null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 14:35:16 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: ./2isb-1.7-parrot-hancs/2isb-1.7-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2isb-1.7-parrot-hancs/2isb-1.7-parrot-hancs.ins Phases from ./2isb-1.7-parrot-hancs/2isb-1.7-parrot-hancs.phi Native data from ./2isb-1.7-parrot-hancs/2isb-1.7-parrot-hancs.hkl Listing output to ./2isb-1.7-parrot-hancs/2isb-1.7-parrot-hancs.lst Phases output to ./2isb-1.7-parrot-hancs/2isb-1.7-parrot-hancs.phs Poly-Ala trace output to ./2isb-1.7-parrot-hancs/2isb-1.7-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 43 21 2 Allowed origin shift code: 9 25906 Reflections read from file ./2isb-1.7-parrot-hancs/2isb-1.7-parrot-hancs.phi 25906 Reflections read from file ./2isb-1.7-parrot-hancs/2isb-1.7-parrot-hancs.hkl 25906 Unique data, highest resolution = 1.660 Angstroms Anisotropic scaling: intensities multiplied by 0.000292h^2 +0.000292k^2 -0.000048l^2 +0.000000kl +0.000000hl +0.000000hk 32 Reflections with d > 1.860 and 0 in range 1.860 > d > 1.660 added Density sharpening factor set to 1.26 Fourier grid = 128 x 128 x 35 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.724 = 0.300, Contrast = 0.568, Connect. = 0.783 for dens.mod. cycle 1 = 0.300, Contrast = 0.659, Connect. = 0.794 for dens.mod. cycle 2 = 0.300, Contrast = 0.745, Connect. = 0.808 for dens.mod. cycle 3 = 0.300, Contrast = 0.764, Connect. = 0.813 for dens.mod. cycle 4 = 0.300, Contrast = 0.772, Connect. = 0.816 for dens.mod. cycle 5 = 0.300, Contrast = 0.777, Connect. = 0.817 for dens.mod. cycle 6 = 0.300, Contrast = 0.780, Connect. = 0.818 for dens.mod. cycle 7 = 0.300, Contrast = 0.782, Connect. = 0.819 for dens.mod. cycle 8 = 0.300, Contrast = 0.783, Connect. = 0.819 for dens.mod. cycle 9 = 0.300, Contrast = 0.784, Connect. = 0.820 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 957 peaks > 0.5 sigma used to seed fragment search Space for about 231 unique residues taking solvent into account 228 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 37.835 2.292 0.697 0.883 1.000 0.929 CB 1.879 B: 10 26.111 2.359 1.346 0.679 0.889 0.667 CB 1.501 C: 42 46.119 2.253 1.125 0.570 0.902 0.683 CB 1.558 15 residues pruned to eliminate duplicates D: 14 39.696 2.315 0.827 0.900 1.000 0.923 CB 1.860 14 residues pruned to eliminate duplicates E: 11 16.755 2.247 0.540 0.877 0.900 0.800 CB 1.235 F: 15 35.589 2.254 0.784 0.869 1.000 0.857 CA 1.728 15 residues pruned to eliminate duplicates G: 13 43.876 2.380 0.924 0.944 1.000 1.000 CB 1.916 13 residues pruned to eliminate duplicates H: 25 13.977 1.986 0.883 0.312 0.708 0.542 CB 1.326 I: 15 41.372 2.303 0.841 0.878 1.000 0.857 CB 1.893 15 residues pruned to eliminate duplicates J: 7 8.595 1.654 0.711 0.779 0.833 0.333 C 1.163 K: 15 27.681 2.425 1.226 0.364 0.929 0.714 CB 1.709 7 residues pruned to eliminate duplicates L: 10 24.613 2.317 0.863 0.850 1.000 0.889 CB 1.408 11 residues pruned to eliminate duplicates M: 14 48.711 2.360 1.128 0.937 1.000 0.923 CB 1.873 14 residues pruned to eliminate duplicates N: 11 20.330 2.215 0.593 0.869 0.900 0.600 CB 1.479 11 residues pruned to eliminate duplicates O: 12 16.553 2.095 1.144 0.517 0.727 0.545 CA 1.502 12 residues pruned to eliminate duplicates P: 34 25.269 2.126 0.566 0.485 0.879 0.606 CB 1.527 Q: 17 20.821 2.231 0.934 0.301 0.938 0.500 CB 1.606 17 residues pruned to eliminate duplicates R: 46 43.924 2.238 1.030 0.556 0.889 0.644 CB 1.535 43 residues pruned to eliminate duplicates S: 17 34.453 2.031 1.046 0.830 1.000 0.625 CA 1.558 11 residues pruned to eliminate duplicates T: 16 35.869 2.159 0.892 0.881 1.000 0.800 CB 1.642 16 residues pruned to eliminate duplicates U: 59 48.552 2.244 0.925 0.566 0.897 0.690 CB 1.544 43 residues pruned to eliminate duplicates V: 14 48.365 2.357 1.122 0.938 1.000 0.923 CB 1.865 14 residues pruned to eliminate duplicates W: 8 17.341 2.198 0.430 0.867 1.000 0.571 CB 1.525 8 residues pruned to eliminate duplicates X: 15 34.957 2.237 0.699 0.937 1.000 0.929 CA 1.710 15 residues pruned to eliminate duplicates Y: 12 22.307 2.026 0.750 0.821 1.000 0.636 CB 1.436 12 residues pruned to eliminate duplicates Z: 9 24.622 2.404 0.602 0.833 1.000 1.000 CB 1.696 9 residues pruned to eliminate duplicates Z: 21 26.009 2.141 0.921 0.561 0.900 0.800 CB 1.481 21 residues pruned to eliminate duplicates Z: 20 23.035 2.188 0.694 0.555 0.842 0.579 CB 1.604 20 residues pruned to eliminate duplicates Z: 13 50.150 2.413 1.193 0.951 1.000 1.000 CB 1.886 13 residues pruned to eliminate duplicates Z: 16 23.691 2.057 0.535 0.862 0.933 0.600 CB 1.523 16 residues pruned to eliminate duplicates Z: 6 8.263 1.899 1.473 0.474 0.600 0.600 N 1.346 6 residues pruned to eliminate duplicates Z: 16 33.993 2.092 0.887 0.854 1.000 0.733 CB 1.643 30 residues pruned to eliminate duplicates Z: 19 18.830 2.102 1.157 0.311 0.833 0.444 CB 1.447 19 residues pruned to eliminate duplicates Z: 15 9.105 1.950 0.651 0.391 0.857 0.500 CB 0.990 Z: 9 8.041 2.009 0.166 0.815 0.750 0.500 CB 1.231 9 residues pruned to eliminate duplicates Z: 22 19.195 2.040 0.534 0.504 0.905 0.667 CB 1.473 26 residues pruned to eliminate duplicates Z: 11 16.683 