125 1.932 0.695 0.571 0.912 0.647 CB 1.240 29 residues pruned to eliminate duplicates Z: 12 18.888 1.932 0.822 0.856 1.000 0.727 CB 1.193 12 residues pruned to eliminate duplicates Z: 7 3.971 1.862 0.119 0.726 0.667 0.500 CB 0.952 7 residues pruned to eliminate duplicates Z: 6 6.795 1.678 0.361 0.811 1.000 0.800 CA 1.016 6 residues pruned to eliminate duplicates Z: 7 9.238 2.071 0.514 0.709 0.833 0.500 CB 1.193 7 residues pruned to eliminate duplicates Z: 72 49.939 2.280 0.689 0.559 0.930 0.606 CB 1.564 58 residues pruned to eliminate duplicates Z: 9 19.615 2.108 0.946 0.708 1.000 0.750 CA 1.399 9 residues pruned to eliminate duplicates Z: 37 26.132 1.982 0.662 0.587 0.917 0.556 CB 1.327 35 residues pruned to eliminate duplicates Z: 16 46.378 2.373 1.243 0.871 0.933 0.400 CA 1.757 16 residues pruned to eliminate duplicates Z: 11 13.807 1.997 0.353 0.871 1.000 0.900 CB 1.179 11 residues pruned to eliminate duplicates Z: 27 22.306 2.135 0.623 0.409 0.885 0.500 CB 1.570 27 residues pruned to eliminate duplicates Z: 12 21.357 1.994 0.639 0.943 1.000 0.909 CB 1.366 12 residues pruned to eliminate duplicates Z: 26 27.127 2.266 0.671 0.410 1.000 0.560 CB 1.574 26 residues pruned to eliminate duplicates Z: 78 51.867 2.288 0.675 0.546 0.935 0.623 CB 1.577 78 residues pruned to eliminate duplicates Z: 6 7.325 1.685 0.856 0.781 0.800 0.800 CA 1.022 Z: 14 22.268 2.039 0.811 0.581 1.000 0.769 CB 1.547 14 residues pruned to eliminate duplicates Z: 11 15.655 2.250 0.570 0.404 1.000 0.600 CB 1.551 11 residues pruned to eliminate duplicates Z: 13 20.049 1.898 0.503 0.937 1.000 0.833 CB 1.412 13 residues pruned to eliminate duplicates Z: 12 17.229 1.905 0.315 0.918 1.000 0.909 CB 1.462 12 residues pruned to eliminate duplicates Z: 8 10.512 2.053 0.163 0.565 1.000 0.571 CB 1.563 8 residues pruned to eliminate duplicates Z: 10 16.626 2.129 0.372 0.894 1.000 1.000 CB 1.362 10 residues pruned to eliminate duplicates Z: 35 26.738 2.059 0.768 0.490 0.912 0.647 CB 1.396 35 residues pruned to eliminate duplicates Z: 79 47.376 2.222 0.648 0.536 0.923 0.551 CB 1.532 79 residues pruned to eliminate duplicates Z: 18 24.888 2.014 1.081 0.615 0.882 0.765 CB 1.464 18 residues pruned to eliminate duplicates Z: 47 21.918 1.928 0.684 0.468 0.848 0.674 CB 1.213 47 residues pruned to eliminate duplicates Z: 23 11.803 1.718 0.536 0.499 0.773 0.409 CA 1.235 23 residues pruned to eliminate duplicates Z: 52 40.970 2.250 0.704 0.620 0.843 0.529 CB 1.585 52 residues pruned to eliminate duplicates Z: 16 38.685 2.370 0.668 0.922 1.000 0.867 CA 1.776 16 residues pruned to eliminate duplicates Z: 16 12.842 1.906 0.380 0.435 0.933 0.467 CB 1.444 16 residues pruned to eliminate duplicates Z: 12 18.135 1.932 0.366 0.934 1.000 1.000 CA 1.445 12 residues pruned to eliminate duplicates Z: 6 2.225 1.564 0.289 0.478 0.800 0.600 CB 0.631 Z: 7 5.579 1.599 0.315 0.764 1.000 1.000 CB 0.857 7 