++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:19:23 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: ./1vr8-1.8-parrot-noncs/1vr8-1.8-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vr8-1.8-parrot-noncs/1vr8-1.8-parrot-noncs.ins Phases from ./1vr8-1.8-parrot-noncs/1vr8-1.8-parrot-noncs.phi Native data from ./1vr8-1.8-parrot-noncs/1vr8-1.8-parrot-noncs.hkl Listing output to ./1vr8-1.8-parrot-noncs/1vr8-1.8-parrot-noncs.lst Phases output to ./1vr8-1.8-parrot-noncs/1vr8-1.8-parrot-noncs.phs Poly-Ala trace output to ./1vr8-1.8-parrot-noncs/1vr8-1.8-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 32 2 1 Allowed origin shift code: 10 16612 Reflections read from file ./1vr8-1.8-parrot-noncs/1vr8-1.8-parrot-noncs.phi 16612 Reflections read from file ./1vr8-1.8-parrot-noncs/1vr8-1.8-parrot-noncs.hkl 16612 Unique data, highest resolution = 1.751 Angstroms Anisotropic scaling: intensities multiplied by 0.000247h^2 +0.000247k^2 -0.000114l^2 +0.000000kl +0.000000hl +0.000247hk 9 Reflections with d > 1.951 and 0 in range 1.951 > d > 1.751 added Density sharpening factor set to 1.12 Fourier grid = 128 x 128 x 25 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.733 = 0.300, Contrast = 0.199, Connect. = 0.589 for dens.mod. cycle 1 = 0.300, Contrast = 0.439, Connect. = 0.681 for dens.mod. cycle 2 = 0.300, Contrast = 0.649, Connect. = 0.762 for dens.mod. cycle 3 = 0.300, Contrast = 0.707, Connect. = 0.781 for dens.mod. cycle 4 = 0.300, Contrast = 0.726, Connect. = 0.789 for dens.mod. cycle 5 = 0.300, Contrast = 0.734, Connect. = 0.794 for dens.mod. cycle 6 = 0.300, Contrast = 0.738, Connect. = 0.796 for dens.mod. cycle 7 = 0.300, Contrast = 0.740, Connect. = 0.798 for dens.mod. cycle 8 = 0.300, Contrast = 0.740, Connect. = 0.799 for dens.mod. cycle 9 = 0.300, Contrast = 0.741, Connect. = 0.799 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 782 peaks > 0.5 sigma used to seed fragment search Space for about 186 unique residues taking solvent into account 173 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 33.336 2.094 1.076 0.675 0.905 0.619 CA 1.574 B: 18 44.634 2.193 1.262 0.889 1.000 0.706 CB 1.571 C: 40 43.074 2.246 0.998 0.625 0.897 0.744 CB 1.521 20 residues pruned to eliminate duplicates D: 43 42.552 2.184 1.034 0.588 0.881 0.810 CB 1.542 43 residues pruned to eliminate duplicates E: 18 42.324 2.184 1.156 0.928 1.000 0.706 CB 1.526 18 residues pruned to eliminate duplicates F: 16 47.220 2.387 1.257 0.932 0.933 0.733 CB 1.694 16 residues pruned to eliminate duplicates G: 17 43.355 2.265 1.245 0.898 1.000 0.875 CB 1.524 17 residues pruned to eliminate duplicates H: 17 44.312 2.284 1.219 0.922 1.000 0.812 CB 1.537 17 residues pruned to eliminate duplicates I: 17 41.354 2.295 0.989 0.936 1.000 0.938 CB 1.577 17 residues pruned to eliminate duplicates J: 21 42.947 2.185 1.216 0.729 0.950 0.750 CB 1.699 21 residues pruned to eliminate duplicates K: 38 39.585 2.149 1.125 0.598 0.892 0.703 CB 1.455 22 residues pruned to eliminate duplicates L: 54 51.519 2.255 1.016 0.614 0.943 0.717 CB 1.482 40 residues pruned to eliminate duplicates M: 10 23.639 2.091 1.696 0.688 0.778 0.778 CB 1.513 10 residues pruned to eliminate duplicates N: 46 38.296 2.125 1.047 0.507 0.911 0.600 CB 1.430 38 residues pruned to eliminate duplicates O: 17 44.729 2.282 1.175 0.938 1.000 0.750 CB 1.566 17 residues pruned to eliminate duplicates P: 22 41.653 2.197 1.178 0.696 1.000 0.571 CB 1.588 22 residues pruned to eliminate duplicates Q: 17 46.963 2.305 1.200 0.952 1.000 0.750 CA 1.594 18 residues pruned to eliminate duplicates R: 11 30.933 2.207 1.173 0.869 1.000 0.600 CA 1.490 S: 40 42.233 2.275 0.990 0.591 0.846 0.641 CB 1.618 38 residues pruned to eliminate duplicates T: 20 30.781 2.193 1.212 0.566 0.895 0.684 CB 1.526 20 residues pruned to eliminate duplicates U: 16 20.390 2.083 1.129 0.460 0.867 0.533 CB 1.427 16 residues pruned to eliminate duplicates V: 47 35.248 2.063 0.973 0.467 0.891 0.609 CB 1.482 47 residues pruned to eliminate duplicates W: 11 27.765 2.249 0.825 0.836 1.000 0.700 CA 1.601 11 residues pruned to eliminate duplicates X: 16 48.603 2.350 1.259 0.951 1.000 0.600 CB 1.629 18 residues pruned to eliminate duplicates Y: 14 21.225 1.916 0.882 0.865 0.846 0.846 CB 1.414 14 residues pruned to eliminate duplicates Z: 39 44.901 2.269 1.014 0.667 0.868 0.816 CB 1.573 39 residues pruned to eliminate duplicates Z: 17 45.014 2.278 1.149 0.939 1.000 0.875 CB 1.597 17 residues pruned to eliminate duplicates Z: 13 20.472 1.998 0.705 0.784 0.917 0.750 CA 1.473 13 residues pruned to eliminate duplicates Z: 11 23.710 2.088 1.013 0.791 0.900 0.700 CA 1.534 11 residues pruned to eliminate duplicates Z: 32 29.548 2.146 0.863 0.424 0.935 0.516 CA 1.536 11 residues pruned to eliminate duplicates Z: 53 55.649 2.304 1.035 0.605 0.962 0.731 CB 1.548 51 residues pruned to eliminate duplicates Z: 11 29.477 2.265 0.985 0.812 1.000 0.700 CA 1.581 11 residues pruned to eliminate duplicates Z: 22 23.005 2.157 0.781 0.431 0.857 0.429 CB 1.637 22 residues pruned to eliminate duplicates Z: 59 46.172 2.202 0.892 0.565 0.914 0.672 CB 1.496 59 residues pruned to eliminate duplicates Z: 11 24.140 2.027 1.302 0.734 0.900 0.700 CA 1.473 11 residues pruned to eliminate duplicates Z: 19 19.216 1.890 0.924 0.504 0.944 0.444 CB 1.314 13 residues pruned to eliminate duplicates Z: 12 22.190 2.098 0.535 0.843 1.000 0.818 CA 1.547 12 residues pruned to eliminate duplicates Z: 10 29.119 2.112 1.006 0.922 1.000 0.778 CA 1.611 10 residues pruned to eliminate duplicates Z: 13 21.913 1.997 0.743 0.815 0.917 0.917 CB 1.507 13 residues pruned to eliminate duplicates Z: 11 30.584 2.232 1.069 0.829 1.000 0.900 CA 1.576 11 residues pruned to eliminate duplicates Z: 10 29.330 2.274 0.892 0.898 1.000 0.556 CA 1.625 10 residues pruned to eliminate duplicates Z: 18 34.287 2.146 0.825 0.878 1.000 0.824 CB 1.540 18 residues pruned to eliminate duplicates Z: 11 29.843 2.232 1.138 0.855 1.000 0.500 CA 1.459 11 residues pruned to eliminate duplicates Z: 17 47.743 2.291 1.265 0.943 1.000 0.875 CB 1.594 17 residues pruned to eliminate duplicates Z: 55 44.407 2.227 0.909 0.556 0.889 0.611 CB 1.515 55 residues pruned to eliminate duplicates Z: 16 51.478 2.371 1.309 0.945 1.000 0.933 CB 1.679 16 residues pruned to eliminate duplicates Z: 13 20.476 1.943 0.800 0.797 0.917 0.750 CB 1.421 13 residues pruned to eliminate duplicates Z: 80 50.561 2.217 0.938 0.573 0.899 0.658 CB 1.373 83 residues pruned to eliminate duplicates Z: 54 52.093 2.275 0.945 0.599 0.943 0.642 CB 1.559 54 residues pruned to eliminate duplicates Z: 17 38.652 2.273 0.861 0.921 1.000 0.812 CA 1.608 17 residues pruned to eliminate duplicates Z: 16 20.021 2.066 1.111 0.516 0.867 0.667 CB 1.346 16 residues pruned to eliminate duplicates Z: 13 18.594 1.984 0.615 0.767 0.917 0.583 CA 1.443 13 residues pruned to eliminate duplicates Z: 39 42.594 2.295 0.952 0.588 0.921 0.658 CB 1.539 39 residues pruned to eliminate duplicates Z: 31 32.334 2.241 0.880 0.453 0.967 0.600 CB 1.521 31 residues pruned to eliminate duplicates Z: 38 52.201 2.343 1.176 0.657 0.919 0.757 CB 1.583 38 residues pruned to eliminate duplicates Z: 7 5.786 1.670 0.783 0.489 0.833 0.500 CB 0.962 Z: 11 26.733 2.240 0.941 0.817 0.900 0.400 CA 1.641 11 residues pruned to eliminate duplicates Z: 11 25.420 2.182 0.883 0.853 0.900 0.700 CA 1.608 11 residues pruned to eliminate duplicates Z: 11 23.306 2.230 0.765 0.846 0.900 0.700 CA 1.546 11 residues pruned to eliminate duplicates Z: 16 54.549 2.408 1.328 0.953 1.000 0.800 CB 1.729 18 residues pruned to eliminate duplicates Z: 8 6.554 1.830 1.063 0.342 0.714 0.571 CA 1.091 15 residues pruned to eliminate duplicates Z: 16 22.194 2.055 1.252 0.490 0.933 0.733 CB 1.340 16 residues pruned to eliminate duplicates Z: 13 24.913 2.010 0.809 0.863 1.000 0.500 CB 1.451 13 residues pruned to eliminate duplicates Z: 53 57.784 2.318 1.060 0.637 0.962 0.827 CB 1.536 51 residues pruned to eliminate duplicates Z: 18 14.588 2.025 0.686 0.306 0.941 0.647 CB 1.366 18 residues pruned to eliminate duplicates Z: 55 55.226 2.227 1.159 0.638 0.926 0.667 CB 1.484 55 residues pruned to eliminate duplicates Z: 17 21.486 2.025 0.825 0.563 1.000 0.562 CB 1.368 17 residues pruned to eliminate duplicates Z: 8 8.884 1.861 0.574 0.392 0.857 0.571 CA 1.499 8 residues pruned to eliminate duplicates Z: 14 22.592 1.912 0.853 0.851 1.000 0.923 CB 1.308 14 residues pruned to eliminate duplicates Z: 37 33.525 2.189 0.825 0.443 0.972 0.583 CB 1.525 83 residues pruned to eliminate duplicates Z: 13 27.480 2.024 1.034 0.867 1.000 0.750 CB 1.410 Z: 11 30.189 2.163 1.167 0.805 1.000 0.800 CA 1.561 11 residues pruned to eliminate duplicates Z: 8 9.539 1.789 1.078 0.447 0.857 0.286 CB 1.195 8 residues pruned to eliminate duplicates Z: 11 11.044 1.930 0.605 0.344 0.900 0.600 CB 1.484 11 residues pruned to eliminate duplicates Z: 26 25.710 2.130 1.016 0.505 0.880 0.600 CB 1.354 Z: 7 8.954 1.766 0.517 0.660 1.000 0.833 CB 1.176 Z: 47 43.807 2.221 0.956 0.608 0.891 0.630 CB 1.505 47 residues pruned to eliminate duplicates Z: 18 41.904 2.235 0.988 0.926 1.000 0.941 CB 1.603 18 residues pruned to eliminate duplicates Z: 7 11.543 1.833 0.658 0.641 1.000 0.833 CB 1.359 7 residues pruned to eliminate duplicates Z: 10 33.540 2.254 1.238 0.811 1.000 0.778 CA 1.691 10 residues pruned to eliminate duplicates Z: 9 3.316 1.427 0.500 0.381 0.625 0.500 CB 0.995 9 residues pruned to eliminate duplicates Z: 13 24.814 1.978 0.897 0.814 1.000 0.583 CA 1.454 12 residues pruned to eliminate duplicates Z: 15 20.230 2.080 0.897 0.549 0.929 0.571 CB 1.407 15 residues pruned to eliminate duplicates Z: 38 32.227 2.234 0.798 0.393 0.946 0.541 CB 1.561 38 residues pruned to eliminate duplicates Z: 55 36.706 2.175 0.853 0.438 0.907 0.648 CB 1.456 89 residues pruned to eliminate duplicates Z: 38 30.428 2.188 0.780 0.407 0.946 0.595 CB 1.497 38 residues pruned to eliminate duplicates Z: 30 25.891 2.125 0.798 0.595 0.862 0.724 CB 1.333 30 residues pruned to eliminate duplicates Z: 39 32.720 2.091 0.945 0.498 0.921 0.579 CB 1.419 39 residues pruned to eliminate duplicates Z: 62 37.839 2.190 0.838 0.457 0.885 0.623 CB 1.420 62 residues pruned to eliminate duplicates Z: 18 18.300 1.968 0.917 0.514 0.882 0.765 CB 1.315 Z: 20 24.245 2.202 1.017 0.388 0.947 0.579 CB 1.489 20 residues pruned to eliminate duplicates Z: 17 17.039 1.960 0.971 0.488 0.875 0.688 CB 1.275 17 residues pruned to eliminate duplicates Z: 13 24.068 2.018 0.931 0.785 0.917 0.500 CA 1.513 14 residues pruned