2.132 0.384 0.849 0.900 0.900 CB 1.473 10 residues pruned to eliminate duplicates Z: 9 11.582 1.808 0.360 0.802 0.875 0.625 CA 1.462 9 residues pruned to eliminate duplicates Z: 10 12.151 1.933 0.327 0.845 0.889 0.667 CB 1.321 10 residues pruned to eliminate duplicates Z: 18 18.850 2.141 0.763 0.587 0.824 0.765 CB 1.354 18 residues pruned to eliminate duplicates Z: 8 15.114 2.104 0.589 0.855 0.857 0.714 CA 1.471 8 residues pruned to eliminate duplicates Z: 59 47.042 2.237 0.926 0.560 0.862 0.707 CB 1.570 61 residues pruned to eliminate duplicates Z: 13 14.795 1.843 0.576 0.744 0.833 0.667 CB 1.418 13 residues pruned to eliminate duplicates Z: 17 27.290 2.007 0.746 0.843 0.938 0.750 CB 1.546 17 residues pruned to eliminate duplicates Z: 11 19.930 2.148 0.779 0.793 0.900 0.600 CB 1.417 11 residues pruned to eliminate duplicates Z: 21 20.948 2.062 1.155 0.364 0.850 0.500 CB 1.435 21 residues pruned to eliminate duplicates Z: 12 11.760 1.949 1.247 0.324 0.727 0.545 CB 1.351 12 residues pruned to eliminate duplicates Z: 11 14.865 2.078 0.735 0.594 0.800 0.800 CB 1.490 11 residues pruned to eliminate duplicates Z: 17 12.732 1.973 0.736 0.326 0.812 0.375 CB 1.385 17 residues pruned to eliminate duplicates Z: 10 19.001 2.257 0.384 0.836 0.889 0.889 CB 1.707 10 residues pruned to eliminate duplicates Z: 21 24.629 2.089 0.801 0.618 0.950 0.800 CB 1.378 21 residues pruned to eliminate duplicates Z: 20 24.065 2.095 0.693 0.548 0.947 0.684 CB 1.568 20 residues pruned to eliminate duplicates Z: 44 38.852 2.220 0.837 0.549 0.907 0.674 CB 1.527 44 residues pruned to eliminate duplicates Z: 47 52.162 2.248 1.139 0.604 0.935 0.783 CB 1.550 44 residues pruned to eliminate duplicates Z: 18 10.379 1.888 0.942 0.308 0.647 0.471 CB 1.314 18 residues pruned to eliminate duplicates Z: 8 14.523 2.103 0.538 0.856 0.857 0.571 CB 1.460 8 residues pruned to eliminate duplicates Z: 56 47.919 2.221 0.872 0.585 0.909 0.727 CB 1.576 56 residues pruned to eliminate duplicates Z: 11 18.163 2.132 1.310 0.708 0.800 0.600 CB 1.207 11 residues pruned to eliminate duplicates Z: 9 8.449 1.427 0.831 0.593 0.875 0.750 O 1.196 9 residues pruned to eliminate duplicates Z: 40 38.809 2.252 0.912 0.573 0.897 0.615 CB 1.499 40 residues pruned to eliminate duplicates Z: 17 20.749 1.974 0.353 0.877 1.000 0.688 CB 1.410 17 residues pruned to eliminate duplicates Z: 21 28.228 2.184 1.001 0.587 0.850 0.650 CB 1.564 21 residues pruned to eliminate duplicates Z: 60 49.949 2.255 0.911 0.565 0.915 0.695 CB 1.548 60 residues pruned to eliminate duplicates Z: 23 29.355 2.256 0.952 0.586 0.864 0.455 CB 1.516 21 residues pruned to eliminate duplicates Z: 17 22.549 2.187 1.135 0.384 0.938 0.625 CB 1.457 17 residues pruned to eliminate duplicates Z: 6 2.730 1.309 0.257 0.642 0.800 0.400 CB 0.812 Z: 58 42.518 2.174 0.843 0.523 0.895 0.632 CB 1.536 58 residues pruned to eliminate duplicates Z: 12 14.959 2.133 0.922 0.490 0.818 0.455 CB 1.359 12 residues pruned to eliminate duplicates Z: 59 50.341 2.255 0.978 0.563 0.897 0.690 CB 1.555 59 residues pruned to eliminate duplicates Z: 17 18.127 2.080 0.923 0.431 0.875 0.500 CB 1.391 20 residues pruned to eliminate duplicates Z: 10 13.037 1.962 0.514 0.877 0.889 0.778 CB 1.196 10 residues pruned to eliminate duplicates Z: 11 21.150 1.959 0.923 0.836 0.900 0.800 CA 1.476 11 residues pruned to eliminate duplicates Z: 15 28.915 2.164 0.567 0.821 1.000 0.786 CA 1.725 15 residues pruned to eliminate duplicates Z: 12 15.659 1.969 0.625 0.534 0.909 0.818 CA 1.570 12 residues pruned to eliminate duplicates Z: 36 25.381 2.050 0.685 0.465 0.914 0.686 CB 1.408 36 residues pruned to eliminate duplicates Z: 11 8.771 1.869 0.789 0.568 0.900 0.700 CB 0.863 Z: 8 6.685 1.778 -0.064 0.614 1.000 0.714 CB 1.363 Z: 7 5.774 1.672 0.556 0.465 0.667 0.667 CA 1.409 6 residues pruned to eliminate duplicates Z: 11 19.659 2.203 0.512 0.811 1.000 0.500 CB 1.423 11 residues pruned to eliminate duplicates Z: 21 16.159 1.830 0.675 0.477 0.850 0.700 CB 1.419 28 residues pruned to eliminate duplicates Z: 11 19.006 2.187 0.731 0.866 0.900 0.600 CB 1.291 11 residues pruned to eliminate duplicates Z: 10 12.039 2.073 0.200 0.780 1.000 0.778 CB 1.260 10 residues pruned to eliminate duplicates Z: 15 44.259 2.287 1.127 0.883 1.000 0.714 CB 1.759 15 residues pruned to eliminate duplicates Z: 43 41.619 2.256 0.971 0.540 0.905 0.643 CB 1.536 43 residues pruned to eliminate duplicates Z: 11 23.684 2.201 1.248 0.589 0.900 0.600 CB 1.545 11 residues pruned to eliminate duplicates Z: 21 22.069 2.178 0.795 0.477 0.900 0.600 CB 1.435 21 residues pruned to eliminate duplicates Z: 15 43.933 2.302 1.075 0.878 1.000 0.714 CB 1.784 15 residues pruned to eliminate duplicates Z: 12 6.479 1.516 0.831 0.330 0.818 0.545 CB 1.036 12 residues pruned to eliminate duplicates Z: 7 11.170 1.796 0.298 0.801 1.000 0.833 CA 1.504 8 residues pruned to eliminate duplicates Z: 29 30.534 2.249 0.745 0.493 0.929 0.643 CB 1.595 34 residues pruned to eliminate duplicates Z: 11 17.385 2.191 0.695 0.620 0.900 0.800 CB 1.470 9 residues pruned to eliminate duplicates Z: 7 14.156 1.932 0.696 0.840 1.000 0.667 CA 1.315 7 residues pruned to eliminate duplicates Z: 13 24.815 2.219 0.716 