residues pruned to eliminate duplicates Z: 14 17.173 1.814 0.349 0.912 1.000 1.000 CA 1.378 14 residues pruned to eliminate duplicates Z: 13 17.783 1.899 0.342 0.911 1.000 0.667 CA 1.427 13 residues pruned to eliminate duplicates Z: 11 16.238 1.989 0.416 0.817 1.000 0.700 CB 1.384 11 residues pruned to eliminate duplicates Z: 14 20.895 1.767 0.726 0.874 1.000 1.000 CA 1.382 14 residues pruned to eliminate duplicates Z: 13 19.258 1.876 0.494 0.924 1.000 0.917 CB 1.394 13 residues pruned to eliminate duplicates Z: 30 24.732 2.215 0.660 0.364 0.931 0.621 CB 1.553 30 residues pruned to eliminate duplicates Z: 8 3.851 1.787 -0.117 0.425 0.857 0.571 CB 1.164 8 residues pruned to eliminate duplicates Z: 8 6.451 1.931 0.224 0.388 1.000 0.714 CB 1.162 8 residues pruned to eliminate duplicates Z: 52 40.040 2.157 0.610 0.555 1.000 0.529 CB 1.530 52 residues pruned to eliminate duplicates Z: 35 23.478 2.038 0.652 0.496 0.882 0.647 CB 1.361 35 residues pruned to eliminate duplicates Z: 11 11.878 1.628 0.500 0.858 0.900 0.600 CA 1.259 11 residues pruned to eliminate duplicates Z: 32 42.584 2.361 0.744 0.664 0.935 0.548 CB 1.705 32 residues pruned to eliminate duplicates Z: 20 13.408 2.032 0.457 0.339 0.895 0.526 CB 1.384 20 residues pruned to eliminate duplicates Z: 8 2.754 1.755 -0.043 0.436 0.857 0.714 CB 0.773 Z: 10 23.082 1.905 1.250 0.789 0.889 0.889 CA 1.566 10 residues pruned to eliminate duplicates Z: 12 20.386 1.901 0.705 0.905 1.000 0.364 CB 1.350 12 residues pruned to eliminate duplicates Z: 20 12.960 1.953 0.551 0.401 0.842 0.579 CB 1.294 20 residues pruned to eliminate duplicates Z: 17 12.910 2.045 0.362 0.469 0.875 0.562 CB 1.367 17 residues pruned to eliminate duplicates Z: 27 22.488 2.196 0.622 0.417 0.885 0.577 CB 1.527 27 residues pruned to eliminate duplicates Z: 27 30.616 2.198 0.831 0.504 0.962 0.692 CB 1.544 27 residues pruned to eliminate duplicates Z: 6 2.950 1.589 0.236 0.443 0.800 0.400 CB 0.891 Z: 9 11.344 2.243 0.005 0.885 0.875 0.875 CB 1.469 9 residues pruned to eliminate duplicates Z: 44 30.146 2.058 0.701 0.518 0.907 0.605 CB 1.422 44 residues pruned to eliminate duplicates Z: 24 20.412 2.081 0.661 0.434 0.913 0.609 CB 1.445 24 residues pruned to eliminate duplicates Z: 15 22.806 2.095 0.821 0.557 1.000 0.786 CB 1.513 15 residues pruned to eliminate duplicates Z: 15 15.508 1.989 0.700 0.570 0.929 0.571 CB 1.234 15 residues pruned to eliminate duplicates Z: 6 4.015 1.365 0.095 0.672 1.000 0.800 CA 1.025 6 residues pruned to eliminate duplicates Z: 17 20.950 2.070 0.650 0.542 1.000 0.562 CB 1.471 17 residues pruned to eliminate duplicates Z: 52 41.453 2.257 0.673 0.632 0.902 0.588 CB 1.506 52 residues pruned to eliminate duplicates Z: 13 15.537 1.896 0.382 0.865 0.917 0.750 CA 1.369 13 residues pruned to eliminate duplicates Z: 14 15.716 2.036 0.647 0.503 0.923 0.538 CB 1.403 14 residues pruned to eliminate duplicates