to eliminate duplicates Z: 7 8.513 1.805 0.709 0.557 0.833 0.667 CA 1.279 Z: 21 31.769 2.258 0.970 0.547 1.000 0.650 CB 1.525 21 residues pruned to eliminate duplicates Z: 36 32.643 2.246 0.848 0.459 0.943 0.629 CB 1.471 36 residues pruned to eliminate duplicates Z: 34 36.254 2.250 0.961 0.464 0.970 0.485 CB 1.531 34 residues pruned to eliminate duplicates Z: 9 9.026 1.939 1.125 0.703 0.875 0.750 CB 0.736 Z: 43 34.534 2.223 0.894 0.492 0.881 0.667 CB 1.447 50 residues pruned to eliminate duplicates Z: 7 6.399 1.861 0.888 0.184 0.833 0.500 CB 1.304 7 residues pruned to eliminate duplicates Z: 52 57.439 2.309 1.137 0.645 0.941 0.647 CB 1.513 53 residues pruned to eliminate duplicates Z: 61 41.010 2.165 0.929 0.482 0.867 0.617 CB 1.489 79 residues pruned to eliminate duplicates Z: 9 6.811 1.692 0.551 0.683 0.875 0.625 CB 0.887 10 residues pruned to eliminate duplicates Z: 7 8.615 1.845 0.576 0.435 1.000 0.667 CB 1.294 7 residues pruned to eliminate duplicates Z: 10 7.831 1.499 0.657 0.389 1.000 0.444 CB 1.182 10 residues pruned to eliminate duplicates Z: 22 38.419 2.158 1.138 0.752 0.952 0.810 CB 1.524 20 residues pruned to eliminate duplicates Z: 36 34.173 2.279 0.889 0.424 0.971 0.657 CB 1.495 36 residues pruned to eliminate duplicates Z: 54 53.444 2.267 1.015 0.635 0.981 0.774 CB 1.444 54 residues pruned to eliminate duplicates Z: 31 30.046 2.218 0.912 0.470 0.933 0.600 CB 1.429 31 residues pruned to eliminate duplicates 6 1.573 1.581 -0.350 0.692 0.800 0.800 CB 0.718 ? Z: 8 4.705 1.653 0.179 0.515 0.857 0.714 CB 1.049 Z: 6 12.307 1.852 0.955 0.541 1.000 0.600 CA 1.460 6 residues pruned to eliminate duplicates Z: 13 16.110 1.912 0.614 0.789 1.000 0.417 CB 1.169 13 residues pruned to eliminate duplicates Z: 38 39.136 2.115 1.043 0.620 0.892 0.622 CB 1.490 14 residues pruned to eliminate duplicates Z: 76 45.999 2.150 0.873 0.461 0.920 0.587 CB 1.492 76 residues pruned to eliminate duplicates Z: 19 24.599 2.291 1.086 0.534 0.889 0.667 CB 1.321 19 residues pruned to eliminate duplicates Z: 9 11.150 1.796 0.782 0.541 0.875 0.500 CA 1.352 Z: 34 38.538 2.225 1.029 0.634 0.909 0.818 CB 1.442 34 residues pruned to eliminate duplicates Z: 12 22.297 2.021 1.018 0.646 0.909 0.727 C 1.582 12 residues pruned to eliminate duplicates Z: 9 14.309 2.041 0.997 0.619 1.000 0.875 CB 1.109 9 residues pruned to eliminate duplicates Z: 33 29.002 2.074 0.864 0.478 0.938 0.625 CB 1.447 33 residues pruned to eliminate duplicates Z: 54 49.653 2.275 0.955 0.603 0.943 0.698 CB 1.474 54 residues pruned to eliminate duplicates Z: 13 21.402 1.922 0.785 0.753 1.000 0.333 CA 1.438 13 residues pruned to eliminate duplicates Z: 15 22.661 2.132 1.025 0.528 0.929 0.571 CB 1.469 15 residues pruned to eliminate duplicates Z: 21 25.272 2.075 0.830 0.727 0.900 0.750 CB 1.348 21 residues pruned to eliminate duplicates Z: 15 33.249 2.257 0.761 0.927 1.000 0.929 CB 1.567 15 residues pruned to eliminate duplicates Z: 37 36.228 2.229 1.021 0.451 0.917 0.556 CB 1.537 46 residues pruned to eliminate duplicates Z: 37 35.712 2.278 0.906 0.436 0.944 0.694 CB 1.551 37 residues pruned to eliminate duplicates Z: 22 31.301 2.158 1.015 0.549 0.952 0.762 CB 1.572 22 residues pruned to eliminate duplicates Z: 39 46.608 2.255 1.023 0.635 0.921 0.842 CB 1.585 39 residues pruned to eliminate duplicates Z: 7 3.732 1.602 0.075 0.371 0.833 0.333 N 1.219 Z: 10 9.430 1.864 -0.168 0.724 1.000 0.556 O 1.656 Z: 6 3.233 1.698 0.371 0.381 0.600 0.400 C 1.175 Z: 47 40.559 2.180 0.975 0.557 0.913 0.630 CB 1.439 47 residues pruned to eliminate duplicates Z: 46 50.817 2.292 0.969 0.615 0.978 0.711 CB 1.540 46 residues pruned to eliminate duplicates Z: 37 34.581 2.230 0.918 0.459 0.944 0.639 CB 1.488 37 residues pruned to eliminate duplicates Z: 50 47.863 2.240 1.041 0.569 0.918 0.592 CB 1.523 51 residues pruned to eliminate duplicates Z: 33 41.453 2.268 1.022 0.582 0.906 0.656 CB 1.630 33 residues pruned to eliminate duplicates Z: 9 3.005 1.375 -0.037 0.264 1.000 0.500 C 1.051 4 residues pruned to eliminate duplicates Z: 48 42.005 2.263 0.989 0.555 0.894 0.596 CB 1.444 48 residues pruned to eliminate duplicates Z: 9 9.361 1.762 0.036 0.730 1.000 0.750 CB 1.474 9 residues pruned to eliminate duplicates Z: 9 3.621 1.779 0.410 0.308 0.750 0.500 CB 0.843 9 residues pruned to eliminate duplicates Z: 7 7.372 1.745 0.571 0.684 0.833 0.833 N 1.112 Z: 55 43.780 2.206 1.117 0.572 0.852 0.611 CB 1.396 55 residues pruned to eliminate duplicates Z: 50 49.167 2.240 1.085 0.640 0.898 0.673 CB 1.470 50 residues pruned to eliminate duplicates Z: 8 7.094 1.823 0.387 0.507 0.857 0.571 CB 1.228 Z: 14 13.374 1.864 0.783 0.368 0.923 0.538 CA 1.392 Z: 6 5.351 1.766 -0.127 0.849 1.000 1.000 CB 1.151 Z: 16 23.309 2.004 0.893 0.545 0.933 0.733 CB 1.627 16 residues pruned to eliminate duplicates 133 residues left after pruning, divided into chains as follows: A: 37 B: 87 C: 9 CC for partial structure against native data = 45.33 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.479, Connect. = 0.735 for dens.mod. cycle 1 = 0.300, Contrast = 0.559, Connect. = 0.768 for dens.mod. cycle 2 = 0.300, Contrast = 0.674, Connect. = 0.793 for dens.mod. cycle 3 = 0.300, Contrast = 0.691, Connect. = 0.795 for dens.mod. cycle 4 = 0.300, Contrast = 0.706, Connect. = 0.797 for dens.mod. cycle 5 = 0.300, Contrast = 0.713, Connect. = 0.798 for dens.mod. cycle 6 = 0.300, Contrast = 0.720, Connect. = 0.799 for dens.mod. cycle 7 = 0.300, Contrast = 0.723, Connect. = 0.800 for dens.mod. cycle 8 = 0.300, Contrast = 0.726, Connect. = 0.801 for dens.mod. cycle 9 = 0.300, Contrast = 0.727, Connect. = 0.801 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 830 peaks > 0.5 sigma used to seed fragment search Space for about 186 unique residues taking solvent into account 180 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 35.735 2.144 0.911 0.759 0.955 0.591 CB 1.548 B: 16 56.829 2.438 1.335 0.938 1.000 0.667 CA 1.793 C: 17 50.981 2.383 1.091 0.932 1.000 0.688 CB 1.786 16 residues pruned to eliminate duplicates D: 17 44.456 2.354 1.152 0.912 0.938 0.875 CB 1.657 17 residues pruned to eliminate duplicates E: 18 51.419 2.290 1.210 0.950 1.000 0.882 CB 1.700 17 residues pruned to eliminate duplicates F: 16 33.580 2.294 0.604 0.934 1.000 0.933 CB 1.643 16 residues pruned to eliminate duplicates G: 58 52.088 2.302 0.818 0.596 0.947 0.702 CB 1.588 18 residues pruned to eliminate duplicates H: 38 42.775 2.186 1.076 0.614 0.919 0.622 CB 1.513 23 residues pruned to eliminate duplicates I: 67 46.117 2.253 0.897 0.435 0.924 0.591 CB 1.536 29 residues pruned to eliminate duplicates J: 17 48.915 2.360 1.274 0.912 0.938 0.875 CB 1.721 17 residues pruned to eliminate duplicates K: 23 36.244 2.180 1.033 0.714 0.909 0.682 CB 1.580 23 residues pruned to eliminate duplicates L: 27 27.533 2.149 1.017 0.483 0.846 0.615 CB 1.498 27 residues pruned to eliminate duplicates M: 11 27.315 2.305 0.717 0.837 1.000 0.500 CA 1.634 11 residues pruned to eliminate duplicates N: 16 49.572 2.422 1.087 0.933 1.000 0.733 CB 1.767 18 residues pruned to eliminate duplicates O: 29 43.915 2.313 1.012 0.697 0.964 0.893 CB 1.545 27 residues pruned to eliminate duplicates P: 22 15.349 1.983 0.819 0.338 0.857 0.524 CB 1.293 22 residues pruned to eliminate duplicates Q: 39 33.920 2.265 0.818 0.370 0.974 0.474 CB 1.577 39 residues pruned to eliminate duplicates R: 17 48.875 2.346 1.101 0.926 1.000 0.875 CB 1.738 19 residues pruned to eliminate duplicates S: 26 23.859 2.192 0.926 0.456 0.880 0.680 CB 1.343 26 residues pruned to eliminate duplicates T: 54 59.050 2.346 1.075 0.630 0.925 0.623 CB 1.595 52 residues pruned to eliminate duplicates U: 15 51.219 2.510 1.132 0.944 1.000 0.929 CB 1.772 15 residues pruned to eliminate duplicates V: 22 43.148 2.198 1.076 0.798 0.952 0.667 CB 1.669 22 residues pruned to eliminate duplicates W: 10 38.926 2.314 1.241 0.900 1.000 0.889 CA 1.787 10 residues pruned to eliminate duplicates X: 13 21.601 2.045 0.817 0.811 0.833 0.583 CA 1.536 13 residues pruned to eliminate duplicates Y: 11 29.232 2.313 0.812 0.894 1.000 0.800 CA 1.583 11 residues pruned to eliminate duplicates Z: 18 46.049 2.225 1.240 0.928 1.000 0.824 CB 1.570 18 residues pruned to eliminate duplicates Z: 18 34.667 2.195 0.773 0.891 1.000 0.882 CB 1.553 18 residues pruned to eliminate duplicates Z: 13 23.452 2.085 0.630 0.844 1.000 0.833 CA 1.482 13 residues pruned to eliminate duplicates Z: 10 23.760 2.168 0.555 0.927 1.000 0.778 CA 1.647 10 residues pruned to eliminate duplicates Z: 18 37.129 2.252 0.693 0.912 1.000 0.941 CB 1.673 18 residues pruned to eliminate duplicates Z: 54 52.072 2.316 0.960 0.600 0.906 0.660 CB 1.582 54 residues pruned to eliminate duplicates Z: 55 47.362 2.290 0.837 0.578 0.944 0.593 CB 1.505 55 residues pruned to eliminate duplicates Z: 12 22.075 2.024 0.831 0.812 1.000 0.909 CA 1.369 12 residues pruned to eliminate duplicates Z: 12 24.541 2.170 0.656 0.813 1.000 0.727 CA 1.568 12 residues pruned to eliminate duplicates Z: 17 19.176 2.025 0.890 0.479 0.938 0.500 CB 1.365 21 residues pruned to eliminate duplicates Z: 10 30.331 2.357 0.870 0.853 1.000 0.556 CA 1.695 10 residues pruned to eliminate duplicates Z: 21 24.931 2.279 0.668 0.460 0.950 0.600 CB 1.608 21 residues pruned to eliminate duplicates Z: 27 27.917 2.181 1.133 0.486 0.808 0.538 CB 1.478 27 residues pruned to eliminate duplicates Z: 55 52.455 2.319 0.894 0.589 0.926 0.630 CB 1.611 55 residues pruned to eliminate duplicates Z: 44 40.779 2.287 0.900 0.560 0.837 0.674 CB 1.613 44 residues pruned to eliminate duplicates Z: 17 49.158 2.374 1.188 0.946 1.000 0.875 CB 1.636 17 residues pruned to eliminate duplicates Z: 55 55.006 2.304 1.074 0.631 0.889 0.704 CB 1.558 55 residues pruned to eliminate duplicates Z: 19 38.426 2.162 1.069 0.847 0.944 0.667 CA 1.591 19 residues pruned to eliminate duplicates Z: 6 15.890 2.255 0.636 0.805 1.000 0.400 CA 1.476 6 residues pruned to eliminate duplicates Z: 11 25.998 2.320 0.779 0.823 0.900 0.600 CA 1.672 11 residues pruned to eliminate duplicates Z: 13 23.384 2.014 0.753 0.797 1.000 0.917 CA 1.474 13 residues pruned to eliminate duplicates Z: 50 47.545 2.210 0.948 0.591 0.898 0.714 CB 1.610 50 residues pruned to eliminate duplicates Z: 11 20.953 2.066 0.417 0.906 1.000 1.000 CA 1.608 11 residues pruned to eliminate duplicates Z: 16 20.178 2.125 0.902 0.482 0.933 0.667 CB 1.407 16 residues pruned to eliminate duplicates Z: 59 49.829 2.249 0.862 0.536 0.948 0.672 CB 1.591 59 residues pruned to eliminate duplicates Z: 13 27.064 2.054 0.901 0.822 