0.843 0.833 0.667 CB 1.681 13 residues pruned to eliminate duplicates Z: 16 26.849 2.046 0.730 0.823 1.000 0.533 CB 1.480 16 residues pruned to eliminate duplicates Z: 43 41.461 2.273 1.039 0.568 0.857 0.690 CB 1.508 43 residues pruned to eliminate duplicates Z: 8 14.378 2.140 0.469 0.854 0.857 0.714 CA 1.490 8 residues pruned to eliminate duplicates Z: 8 17.430 2.166 0.450 0.815 1.000 0.857 CB 1.596 8 residues pruned to eliminate duplicates Z: 8 9.795 1.881 0.629 0.373 1.000 0.857 CB 1.384 8 residues pruned to eliminate duplicates Z: 9 24.468 2.305 0.727 0.892 1.000 0.625 CB 1.562 9 residues pruned to eliminate duplicates Z: 9 21.425 2.220 0.607 0.783 1.000 0.750 CA 1.654 9 residues pruned to eliminate duplicates Z: 7 7.971 1.705 0.632 0.667 0.833 0.833 CA 1.203 7 residues pruned to eliminate duplicates Z: 15 40.408 2.215 1.094 0.921 0.929 0.857 CB 1.765 15 residues pruned to eliminate duplicates Z: 10 15.968 2.028 0.533 0.911 0.889 0.667 CA 1.364 10 residues pruned to eliminate duplicates Z: 60 45.805 2.229 0.906 0.557 0.864 0.712 CB 1.536 60 residues pruned to eliminate duplicates Z: 11 19.769 2.090 0.658 0.824 1.000 0.800 CB 1.362 11 residues pruned to eliminate duplicates Z: 15 27.106 2.131 0.548 0.811 1.000 0.643 CA 1.676 15 residues pruned to eliminate duplicates Z: 36 39.396 2.220 0.996 0.611 0.886 0.743 CB 1.527 47 residues pruned to eliminate duplicates Z: 59 30.982 2.138 0.799 0.473 0.828 0.569 CB 1.314 55 residues pruned to eliminate duplicates Z: 10 19.921 2.212 0.607 0.916 1.000 0.889 CB 1.319 Z: 17 20.346 2.151 1.071 0.338 0.938 0.562 CB 1.454 17 residues pruned to eliminate duplicates Z: 57 49.178 2.258 0.976 0.565 0.893 0.750 CB 1.548 57 residues pruned to eliminate duplicates Z: 14 14.729 2.204 0.705 0.524 0.769 0.692 CB 1.380 12 residues pruned to eliminate duplicates Z: 32 32.979 2.229 0.716 0.528 0.935 0.774 CB 1.610 31 residues pruned to eliminate duplicates Z: 23 18.030 2.112 0.727 0.400 0.864 0.500 CB 1.357 23 residues pruned to eliminate duplicates Z: 7 10.251 2.087 0.437 0.679 0.833 0.833 CB 1.421 7 residues pruned to eliminate duplicates Z: 40 39.124 2.231 0.878 0.543 0.923 0.744 CB 1.553 40 residues pruned to eliminate duplicates Z: 7 4.985 1.590 0.904 0.373 0.667 0.500 CA 1.154 7 residues pruned to eliminate duplicates Z: 25 16.692 2.107 0.779 0.419 0.750 0.583 CB 1.319 23 residues pruned to eliminate duplicates Z: 13 9.701 1.787 0.616 0.405 0.750 0.667 CB 1.429 13 residues pruned to eliminate duplicates Z: 15 41.306 2.250 0.900 0.952 1.000 1.000 CA 1.779 15 residues pruned to eliminate duplicates Z: 9 14.833 2.098 0.950 0.521 1.000 0.875 CB 1.255 9 residues pruned to eliminate duplicates Z: 6 7.476 1.895 0.098 0.775 1.000 0.600 CA 1.261 6 residues pruned to eliminate duplicates Z: 17 20.202 2.042 0.769 0.562 0.938 0.750 CB 1.405 14 residues pruned to eliminate duplicates Z: 47 38.856 2.166 0.900 0.546 0.891 0.565 CB 1.493 47 residues pruned to eliminate duplicates Z: 12 17.445 2.054 0.565 0.630 1.000 0.636 CB 1.448 12 residues pruned to eliminate duplicates Z: 8 7.664 1.737 0.269 0.619 0.857 0.714 CA 1.370 8 residues pruned to eliminate duplicates Z: 60 41.667 2.123 1.038 0.483 0.864 0.627 CB 1.475 75 residues pruned to eliminate duplicates Z: 45 50.292 2.175 1.017 0.675 0.932 0.773 CB 1.578 45 residues pruned to eliminate duplicates Z: 6 2.079 1.390 0.883 0.285 0.600 0.400 CB 0.754 6 residues pruned to eliminate duplicates Z: 29 25.370 2.089 0.756 0.547 0.929 0.714 CB 1.345 29 residues pruned to eliminate duplicates Z: 9 6.906 1.624 1.097 0.384 0.750 0.625 CB 1.081 Z: 12 13.917 1.791 0.664 0.822 0.818 0.727 CB 1.301 12 residues pruned to eliminate duplicates Z: 10 17.233 2.174 0.966 0.596 0.778 0.667 CA 1.576 10 residues pruned to eliminate duplicates Z: 14 13.393 2.062 0.882 0.362 0.769 0.615 CB 1.443 14 residues pruned to eliminate duplicates Z: 8 4.090 2.107 0.188 0.271 0.571 0.286 CB 1.401 20 residues pruned to eliminate duplicates Z: 6 11.030 1.648 0.882 0.876 1.000 0.400 CB 1.156 6 residues pruned to eliminate duplicates Z: 8 4.643 1.540 0.672 0.394 0.857 0.571 CB 0.890 8 residues pruned to eliminate duplicates Z: 11 14.365 2.002 0.548 0.623 1.000 0.600 CB 1.306 11 residues pruned to eliminate duplicates Z: 19 27.270 2.262 1.031 0.484 0.889 0.667 CB 1.600 19 residues pruned to eliminate duplicates Z: 9 9.725 1.737 0.528 0.382 1.000 0.625 CB 1.469 9 residues pruned to eliminate duplicates Z: 6 3.678 1.487 -0.028 0.573 0.800 0.800 CB 1.326 6 residues pruned to eliminate duplicates Z: 15 31.553 2.193 0.719 0.929 0.929 0.857 CB 1.686 15 residues pruned to eliminate duplicates Z: 11 22.272 2.236 0.707 0.824 1.000 0.700 CB 1.394 Z: 12 5.404 1.605 0.284 0.545 0.818 0.455 N 0.925 13 residues pruned to eliminate duplicates Z: 11 9.998 1.673 1.033 0.429 0.800 0.400 CA 1.252 Z: 6 5.014 1.670 0.433 0.801 0.800 0.600 CB 0.900 6 residues pruned to eliminate duplicates Z: 24 19.555 2.097 0.586 0.501 0.870 0.696 CB 1.408 24 residues pruned to eliminate duplicates Z: 28 22.976 2.132 0.647 0.489 0.889 0.667 CB 1.432 28 residues pruned to eliminate duplicates Z: 8 5.334 1.516 -0.002 0.567 1.000 0.714 N 1.248 8 residues pruned to eliminate duplicates Z: 14 38.200 2.278 