Z: 14 11.784 1.767 0.753 0.465 0.846 0.462 CB 1.292 14 residues pruned to eliminate duplicates Z: 35 22.550 2.006 0.741 0.436 0.853 0.500 CB 1.387 35 residues pruned to eliminate duplicates Z: 15 21.396 2.261 0.792 0.527 0.857 0.714 CB 1.603 15 residues pruned to eliminate duplicates Z: 23 21.896 2.163 0.640 0.460 0.864 0.682 CB 1.588 23 residues pruned to eliminate duplicates Z: 28 35.180 2.224 0.717 0.591 0.963 0.556 CB 1.688 28 residues pruned to eliminate duplicates Z: 34 25.574 2.058 0.659 0.548 0.909 0.636 CB 1.369 34 residues pruned to eliminate duplicates Z: 12 13.871 1.812 0.456 0.738 1.000 0.545 CB 1.281 12 residues pruned to eliminate duplicates Z: 14 13.389 2.054 0.547 0.583 0.923 0.769 CB 1.169 14 residues pruned to eliminate duplicates Z: 25 17.749 1.916 0.577 0.548 0.833 0.542 CB 1.373 25 residues pruned to eliminate duplicates Z: 7 5.992 1.749 0.537 0.244 0.833 0.500 N 1.468 7 residues pruned to eliminate duplicates Z: 11 17.133 2.018 0.375 0.865 1.000 0.800 CB 1.431 11 residues pruned to eliminate duplicates Z: 9 12.825 2.070 0.486 0.776 0.875 0.375 CB 1.319 9 residues pruned to eliminate duplicates Z: 8 21.663 2.214 1.176 0.731 0.857 0.857 CB 1.610 8 residues pruned to eliminate duplicates Z: 13 18.178 1.830 0.863 0.868 1.000 0.833 CB 1.125 13 residues pruned to eliminate duplicates Z: 34 23.677 2.070 0.581 0.453 0.848 0.515 CB 1.558 34 residues pruned to eliminate duplicates Z: 20 12.736 1.973 0.576 0.432 0.789 0.474 CB 1.276 20 residues pruned to eliminate duplicates Z: 9 7.616 2.028 0.211 0.300 1.000 0.625 CA 1.370 5 residues pruned to eliminate duplicates Z: 26 21.078 2.210 0.641 0.404 0.840 0.600 CB 1.532 26 residues pruned to eliminate duplicates Z: 78 52.462 2.258 0.628 0.572 0.935 0.649 CB 1.623 81 residues pruned to eliminate duplicates Z: 12 17.820 1.930 0.662 0.839 1.000 0.818 CB 1.251 12 residues pruned to eliminate duplicates Z: 6 3.810 1.459 0.522 0.520 0.800 0.400 C 0.940 Z: 17 11.566 1.801 0.599 0.532 0.938 0.375 CB 1.037 17 residues pruned to eliminate duplicates Z: 42 29.792 2.152 0.571 0.525 0.902 0.634 CB 1.488 42 residues pruned to eliminate duplicates Z: 9 20.864 2.113 1.085 0.523 1.000 0.750 CA 1.637 9 residues pruned to eliminate duplicates Z: 36 23.132 1.976 0.658 0.496 0.886 0.571 CB 1.352 36 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 7.054 1.755 0.417 0.832 0.800 0.800 CB 1.190 6 residues pruned to eliminate duplicates Z: 19 19.741 1.974 0.595 0.582 1.000 0.389 CB 1.366 19 residues pruned to eliminate duplicates Z: 19 13.616 1.931 0.568 0.513 0.778 0.500 CB 1.345 19 residues pruned to eliminate duplicates Z: 20 17.334 1.894 0.641 0.547 0.895 0.579 CB 1.366 20 residues pruned to eliminate duplicates Z: 41 22.559 1.963 0.736 0.421 0.825 0.450 CB 1.377 41 residues pruned to eliminate duplicates Z: 10 11.856 1.774 0.707 0.597 1.000 0.778 CA 1.190 10 residues pruned to eliminate