1.000 0.750 CA 1.513 14 residues pruned to eliminate duplicates Z: 36 36.117 2.318 0.785 0.491 0.914 0.714 CB 1.628 36 residues pruned to eliminate duplicates Z: 14 16.636 2.333 0.663 0.296 0.923 0.538 CB 1.619 14 residues pruned to eliminate duplicates Z: 9 27.460 2.072 1.509 0.790 1.000 1.000 CA 1.447 9 residues pruned to eliminate duplicates Z: 39 33.932 2.281 0.719 0.405 0.974 0.579 CB 1.592 39 residues pruned to eliminate duplicates Z: 36 37.875 2.326 0.843 0.459 0.943 0.657 CB 1.651 36 residues pruned to eliminate duplicates Z: 38 43.093 2.197 0.990 0.609 0.946 0.811 CB 1.545 76 residues pruned to eliminate duplicates Z: 14 12.074 1.881 0.595 0.421 0.846 0.538 CB 1.432 Z: 18 11.196 2.034 0.565 0.317 0.765 0.353 CB 1.366 18 residues pruned to eliminate duplicates Z: 37 35.498 2.263 0.808 0.432 0.972 0.528 CB 1.596 37 residues pruned to eliminate duplicates Z: 17 51.513 2.342 1.335 0.931 1.000 0.812 CB 1.646 17 residues pruned to eliminate duplicates Z: 14 23.934 1.907 0.796 0.871 1.000 0.692 CB 1.415 Z: 10 7.534 1.698 0.926 0.401 0.667 0.444 CA 1.279 10 residues pruned to eliminate duplicates Z: 12 10.109 2.209 0.411 0.291 0.818 0.455 CB 1.510 12 residues pruned to eliminate duplicates Z: 15 22.530 2.141 0.856 0.549 0.929 0.643 CB 1.556 14 residues pruned to eliminate duplicates Z: 14 17.854 2.098 0.742 0.572 0.923 0.615 CB 1.370 14 residues pruned to eliminate duplicates Z: 16 46.754 2.369 1.201 0.940 1.000 0.733 CB 1.607 16 residues pruned to eliminate duplicates Z: 58 48.615 2.279 0.836 0.561 0.930 0.632 CB 1.559 73 residues pruned to eliminate duplicates Z: 11 24.760 2.279 0.715 0.819 1.000 0.300 CA 1.519 11 residues pruned to eliminate duplicates Z: 11 32.913 2.317 1.095 0.814 1.000 0.700 CA 1.633 11 residues pruned to eliminate duplicates Z: 19 23.895 2.229 0.817 0.531 0.833 0.556 CB 1.618 19 residues pruned to eliminate duplicates Z: 57 43.542 2.229 0.804 0.545 0.911 0.661 CB 1.521 57 residues pruned to eliminate duplicates Z: 38 37.211 2.309 0.730 0.423 1.000 0.595 CB 1.660 38 residues pruned to eliminate duplicates Z: 6 4.045 1.846 -0.417 0.646 1.000 0.800 N 1.467 Z: 54 39.125 2.255 0.913 0.421 0.887 0.642 CB 1.525 54 residues pruned to eliminate duplicates Z: 54 54.585 2.287 1.024 0.621 0.887 0.698 CB 1.630 54 residues pruned to eliminate duplicates Z: 58 59.778 2.242 1.086 0.656 0.947 0.737 CB 1.546 58 residues pruned to eliminate duplicates Z: 55 43.751 2.254 0.902 0.548 0.870 0.667 CB 1.523 55 residues pruned to eliminate duplicates Z: 13 26.150 2.063 0.890 0.868 0.917 0.667 CA 1.544 14 residues pruned to eliminate duplicates Z: 25 24.360 2.159 0.731 0.475 0.917 0.583 CB 1.489 25 residues pruned to eliminate duplicates Z: 58 54.904 2.276 0.969 0.606 0.930 0.702 CB 1.579 58 residues pruned to eliminate duplicates Z: 17 46.868 2.342 1.228 0.944 1.000 0.875 CB 1.554 17 residues pruned to eliminate duplicates Z: 54 54.771 2.346 0.933 0.608 0.943 0.698 CB 1.588 54 residues pruned to eliminate duplicates Z: 13 5.201 1.773 0.039 0.362 0.833 0.583 CB 1.134 19 residues pruned to eliminate duplicates Z: 35 39.082 2.278 0.890 0.485 0.971 0.735 CB 1.628 35 residues pruned to eliminate duplicates Z: 13 16.442 2.008 0.245 0.767 1.000 0.667 CA 1.499 13 residues pruned to eliminate duplicates Z: 12 9.379 1.877 0.624 0.462 0.818 0.636 CB 1.179 12 residues pruned to eliminate duplicates Z: 7 5.967 1.872 0.675 0.241 0.833 0.333 CA 1.258 7 residues pruned to eliminate duplicates Z: 22 38.823 2.173 0.954 0.741 1.000 0.762 CB 1.607 35 residues pruned to eliminate duplicates Z: 12 18.876 2.044 0.690 0.870 0.818 0.545 CB 1.469 Z: 44 36.680 2.186 0.950 0.444 0.907 0.605 CB 1.532 44 residues pruned to eliminate duplicates Z: 9 21.111 2.155 1.133 0.640 0.875 0.875 C 1.627 Z: 31 26.154 2.088 0.711 0.419 0.900 0.467 CB 1.617 31 residues pruned to eliminate duplicates Z: 28 23.558 2.157 0.750 0.433 0.889 0.481 CB 1.448 28 residues pruned to eliminate duplicates Z: 64 41.566 2.235 0.842 0.425 0.905 0.635 CB 1.520 64 residues pruned to eliminate duplicates Z: 10 8.559 1.845 -0.094 0.605 1.000 0.444 O 1.545 Z: 14 14.973 2.129 0.698 0.346 0.846 0.538 CB 1.605 14 residues pruned to eliminate duplicates Z: 28 33.183 2.263 0.782 0.500 0.963 0.593 CB 1.644 28 residues pruned to eliminate duplicates Z: 10 27.860 2.269 0.894 0.663 1.000 0.778 C 1.858 10 residues pruned to eliminate duplicates Z: 13 10.019 1.613 1.299 0.310 0.917 0.583 CB 1.051 Z: 31 31.103 2.246 0.798 0.440 0.933 0.567 CB 1.603 31 residues pruned to eliminate duplicates Z: 28 27.977 2.231 0.756 0.556 0.852 0.778 CB 1.528 28 residues pruned to eliminate duplicates Z: 53 61.704 2.351 1.207 0.625 0.904 0.654 CB 1.622 67 residues pruned to eliminate duplicates Z: 10 3.820 1.412 0.290 0.418 0.667 0.556 CB 1.143 Z: 23 35.963 2.137 1.100 0.675 0.909 0.818 CB 1.600 20 residues pruned to eliminate duplicates Z: 58 45.554 2.214 0.836 0.551 0.930 0.684 CB 1.520 59 residues pruned to eliminate duplicates Z: 13 22.558 1.853 0.934 0.848 1.000 0.667 CA 1.347 12 residues pruned to eliminate duplicates Z: 37 37.224 2.321 0.845 0.426 0.944 0.639 CB 1.657 37 residues pruned to eliminate duplicates Z: 53 58.489 2.313 1.104 0.624 0.962 0.692 CB 1.542 53 residues pruned to eliminate duplicates Z: 37 38.203 2.323 0.795 0.444 0.972 0.639 CB 1.664 37 residues pruned to eliminate duplicates Z: 12 19.506 1.865 0.614 0.908 1.000 1.000 CA 1.388 12 residues pruned to eliminate duplicates Z: 20 17.275 2.152 0.763 0.260 0.947 0.526 CB 1.450 20 residues pruned to eliminate duplicates Z: 7 10.022 2.054 0.625 0.449 1.000 0.667 CB 1.291 Z: 7 12.484 1.967 0.956 0.837 1.000 0.833 CB 0.991 Z: 58 50.471 2.295 0.891 0.586 0.895 0.667 CB 1.586 75 residues pruned to eliminate duplicates Z: 8 6.935 1.689 0.220 0.609 1.000 0.714 CB 1.147 Z: 49 54.067 2.331 0.997 0.611 0.958 0.708 CB 1.574 50 residues pruned to eliminate duplicates Z: 29 31.747 2.328 0.761 0.437 0.964 0.679 CB 1.620 29 residues pruned to eliminate duplicates Z: 11 11.238 1.898 0.619 0.458 0.800 0.600 CB 1.509 11 residues pruned to eliminate duplicates Z: 7 12.938 2.026 1.119 0.443 1.000 0.500 CA 1.305 Z: 9 27.061 2.435 0.913 0.812 1.000 0.375 CB 1.566 9 residues pruned to eliminate duplicates Z: 11 13.744 2.117 0.579 0.325 1.000 0.600 CA 1.577 11 residues pruned to eliminate duplicates Z: 22 30.170 2.173 0.779 0.610 0.952 0.619 CB 1.610 35 residues pruned to eliminate duplicates Z: 16 10.736 1.766 0.586 0.441 0.733 0.467 N 1.434 8 residues pruned to eliminate duplicates Z: 12 17.250 1.927 0.767 0.782 0.818 0.636 CA 1.456 Z: 7 3.950 1.863 -0.455 0.692 1.000 0.833 CB 1.331 Z: 33 29.198 2.154 0.784 0.475 0.938 0.531 CB 1.469 33 residues pruned to eliminate duplicates Z: 17 18.748 1.876 0.998 0.708 0.938 0.812 N 1.104 7 residues pruned to eliminate duplicates Z: 30 33.004 2.244 0.808 0.460 0.966 0.586 CB 1.629 30 residues pruned to eliminate duplicates Z: 6 4.664 1.576 -0.133 0.624 1.000 0.400 CA 1.359 Z: 37 33.483 2.272 0.734 0.457 0.944 0.694 CB 1.568 37 residues pruned to eliminate duplicates Z: 6 5.129 1.709 0.124 0.655 1.000 0.800 CB 1.034 6 residues pruned to eliminate duplicates Z: 8 10.622 1.838 0.800 0.506 1.000 0.571 CB 1.206 8 residues pruned to eliminate duplicates Z: 19 31.705 2.229 1.094 0.567 0.889 0.778 CB 1.688 19 residues pruned to eliminate duplicates Z: 38 43.629 2.170 0.968 0.671 0.919 0.703 CB 1.561 50 residues pruned to eliminate duplicates Z: 19 36.214 2.072 0.903 0.908 1.000 0.944 CB 1.538 19 residues pruned to eliminate duplicates Z: 10 9.125 1.885 0.106 0.644 0.889 0.667 C 1.434 10 residues pruned to eliminate duplicates Z: 10 11.280 2.043 0.582 0.392 0.889 0.556 CB 1.467 6 residues pruned to eliminate duplicates Z: 7 4.558 1.480 0.256 0.741 0.667 0.500 CB 1.209 Z: 55 50.572 2.285 0.995 0.576 0.907 0.648 CB 1.546 55 residues pruned to eliminate duplicates Z: 8 9.209 1.794 0.613 0.542 0.857 0.857 C 1.347 8 residues pruned to eliminate duplicates Z: 6 3.460 1.778 -0.147 0.415 0.800 0.400 CB 1.393 5 residues pruned to eliminate duplicates Z: 18 34.561 2.363 0.802 0.633 1.000 0.706 CB 1.738 18 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.015 1.448 0.398 0.233 0.800 0.400 CA 0.759 6 residues pruned to eliminate duplicates Z: 26 31.993 2.222 1.005 0.556 0.880 0.680 CB 1.545 26 residues pruned to eliminate duplicates Z: 39 40.080 2.131 0.996 0.586 0.947 0.684 CB 1.486 39 residues pruned to eliminate duplicates Z: 16 26.242 2.165 1.160 0.488 0.933 0.800 CB 1.572 16 residues pruned to eliminate duplicates Z: 53 40.621 2.254 0.886 0.415 0.923 0.615 CB 1.568 53 residues pruned to eliminate duplicates Z: 37 45.593 2.249 1.054 0.598 0.917 0.639 CB 1.634 37 residues pruned to eliminate duplicates Z: 17 18.154 2.111 1.126 0.393 0.812 0.500 CB 1.394 17 residues pruned to eliminate duplicates Z: 41 38.462 2.146 0.969 0.577 0.900 0.625 CB 1.486 41 residues pruned to eliminate duplicates Z: 26 27.496 2.227 1.006 0.459 0.840 0.640 CB 1.528 26 residues pruned to eliminate duplicates Z: 38 40.316 2.197 0.988 0.571 0.919 0.541 CB 1.543 38 residues pruned to eliminate duplicates Z: 37 43.775 2.230 1.021 0.599 0.889 0.611 CB 1.657 37 residues pruned to eliminate duplicates Z: 22 34.980 2.223 0.808 0.738 0.952 0.762 CB 1.611 22 residues pruned to eliminate duplicates Z: 26 24.956 2.139 0.878 0.477 0.840 0.600 CB 1.514 26 residues pruned to eliminate duplicates Z: 22 40.312 2.247 1.061 0.720 0.952 0.714 CB 1.634 22 residues pruned to eliminate duplicates Z: 64 39.726 2.218 0.864 0.439 0.873 0.683 CB 1.476 64 residues pruned to eliminate duplicates Z: 38 42.316 2.200 0.961 0.643 0.919 0.649 CB 1.536 38 residues pruned to eliminate duplicates Z: 10 33.420 2.385 1.375 0.752 0.889 0.889 CB 1.768 10 residues pruned to eliminate duplicates Z: 25 23.409 2.119 0.968 0.457 0.833 0.583 CB 1.438 25 residues pruned to eliminate duplicates Z: 37 41.881 2.217 1.028 0.570 0.917 0.667 CB 1.583 37 residues pruned to eliminate duplicates Z: 22 36.459 2.219 0.967 0.654 0.952 0.571 CB 1.658 22 residues pruned to eliminate duplicates Z: 22 42.733 2.247 1.139 0.752 0.952 0.857 CB 1.626 22 residues pruned to eliminate duplicates Z: 22 36.550 2.243 0.989 0.687 0.905 0.714 CB 1.665 22 residues pruned to eliminate duplicates Z: 23 37.402 2.196 1.087 0.710 0.909 0.682 CB 1.583 23 residues pruned to eliminate duplicates Z: 24 31.340 2.135 0.916 0.668 0.913 0.696 CB 1.498 24 residues pruned to eliminate duplicates Z: 21 40.399 2.316 0.959 0.706 0.950 0.700 CB 1.738 21 residues pruned to eliminate duplicates Z: 38 38.589 2.193 0.978 0.552 0.892 0.622 CB 1.560 38 