0.941 0.908 1.000 0.615 CB 1.702 14 residues pruned to eliminate duplicates Z: 7 6.267 1.498 0.604 0.878 0.833 0.667 CB 0.927 7 residues pruned to eliminate duplicates Z: 12 16.691 2.163 0.591 0.574 0.909 0.636 CB 1.497 12 residues pruned to eliminate duplicates Z: 13 13.874 1.990 0.651 0.533 0.917 0.417 CB 1.287 13 residues pruned to eliminate duplicates Z: 34 37.732 2.188 0.970 0.575 0.879 0.788 CB 1.613 34 residues pruned to eliminate duplicates Z: 10 11.475 1.853 0.606 0.796 1.000 0.556 CB 0.991 10 residues pruned to eliminate duplicates Z: 9 10.235 1.788 0.329 0.839 0.875 0.875 CB 1.301 9 residues pruned to eliminate duplicates Z: 35 31.270 2.187 0.839 0.513 0.971 0.647 CB 1.356 35 residues pruned to eliminate duplicates Z: 29 16.490 1.944 0.580 0.503 0.857 0.536 CB 1.180 29 residues pruned to eliminate duplicates Z: 46 36.937 2.260 0.866 0.542 0.933 0.622 CB 1.343 57 residues pruned to eliminate duplicates Z: 7 2.488 1.390 0.220 0.427 0.833 0.500 C 0.776 7 residues pruned to eliminate duplicates Z: 48 33.003 2.183 0.761 0.475 0.851 0.617 CB 1.510 48 residues pruned to eliminate duplicates Z: 9 19.455 2.453 0.899 0.530 0.875 0.625 CB 1.639 9 residues pruned to eliminate duplicates Z: 9 6.855 1.690 0.399 0.645 0.875 0.875 CB 1.024 9 residues pruned to eliminate duplicates Z: 6 6.870 1.907 0.175 0.679 1.000 1.000 CA 1.163 6 residues pruned to eliminate duplicates Z: 7 7.967 1.732 1.009 0.504 0.667 0.500 CB 1.397 7 residues pruned to eliminate duplicates Z: 51 37.807 2.240 0.805 0.494 0.940 0.600 CB 1.416 51 residues pruned to eliminate duplicates Z: 9 13.887 1.722 0.575 0.871 1.000 0.750 CA 1.320 9 residues pruned to eliminate duplicates Z: 7 4.493 1.624 1.233 0.689 0.833 0.833 N 0.510 Z: 7 15.910 2.349 1.276 0.533 0.833 0.500 CB 1.410 7 residues pruned to eliminate duplicates Z: 9 6.920 1.745 0.698 0.411 0.750 0.500 CA 1.208 9 residues pruned to eliminate duplicates Z: 7 6.531 1.543 0.415 0.635 1.000 0.833 CA 1.075 5 residues pruned to eliminate duplicates 6 1.599 1.463 0.276 0.438 0.800 0.600 CB 0.510 ? 166 residues left after pruning, divided into chains as follows: A: 150 B: 9 C: 7 CC for partial structure against native data = 37.55 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.477, Connect. = 0.746 for dens.mod. cycle 1 = 0.300, Contrast = 0.567, Connect. = 0.779 for dens.mod. cycle 2 = 0.300, Contrast = 0.692, Connect. = 0.809 for dens.mod. cycle 3 = 0.300, Contrast = 0.716, Connect. = 0.813 for dens.mod. cycle 4 = 0.300, Contrast = 0.738, Connect. = 0.816 for dens.mod. cycle 5 = 0.300, Contrast = 0.748, Connect. = 0.818 for dens.mod. cycle 6 = 0.300, Contrast = 0.758, Connect. = 0.819 for dens.mod. cycle 7 = 0.300, Contrast = 0.763, Connect. = 0.820 for dens.mod. cycle 8 = 0.300, Contrast = 0.767, Connect. = 0.821 for dens.mod. cycle 9 = 0.300, Contrast = 0.770, Connect. = 0.821 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1021 peaks > 0.5 sigma used to seed fragment search Space for about 231 unique residues taking solvent into account 238 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 33.703 2.175 0.635 0.926 1.000 0.933 CB 1.715 B: 16 35.930 2.186 0.698 0.917 1.000 0.800 CB 1.763 16 residues pruned to eliminate duplicates C: 11 23.391 2.314 1.409 0.608 0.800 0.500 CB 1.497 D: 49 42.039 2.207 0.960 0.542 0.896 0.688 CB 1.502 16 residues pruned to eliminate duplicates E: 16 33.930 2.242 0.818 0.860 0.933 0.867 CB 1.694 16 residues pruned to eliminate duplicates F: 42 33.225 2.182 0.874 0.502 0.927 0.585 CB 1.367 6 residues pruned to eliminate duplicates G: 14 45.767 2.395 0.997 0.923 1.000 0.923 CB 1.865 14 residues pruned to eliminate duplicates H: 15 38.575 2.291 0.804 0.925 1.000 0.929 CB 1.750 15 residues pruned to eliminate duplicates I: 11 21.541 2.268 1.063 0.575 0.900 0.500 CB 1.505 11 residues pruned to eliminate duplicates J: 11 19.290 2.196 0.437 0.866 1.000 0.900 CB 1.415 K: 21 28.471 2.268 0.899 0.611 0.850 0.800 CB 1.565 7 residues pruned to eliminate duplicates L: 11 18.235 2.190 0.805 0.554 0.900 0.600 CB 1.538 10 residues pruned to eliminate duplicates M: 17 21.259 2.161 1.028 0.378 0.875 0.500 CB 1.579 N: 58 45.883 2.313 0.757 0.562 0.877 0.684 CB 1.605 58 residues pruned to eliminate duplicates O: 16 36.931 2.243 0.839 0.876 1.000 0.867 CB 1.680 16 residues pruned to eliminate duplicates P: 16 41.097 2.177 1.005 0.917 1.000 0.867 CA 1.714 16 residues pruned to eliminate duplicates Q: 8 15.436 2.269 0.149 0.852 1.000 0.857 CB 1.656 8 residues pruned to eliminate duplicates R: 14 48.140 2.408 1.006 0.942 1.000 1.000 CB 1.917 14 residues pruned to eliminate duplicates S: 10 19.151 2.358 0.248 0.690 1.000 0.778 CB 1.823 T: 15 39.650 2.283 0.874 0.921 1.000 0.929 CA 1.743 15 residues pruned to eliminate duplicates U: 47 41.905 2.203 1.098 0.544 0.891 0.696 CB 1.437 47 residues pruned to eliminate duplicates V: 16 39.076 2.203 0.918 0.869 1.000 0.800 CB 1.746 16 residues pruned to eliminate duplicates W: 8 13.314 2.060 0.516 0.862 0.714 0.714 CB 1.656 8 residues pruned to eliminate duplicates X: 8 18.541 2.280 0.449 0.901 1.000 1.000 CB 1.515 8 residues pruned to eliminate duplicates Y: 7 5.697 1.773 0.508 0.346 0.667 0.333 CA 1.543 7 