duplicates Z: 8 10.457 2.156 0.559 0.533 0.857 0.429 CA 1.328 8 residues pruned to eliminate duplicates Z: 40 22.454 1.994 0.625 0.469 0.846 0.538 CB 1.354 40 residues pruned to eliminate duplicates Z: 6 12.057 2.046 0.572 0.676 1.000 0.600 CA 1.426 6 residues pruned to eliminate duplicates Z: 18 19.557 2.056 0.649 0.553 0.941 0.588 CB 1.412 18 residues pruned to eliminate duplicates Z: 32 17.248 2.015 0.507 0.431 0.839 0.452 CB 1.306 32 residues pruned to eliminate duplicates Z: 19 14.545 1.916 0.661 0.457 0.833 0.500 CB 1.350 19 residues pruned to eliminate duplicates Z: 18 19.428 2.049 0.697 0.509 0.941 0.647 CB 1.426 18 residues pruned to eliminate duplicates Z: 18 21.812 2.056 0.633 0.580 1.000 0.412 CB 1.459 18 residues pruned to eliminate duplicates Z: 20 15.276 1.973 0.567 0.439 0.947 0.421 CB 1.273 20 residues pruned to eliminate duplicates Z: 40 25.823 2.019 0.568 0.541 0.872 0.513 CB 1.440 40 residues pruned to eliminate duplicates Z: 39 27.124 2.028 0.651 0.567 0.868 0.500 CB 1.418 40 residues pruned to eliminate duplicates Z: 6 10.479 2.026 0.800 0.494 0.800 0.400 CB 1.616 6 residues pruned to eliminate duplicates Z: 24 21.324 1.969 0.625 0.644 0.913 0.435 CB 1.330 24 residues pruned to eliminate duplicates Z: 40 24.986 1.930 0.747 0.576 0.923 0.538 CB 1.195 40 residues pruned to eliminate duplicates Z: 22 16.007 1.857 0.752 0.488 0.857 0.619 CB 1.268 22 residues pruned to eliminate duplicates Z: 39 25.526 1.983 0.628 0.574 0.868 0.474 CB 1.376 39 residues pruned to eliminate duplicates Z: 24 24.432 1.993 0.644 0.625 0.957 0.696 CB 1.444 24 residues pruned to eliminate duplicates Z: 12 16.688 1.953 0.677 0.741 0.909 0.636 CB 1.362 12 residues pruned to eliminate duplicates Z: 13 11.097 1.680 0.651 0.671 0.833 0.583 CB 1.183 13 residues pruned to eliminate duplicates Z: 39 26.224 1.950 0.701 0.556 0.947 0.500 CB 1.283 39 residues pruned to eliminate duplicates Z: 23 24.103 2.036 0.708 0.635 0.955 0.864 CB 1.364 23 residues pruned to eliminate duplicates Z: 22 23.769 2.062 0.635 0.642 0.952 0.762 CB 1.415 22 residues pruned to eliminate duplicates Z: 24 23.777 2.005 0.774 0.599 0.913 0.696 CB 1.389 24 residues pruned to eliminate duplicates Z: 11 20.760 2.046 0.823 0.865 1.000 0.900 CB 1.290 11 residues pruned to eliminate duplicates Z: 12 18.162 1.898 0.902 0.798 0.909 0.727 CB 1.285 12 residues pruned to eliminate duplicates Z: 12 16.199 1.939 0.576 0.768 1.000 0.727 CB 1.261 12 residues pruned to eliminate duplicates Z: 12 21.380 1.946 0.864 0.882 1.000 0.909 CB 1.286 11 residues pruned to eliminate duplicates Z: 18 40.644 2.354 0.851 0.765 1.000 0.647 CA 1.789 18 residues pruned to eliminate duplicates Z: 79 46.618 2.262 0.613 0.529 0.897 0.615 CB 1.566 79 residues pruned to eliminate duplicates Z: 55 46.212 2.226 0.728 0.616 0.907 0.593 CB 1.615 55 residues pruned to eliminate duplicates Z: 54 42.476 2.222 0.661 0.610 