residues pruned to eliminate duplicates Z: 21 41.389 2.329 0.955 0.718 0.950 0.700 CB 1.757 21 residues pruned to eliminate duplicates Z: 23 33.297 2.173 0.920 0.684 0.955 0.636 CB 1.506 23 residues pruned to eliminate duplicates Z: 22 37.935 2.233 0.983 0.736 0.952 0.810 CB 1.588 22 residues pruned to eliminate duplicates Z: 21 39.622 2.289 0.967 0.743 0.950 0.800 CB 1.667 21 residues pruned to eliminate duplicates Z: 33 30.410 2.275 0.824 0.369 0.938 0.406 CB 1.590 33 residues pruned to eliminate duplicates Z: 38 38.911 2.299 0.849 0.403 1.000 0.486 CB 1.666 37 residues pruned to eliminate duplicates Z: 6 5.851 1.876 0.796 0.299 0.800 0.400 CB 1.216 8 residues pruned to eliminate duplicates Z: 8 11.482 1.934 1.021 0.443 0.857 0.429 CA 1.374 8 residues pruned to eliminate duplicates Z: 7 8.172 2.050 0.129 0.633 1.000 0.500 CB 1.272 7 residues pruned to eliminate duplicates Z: 37 35.524 2.347 0.866 0.409 0.917 0.611 CB 1.622 37 residues pruned to eliminate duplicates Z: 36 35.622 2.323 0.876 0.407 0.943 0.686 CB 1.616 36 residues pruned to eliminate duplicates Z: 49 39.046 2.302 0.908 0.426 0.875 0.688 CB 1.584 49 residues pruned to eliminate duplicates Z: 27 29.126 2.312 0.808 0.436 0.962 0.538 CB 1.518 27 residues pruned to eliminate duplicates Z: 40 28.146 2.220 0.603 0.389 0.949 0.590 CB 1.501 40 residues pruned to eliminate duplicates Z: 32 31.280 2.287 0.689 0.407 0.968 0.516 CB 1.657 32 residues pruned to eliminate duplicates Z: 37 35.323 2.323 0.752 0.431 0.972 0.611 CB 1.598 37 residues pruned to eliminate duplicates Z: 38 32.413 2.281 0.780 0.422 0.892 0.432 CB 1.596 38 residues pruned to eliminate duplicates Z: 37 35.824 2.350 0.814 0.426 0.917 0.667 CB 1.650 37 residues pruned to eliminate duplicates Z: 37 34.174 2.322 0.795 0.411 0.944 0.556 CB 1.588 37 residues pruned to eliminate duplicates Z: 37 34.016 2.269 0.812 0.408 0.944 0.639 CB 1.608 37 residues pruned to eliminate duplicates Z: 37 37.427 2.317 0.795 0.443 0.972 0.556 CB 1.636 37 residues pruned to eliminate duplicates Z: 37 39.419 2.353 0.894 0.412 0.972 0.611 CB 1.662 37 residues pruned to eliminate duplicates Z: 33 33.102 2.292 0.907 0.426 0.875 0.594 CB 1.652 33 residues pruned to eliminate duplicates Z: 32 34.378 2.292 0.803 0.417 1.000 0.581 CB 1.628 32 residues pruned to eliminate duplicates Z: 36 34.638 2.365 0.695 0.430 0.943 0.571 CB 1.665 36 residues pruned to eliminate duplicates Z: 38 32.269 2.272 0.752 0.391 0.919 0.514 CB 1.627 38 residues pruned to eliminate duplicates Z: 37 36.016 2.337 0.761 0.431 0.972 0.639 CB 1.612 37 residues pruned to eliminate duplicates Z: 28 30.338 2.340 0.808 0.441 0.889 0.556 CB 1.649 28 residues pruned to eliminate duplicates Z: 31 23.697 2.189 0.798 0.405 0.867 0.633 CB 1.402 31 residues pruned to eliminate duplicates Z: 8 3.947 1.682 0.421 0.481 0.714 0.143 CA 0.890 Z: 6 6.823 1.618 0.281 0.630 1.000 0.600 CB 1.303 5 residues pruned to eliminate duplicates Z: 7 9.195 1.812 0.763 0.358 1.000 0.667 C 1.370 6 residues pruned to eliminate duplicates Z: 6 5.981 1.768 0.310 0.366 1.000 0.800 CA 1.333 6 residues pruned to eliminate duplicates Z: 6 7.201 2.065 0.612 0.337 1.000 0.800 CA 1.156 6 residues pruned to eliminate duplicates Z: 23 17.173 2.021 0.904 0.376 0.773 0.500 CB 1.406 11 residues pruned to eliminate duplicates Z: 6 2.334 1.861 1.185 0.318 0.800 0.200 CB 0.392 6 residues pruned to eliminate duplicates Z: 53 53.730 2.345 0.946 0.606 0.904 0.673 CB 1.634 53 residues pruned to eliminate duplicates Z: 55 54.906 2.311 0.975 0.586 0.926 0.667 CB 1.629 55 residues pruned to eliminate duplicates Z: 54 53.967 2.311 0.965 0.593 0.925 0.585 CB 1.615 54 residues pruned to eliminate duplicates Z: 58 50.416 2.264 0.962 0.522 0.930 0.509 CB 1.583 58 residues pruned to eliminate duplicates Z: 54 60.237 2.339 1.045 0.586 0.943 0.660 CB 1.688 54 residues pruned to eliminate duplicates Z: 56 58.069 2.317 1.011 0.596 0.945 0.655 CB 1.621 56 residues pruned to eliminate duplicates Z: 35 40.880 2.271 0.976 0.537 0.941 0.588 CB 1.601 35 residues pruned to eliminate duplicates Z: 30 41.509 2.269 1.042 0.558 0.966 0.586 CB 1.628 39 residues pruned to eliminate duplicates Z: 55 56.290 2.315 1.007 0.587 0.944 0.667 CB 1.606 55 residues pruned to eliminate duplicates Z: 30 46.321 2.349 1.108 0.560 0.966 0.655 CB 1.697 30 residues pruned to eliminate duplicates Z: 30 34.796 2.281 0.907 0.540 0.931 0.586 CB 1.533 30 residues pruned to eliminate duplicates Z: 58 54.049 2.306 1.002 0.593 0.877 0.632 CB 1.617 58 residues pruned to eliminate duplicates Z: 58 52.109 2.284 0.939 0.570 0.912 0.667 CB 1.596 67 residues pruned to eliminate duplicates Z: 54 58.754 2.341 1.021 0.598 0.943 0.698 CB 1.646 54 residues pruned to eliminate duplicates Z: 40 45.613 2.323 0.985 0.599 0.872 0.769 CB 1.653 40 residues pruned to eliminate duplicates Z: 40 45.725 2.312 0.967 0.619 0.897 0.718 CB 1.604 40 residues pruned to eliminate duplicates Z: 59 56.511 2.332 0.997 0.563 0.879 0.586 CB 1.704 59 residues pruned to eliminate duplicates Z: 54 48.211 2.336 0.844 0.582 0.906 0.717 CB 1.569 54 residues pruned to eliminate duplicates Z: 11 10.845 2.118 0.745 0.497 0.700 0.600 CB 1.329 11 residues pruned to eliminate duplicates Z: 53 59.313 2.358 1.101 0.614 0.923 0.654 CB 1.614 53 residues pruned to eliminate duplicates Z: 54 62.167 2.344 1.042 0.628 0.981 0.698 CB 1.611 54 residues pruned to eliminate duplicates Z: 39 53.952 2.354 1.090 0.658 0.947 0.816 CB 1.621 39 residues pruned to eliminate duplicates Z: 52 52.551 2.300 0.998 0.608 0.922 0.765 CB 1.569 52 residues pruned to eliminate duplicates Z: 30 44.601 2.296 1.089 0.699 0.897 0.759 CB 1.607 30 residues pruned to eliminate duplicates Z: 58 49.846 2.251 1.092 0.573 0.877 0.684 CB 1.490 58 residues pruned to eliminate duplicates Z: 54 59.702 2.325 1.031 0.621 0.962 0.774 CB 1.610 54 residues pruned to eliminate duplicates Z: 29 37.155 2.301 0.760 0.658 0.964 0.821 CB 1.553 29 residues pruned to eliminate duplicates Z: 59 52.071 2.322 0.942 0.554 0.897 0.672 CB 1.605 59 residues pruned to eliminate duplicates Z: 59 53.719 2.324 0.945 0.567 0.914 0.741 CB 1.601 59 residues pruned to eliminate duplicates Z: 38 49.291 2.367 0.941 0.654 0.946 0.784 CB 1.616 38 residues pruned to eliminate duplicates Z: 56 55.336 2.276 1.090 0.611 0.927 0.709 CB 1.523 56 residues pruned to eliminate duplicates Z: 40 49.209 2.319 1.091 0.645 0.872 0.795 CB 1.628 40 residues pruned to eliminate duplicates Z: 29 40.179 2.331 0.993 0.691 0.929 0.821 CB 1.478 29 residues pruned to eliminate duplicates Z: 54 62.869 2.337 1.188 0.644 0.906 0.717 CB 1.630 54 residues pruned to eliminate duplicates Z: 19 49.008 2.388 1.192 0.776 1.000 0.889 CB 1.729 19 residues pruned to eliminate duplicates Z: 40 48.438 2.334 1.108 0.633 0.872 0.718 CB 1.596 40 residues pruned to eliminate duplicates Z: 28 50.865 2.353 1.340 0.680 0.963 0.815 CB 1.565 28 residues pruned to eliminate duplicates Z: 19 45.912 2.298 1.330 0.777 0.889 0.833 CB 1.781 19 residues pruned to eliminate duplicates Z: 29 51.682 2.381 1.399 0.702 0.929 0.893 CB 1.532 29 residues pruned to eliminate duplicates Z: 39 45.245 2.329 1.032 0.619 0.895 0.605 CB 1.549 39 residues pruned to eliminate duplicates Z: 79 55.641 2.198 1.064 0.507 0.923 0.551 CB 1.494 56 residues pruned to eliminate duplicates Z: 19 42.236 2.255 1.262 0.791 0.944 0.722 CB 1.600 19 residues pruned to eliminate duplicates Z: 53 58.803 2.324 1.101 0.638 0.923 0.788 CB 1.590 53 residues pruned to eliminate duplicates Z: 31 47.435 2.330 1.198 0.660 0.933 0.733 CB 1.562 31 residues pruned to eliminate duplicates Z: 37 36.110 2.350 0.773 0.422 0.972 0.667 CB 1.612 37 residues pruned to eliminate duplicates Z: 30 35.790 2.294 0.819 0.478 1.000 0.690 CB 1.628 30 residues pruned to eliminate duplicates Z: 37 36.385 2.335 0.782 0.441 0.972 0.583 CB 1.594 37 residues pruned to eliminate duplicates 112 residues left after pruning, divided into chains as follows: A: 7 B: 17 C: 6 D: 6 E: 76 CC for partial structure against native data = 34.69 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.480, Connect. = 0.719 for dens.mod. cycle 1 = 0.300, Contrast = 0.563, Connect. = 0.754 for dens.mod. cycle 2 = 0.300, Contrast = 0.663, Connect. = 0.784 for dens.mod. cycle 3 = 0.300, Contrast = 0.678, Connect. = 0.789 for dens.mod. cycle 4 = 0.300, Contrast = 0.693, Connect. = 0.792 for dens.mod. cycle 5 = 0.300, Contrast = 0.701, Connect. = 0.794 for dens.mod. cycle 6 = 0.300, Contrast = 0.707, Connect. = 0.796 for dens.mod. cycle 7 = 0.300, Contrast = 0.712, Connect. = 0.798 for dens.mod. cycle 8 = 0.300, Contrast = 0.715, Connect. = 0.799 for dens.mod. cycle 9 = 0.300, Contrast = 0.717, Connect. = 0.799 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 870 peaks > 0.5 sigma used to seed fragment search Space for about 186 unique residues taking solvent into account 177 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 53.387 2.416 1.171 0.942 1.000 0.688 CB 1.765 B: 17 48.398 2.421 0.928 0.914 1.000 0.875 CB 1.833 17 residues pruned to eliminate duplicates C: 22 32.103 2.093 1.003 0.743 0.905 0.714 CB 1.486 D: 16 47.406 2.497 0.866 0.907 1.000 0.733 CA 1.867 16 residues pruned to eliminate duplicates E: 18 39.788 2.288 0.946 0.889 1.000 0.647 CB 1.561 18 residues pruned to eliminate duplicates F: 19 41.816 2.199 1.063 0.886 0.944 0.611 CA 1.660 18 residues pruned to eliminate duplicates G: 16 53.471 2.521 1.027 0.942 1.000 0.867 CA 1.873 16 residues pruned to eliminate duplicates H: 17 53.644 2.421 1.168 0.933 1.000 0.875 CB 1.783 17 residues pruned to eliminate duplicates I: 41 34.633 2.109 0.929 0.528 0.900 0.675 CB 1.455 22 residues pruned to eliminate duplicates J: 17 50.196 2.427 1.151 0.910 0.938 0.875 CB 1.818 17 residues pruned to eliminate duplicates K: 40 35.899 2.123 1.002 0.562 0.872 0.641 CB 1.462 40 residues pruned to eliminate duplicates L: 31 36.574 2.247 0.889 0.643 0.933 0.833 CB 1.476 23 residues pruned to eliminate duplicates M: 27 25.129 2.148 0.946 0.475 0.846 0.615 CB 1.429 27 residues pruned to eliminate duplicates N: 18 17.846 2.047 1.242 0.414 0.706 0.529 CB 1.462 18 residues pruned to eliminate duplicates O: 16 22.325 2.169 1.238 0.452 0.800 0.533 CB 1.559 16 residues pruned to eliminate duplicates P: 39 30.914 2.182 0.864 0.466 0.895 0.553 CB 1.427 11 residues pruned to eliminate duplicates Q: 16 48.069 2.502 0.862 0.943 1.000 1.000 CA 1.847 16 residues pruned to eliminate duplicates R: 38 27.255 2.101 0.736 0.378 1.000 0.514 CB 1.398 S: 23 32.318 2.066 1.008 0.728 0.909 