residues pruned to eliminate duplicates Z: 16 26.312 2.093 0.810 0.768 0.933 0.667 CB 1.516 16 residues pruned to eliminate duplicates Z: 14 45.507 2.405 0.968 0.920 1.000 0.846 CB 1.878 14 residues pruned to eliminate duplicates Z: 15 43.579 2.297 0.988 0.927 1.000 0.857 CB 1.787 15 residues pruned to eliminate duplicates Z: 11 16.421 2.074 0.626 0.719 0.900 0.600 CB 1.403 11 residues pruned to eliminate duplicates Z: 61 47.830 2.281 0.851 0.526 0.900 0.733 CB 1.584 61 residues pruned to eliminate duplicates Z: 15 42.658 2.281 1.069 0.914 1.000 0.786 CB 1.709 15 residues pruned to eliminate duplicates Z: 16 11.385 1.968 0.754 0.311 0.867 0.533 CB 1.212 16 residues pruned to eliminate duplicates Z: 8 16.468 2.238 0.306 0.873 1.000 0.857 CA 1.551 8 residues pruned to eliminate duplicates Z: 11 19.128 2.194 0.314 0.838 1.000 0.700 CB 1.568 11 residues pruned to eliminate duplicates Z: 34 36.300 2.319 0.795 0.481 0.939 0.576 CB 1.648 10 residues pruned to eliminate duplicates Z: 40 25.919 2.056 0.651 0.506 0.872 0.487 CB 1.393 40 residues pruned to eliminate duplicates Z: 10 15.614 1.943 0.546 0.838 1.000 0.667 CB 1.295 10 residues pruned to eliminate duplicates Z: 21 27.537 2.174 0.928 0.566 0.900 0.800 CB 1.531 21 residues pruned to eliminate duplicates Z: 10 23.489 2.228 0.585 0.857 1.000 0.667 CA 1.634 10 residues pruned to eliminate duplicates Z: 6 7.113 1.809 -0.021 0.697 1.000 0.600 CA 1.501 6 residues pruned to eliminate duplicates Z: 6 6.045 1.710 0.248 0.742 1.000 0.600 C 1.021 6 residues pruned to eliminate duplicates Z: 60 46.511 2.273 0.789 0.526 0.915 0.678 CB 1.587 60 residues pruned to eliminate duplicates Z: 61 48.268 2.261 0.830 0.534 0.917 0.650 CB 1.589 61 residues pruned to eliminate duplicates Z: 57 53.692 2.335 0.893 0.596 0.911 0.714 CB 1.627 57 residues pruned to eliminate duplicates Z: 12 17.707 2.061 0.461 0.844 1.000 0.636 CB 1.320 12 residues pruned to eliminate duplicates Z: 17 27.120 2.074 0.656 0.824 0.938 0.500 CA 1.589 17 residues pruned to eliminate duplicates Z: 11 16.393 2.190 0.422 0.869 0.900 0.600 CB 1.351 11 residues pruned to eliminate duplicates Z: 23 20.921 2.219 0.736 0.473 0.818 0.636 CB 1.455 22 residues pruned to eliminate duplicates Z: 17 16.673 2.124 0.632 0.458 0.875 0.688 CB 1.434 17 residues pruned to eliminate duplicates Z: 10 14.023 2.037 0.501 0.806 0.778 0.778 CB 1.506 10 residues pruned to eliminate duplicates Z: 15 33.763 2.240 0.612 0.910 1.000 0.857 CA 1.772 15 residues pruned to eliminate duplicates Z: 12 16.580 2.096 0.572 0.521 0.909 0.727 CB 1.635 12 residues pruned to eliminate duplicates Z: 18 17.706 2.094 0.721 0.508 0.824 0.647 CB 1.436 18 residues pruned to eliminate duplicates Z: 10 10.541 1.928 0.234 0.874 0.889 0.778 CB 1.209 10 residues pruned to eliminate duplicates Z: 23 19.216 2.165 0.648 0.430 0.864 0.545 CB 1.429 23 residues pruned to eliminate duplicates Z: 11 15.068 2.101 0.262 0.772 1.000 0.700 CB 1.412 11 residues pruned to eliminate duplicates Z: 43 45.102 2.253 0.988 0.578 0.905 0.762 CB 1.593 43 residues pruned to eliminate duplicates Z: 18 18.997 2.122 1.218 0.341 0.765 0.471 CB 1.522 18 residues pruned to eliminate duplicates Z: 15 42.768 2.276 0.943 0.943 1.000 0.857 CB 1.790 15 residues pruned to eliminate duplicates Z: 10 20.877 2.226 0.691 0.867 0.889 0.778 CB 1.521 10 residues pruned to eliminate duplicates Z: 38 25.148 2.082 0.649 0.405 0.865 0.622 CB 1.539 38 residues pruned to eliminate duplicates Z: 10 24.256 2.269 0.797 0.832 1.000 0.889 CB 1.488 11 residues pruned to eliminate duplicates Z: 6 6.302 1.867 0.556 0.740 0.800 0.800 CA 0.978 6 residues pruned to eliminate duplicates Z: 57 52.249 2.325 0.896 0.569 0.911 0.732 CB 1.627 57 residues pruned to eliminate duplicates Z: 9 13.538 1.933 0.445 0.779 1.000 0.625 CB 1.340 9 residues pruned to eliminate duplicates Z: 18 18.339 2.294 0.844 0.405 0.824 0.529 CB 1.411 18 residues pruned to eliminate duplicates Z: 9 11.235 1.719 0.771 0.526 0.875 0.625 CB 1.454 9 residues pruned to eliminate duplicates Z: 7 6.644 1.576 1.185 0.517 0.833 0.500 CA 0.930 7 residues pruned to eliminate duplicates Z: 21 16.548 2.183 0.656 0.323 0.850 0.600 CB 1.463 21 residues pruned to eliminate duplicates Z: 6 9.406 1.858 0.879 0.478 0.800 0.800 C 1.540 6 residues pruned to eliminate duplicates Z: 6 9.556 1.614 0.805 0.764 1.000 0.600 C 1.160 6 residues pruned to eliminate duplicates Z: 16 40.672 2.205 1.103 0.885 1.000 0.867 CB 1.636 16 residues pruned to eliminate duplicates Z: 16 30.156 2.119 0.859 0.833 0.933 0.533 CB 1.589 16 residues pruned to eliminate duplicates Z: 6 6.508 1.608 0.398 0.473 1.000 0.800 CA 1.330 Z: 17 25.955 2.319 0.730 0.611 0.875 0.750 CB 1.663 17 residues pruned to eliminate duplicates Z: 10 14.836 1.985 0.492 0.834 1.000 0.667 CB 1.252 10 residues pruned to eliminate duplicates Z: 19 23.306 2.306 0.603 0.525 0.889 0.722 CB 1.631 19 residues pruned to eliminate duplicates Z: 11 16.193 2.084 0.201 0.877 1.000 0.700 CA 1.487 10 residues pruned to eliminate duplicates Z: 57 45.727 2.291 0.835 0.548 0.875 0.696 CB 1.585 57 residues pruned to eliminate duplicates Z: 22 22.066 2.122 0.843 0.418 0.952 0.571 CB 1.409 22 residues pruned to eliminate