0.906 0.642 CB 1.573 54 residues pruned to eliminate duplicates Z: 51 44.915 2.293 0.690 0.634 0.900 0.600 CB 1.607 51 residues pruned to eliminate duplicates Z: 54 42.114 2.216 0.667 0.607 0.925 0.604 CB 1.530 54 residues pruned to eliminate duplicates Z: 52 43.444 2.283 0.604 0.645 0.922 0.647 CB 1.575 52 residues pruned to eliminate duplicates Z: 79 48.422 2.262 0.638 0.533 0.923 0.487 CB 1.553 79 residues pruned to eliminate duplicates Z: 50 40.114 2.238 0.716 0.618 0.918 0.469 CB 1.453 50 residues pruned to eliminate duplicates Z: 59 39.695 2.200 0.688 0.566 0.897 0.500 CB 1.468 59 residues pruned to eliminate duplicates Z: 49 41.472 2.222 0.639 0.671 0.917 0.521 CB 1.532 49 residues pruned to eliminate duplicates Z: 53 47.987 2.286 0.734 0.635 0.942 0.538 CB 1.570 53 residues pruned to eliminate duplicates Z: 52 45.455 2.282 0.696 0.630 0.922 0.549 CB 1.580 52 residues pruned to eliminate duplicates Z: 49 45.402 2.292 0.680 0.662 0.938 0.542 CB 1.562 49 residues pruned to eliminate duplicates Z: 51 44.492 2.286 0.711 0.631 0.920 0.540 CB 1.546 51 residues pruned to eliminate duplicates Z: 49 42.004 2.278 0.699 0.641 0.896 0.583 CB 1.532 49 residues pruned to eliminate duplicates Z: 54 43.643 2.224 0.788 0.608 0.906 0.585 CB 1.502 54 residues pruned to eliminate duplicates Z: 64 42.781 2.204 0.649 0.556 0.921 0.587 CB 1.525 64 residues pruned to eliminate duplicates Z: 52 41.859 2.263 0.663 0.623 0.902 0.608 CB 1.537 52 residues pruned to eliminate duplicates Z: 79 48.289 2.278 0.661 0.529 0.897 0.603 CB 1.564 79 residues pruned to eliminate duplicates Z: 51 44.372 2.286 0.695 0.645 0.900 0.660 CB 1.571 51 residues pruned to eliminate duplicates Z: 53 41.587 2.260 0.627 0.618 0.904 0.635 CB 1.552 53 residues pruned to eliminate duplicates Z: 56 40.182 2.146 0.543 0.601 0.945 0.545 CB 1.572 56 residues pruned to eliminate duplicates Z: 52 44.220 2.284 0.713 0.624 0.902 0.667 CB 1.562 52 residues pruned to eliminate duplicates Z: 53 39.898 2.253 0.648 0.612 0.885 0.596 CB 1.516 53 residues pruned to eliminate duplicates Z: 52 39.513 2.250 0.639 0.603 0.882 0.608 CB 1.542 52 residues pruned to eliminate duplicates Z: 51 43.748 2.288 0.675 0.632 0.920 0.480 CB 1.550 51 residues pruned to eliminate duplicates Z: 24 24.721 2.167 0.664 0.604 0.913 0.739 CB 1.418 24 residues pruned to eliminate duplicates Z: 29 26.240 2.183 0.373 0.683 0.964 0.714 CB 1.451 29 residues pruned to eliminate duplicates Z: 48 45.227 2.294 0.664 0.674 0.936 0.660 CB 1.573 48 residues pruned to eliminate duplicates Z: 52 39.721 2.211 0.629 0.618 0.902 0.569 CB 1.531 52 residues pruned to eliminate duplicates Z: 53 41.374 2.258 0.656 0.595 0.904 0.538 CB 1.550 53 residues pruned to eliminate duplicates Z: 49 43.332 2.265 0.663 0.650 0.917 0.646 CB 1.575 46 residues pruned to eliminate duplicates Z: 21 24.092 2.026 0.579 0.724 1.000 0.800 CB 1.376 21 residues