0.591 CB 1.487 23 residues pruned to eliminate duplicates T: 29 42.796 2.341 1.044 0.709 0.893 0.750 CB 1.566 29 residues pruned to eliminate duplicates U: 11 18.465 2.297 0.340 0.847 0.900 0.800 CA 1.565 11 residues pruned to eliminate duplicates V: 11 21.222 2.240 1.233 0.667 0.800 0.800 CB 1.437 11 residues pruned to eliminate duplicates W: 17 32.897 2.302 0.500 0.917 1.000 0.875 CA 1.681 17 residues pruned to eliminate duplicates X: 54 48.159 2.297 0.818 0.553 0.943 0.623 CB 1.594 57 residues pruned to eliminate duplicates Y: 54 45.119 2.296 0.779 0.592 0.906 0.717 CB 1.535 54 residues pruned to eliminate duplicates Z: 11 28.210 2.308 0.800 0.855 1.000 0.800 CB 1.585 11 residues pruned to eliminate duplicates Z: 53 55.774 2.340 0.930 0.594 0.962 0.750 CB 1.628 53 residues pruned to eliminate duplicates Z: 38 40.327 2.129 0.997 0.622 0.946 0.703 CB 1.469 41 residues pruned to eliminate duplicates Z: 16 58.611 2.536 1.168 0.953 1.000 0.867 CB 1.894 16 residues pruned to eliminate duplicates Z: 17 46.124 2.388 0.874 0.932 1.000 0.938 CB 1.799 17 residues pruned to eliminate duplicates Z: 53 55.773 2.323 1.009 0.624 0.923 0.731 CB 1.598 53 residues pruned to eliminate duplicates Z: 11 27.119 2.312 0.770 0.849 1.000 0.400 CB 1.554 11 residues pruned to eliminate duplicates Z: 53 50.812 2.310 0.912 0.587 0.904 0.692 CB 1.624 53 residues pruned to eliminate duplicates Z: 38 35.752 2.147 0.950 0.569 0.892 0.568 CB 1.472 38 residues pruned to eliminate duplicates Z: 54 49.095 2.288 0.824 0.572 0.943 0.736 CB 1.599 54 residues pruned to eliminate duplicates Z: 10 27.944 2.289 1.251 0.623 0.889 0.778 CB 1.810 10 residues pruned to eliminate duplicates Z: 37 29.101 2.326 0.593 0.404 0.889 0.500 CB 1.629 37 residues pruned to eliminate duplicates Z: 10 26.210 2.369 0.597 0.896 1.000 0.889 CB 1.655 10 residues pruned to eliminate duplicates Z: 11 27.802 2.261 0.874 0.849 1.000 0.500 CA 1.538 11 residues pruned to eliminate duplicates Z: 19 16.101 2.090 0.976 0.381 0.722 0.556 CB 1.444 19 residues pruned to eliminate duplicates Z: 54 46.008 2.301 0.807 0.555 0.906 0.660 CB 1.590 54 residues pruned to eliminate duplicates Z: 56 51.172 2.241 0.960 0.606 0.945 0.764 CB 1.502 56 residues pruned to eliminate duplicates Z: 17 37.408 2.332 0.814 0.928 1.000 0.750 CB 1.549 17 residues pruned to eliminate duplicates Z: 11 19.584 2.276 0.467 0.840 0.900 0.600 CA 1.537 11 residues pruned to eliminate duplicates Z: 11 22.270 2.164 0.622 0.864 0.900 0.700 CA 1.634 11 residues pruned to eliminate duplicates Z: 31 31.473 2.246 0.802 0.461 0.967 0.600 CB 1.527 31 residues pruned to eliminate duplicates Z: 18 41.695 2.251 1.106 0.939 1.000 0.706 CB 1.482 17 residues pruned to eliminate duplicates Z: 11 25.410 2.280 0.692 0.873 1.000 0.600 CA 1.517 11 residues pruned to eliminate duplicates Z: 60 53.572 2.247 0.962 0.577 0.932 0.661 CB 1.575 60 residues pruned to eliminate duplicates Z: 12 21.746 2.050 0.709 0.838 1.000 0.545 CA 1.398 12 residues pruned to eliminate duplicates Z: 16 13.422 1.904 0.599 0.321 0.933 0.333 CB 1.486 16 residues pruned to eliminate duplicates Z: 8 7.833 1.677 0.572 0.450 1.000 0.571 C 1.182 Z: 11 24.447 2.251 0.595 0.886 1.000 0.800 CB 1.554 11 residues pruned to eliminate duplicates Z: 40 45.806 2.278 0.913 0.625 0.949 0.795 CB 1.577 40 residues pruned to eliminate duplicates Z: 21 29.852 2.130 0.797 0.766 0.900 0.650 CA 1.530 22 residues pruned to eliminate duplicates Z: 17 45.017 2.335 1.053 0.947 1.000 0.812 CB 1.623 17 residues pruned to eliminate duplicates Z: 14 18.257 1.844 0.747 0.832 1.000 0.615 CB 1.181 14 residues pruned to eliminate duplicates Z: 16 14.297 2.181 0.578 0.319 0.933 0.600 CB 1.403 16 residues pruned to eliminate duplicates Z: 28 48.904 2.403 1.132 0.708 0.926 0.889 CB 1.643 28 residues pruned to eliminate duplicates Z: 17 22.300 2.130 1.173 0.454 0.812 0.625 CA 1.554 19 residues pruned to eliminate duplicates Z: 12 20.341 1.944 0.789 0.848 1.000 0.636 CB 1.308 12 residues pruned to eliminate duplicates Z: 15 51.425 2.550 1.186 0.932 0.929 0.786 CB 1.854 15 residues pruned to eliminate duplicates Z: 53 52.684 2.319 0.972 0.591 0.904 0.673 CB 1.620 53 residues pruned to eliminate duplicates Z: 10 17.300 2.251 0.839 0.787 0.889 0.556 CB 1.218 10 residues pruned to eliminate duplicates Z: 17 35.521 2.304 0.617 0.902 1.000 0.750 CB 1.700 17 residues pruned to eliminate duplicates Z: 40 44.014 2.258 0.831 0.596 0.923 0.692 CB 1.685 40 residues pruned to eliminate duplicates Z: 75 49.684 2.240 0.809 0.508 0.919 0.608 CB 1.538 74 residues pruned to eliminate duplicates Z: 14 18.757 1.850 0.863 0.809 0.923 0.615 CB 1.250 14 residues pruned to eliminate duplicates Z: 14 26.676 2.196 0.954 0.564 0.923 0.692 CB 1.756 14 residues pruned to eliminate duplicates Z: 35 32.334 2.217 0.859 0.533 0.853 0.529 CB 1.527 35 residues pruned to eliminate duplicates Z: 10 20.714 2.153 0.775 0.690 0.889 0.778 CB 1.708 10 residues pruned to eliminate duplicates Z: 13 24.006 1.905 1.001 0.845 1.000 0.750 CB 1.351 13 residues pruned to eliminate duplicates Z: 17 20.403 2.142 1.019 0.478 0.812 0.625 CB 1.485 17 residues pruned to eliminate duplicates Z: 7 2.420 1.702 0.214 0.389 0.833 0.333 CB 0.645 7 residues pruned to eliminate duplicates Z: 11 15.258 2.073 0.793 0.432 0.900 0.600 CB 1.548 11 residues pruned to eliminate duplicates Z: 59 47.436 2.245 0.988 0.535 0.862 0.672 CB 1.564 58 residues pruned to eliminate duplicates Z: 35 32.351 2.268 0.807 0.422 0.941 0.676 CB 1.561 35 residues pruned to eliminate duplicates Z: 76 45.628 2.214 0.828 0.482 0.907 0.613 CB 1.462 76 residues pruned to eliminate duplicates Z: 37 31.230 2.212 0.772 0.449 0.917 0.611 CB 1.527 37 residues pruned to eliminate duplicates Z: 11 19.864 1.969 0.516 0.892 1.000 1.000 CA 1.512 11 residues pruned to eliminate duplicates Z: 14 18.473 1.827 0.734 0.809 1.000 0.846 CB 1.236 13 residues pruned to eliminate duplicates Z: 39 45.727 2.298 0.926 0.609 0.947 0.737 CB 1.595 39 residues pruned to eliminate duplicates Z: 33 28.304 2.250 0.784 0.428 0.906 0.656 CB 1.482 33 residues pruned to eliminate duplicates Z: 30 28.751 2.287 0.603 0.476 1.000 0.655 CB 1.493 30 residues pruned to eliminate duplicates Z: 11 18.503 1.944 0.858 0.789 0.900 0.400 CB 1.397 11 residues pruned to eliminate duplicates Z: 13 18.769 1.953 0.770 0.847 0.833 0.417 CB 1.396 13 residues pruned to eliminate duplicates Z: 16 21.640 2.335 0.879 0.492 0.867 0.667 CB 1.481 16 residues pruned to eliminate duplicates Z: 31 26.072 2.193 0.683 0.459 0.933 0.567 CB 1.440 31 residues pruned to eliminate duplicates Z: 16 9.990 1.688 0.638 0.386 0.733 0.400 CB 1.436 16 residues pruned to eliminate duplicates Z: 8 3.833 1.614 0.326 0.388 0.714 0.571 CB 1.067 8 residues pruned to eliminate duplicates Z: 6 2.157 1.271 0.529 0.568 0.600 0.600 C 0.775 Z: 28 28.931 2.237 0.711 0.487 0.963 0.556 CB 1.531 28 residues pruned to eliminate duplicates Z: 54 45.284 2.278 0.852 0.553 0.887 0.717 CB 1.578 54 residues pruned to eliminate duplicates Z: 57 43.987 2.261 0.849 0.551 0.875 0.625 CB 1.528 57 residues pruned to eliminate duplicates Z: 13 22.078 2.253 0.901 0.621 0.833 0.833 CB 1.592 13 residues pruned to eliminate duplicates Z: 35 32.392 2.323 0.768 0.457 0.941 0.647 CB 1.501 35 residues pruned to eliminate duplicates Z: 7 4.906 1.715 0.566 0.249 0.833 0.833 CA 1.194 7 residues pruned to eliminate duplicates Z: 8 8.427 1.845 0.638 0.640 1.000 0.714 CB 0.924 Z: 37 37.416 2.302 0.817 0.428 1.000 0.667 CB 1.607 37 residues pruned to eliminate duplicates Z: 36 31.655 2.247 0.695 0.448 0.971 0.486 CB 1.526 36 residues pruned to eliminate duplicates Z: 15 11.826 1.834 0.219 0.541 0.929 0.500 CB 1.462 Z: 48 48.306 2.276 0.933 0.625 0.872 0.681 CB 1.632 48 residues pruned to eliminate duplicates Z: 13 17.802 1.918 0.882 0.796 0.833 0.667 CA 1.319 13 residues pruned to eliminate duplicates Z: 12 15.910 1.743 0.684 0.899 1.000 0.909 CA 1.168 12 residues pruned to eliminate duplicates Z: 39 32.421 2.198 0.765 0.478 0.868 0.553 CB 1.596 39 residues pruned to eliminate duplicates Z: 28 46.571 2.372 1.029 0.715 0.963 0.815 CB 1.592 28 residues pruned to eliminate duplicates Z: 14 23.049 2.173 1.008 0.625 0.923 0.692 CB 1.411 14 residues pruned to eliminate duplicates Z: 13 16.585 1.893 0.664 0.830 0.917 0.667 CA 1.247 13 residues pruned to eliminate duplicates Z: 35 20.193 2.094 0.657 0.364 0.824 0.559 CB 1.402 35 residues pruned to eliminate duplicates Z: 30 35.438 2.214 0.909 0.573 0.966 0.621 CB 1.503 30 residues pruned to eliminate duplicates Z: 59 41.486 2.250 0.741 0.476 0.914 0.569 CB 1.559 115 residues pruned to eliminate duplicates Z: 15 26.502 2.264 0.990 0.520 0.929 0.643 CB 1.660 Z: 14 22.237 2.255 0.764 0.514 1.000 0.692 CB 1.528 14 residues pruned to eliminate duplicates Z: 57 60.198 2.293 0.987 0.606 0.982 0.696 CB 1.625 57 residues pruned to eliminate duplicates Z: 29 25.788 2.135 0.765 0.499 0.929 0.643 CB 1.395 29 residues pruned to eliminate duplicates Z: 10 17.988 1.967 0.710 0.701 1.000 0.889 CB 1.485 10 residues pruned to eliminate duplicates Z: 22 33.116 2.246 0.804 0.703 0.905 0.905 CB 1.638 22 residues pruned to eliminate duplicates Z: 21 26.833 2.087 1.128 0.570 0.900 0.650 CB 1.403 21 residues pruned to eliminate duplicates Z: 6 6.491 1.583 0.225 0.623 1.000 0.600 CB 1.333 Z: 10 21.236 2.100 0.865 0.702 0.889 0.778 CB 1.692 10 residues pruned to eliminate duplicates Z: 36 27.521 2.308 0.676 0.416 0.914 0.629 CB 1.435 35 residues pruned to eliminate duplicates Z: 37 32.556 2.287 0.715 0.397 0.972 0.528 CB 1.587 37 residues pruned to eliminate duplicates Z: 51 49.431 2.284 0.892 0.609 0.940 0.660 CB 1.552 51 residues pruned to eliminate duplicates Z: 11 20.610 1.939 1.053 0.656 1.000 0.700 CB 1.416 Z: 45 30.031 2.195 0.703 0.382 0.932 0.614 CB 1.473 45 residues pruned to eliminate duplicates Z: 36 33.004 2.297 0.766 0.475 0.914 0.714 CB 1.542 36 residues pruned to eliminate duplicates Z: 30 34.717 2.229 0.917 0.540 0.931 0.621 CB 1.558 30 residues pruned to eliminate duplicates Z: 6 2.498 1.671 -0.375 0.774 1.000 0.800 CB 0.839 Z: 16 30.009 2.165 1.022 0.599 1.000 0.533 CA 1.610 16 residues pruned to eliminate duplicates Z: 27 25.749 2.161 0.879 0.516 0.846 0.731 CB 1.447 27 residues pruned to eliminate duplicates Z: 14 13.567 1.683 0.605 0.815 0.923 0.692 CB 1.147 Z: 51 47.989 2.245 0.973 0.571 0.900 0.580 CB 1.590 52 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.707 1.711 0.073 0.729 0.600 0.600 CB 1.225 6 residues pruned to eliminate duplicates Z: 8 5.121 1.661 0.582 