duplicates Z: 44 49.687 2.303 1.043 0.547 0.930 0.674 CB 1.652 44 residues pruned to eliminate duplicates Z: 19 17.025 2.190 0.751 0.350 0.889 0.444 CB 1.386 19 residues pruned to eliminate duplicates Z: 16 24.360 2.092 0.521 0.852 1.000 0.533 CB 1.462 16 residues pruned to eliminate duplicates Z: 7 9.351 1.713 0.480 0.614 1.000 0.667 CA 1.353 6 residues pruned to eliminate duplicates Z: 7 14.121 2.282 0.222 0.867 1.000 0.833 CB 1.512 7 residues pruned to eliminate duplicates Z: 35 31.257 2.256 0.883 0.521 0.912 0.676 CB 1.356 35 residues pruned to eliminate duplicates Z: 64 48.339 2.274 0.913 0.570 0.825 0.603 CB 1.586 64 residues pruned to eliminate duplicates Z: 15 13.347 2.043 1.033 0.442 0.857 0.429 CB 1.064 15 residues pruned to eliminate duplicates Z: 8 8.489 1.805 0.428 0.617 0.857 0.714 CB 1.300 7 residues pruned to eliminate duplicates Z: 14 14.138 2.217 0.461 0.399 0.923 0.538 CB 1.459 14 residues pruned to eliminate duplicates Z: 9 8.370 1.730 0.087 0.694 1.000 0.875 CB 1.318 9 residues pruned to eliminate duplicates Z: 24 19.967 2.110 0.611 0.377 0.826 0.696 CB 1.691 24 residues pruned to eliminate duplicates Z: 10 8.020 1.624 0.339 0.515 1.000 0.778 CB 1.212 10 residues pruned to eliminate duplicates Z: 27 21.250 2.151 0.709 0.561 0.808 0.500 CB 1.323 30 residues pruned to eliminate duplicates Z: 12 11.494 2.024 0.484 0.467 0.818 0.727 CB 1.458 12 residues pruned to eliminate duplicates Z: 36 32.865 2.254 0.866 0.519 0.914 0.629 CB 1.418 36 residues pruned to eliminate duplicates Z: 42 49.852 2.326 1.112 0.562 0.927 0.707 CB 1.611 42 residues pruned to eliminate duplicates Z: 9 14.774 2.275 0.717 0.841 0.750 0.500 CB 1.330 9 residues pruned to eliminate duplicates Z: 10 18.767 2.222 0.473 0.830 1.000 0.667 CB 1.437 10 residues pruned to eliminate duplicates Z: 16 25.920 2.132 0.478 0.844 1.000 0.800 CB 1.581 16 residues pruned to eliminate duplicates Z: 11 22.953 2.066 0.778 0.839 0.900 0.900 CA 1.639 11 residues pruned to eliminate duplicates Z: 7 5.365 1.522 0.878 0.568 0.667 0.667 CB 1.076 7 residues pruned to eliminate duplicates Z: 20 22.389 2.077 1.073 0.369 0.842 0.474 CA 1.630 17 residues pruned to eliminate duplicates Z: 15 41.833 2.258 0.918 0.928 1.000 0.857 CB 1.808 15 residues pruned to eliminate duplicates Z: 11 25.462 2.012 0.984 0.814 1.000 0.800 CA 1.534 11 residues pruned to eliminate duplicates Z: 17 24.529 2.215 1.186 0.390 0.938 0.500 CB 1.518 20 residues pruned to eliminate duplicates Z: 12 15.619 2.081 0.527 0.567 0.909 0.818 CB 1.528 12 residues pruned to eliminate duplicates Z: 10 8.827 1.860 0.400 0.329 0.889 0.444 CB 1.534 10 residues pruned to eliminate duplicates Z: 14 14.771 2.018 0.973 0.384 0.923 0.462 CB 1.260 14 residues pruned to eliminate duplicates Z: 10 5.093 1.577 0.327 0.443 0.778 0.667 CB 1.107 9 residues pruned to eliminate duplicates Z: 60 50.098 2.276 0.875 0.580 0.915 0.729 CB 1.546 60 residues pruned to eliminate duplicates Z: 28 25.053 2.133 0.714 0.602 0.815 0.556 CB 1.468 76 residues pruned to eliminate duplicates Z: 6 7.202 1.745 0.535 0.729 0.800 0.600 CA 1.223 6 residues pruned to eliminate duplicates Z: 9 16.618 2.091 0.384 0.896 1.000 0.625 CA 1.455 Z: 7 12.840 2.232 0.345 0.874 1.000 0.667 CB 1.271 Z: 7 14.122 2.021 0.623 0.884 1.000 0.667 CA 1.271 7 residues pruned to eliminate duplicates Z: 10 8.805 1.844 0.475 0.467 0.778 0.556 CA 1.436 10 residues pruned to eliminate duplicates Z: 8 19.966 2.213 0.623 0.854 1.000 1.000 CB 1.552 7 residues pruned to eliminate duplicates Z: 15 25.603 2.125 0.372 0.910 1.000 1.000 CB 1.664 15 residues pruned to eliminate duplicates 6 1.873 1.413 0.504 0.299 0.600 0.600 CA 0.822 ? Z: 11 11.763 2.138 0.307 0.872 0.900 0.800 CB 1.078 11 residues pruned to eliminate duplicates Z: 17 25.664 2.040 0.510 0.847 1.000 0.625 CB 1.547 17 residues pruned to eliminate duplicates Z: 7 4.029 1.662 0.205 0.522 1.000 0.333 N 0.804 Z: 14 20.204 2.121 0.485 0.671 0.923 0.692 CB 1.646 Z: 42 40.869 2.231 0.974 0.510 0.902 0.634 CB 1.590 42 residues pruned to eliminate duplicates Z: 16 16.895 2.225 0.623 0.483 0.933 0.467 CB 1.318 16 residues pruned to eliminate duplicates Z: 13 17.934 2.106 0.511 0.629 0.917 0.833 CB 1.571 10 residues pruned to eliminate duplicates Z: 35 46.613 2.305 1.018 0.587 0.941 0.794 CB 1.680 35 residues pruned to eliminate duplicates Z: 31 38.176 2.094 1.011 0.657 0.933 0.800 CB 1.533 31 residues pruned to eliminate duplicates Z: 16 36.611 2.204 1.061 0.878 0.933 0.867 CB 1.618 16 residues pruned to eliminate duplicates Z: 34 41.380 2.177 1.021 0.578 0.879 0.606 CB 1.728 34 residues pruned to eliminate duplicates Z: 39 32.691 2.151 0.745 0.558 0.947 0.684 CB 1.410 39 residues pruned to eliminate duplicates Z: 8 12.957 2.156 0.257 0.830 1.000 0.714 CB 1.358 8 residues pruned to eliminate duplicates Z: 10 20.432 2.142 0.424 0.893 1.000 0.889 CA 1.603 10 residues pruned to eliminate duplicates Z: 11 18.653 2.193 0.932 0.594 0.800 0.800 CB 1.592 11 residues pruned to eliminate duplicates Z: 34 19.829 2.047 0.668 0.392 0.818 0.455 CB 1.384 51 residues pruned to eliminate duplicates Z: 12 12.400 2.037 0.456 0.624 0.909 0.636 CB 1.234 12 residues pruned to eliminate duplicates Z: 13 