pruned to eliminate duplicates Z: 53 46.980 2.255 0.688 0.635 0.962 0.712 CB 1.567 53 residues pruned to eliminate duplicates Z: 13 19.485 1.904 0.467 0.909 1.000 1.000 CA 1.430 13 residues pruned to eliminate duplicates Z: 53 44.279 2.265 0.692 0.619 0.923 0.635 CB 1.550 53 residues pruned to eliminate duplicates Z: 24 19.377 2.015 0.571 0.574 0.826 0.522 CB 1.438 24 residues pruned to eliminate duplicates Z: 64 42.845 2.290 0.588 0.557 0.873 0.603 CB 1.607 64 residues pruned to eliminate duplicates Z: 48 46.740 2.298 0.719 0.653 0.957 0.617 CB 1.564 48 residues pruned to eliminate duplicates Z: 54 44.082 2.262 0.674 0.605 0.925 0.623 CB 1.566 54 residues pruned to eliminate duplicates Z: 52 45.912 2.284 0.708 0.640 0.922 0.725 CB 1.569 52 residues pruned to eliminate duplicates Z: 51 37.233 2.182 0.647 0.569 0.940 0.680 CB 1.458 51 residues pruned to eliminate duplicates Z: 34 28.813 2.192 0.510 0.625 0.939 0.636 CB 1.435 34 residues pruned to eliminate duplicates Z: 55 45.400 2.226 0.701 0.612 0.944 0.593 CB 1.553 54 residues pruned to eliminate duplicates Z: 15 19.316 1.933 0.634 0.733 0.929 0.714 CA 1.427 15 residues pruned to eliminate duplicates Z: 53 44.760 2.269 0.738 0.622 0.904 0.538 CB 1.552 53 residues pruned to eliminate duplicates Z: 78 50.492 2.281 0.650 0.525 0.948 0.597 CB 1.574 79 residues pruned to eliminate duplicates Z: 6 6.071 1.808 0.393 0.410 1.000 0.600 C 1.184 6 residues pruned to eliminate duplicates Z: 80 47.833 2.189 0.642 0.565 0.899 0.582 CB 1.564 80 residues pruned to eliminate duplicates Z: 28 22.949 2.180 0.732 0.327 0.889 0.556 CB 1.592 28 residues pruned to eliminate duplicates Z: 26 22.391 2.289 0.461 0.361 0.920 0.640 CB 1.691 26 residues pruned to eliminate duplicates Z: 77 51.677 2.306 0.646 0.550 0.921 0.671 CB 1.614 77 residues pruned to eliminate duplicates Z: 27 20.121 2.213 0.536 0.333 0.923 0.577 CB 1.509 27 residues pruned to eliminate duplicates Z: 27 23.506 2.254 0.641 0.340 0.962 0.538 CB 1.543 27 residues pruned to eliminate duplicates Z: 27 24.945 2.221 0.664 0.378 0.923 0.615 CB 1.634 27 residues pruned to eliminate duplicates Z: 79 51.792 2.268 0.669 0.553 0.936 0.628 CB 1.572 79 residues pruned to eliminate duplicates Z: 20 15.435 2.147 0.607 0.401 0.789 0.579 CB 1.442 20 residues pruned to eliminate duplicates Z: 27 23.681 2.215 0.666 0.412 0.885 0.500 CB 1.559 27 residues pruned to eliminate duplicates Z: 79 49.187 2.271 0.643 0.547 0.923 0.641 CB 1.544 79 residues pruned to eliminate duplicates Z: 78 53.453 2.292 0.702 0.551 0.922 0.558 CB 1.612 78 residues pruned to eliminate duplicates Z: 28 25.332 2.166 0.726 0.391 0.926 0.593 CB 1.581 28 residues pruned to eliminate duplicates Z: 27 28.624 2.249 0.870 0.427 0.962 0.577 CB 1.497 27 residues pruned to eliminate duplicates Z: 20 19.525 2.190 0.634 0.376 0.947 0.632 CB 1.508 20 residues pruned to eliminate duplicates Z: 27 