0.599 0.714 0.286 CB 0.938 8 residues pruned to eliminate duplicates Z: 16 26.495 2.119 1.084 0.729 0.933 0.400 CB 1.350 18 residues pruned to eliminate duplicates Z: 14 19.002 1.782 0.807 0.845 1.000 0.462 CB 1.218 14 residues pruned to eliminate duplicates Z: 14 21.324 1.799 0.857 0.862 1.000 0.769 CA 1.300 14 residues pruned to eliminate duplicates Z: 55 50.052 2.264 0.881 0.580 0.926 0.685 CB 1.599 55 residues pruned to eliminate duplicates Z: 55 51.207 2.254 1.048 0.589 0.907 0.667 CB 1.527 55 residues pruned to eliminate duplicates Z: 53 53.606 2.326 0.923 0.601 0.942 0.654 CB 1.602 53 residues pruned to eliminate duplicates Z: 54 52.009 2.339 0.892 0.580 0.925 0.642 CB 1.616 54 residues pruned to eliminate duplicates Z: 19 22.750 2.070 0.906 0.506 1.000 0.500 CB 1.351 19 residues pruned to eliminate duplicates Z: 39 36.559 2.174 0.858 0.522 0.921 0.605 CB 1.560 39 residues pruned to eliminate duplicates Z: 58 55.610 2.292 0.974 0.598 0.930 0.632 CB 1.594 58 residues pruned to eliminate duplicates Z: 20 34.257 2.309 1.073 0.551 1.000 0.632 CB 1.563 20 residues pruned to eliminate duplicates Z: 21 29.242 2.231 0.845 0.529 0.950 0.650 CB 1.626 21 residues pruned to eliminate duplicates Z: 54 60.924 2.336 1.045 0.626 0.962 0.698 CB 1.617 54 residues pruned to eliminate duplicates Z: 76 55.231 2.263 0.893 0.527 0.933 0.653 CB 1.553 32 residues pruned to eliminate duplicates Z: 6 7.440 1.877 1.000 0.267 0.800 0.400 CA 1.444 Z: 8 10.659 1.989 1.006 0.381 0.714 0.429 CB 1.604 6 residues pruned to eliminate duplicates Z: 6 6.257 1.964 0.572 0.317 1.000 0.600 CA 1.110 Z: 17 23.711 2.097 0.733 0.681 0.938 0.750 CB 1.473 23 residues pruned to eliminate duplicates Z: 38 29.468 2.273 0.742 0.392 0.919 0.622 CB 1.492 38 residues pruned to eliminate duplicates Z: 37 33.541 2.310 0.779 0.409 0.972 0.639 CB 1.540 37 residues pruned to eliminate duplicates Z: 37 34.530 2.306 0.763 0.413 0.972 0.694 CB 1.595 37 residues pruned to eliminate duplicates Z: 21 22.196 2.274 0.693 0.338 0.950 0.600 CB 1.620 21 residues pruned to eliminate duplicates Z: 54 41.878 2.264 0.937 0.434 0.925 0.642 CB 1.520 54 residues pruned to eliminate duplicates Z: 37 30.772 2.289 0.726 0.424 0.917 0.611 CB 1.533 37 residues pruned to eliminate duplicates Z: 37 36.884 2.338 0.918 0.422 0.917 0.722 CB 1.622 37 residues pruned to eliminate duplicates Z: 34 23.208 2.216 0.656 0.337 0.909 0.455 CB 1.448 42 residues pruned to eliminate duplicates Z: 20 21.121 2.235 0.795 0.421 0.895 0.579 CB 1.466 20 residues pruned to eliminate duplicates Z: 37 34.255 2.340 0.788 0.419 0.944 0.583 CB 1.573 37 residues pruned to eliminate duplicates Z: 38 34.302 2.307 0.866 0.401 0.946 0.595 CB 1.538 38 residues pruned to eliminate duplicates Z: 37 34.285 2.336 0.881 0.418 0.889 0.667 CB 1.593 37 residues pruned to eliminate duplicates Z: 36 33.613 2.321 0.739 0.448 0.971 0.657 CB 1.529 36 residues pruned to eliminate duplicates Z: 37 35.671 2.339 0.871 0.430 0.944 0.667 CB 1.547 37 residues pruned to eliminate duplicates Z: 54 38.526 2.238 0.887 0.419 0.906 0.585 CB 1.505 54 residues pruned to eliminate duplicates Z: 37 35.427 2.325 0.804 0.427 0.972 0.583 CB 1.561 37 residues pruned to eliminate duplicates Z: 38 31.068 2.249 0.845 0.403 0.919 0.541 CB 1.483 38 residues pruned to eliminate duplicates Z: 63 45.486 2.294 0.890 0.434 0.919 0.597 CB 1.552 63 residues pruned to eliminate duplicates Z: 76 48.483 2.222 0.854 0.498 0.907 0.667 CB 1.501 76 residues pruned to eliminate duplicates Z: 11 5.402 1.706 0.580 0.177 0.700 0.300 CB 1.338 7 residues pruned to eliminate duplicates Z: 6 2.902 1.730 0.483 0.146 0.600 0.200 CA 1.305 6 residues pruned to eliminate duplicates Z: 16 19.052 2.158 1.238 0.425 0.733 0.600 CB 1.502 16 residues pruned to eliminate duplicates Z: 26 32.527 2.221 1.150 0.500 0.880 0.680 CB 1.549 30 residues pruned to eliminate duplicates Z: 7 5.640 1.830 0.751 0.314 0.833 0.333 CB 1.059 7 residues pruned to eliminate duplicates Z: 16 23.995 2.216 0.962 0.455 0.933 0.733 CB 1.599 16 residues pruned to eliminate duplicates Z: 38 39.185 2.171 1.040 0.581 0.892 0.595 CB 1.509 38 residues pruned to eliminate duplicates Z: 38 37.900 2.160 1.026 0.569 0.892 0.595 CB 1.493 38 residues pruned to eliminate duplicates Z: 17 18.106 2.135 0.800 0.437 0.875 0.500 CB 1.438 17 residues pruned to eliminate duplicates Z: 38 40.721 2.174 1.028 0.597 0.919 0.649 CB 1.506 38 residues pruned to eliminate duplicates Z: 6 4.952 1.595 0.717 0.338 1.000 0.800 N 0.964 6 residues pruned to eliminate duplicates Z: 30 25.791 1.999 1.084 0.505 0.828 0.655 CB 1.381 30 residues pruned to eliminate duplicates Z: 22 35.481 2.127 0.992 0.740 0.952 0.667 CA 1.547 22 residues pruned to eliminate duplicates Z: 24 31.817 2.038 0.886 0.722 0.957 0.522 CB 1.477 24 residues pruned to eliminate duplicates Z: 11 15.204 1.831 0.681 0.693 1.000 0.800 CA 1.309 11 residues pruned to eliminate duplicates Z: 24 30.555 2.210 0.969 0.481 0.913 0.652 CB 1.634 24 residues pruned to eliminate duplicates Z: 50 48.452 2.283 0.941 0.581 0.918 0.653 CB 1.574 50 residues pruned to eliminate duplicates Z: 37 43.329 2.284 0.800 0.643 0.944 0.778 CB 1.627 37 residues pruned to eliminate duplicates Z: 55 47.299 2.241 0.997 0.551 0.870 0.704 CB 1.573 55 residues pruned to eliminate duplicates Z: 42 37.247 2.256 0.884 0.532 0.878 0.634 CB 1.511 42 residues pruned to eliminate duplicates Z: 31 43.269 2.307 1.154 0.611 0.900 0.667 CB 1.591 31 residues pruned to eliminate duplicates Z: 39 49.895 2.331 1.060 0.637 0.921 0.816 CB 1.610 39 residues pruned to eliminate duplicates Z: 39 46.298 2.324 0.885 0.640 0.895 0.842 CB 1.680 39 residues pruned to eliminate duplicates Z: 58 44.679 2.227 0.806 0.571 0.877 0.719 CB 1.566 58 residues pruned to eliminate duplicates Z: 54 51.541 2.279 0.917 0.584 0.906 0.698 CB 1.651 54 residues pruned to eliminate duplicates Z: 20 39.120 2.303 0.978 0.772 0.947 0.737 CA 1.635 20 residues pruned to eliminate duplicates Z: 57 49.334 2.296 0.874 0.616 0.875 0.714 CB 1.569 53 residues pruned to eliminate duplicates Z: 17 46.442 2.379 0.939 0.920 1.000 0.812 CB 1.773 17 residues pruned to eliminate duplicates Z: 29 48.483 2.422 1.163 0.691 0.893 0.679 CB 1.645 29 residues pruned to eliminate duplicates Z: 20 41.944 2.348 0.949 0.731 0.947 0.895 CB 1.803 20 residues pruned to eliminate duplicates Z: 54 60.470 2.320 1.050 0.642 0.943 0.698 CB 1.622 58 residues pruned to eliminate duplicates Z: 17 50.815 2.329 1.311 0.879 1.000 0.812 CB 1.711 17 residues pruned to eliminate duplicates Z: 31 41.882 2.399 0.955 0.646 0.867 0.700 CB 1.641 31 residues pruned to eliminate duplicates Z: 40 50.997 2.309 1.065 0.638 0.923 0.769 CB 1.631 40 residues pruned to eliminate duplicates Z: 36 55.514 2.406 1.122 0.682 0.914 0.771 CB 1.700 36 residues pruned to eliminate duplicates Z: 39 48.328 2.289 1.136 0.651 0.868 0.711 CB 1.604 39 residues pruned to eliminate duplicates Z: 28 52.544 2.374 1.284 0.717 0.926 0.741 CB 1.654 28 residues pruned to eliminate duplicates Z: 41 49.449 2.300 1.070 0.619 0.900 0.775 CB 1.631 41 residues pruned to eliminate duplicates Z: 40 52.916 2.305 1.194 0.645 0.923 0.718 CB 1.585 40 residues pruned to eliminate duplicates Z: 53 62.010 2.354 1.161 0.628 0.942 0.615 CB 1.591 53 residues pruned to eliminate duplicates Z: 32 37.968 2.275 0.931 0.588 0.871 0.645 CB 1.638 32 residues pruned to eliminate duplicates Z: 29 48.436 2.304 1.337 0.662 0.893 0.750 CB 1.638 29 residues pruned to eliminate duplicates Z: 24 34.797 2.206 1.047 0.626 0.913 0.696 CB 1.563 24 residues pruned to eliminate duplicates Z: 62 52.688 2.238 1.048 0.552 0.918 0.639 CB 1.524 62 residues pruned to eliminate duplicates Z: 66 45.138 2.226 0.921 0.483 0.862 0.646 CB 1.546 66 residues pruned to eliminate duplicates Z: 25 17.475 1.971 0.868 0.343 0.833 0.542 CB 1.379 25 residues pruned to eliminate duplicates Z: 19 16.596 1.946 0.791 0.407 0.889 0.500 CB 1.392 19 residues pruned to eliminate duplicates 112 residues left after pruning, divided into chains as follows: A: 38 B: 4 C: 70 CC for partial structure against native data = 37.02 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.482, Connect. = 0.716 for dens.mod. cycle 1 = 0.300, Contrast = 0.565, Connect. = 0.752 for dens.mod. cycle 2 = 0.300, Contrast = 0.669, Connect. = 0.786 for dens.mod. cycle 3 = 0.300, Contrast = 0.680, Connect. = 0.790 for dens.mod. cycle 4 = 0.300, Contrast = 0.695, Connect. = 0.794 for dens.mod. cycle 5 = 0.300, Contrast = 0.701, Connect. = 0.796 for dens.mod. cycle 6 = 0.300, Contrast = 0.708, Connect. = 0.797 for dens.mod. cycle 7 = 0.300, Contrast = 0.711, Connect. = 0.798 for dens.mod. cycle 8 = 0.300, Contrast = 0.714, Connect. = 0.800 for dens.mod. cycle 9 = 0.300, Contrast = 0.716, Connect. = 0.800 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 867 peaks > 0.5 sigma used to seed fragment search Space for about 186 unique residues taking solvent into account 177 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 50.095 2.352 1.055 0.919 1.000 0.882 CB 1.771 B: 38 35.443 2.143 0.847 0.553 0.919 0.514 CB 1.521 C: 18 44.458 2.329 0.993 0.898 1.000 0.882 CB 1.662 18 residues pruned to eliminate duplicates D: 17 46.047 2.412 0.896 0.896 1.000 0.750 CB 1.803 17 residues pruned to eliminate duplicates E: 18 38.734 2.305 0.779 0.915 0.941 0.882 CB 1.720 18 residues pruned to eliminate duplicates F: 56 50.134 2.288 0.886 0.587 0.891 0.618 CB 1.618 21 residues pruned to eliminate duplicates G: 66 47.520 2.212 0.899 0.521 0.923 0.615 CB 1.489 38 residues pruned to eliminate duplicates H: 18 45.194 2.305 1.015 0.930 1.000 0.941 CA 1.650 18 residues pruned to eliminate duplicates I: 18 40.311 2.301 0.751 0.914 1.000 0.882 CB 1.716 18 residues pruned to eliminate duplicates J: 17 49.921 2.425 0.977 0.920 1.000 0.812 CB 1.833 17 residues pruned to eliminate duplicates K: 9 42.357 2.512 1.338 0.796 1.000 1.000 CA 1.967 9 residues pruned to eliminate duplicates L: 18 46.417 2.299 1.097 0.917 1.000 0.941 CB 1.648 18 residues pruned to eliminate duplicates M: 20 16.657 2.083 0.820 0.358 0.789 0.368 CB 1.488 20 residues pruned to eliminate duplicates N: 75 47.510 2.172 0.923 0.499 0.919 0.622 CB 1.440 66 residues pruned to eliminate duplicates O: 38 33.719 2.242 0.924 0.512 0.838 0.622 CB 1.516 38 residues pruned to eliminate duplicates P: 11 22.527 2.290 0.658 0.747 1.000 0.700 CB 1.505 11 residues pruned to eliminate duplicates Q: 38 40.508 2.233 1.002 0.569 0.892 0.541 CB 1.563 39 residues pruned to eliminate duplicates R: 17 