14.145 1.910 0.403 0.836 1.000 0.833 CB 1.141 13 residues pruned to eliminate duplicates Z: 9 17.407 2.101 1.079 0.597 0.875 0.625 CB 1.468 9 residues pruned to eliminate duplicates Z: 10 17.583 2.096 0.938 0.660 0.889 0.667 CB 1.399 10 residues pruned to eliminate duplicates Z: 16 33.480 2.153 0.786 0.922 0.933 0.867 CB 1.693 16 residues pruned to eliminate duplicates Z: 9 8.827 1.934 0.492 0.355 0.875 0.625 CB 1.446 5 residues pruned to eliminate duplicates Z: 6 3.086 1.600 -0.193 0.641 1.000 1.000 CB 0.937 Z: 98 64.325 2.302 0.941 0.552 0.907 0.670 CB 1.531 81 residues pruned to eliminate duplicates Z: 6 11.940 1.861 0.769 0.844 1.000 0.800 CA 1.207 6 residues pruned to eliminate duplicates Z: 29 25.430 2.129 0.713 0.543 1.000 0.679 CB 1.264 29 residues pruned to eliminate duplicates 6 1.530 1.575 0.182 0.494 0.800 0.600 CB 0.462 ? Z: 36 27.640 2.153 0.761 0.509 0.886 0.514 CB 1.379 36 residues pruned to eliminate duplicates Z: 22 12.926 1.996 0.816 0.305 0.762 0.524 CB 1.268 10 residues pruned to eliminate duplicates Z: 14 18.182 2.187 0.672 0.484 0.923 0.615 CB 1.519 14 residues pruned to eliminate duplicates Z: 6 11.081 1.649 1.040 0.797 1.000 0.600 C 1.136 6 residues pruned to eliminate duplicates Z: 16 30.136 2.137 0.589 0.909 1.000 1.000 CA 1.627 16 residues pruned to eliminate duplicates Z: 12 12.637 1.927 0.472 0.576 0.909 0.545 CB 1.374 12 residues pruned to eliminate duplicates Z: 57 53.362 2.273 0.978 0.599 0.911 0.750 CB 1.584 75 residues pruned to eliminate duplicates Z: 6 16.049 2.086 0.803 0.822 1.000 1.000 CB 1.443 6 residues pruned to eliminate duplicates Z: 10 28.412 2.308 1.501 0.670 0.889 0.667 CB 1.578 9 residues pruned to eliminate duplicates Z: 19 22.417 2.201 0.794 0.518 0.889 0.611 CB 1.479 19 residues pruned to eliminate duplicates Z: 6 13.017 1.667 1.568 0.643 0.800 0.800 O 1.488 Z: 7 3.913 1.607 1.057 0.548 0.667 0.667 CB 0.691 Z: 10 19.879 2.234 0.539 0.831 1.000 0.667 CB 1.447 10 residues pruned to eliminate duplicates Z: 36 20.071 2.095 0.452 0.458 0.886 0.571 CB 1.315 38 residues pruned to eliminate duplicates Z: 7 3.617 1.518 0.262 0.441 0.667 0.667 N 1.228 Z: 13 18.987 2.161 0.988 0.432 0.917 0.667 CB 1.492 13 residues pruned to eliminate duplicates Z: 8 17.417 2.118 0.518 0.891 1.000 0.571 CB 1.472 8 residues pruned to eliminate duplicates Z: 20 26.442 2.258 0.995 0.458 1.000 0.737 CB 1.406 20 residues pruned to eliminate duplicates Z: 25 16.882 1.901 0.831 0.419 0.833 0.583 CB 1.293 25 residues pruned to eliminate duplicates Z: 22 18.377 2.228 0.780 0.483 0.810 0.571 CB 1.271 22 residues pruned to eliminate duplicates Z: 6 12.262 1.808 0.977 0.672 1.000 1.000 CA 1.309 6 residues pruned to eliminate duplicates Z: 6 7.971 1.721 0.321 0.748 1.000 0.400 C 1.257 6 residues pruned to eliminate duplicates Z: 6 9.874 1.770 0.947 0.570 0.800 0.600 CA 1.498 6 residues pruned to eliminate duplicates Z: 14 12.784 2.024 0.833 0.463 0.769 0.692 CB 1.291 14 residues pruned to eliminate duplicates Z: 26 27.482 2.172 0.725 0.593 1.000 0.400 CB 1.342 26 residues pruned to eliminate duplicates Z: 6 2.862 1.514 0.145 0.368 0.800 0.400 N 1.063 6 residues pruned to eliminate duplicates Z: 106 63.072 2.307 0.888 0.548 0.867 0.686 CB 1.556 106 residues pruned to eliminate duplicates Z: 8 8.134 1.943 0.595 0.326 1.000 0.429 CB 1.201 Z: 28 20.076 2.097 0.619 0.413 0.889 0.519 CB 1.402 28 residues pruned to eliminate duplicates Z: 6 9.184 1.728 1.043 0.674 1.000 0.400 CA 0.991 Z: 10 4.348 1.887 0.041 0.243 0.889 0.444 CB 1.117 10 residues pruned to eliminate duplicates Z: 6 3.550 1.340 0.347 0.455 1.000 0.600 CB 0.921 Z: 10 20.947 2.368 0.792 0.579 0.889 0.889 CB 1.715 10 residues pruned to eliminate duplicates Z: 11 12.290 2.081 0.433 0.453 0.900 0.600 CA 1.519 11 residues pruned to eliminate duplicates Z: 19 21.432 2.239 1.052 0.406 0.889 0.500 CB 1.365 19 residues pruned to eliminate duplicates Z: 6 7.693 1.924 0.170 0.784 1.000 1.000 CA 1.191 6 residues pruned to eliminate duplicates Z: 16 28.830 2.123 0.628 0.807 1.000 0.667 CB 1.648 16 residues pruned to eliminate duplicates Z: 6 7.891 1.688 0.358 0.651 1.000 0.600 CA 1.337 6 residues pruned to eliminate duplicates Z: 9 7.027 1.759 0.324 0.671 0.875 0.750 CB 1.041 9 residues pruned to eliminate duplicates Z: 60 52.156 2.269 0.856 0.572 0.932 0.729 CB 1.613 60 residues pruned to eliminate duplicates Z: 9 8.835 1.952 1.124 0.356 0.750 0.625 CB 1.173 6 residues pruned to eliminate duplicates Z: 57 36.318 2.152 0.781 0.452 0.875 0.536 CB 1.520 94 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 20 30.664 2.315 0.871 0.585 0.895 0.579 CB 1.672 20 residues pruned to eliminate duplicates Z: 21 27.644 2.275 0.937 0.551 0.850 0.600 CB 1.570 21 residues pruned to eliminate duplicates Z: 20 23.523 2.257 0.726 0.509 0.947 0.684 CB 1.450 20 residues pruned to eliminate duplicates Z: 18 25.537 2.255 0.732 0.514 0.941 0.647 CB 1.661 18 residues pruned to eliminate duplicates Z: 20 20.622 2.221 0.747 0.545 0.842 0.684 CB 1.385 20 residues pruned to eliminate duplicates Z: 15 14.201 2.117 0.644 0.475 0.786 0.643 CB 1.424 15 residues pruned to eliminate duplicates Z: 20 19.045 2.212 0.452 0.483 0.895 0.789 CB 1.547 20 residues pruned