25.898 2.227 0.710 0.427 0.885 0.654 CB 1.627 27 residues pruned to eliminate duplicates Z: 27 26.035 2.245 0.654 0.403 0.923 0.615 CB 1.650 27 residues pruned to eliminate duplicates Z: 27 26.566 2.229 0.653 0.416 0.923 0.577 CB 1.671 27 residues pruned to eliminate duplicates Z: 27 25.030 2.253 0.591 0.414 0.923 0.615 CB 1.623 27 residues pruned to eliminate duplicates Z: 27 29.347 2.214 0.825 0.445 0.923 0.615 CB 1.634 27 residues pruned to eliminate duplicates Z: 35 25.791 2.084 0.668 0.448 0.912 0.588 CB 1.472 34 residues pruned to eliminate duplicates Z: 6 5.487 1.803 0.964 0.290 0.600 0.200 CA 1.461 6 residues pruned to eliminate duplicates Z: 14 25.971 2.157 1.109 0.512 1.000 0.615 CB 1.565 14 residues pruned to eliminate duplicates Z: 15 24.417 2.092 1.096 0.562 1.000 0.714 CB 1.402 15 residues pruned to eliminate duplicates Z: 10 20.218 2.009 1.235 0.618 0.889 0.667 CA 1.510 10 residues pruned to eliminate duplicates Z: 14 24.767 2.146 0.824 0.600 0.923 0.846 CB 1.727 14 residues pruned to eliminate duplicates Z: 10 22.568 2.035 1.112 0.689 0.889 0.889 CA 1.656 10 residues pruned to eliminate duplicates Z: 46 30.464 2.055 0.788 0.493 0.911 0.600 CB 1.365 46 residues pruned to eliminate duplicates Z: 51 31.897 2.049 0.663 0.519 0.920 0.660 CB 1.412 51 residues pruned to eliminate duplicates Z: 50 29.996 2.003 0.852 0.477 0.898 0.633 CB 1.317 50 residues pruned to eliminate duplicates Z: 66 36.477 2.085 0.672 0.434 0.923 0.538 CB 1.505 66 residues pruned to eliminate duplicates Z: 31 21.275 2.057 0.645 0.469 0.900 0.533 CB 1.316 31 residues pruned to eliminate duplicates Z: 34 20.111 1.982 0.641 0.448 0.879 0.576 CB 1.291 34 residues pruned to eliminate duplicates Z: 38 22.666 2.022 0.597 0.459 0.892 0.486 CB 1.348 38 residues pruned to eliminate duplicates Z: 26 21.533 2.012 0.735 0.477 0.880 0.600 CB 1.435 26 residues pruned to eliminate duplicates Z: 35 26.287 2.058 0.746 0.496 0.912 0.559 CB 1.381 35 residues pruned to eliminate duplicates Z: 36 23.763 2.043 0.668 0.476 0.857 0.600 CB 1.408 36 residues pruned to eliminate duplicates Z: 50 32.571 2.065 0.757 0.522 0.878 0.612 CB 1.430 50 residues pruned to eliminate duplicates Z: 36 22.294 2.030 0.513 0.477 0.886 0.486 CB 1.418 36 residues pruned to eliminate duplicates Z: 33 21.815 2.028 0.669 0.461 0.875 0.469 CB 1.355 33 residues pruned to eliminate duplicates Z: 37 22.826 1.993 0.661 0.477 0.861 0.528 CB 1.366 37 residues pruned to eliminate duplicates Z: 36 25.790 2.050 0.703 0.486 0.886 0.600 CB 1.429 36 residues pruned to eliminate duplicates Z: 29 22.452 2.109 0.604 0.453 0.893 0.607 CB 1.473 29 residues pruned to eliminate duplicates Z: 35 26.252 2.066 0.730 0.490 0.882 0.588 CB 1.442 35 residues pruned to eliminate duplicates Z: 36 25.429 2.023 0.739 0.484 0.886 0.571 CB 1.402 36 residues pruned to eliminate duplicates Z: 6 7.090 2.038 0.189 0.446 1.000 0.400 CB 