49.592 2.389 1.156 0.902 1.000 0.750 CA 1.717 18 residues pruned to eliminate duplicates S: 55 53.968 2.318 0.903 0.619 0.907 0.704 CB 1.640 52 residues pruned to eliminate duplicates T: 11 19.164 2.352 0.615 0.786 0.800 0.400 CA 1.551 11 residues pruned to eliminate duplicates U: 11 27.790 2.308 0.926 0.815 1.000 0.600 CA 1.503 11 residues pruned to eliminate duplicates V: 54 57.602 2.326 0.981 0.641 0.925 0.736 CB 1.628 54 residues pruned to eliminate duplicates W: 27 28.591 2.227 0.990 0.445 0.885 0.692 CB 1.513 27 residues pruned to eliminate duplicates X: 10 31.214 2.352 0.867 0.905 1.000 0.778 CA 1.687 10 residues pruned to eliminate duplicates Y: 11 23.417 2.306 0.730 0.810 0.900 0.600 CB 1.575 11 residues pruned to eliminate duplicates Z: 16 53.939 2.456 1.221 0.919 1.000 0.800 CB 1.799 20 residues pruned to eliminate duplicates Z: 56 53.651 2.299 0.933 0.600 0.909 0.727 CB 1.627 56 residues pruned to eliminate duplicates Z: 23 32.369 2.207 0.867 0.718 0.909 0.591 CB 1.512 23 residues pruned to eliminate duplicates Z: 11 25.722 2.324 0.705 0.856 1.000 0.700 CA 1.514 11 residues pruned to eliminate duplicates Z: 11 21.528 2.327 0.471 0.840 0.900 0.700 CA 1.649 11 residues pruned to eliminate duplicates Z: 36 33.425 2.258 0.708 0.421 1.000 0.543 CB 1.591 35 residues pruned to eliminate duplicates Z: 17 40.655 2.385 0.643 0.934 1.000 1.000 CA 1.809 17 residues pruned to eliminate duplicates Z: 9 23.947 2.319 1.252 0.706 0.875 0.750 CB 1.537 9 residues pruned to eliminate duplicates Z: 54 56.379 2.365 1.009 0.621 0.887 0.717 CB 1.640 54 residues pruned to eliminate duplicates Z: 37 32.308 2.255 0.700 0.432 1.000 0.583 CB 1.507 37 residues pruned to eliminate duplicates Z: 56 38.799 2.208 0.782 0.509 0.873 0.564 CB 1.510 53 residues pruned to eliminate duplicates Z: 11 31.160 2.332 0.865 0.852 1.000 0.700 CA 1.675 11 residues pruned to eliminate duplicates Z: 23 36.469 2.127 1.112 0.734 0.909 0.727 CB 1.543 23 residues pruned to eliminate duplicates Z: 17 22.473 2.208 0.731 0.525 0.875 0.625 CB 1.639 17 residues pruned to eliminate duplicates Z: 10 30.994 2.351 1.246 0.663 0.889 0.778 CB 1.892 10 residues pruned to eliminate duplicates Z: 55 54.816 2.343 1.013 0.584 0.907 0.685 CB 1.608 55 residues pruned to eliminate duplicates Z: 12 23.110 2.042 0.601 0.827 1.000 0.818 CB 1.607 12 residues pruned to eliminate duplicates Z: 55 49.052 2.331 0.869 0.566 0.889 0.593 CB 1.617 55 residues pruned to eliminate duplicates Z: 76 50.486 2.215 0.922 0.494 0.933 0.600 CB 1.476 75 residues pruned to eliminate duplicates Z: 14 22.852 1.948 0.766 0.857 1.000 0.769 CB 1.358 14 residues pruned to eliminate duplicates Z: 35 28.926 2.241 0.693 0.456 0.912 0.559 CB 1.500 35 residues pruned to eliminate duplicates Z: 33 39.578 2.246 0.934 0.540 0.969 0.625 CB 1.599 35 residues pruned to eliminate duplicates Z: 11 19.882 2.065 0.461 0.857 1.000 0.900 CA 1.536 11 residues pruned to eliminate duplicates Z: 11 23.102 2.367 0.488 0.803 1.000 0.400 CA 1.592 11 residues pruned to eliminate duplicates Z: 11 4.781 1.534 0.959 0.349 0.600 0.300 CA 0.988 Z: 21 12.891 1.899 0.769 0.248 0.850 0.550 CB 1.349 21 residues pruned to eliminate duplicates Z: 20 39.946 2.274 0.875 0.790 0.947 0.895 CB 1.758 20 residues pruned to eliminate duplicates Z: 37 39.303 2.293 1.091 0.539 0.889 0.667 CB 1.479 37 residues pruned to eliminate duplicates Z: 15 10.582 2.044 0.592 0.373 0.786 0.500 CB 1.267 15 residues pruned to eliminate duplicates Z: 26 33.210 2.200 1.130 0.570 0.840 0.600 CB 1.577 26 residues pruned to eliminate duplicates Z: 26 32.487 2.218 1.119 0.499 0.880 0.600 CB 1.572 26 residues pruned to eliminate duplicates Z: 6 7.400 1.951 0.538 0.585 0.800 0.800 CA 1.271 6 residues pruned to eliminate duplicates Z: 40 43.402 2.349 0.769 0.592 0.897 0.692 CB 1.706 40 residues pruned to eliminate duplicates Z: 8 4.502 1.620 0.753 0.376 0.857 0.571 CB 0.798 16 residues pruned to eliminate duplicates Z: 11 20.447 2.327 0.670 0.796 0.800 0.700 CA 1.604 11 residues pruned to eliminate duplicates Z: 13 26.506 2.044 0.914 0.826 1.000 0.750 CB 1.475 13 residues pruned to eliminate duplicates Z: 39 54.161 2.370 0.980 0.632 0.947 0.763 CB 1.746 39 residues pruned to eliminate duplicates Z: 12 22.406 2.122 0.523 0.848 1.000 0.727 CA 1.550 12 residues pruned to eliminate duplicates Z: 21 37.686 2.229 1.101 0.720 0.850 0.650 CA 1.735 22 residues pruned to eliminate duplicates Z: 14 20.551 1.930 0.718 0.862 0.923 0.846 CA 1.367 13 residues pruned to eliminate duplicates Z: 17 48.229 2.308 1.184 0.917 1.000 0.938 CA 1.689 17 residues pruned to eliminate duplicates Z: 10 16.151 2.353 0.685 0.748 0.667 0.222 CB 1.633 10 residues pruned to eliminate duplicates Z: 11 9.620 1.871 0.798 0.354 0.900 0.400 CA 1.176 11 residues pruned to eliminate duplicates Z: 16 16.671 2.025 0.699 0.488 0.867 0.533 CA 1.461 16 residues pruned to eliminate duplicates Z: 13 25.406 2.057 0.791 0.844 1.000 0.500 CA 1.481 13 residues pruned to eliminate duplicates Z: 15 27.683 2.290 0.928 0.585 0.929 0.643 CB 1.664 15 residues pruned to eliminate duplicates Z: 18 14.085 1.895 0.690 0.322 0.941 0.529 CB 1.379 18 residues pruned to eliminate duplicates Z: 37 32.326 2.234 0.794 0.411 0.972 0.611 CB 1.517 37 residues pruned to eliminate duplicates Z: 30 29.116 2.236 0.595 0.493 1.000 0.586 CB 1.526 30 residues pruned to eliminate duplicates Z: 58 56.505 2.294 0.964 0.604 0.947 0.596 CB 1.588 55 residues pruned to eliminate duplicates Z: 8 4.690 1.584 0.488 0.385 0.714 0.571 CB 1.190 8 residues pruned to eliminate duplicates Z: 19 17.613 2.071 0.798 0.423 0.833 0.556 CB 1.449 19 residues pruned to eliminate duplicates Z: 14 20.568 2.170 0.750 0.562 0.923 0.692 CB 1.532 14 residues pruned to eliminate duplicates Z: 13 11.870 1.879 0.427 0.633 0.833 0.583 CB 1.353 Z: 20 23.638 2.188 0.772 0.539 0.789 0.632 CB 1.705 20 residues pruned to eliminate duplicates Z: 16 52.646 2.454 1.305 0.918 1.000 0.800 CB 1.694 16 residues pruned to eliminate duplicates Z: 38 34.281 2.189 0.833 0.449 0.973 0.703 CB 1.521 38 residues pruned to eliminate duplicates Z: 9 7.498 1.747 0.452 0.370 0.875 0.500 CB 1.373 9 residues pruned to eliminate duplicates Z: 46 34.518 2.105 0.953 0.503 0.911 0.622 CB 1.370 46 residues pruned to eliminate duplicates Z: 52 34.852 2.205 0.778 0.416 0.922 0.647 CB 1.474 52 residues pruned to eliminate duplicates Z: 13 24.164 2.007 0.823 0.849 1.000 0.750 CB 1.413 13 residues pruned to eliminate duplicates Z: 20 14.487 1.812 0.764 0.420 0.789 0.421 CB 1.431 20 residues pruned to eliminate duplicates Z: 30 25.820 2.120 0.806 0.434 0.966 0.586 CB 1.389 30 residues pruned to eliminate duplicates Z: 18 28.865 2.195 0.413 0.946 1.000 1.000 CB 1.561 18 residues pruned to eliminate duplicates Z: 8 9.412 1.725 0.907 0.428 1.000 0.714 CB 1.166 8 residues pruned to eliminate duplicates Z: 28 20.337 2.137 0.745 0.424 0.815 0.519 CB 1.394 28 residues pruned to eliminate duplicates Z: 34 28.728 2.210 0.741 0.426 0.939 0.606 CB 1.494 34 residues pruned to eliminate duplicates Z: 12 21.132 2.045 0.705 0.850 0.909 0.545 CB 1.488 12 residues pruned to eliminate duplicates Z: 18 20.235 2.149 0.706 0.428 0.882 0.529 CB 1.635 18 residues pruned to eliminate duplicates Z: 36 33.378 2.239 0.796 0.476 0.943 0.657 CB 1.525 36 residues pruned to eliminate duplicates Z: 13 22.643 1.932 1.184 0.625 0.917 0.750 CB 1.502 13 residues pruned to eliminate duplicates Z: 40 52.975 2.366 1.086 0.654 0.872 0.718 CB 1.708 40 residues pruned to eliminate duplicates Z: 8 8.649 1.740 1.122 0.583 1.000 0.857 CB 0.818 Z: 13 17.060 1.965 0.363 0.803 1.000 0.833 CA 1.411 13 residues pruned to eliminate duplicates Z: 14 20.963 1.894 0.835 0.861 0.923 0.615 CB 1.331 14 residues pruned to eliminate duplicates Z: 14 18.799 1.857 0.699 0.868 0.923 0.846 CA 1.309 14 residues pruned to eliminate duplicates Z: 19 27.897 2.172 0.815 0.578 0.944 0.667 CB 1.639 19 residues pruned to eliminate duplicates Z: 57 43.419 2.240 0.776 0.537 0.893 0.679 CB 1.576 57 residues pruned to eliminate duplicates Z: 7 3.268 1.570 0.274 0.330 0.667 0.500 CB 1.205 Z: 37 33.979 2.227 0.903 0.419 0.944 0.639 CB 1.539 37 residues pruned to eliminate duplicates Z: 11 22.870 1.971 0.781 0.910 1.000 0.800 CB 1.461 11 residues pruned to eliminate duplicates Z: 28 34.002 2.275 0.895 0.559 0.926 0.778 CB 1.548 28 residues pruned to eliminate duplicates Z: 13 15.346 1.876 0.506 0.767 0.917 0.750 CA 1.350 13 residues pruned to eliminate duplicates Z: 17 53.433 2.374 1.312 0.908 1.000 0.688 CB 1.729 19 residues pruned to eliminate duplicates Z: 10 8.552 1.742 0.672 0.562 0.889 0.667 CB 1.037 11 residues pruned to eliminate duplicates Z: 36 30.597 2.185 0.768 0.447 0.943 0.714 CB 1.500 36 residues pruned to eliminate duplicates Z: 57 52.646 2.317 0.841 0.601 0.929 0.625 CB 1.614 57 residues pruned to eliminate duplicates Z: 33 27.904 2.198 0.736 0.431 0.906 0.594 CB 1.532 33 residues pruned to eliminate duplicates Z: 24 25.672 2.169 0.652 0.581 0.913 0.739 CB 1.514 24 residues pruned to eliminate duplicates Z: 7 4.913 1.689 0.424 0.476 0.833 0.667 CB 1.024 6 residues pruned to eliminate duplicates Z: 55 48.697 2.284 0.830 0.596 0.926 0.741 CB 1.561 55 residues pruned to eliminate duplicates Z: 8 10.603 2.012 0.503 0.428 1.000 0.857 CB 1.429 8 residues pruned to eliminate duplicates Z: 26 30.214 2.140 0.890 0.569 0.960 0.680 CB 1.456 26 residues pruned to eliminate duplicates Z: 12 20.414 1.802 0.870 0.883 1.000 0.727 CA 1.321 12 residues pruned to eliminate duplicates Z: 9 6.272 1.853 0.555 0.337 0.875 0.500 CB 1.050 9 residues pruned to eliminate duplicates Z: 34 29.644 2.192 0.702 0.467 0.970 0.485 CB 1.475 34 residues pruned to eliminate duplicates Z: 7 6.220 1.874 0.532 0.846 0.833 0.833 CB 0.788 7 residues pruned to eliminate duplicates Z: 18 18.364 1.948 0.774 0.707 0.824 0.529 CB 1.296 18 residues pruned to eliminate duplicates Z: 6 8.601 2.015 0.587 0.269 1.000 0.800 CA 1.563 6 residues pruned to eliminate duplicates Z: 6 6.693 1.635 0.775 0.715 1.000 0.800 N 0.848 6 residues pruned to eliminate duplicates Z: 13 18.265 2.183 0.830 0.579 0.833 0.583 CB 1.467 13 residues pruned to eliminate duplicates Z: 21 24.684 2.196 0.519 0.589 0.900 0.800 CB 1.689 21 residues pruned to eliminate duplicates Z: 38 38.315 2.180 0.964 0.630 0.892 0.622 CB 1.460 38 residues pruned to eliminate duplicates Z: 34 25.233 2.108 0.922 0.430 0.848 0.606 CB 1.374 34 residues pruned to eliminate duplicates Z: 8 5.387 1.533 0.782 0.351 0.857 0.429 N 1.022 Z: 7 3.324 1.578 0.101 0.254 0.833 0.333 