1.383 6 residues pruned to eliminate duplicates Z: 23 18.971 2.026 0.750 0.450 0.864 0.455 CB 1.390 23 residues pruned to eliminate duplicates Z: 24 17.423 2.028 0.691 0.429 0.826 0.478 CB 1.381 24 residues pruned to eliminate duplicates Z: 25 16.177 1.964 0.786 0.422 0.750 0.500 CB 1.362 25 residues pruned to eliminate duplicates Z: 68 39.109 2.100 0.841 0.453 0.881 0.642 CB 1.473 68 residues pruned to eliminate duplicates Z: 24 18.286 2.028 0.554 0.477 0.870 0.609 CB 1.424 24 residues pruned to eliminate duplicates Z: 34 28.211 2.078 0.865 0.500 0.879 0.576 CB 1.443 35 residues pruned to eliminate duplicates Z: 8 7.490 1.823 0.579 0.505 1.000 0.429 CB 0.979 8 residues pruned to eliminate duplicates Z: 33 21.829 1.981 0.634 0.475 0.906 0.562 CB 1.349 33 residues pruned to eliminate duplicates Z: 36 23.941 2.003 0.768 0.473 0.857 0.657 CB 1.371 36 residues pruned to eliminate duplicates Z: 8 6.259 1.783 0.848 0.373 0.714 0.429 CB 1.151 8 residues pruned to eliminate duplicates Z: 36 23.237 2.015 0.702 0.482 0.857 0.600 CB 1.360 36 residues pruned to eliminate duplicates Z: 24 17.930 2.033 0.611 0.463 0.870 0.609 CB 1.363 23 residues pruned to eliminate duplicates Z: 6 5.979 1.610 0.395 0.719 0.800 0.800 CB 1.221 6 residues pruned to eliminate duplicates 167 residues left after pruning, divided into chains as follows: A: 38 B: 129 CC for partial structure against native data = 39.32 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.423, Connect. = 0.758 for dens.mod. cycle 1 = 0.300, Contrast = 0.486, Connect. = 0.782 for dens.mod. cycle 2 = 0.300, Contrast = 0.591, Connect. = 0.808 for dens.mod. cycle 3 = 0.300, Contrast = 0.606, Connect. = 0.810 for dens.mod. cycle 4 = 0.300, Contrast = 0.624, Connect. = 0.812 for dens.mod. cycle 5 = 0.300, Contrast = 0.635, Connect. = 0.814 for dens.mod. cycle 6 = 0.300, Contrast = 0.646, Connect. = 0.815 for dens.mod. cycle 7 = 0.300, Contrast = 0.652, Connect. = 0.816 for dens.mod. cycle 8 = 0.300, Contrast = 0.659, Connect. = 0.817 for dens.mod. cycle 9 = 0.300, Contrast = 0.663, Connect. = 0.818 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.86 - 3.04 - 2.65 - 2.40 - 2.22 - 2.09 - 1.98 - 1.89 - 1.82 - 1.76 0.700 0.705 0.704 0.660 0.711 0.718 0.703 0.699 0.666 0.635 0.849 0.851 0.854 0.794 0.846 0.846 0.835 0.828 0.783 0.737 N 1986 1993 1969 1999 2037 1940 2050 2067 1882 1876 Estimated mean FOM = 0.691 Pseudo-free CC = 71.37 % Best trace (cycle 3 with CC 39.99%) was saved as ./2i9w-1.8-parrot-noncs/2i9w-1.8-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 1.6 - FFTs and peak-searches 7.8 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 435.2 - Tripeptide search 2481.8 - Chain tracing 0.0 - NCS analysis 4.9 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 22:16:11 Total time: 2931.86 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 49.07 Used memory is bytes: 5523400