N 1.244 Z: 19 20.318 2.108 0.661 0.369 1.000 0.667 CB 1.574 19 residues pruned to eliminate duplicates Z: 51 49.697 2.253 0.820 0.594 0.980 0.680 CB 1.599 51 residues pruned to eliminate duplicates Z: 29 42.742 2.267 0.942 0.656 0.929 0.786 CB 1.709 29 residues pruned to eliminate duplicates Z: 8 7.734 2.051 0.630 0.183 0.857 0.571 CA 1.494 8 residues pruned to eliminate duplicates Z: 7 3.902 1.558 0.241 0.364 1.000 0.667 CB 0.954 Z: 14 24.418 2.295 0.792 0.548 1.000 0.615 CB 1.571 14 residues pruned to eliminate duplicates Z: 10 4.643 1.699 -0.125 0.429 0.778 0.556 CB 1.439 10 residues pruned to eliminate duplicates Z: 7 4.003 1.450 0.260 0.472 1.000 0.667 O 0.921 7 residues pruned to eliminate duplicates Z: 75 57.201 2.274 0.857 0.546 0.946 0.689 CB 1.591 83 residues pruned to eliminate duplicates Z: 18 7.652 1.733 0.527 0.323 0.706 0.353 CB 1.207 18 residues pruned to eliminate duplicates Z: 8 10.175 1.938 0.797 0.417 0.857 0.429 CA 1.406 10 residues pruned to eliminate duplicates Z: 11 26.275 2.116 1.196 0.626 1.000 0.600 CB 1.589 11 residues pruned to eliminate duplicates Z: 9 4.564 1.551 0.002 0.653 0.875 0.625 N 1.029 Z: 12 34.331 2.261 1.405 0.889 0.909 0.727 CB 1.508 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 4.007 1.827 0.601 0.204 0.714 0.429 CA 1.029 8 residues pruned to eliminate duplicates Z: 26 33.102 2.288 1.132 0.509 0.880 0.640 CB 1.529 26 residues pruned to eliminate duplicates Z: 8 4.448 1.827 0.526 0.196 0.857 0.429 CB 1.012 8 residues pruned to eliminate duplicates Z: 76 49.263 2.218 0.907 0.489 0.893 0.653 CB 1.521 76 residues pruned to eliminate duplicates 6 1.864 1.519 0.353 0.288 0.600 0.000 CA 0.857 ? Z: 6 6.402 1.660 1.256 0.441 0.800 0.600 CA 1.016 6 residues pruned to eliminate duplicates Z: 64 40.576 2.244 0.794 0.417 0.921 0.603 CB 1.504 64 residues pruned to eliminate duplicates Z: 26 31.144 2.266 1.135 0.454 0.880 0.560 CB 1.533 26 residues pruned to eliminate duplicates Z: 54 36.997 2.220 0.820 0.395 0.925 0.623 CB 1.520 54 residues pruned to eliminate duplicates Z: 8 5.949 1.759 0.525 0.401 0.857 0.571 CB 1.085 8 residues pruned to eliminate duplicates Z: 16 21.661 2.207 0.774 0.493 0.933 0.600 CB 1.541 16 residues pruned to eliminate duplicates Z: 29 31.202 2.180 1.111 0.492 0.857 0.714 CB 1.506 29 residues pruned to eliminate duplicates Z: 39 34.083 2.187 0.862 0.531 0.895 0.553 CB 1.472 39 residues pruned to eliminate duplicates Z: 11 26.328 2.297 1.246 0.731 0.800 0.800 CB 1.639 11 residues pruned to eliminate duplicates Z: 26 31.381 2.251 1.000 0.502 0.880 0.640 CB 1.580 26 residues pruned to eliminate duplicates Z: 23 34.692 2.168 0.920 0.747 0.909 0.682 CB 1.567 23 residues pruned to eliminate duplicates Z: 26 32.962 2.263 1.233 0.492 0.840 0.600 CB 1.566 26 residues pruned to eliminate duplicates Z: 9 48.832 2.554 1.600 0.793 1.000 0.875 CA 2.011 9 residues pruned to eliminate duplicates Z: 23 36.725 2.188 1.022 0.709 0.955 0.500 CB 1.533 23 residues pruned to eliminate duplicates Z: 38 35.006 2.204 0.816 0.563 0.892 0.595 CB 1.516 38 residues pruned to eliminate duplicates Z: 23 32.178 2.187 0.972 0.671 0.864 0.545 CB 1.573 23 residues pruned to eliminate duplicates Z: 23 29.323 2.165 0.902 0.679 0.864 0.545 CB 1.491 23 residues pruned to eliminate duplicates Z: 38 35.477 2.199 0.924 0.542 0.892 0.568 CB 1.483 38 residues pruned to eliminate duplicates Z: 24 30.270 2.118 0.943 0.696 0.913 0.522 CB 1.404 24 residues pruned to eliminate duplicates Z: 22 38.947 2.249 1.033 0.728 0.952 0.524 CB 1.590 22 residues pruned to eliminate duplicates Z: 13 21.766 2.025 0.813 0.866 0.917 0.500 CB 1.367 14 residues pruned to eliminate duplicates Z: 14 19.816 1.879 0.888 0.878 1.000 0.538 CB 1.125 14 residues pruned to eliminate duplicates Z: 38 40.180 2.208 0.992 0.613 0.892 0.568 CB 1.513 37 residues pruned to eliminate duplicates Z: 13 18.548 2.017 0.664 0.808 0.833 0.417 CB 1.463 13 residues pruned to eliminate duplicates Z: 27 28.042 2.097 0.976 0.558 0.808 0.423 CB 1.554 27 residues pruned to eliminate duplicates Z: 22 38.616 2.216 1.021 0.754 1.000 0.667 CB 1.500 22 residues pruned to eliminate duplicates Z: 23 36.706 2.185 1.002 0.710 0.955 0.682 CB 1.549 23 residues pruned to eliminate duplicates Z: 22 38.264 2.239 0.954 0.740 0.952 0.810 CB 1.615 22 residues pruned to eliminate duplicates Z: 17 9.944 1.680 0.852 0.243 0.812 0.312 CA 1.324 17 residues pruned to eliminate duplicates Z: 35 41.105 2.240 1.008 0.515 0.941 0.529 CB 1.640 35 residues pruned to eliminate duplicates Z: 57 52.813 2.310 0.958 0.582 0.911 0.643 CB 1.583 57 residues pruned to eliminate duplicates Z: 51 44.985 2.289 0.868 0.579 0.880 0.700 CB 1.567 51 residues pruned to eliminate duplicates Z: 60 49.129 2.296 0.857 0.559 0.898 0.729 CB 1.577 60 residues pruned to eliminate duplicates Z: 28 47.453 2.450 1.022 0.674 0.926 0.778 CB 1.696 28 residues pruned to eliminate duplicates Z: 55 51.554 2.301 0.984 0.570 0.907 0.704 CB 1.583 55 residues pruned to eliminate duplicates Z: 29 38.320 2.355 0.910 0.646 0.893 0.786 CB 1.574 29 residues pruned to eliminate duplicates Z: 30 47.452 2.389 1.115 0.667 0.897 0.759 CB 1.667 30 residues pruned to eliminate duplicates Z: 59 47.821 2.302 0.763 0.559 0.914 0.690 CB 1.598 59 residues pruned to eliminate duplicates Z: 29 46.069 2.361 0.963 0.703 0.964 0.821 CB 1.620 29 residues pruned to eliminate duplicates Z: 54 55.929 2.342 0.917 0.617 0.943 0.736 CB 1.624 54 residues pruned to eliminate duplicates Z: 33 38.222 2.333 0.910 0.591 0.875 0.719 CB 1.588 33 residues pruned to eliminate duplicates Z: 28 52.533 2.450 1.017 0.707 1.000 0.741 CB 1.696 28 residues pruned to eliminate duplicates Z: 42 47.789 2.311 0.931 0.610 0.927 0.780 CB 1.625 42 residues pruned to eliminate duplicates Z: 55 55.564 2.346 0.997 0.618 0.889 0.667 CB 1.624 55 residues pruned to eliminate duplicates Z: 29 45.953 2.370 1.018 0.706 0.929 0.857 CB 1.622 29 residues pruned to eliminate duplicates Z: 55 55.559 2.312 0.973 0.641 0.907 0.685 CB 1.600 55 residues pruned to eliminate duplicates Z: 39 53.701 2.342 0.992 0.647 0.947 0.711 CB 1.719 39 residues pruned to eliminate duplicates Z: 40 48.515 2.338 0.991 0.635 0.872 0.795 CB 1.686 40 residues pruned to eliminate duplicates Z: 58 52.008 2.285 0.895 0.628 0.895 0.737 CB 1.576 58 residues pruned to eliminate duplicates Z: 56 51.944 2.314 0.941 0.618 0.873 0.709 CB 1.599 56 residues pruned to eliminate duplicates Z: 54 53.327 2.324 0.966 0.624 0.887 0.717 CB 1.608 54 residues pruned to eliminate duplicates Z: 19 40.841 2.360 0.816 0.781 0.944 0.833 CA 1.856 19 residues pruned to eliminate duplicates Z: 38 53.698 2.398 1.017 0.667 0.892 0.784 CB 1.753 38 residues pruned to eliminate duplicates Z: 42 51.676 2.321 1.069 0.623 0.902 0.805 CB 1.658 42 residues pruned to eliminate duplicates Z: 55 60.822 2.307 1.084 0.644 0.944 0.722 CB 1.593 55 residues pruned to eliminate duplicates Z: 29 47.414 2.333 1.118 0.682 0.964 0.857 CB 1.591 29 residues pruned to eliminate duplicates Z: 22 42.882 2.322 1.022 0.709 0.952 0.714 CA 1.732 22 residues pruned to eliminate duplicates Z: 40 50.965 2.378 1.050 0.638 0.872 0.795 CB 1.688 40 residues pruned to eliminate duplicates Z: 31 43.316 2.309 1.074 0.646 0.900 0.700 CB 1.601 31 residues pruned to eliminate duplicates Z: 55 52.403 2.298 0.961 0.605 0.889 0.667 CB 1.612 55 residues pruned to eliminate duplicates Z: 28 26.024 2.184 0.796 0.430 0.963 0.481 CB 1.426 28 residues pruned to eliminate duplicates Z: 21 26.489 2.298 0.783 0.504 0.950 0.450 CB 1.515 21 residues pruned to eliminate duplicates Z: 31 28.436 2.261 0.748 0.408 0.933 0.433 CB 1.550 31 residues pruned to eliminate duplicates Z: 37 27.661 2.231 0.695 0.411 0.917 0.611 CB 1.459 37 residues pruned to eliminate duplicates Z: 32 27.214 2.247 0.749 0.407 0.903 0.613 CB 1.519 32 residues pruned to eliminate duplicates Z: 37 27.711 2.217 0.616 0.409 0.944 0.500 CB 1.502 37 residues pruned to eliminate duplicates Z: 37 32.528 2.267 0.743 0.415 0.972 0.556 CB 1.542 37 residues pruned to eliminate duplicates Z: 36 29.594 2.232 0.671 0.435 0.943 0.543 CB 1.522 36 residues pruned to eliminate duplicates Z: 36 34.543 2.269 0.809 0.431 1.000 0.571 CB 1.527 36 residues pruned to eliminate duplicates Z: 33 32.432 2.251 0.785 0.435 1.000 0.562 CB 1.526 33 residues pruned to eliminate duplicates Z: 32 31.195 2.244 0.866 0.402 0.968 0.516 CB 1.533 32 residues pruned to eliminate duplicates Z: 36 31.640 2.248 0.804 0.420 0.943 0.514 CB 1.520 36 residues pruned to eliminate duplicates Z: 38 31.922 2.224 0.892 0.391 0.919 0.622 CB 1.523 38 residues pruned to eliminate duplicates Z: 32 29.223 2.235 0.785 0.411 0.968 0.677 CB 1.492 32 residues pruned to eliminate duplicates Z: 25 28.971 2.262 0.752 0.472 1.000 0.625 CB 1.534 25 residues pruned to eliminate duplicates Z: 56 35.153 2.200 0.781 0.407 0.909 0.582 CB 1.468 56 residues pruned to eliminate duplicates Z: 36 29.356 2.239 0.692 0.432 0.914 0.629 CB 1.537 36 residues pruned to eliminate duplicates Z: 29 30.758 2.305 0.734 0.469 0.964 0.607 CB 1.556 29 residues pruned to eliminate duplicates Z: 60 41.039 2.246 0.744 0.462 0.949 0.525 CB 1.493 60 residues pruned to eliminate duplicates Z: 81 59.537 2.296 0.847 0.555 0.950 0.688 CB 1.565 76 residues pruned to eliminate duplicates 6 1.182 1.850 1.099 0.260 0.600 0.200 CB 0.298 ? Z: 6 3.217 1.813 0.370 0.272 0.800 0.400 CA 0.937 6 residues pruned to eliminate duplicates Z: 54 54.950 2.397 0.961 0.575 0.906 0.698 CB 1.650 54 residues pruned to eliminate duplicates Z: 54 54.931 2.352 0.929 0.606 0.925 0.736 CB 1.627 54 residues pruned to eliminate duplicates Z: 34 41.063 2.307 0.915 0.514 0.939 0.576 CB 1.698 34 residues pruned to eliminate duplicates Z: 53 52.500 2.387 0.834 0.575 0.923 0.596 CB 1.677 54 residues pruned to eliminate duplicates 6 1.773 1.301 0.933 0.276 0.800 0.600 CB 0.508 ? Z: 7 5.059 1.541 0.433 0.499 1.000 0.667 CB 0.936 7 residues pruned to eliminate duplicates Z: 38 37.693 2.278 0.871 0.470 0.946 0.595 CB 1.585 38 residues pruned to eliminate duplicates 82 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 70 CC for partial structure against native data = 24.87 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.494, Connect. = 0.695 for dens.mod. cycle 1 = 0.300, Contrast = 0.589, Connect. = 0.735 for dens.mod. cycle 2 = 0.300, Contrast = 0.682, Connect. = 0.774 for dens.mod. cycle 3 = 0.300, Contrast = 0.694, Connect. = 0.780 for dens.mod. cycle 4 = 0.300, Contrast = 0.706, Connect. = 0.785 for dens.mod. cycle 5 TimeTaking 65.52