to eliminate duplicates Z: 21 25.739 2.258 0.643 0.554 0.900 0.700 CB 1.635 21 residues pruned to eliminate duplicates Z: 59 50.339 2.328 0.814 0.563 0.914 0.741 CB 1.611 59 residues pruned to eliminate duplicates Z: 22 21.382 2.120 0.805 0.499 0.857 0.667 CB 1.423 22 residues pruned to eliminate duplicates Z: 20 26.497 2.279 0.667 0.591 0.895 0.789 CB 1.639 20 residues pruned to eliminate duplicates Z: 19 25.238 2.206 0.755 0.541 0.889 0.722 CB 1.661 19 residues pruned to eliminate duplicates Z: 21 22.197 2.203 0.736 0.523 0.850 0.750 CB 1.492 21 residues pruned to eliminate duplicates Z: 25 22.769 2.000 0.678 0.497 0.917 0.750 CB 1.516 25 residues pruned to eliminate duplicates Z: 21 29.141 2.247 0.883 0.618 0.850 0.850 CB 1.621 21 residues pruned to eliminate duplicates Z: 22 23.209 2.178 0.942 0.540 0.810 0.714 CB 1.422 22 residues pruned to eliminate duplicates Z: 21 31.305 2.254 0.922 0.635 0.850 0.850 CB 1.675 21 residues pruned to eliminate duplicates Z: 23 26.383 2.177 0.869 0.557 0.818 0.682 CB 1.599 23 residues pruned to eliminate duplicates Z: 43 43.320 2.324 0.881 0.546 0.929 0.643 CB 1.574 43 residues pruned to eliminate duplicates Z: 58 42.003 2.278 0.821 0.521 0.860 0.702 CB 1.528 58 residues pruned to eliminate duplicates Z: 45 45.526 2.267 1.056 0.542 0.886 0.636 CB 1.595 45 residues pruned to eliminate duplicates Z: 38 41.181 2.320 0.848 0.583 0.919 0.703 CB 1.587 38 residues pruned to eliminate duplicates Z: 45 45.650 2.204 0.939 0.576 0.932 0.659 CB 1.607 45 residues pruned to eliminate duplicates Z: 50 37.982 2.204 0.875 0.500 0.857 0.653 CB 1.532 50 residues pruned to eliminate duplicates Z: 46 44.155 2.261 1.004 0.521 0.889 0.667 CB 1.601 46 residues pruned to eliminate duplicates Z: 44 44.548 2.269 0.969 0.576 0.884 0.721 CB 1.599 44 residues pruned to eliminate duplicates Z: 37 45.754 2.331 0.923 0.587 0.944 0.667 CB 1.658 37 residues pruned to eliminate duplicates Z: 48 43.072 2.146 0.969 0.556 0.957 0.638 CB 1.471 48 residues pruned to eliminate duplicates Z: 45 39.408 2.201 0.891 0.492 0.886 0.591 CB 1.623 45 residues pruned to eliminate duplicates Z: 44 38.767 2.222 0.906 0.556 0.907 0.651 CB 1.457 44 residues pruned to eliminate duplicates Z: 76 53.722 2.289 0.924 0.536 0.907 0.573 CB 1.499 76 residues pruned to eliminate duplicates Z: 58 52.357 2.315 0.854 0.565 0.912 0.684 CB 1.664 58 residues pruned to eliminate duplicates Z: 44 37.020 2.211 0.922 0.518 0.884 0.605 CB 1.476 44 residues pruned to eliminate duplicates Z: 55 51.993 2.329 0.922 0.568 0.889 0.741 CB 1.664 55 residues pruned to eliminate duplicates Z: 56 52.526 2.306 1.021 0.550 0.909 0.727 CB 1.593 56 residues pruned to eliminate duplicates Z: 59 47.934 2.263 0.932 0.557 0.879 0.638 CB 1.549 59 residues pruned to eliminate duplicates Z: 38 47.111 2.376 1.034 0.577 0.919 0.649 CB 1.621 38 residues pruned to eliminate duplicates Z: 44 49.110 2.289 1.086 0.551 0.930 0.721 CB 1.604 44 residues pruned to eliminate duplicates Z: 42 43.685 2.304 0.894 0.565 0.927 0.707 CB 1.584 42 residues pruned to eliminate duplicates Z: 36 49.849 2.338 1.056 0.579 0.943 0.743 CB 1.723 36 residues pruned to eliminate duplicates Z: 43 39.169 2.221 0.858 0.567 0.905 0.643 CB 1.518 43 residues pruned to eliminate duplicates Z: 47 45.100 2.218 0.986 0.549 0.891 0.674 CB 1.614 47 residues pruned to eliminate duplicates Z: 43 44.134 2.320 1.014 0.544 0.881 0.714 CB 1.584 43 residues pruned to eliminate duplicates Z: 48 44.902 2.229 1.035 0.549 0.894 0.638 CB 1.541 48 residues pruned to eliminate duplicates Z: 38 43.599 2.321 1.017 0.536 0.919 0.676 CB 1.609 38 residues pruned to eliminate duplicates Z: 35 37.690 2.282 0.932 0.535 0.912 0.647 CB 1.553 35 residues pruned to eliminate duplicates Z: 40 51.514 2.327 1.165 0.580 0.949 0.769 CB 1.598 40 residues pruned to eliminate duplicates Z: 59 51.586 2.297 0.939 0.538 0.914 0.724 CB 1.604 59 residues pruned to eliminate duplicates Z: 47 43.421 2.211 0.950 0.529 0.913 0.652 CB 1.580 47 residues pruned to eliminate duplicates Z: 38 46.771 2.266 1.088 0.588 0.919 0.703 CB 1.626 38 residues pruned to eliminate duplicates Z: 50 38.238 2.137 0.864 0.511 0.837 0.633 CB 1.621 50 residues pruned to eliminate duplicates Z: 41 47.928 2.318 1.038 0.566 0.925 0.700 CB 1.626 41 residues pruned to eliminate duplicates Z: 61 51.870 2.296 0.870 0.551 0.917 0.683 CB 1.619 61 residues pruned to eliminate duplicates Z: 61 53.077 2.295 0.904 0.567 0.900 0.767 CB 1.632 61 residues pruned to eliminate duplicates Z: 73 57.012 2.264 0.871 0.560 0.944 0.625 CB 1.585 73 residues pruned to eliminate duplicates Z: 8 8.618 1.769 0.678 0.592 1.000 0.714 CB 1.005 8 residues pruned to eliminate duplicates Z: 62 49.726 2.243 0.930 0.576 0.902 0.656 CB 1.516 62 residues pruned to eliminate duplicates Z: 7 7.415 1.739 0.496 0.507 0.833 0.833 CA 1.386 7 residues pruned to eliminate duplicates Z: 33 27.986 2.164 0.664 0.520 0.906 0.500 CB 1.487 33 residues pruned to eliminate duplicates Z: 41 33.289 2.239 0.698 0.509 0.900 0.575 CB 1.524 41 residues pruned to eliminate duplicates Z: 41 29.006 2.134 0.750 0.400 0.900 0.550 CB 1.517 41 residues pruned to eliminate duplicates Z: 32 31.511 2.180 0.799 0.556 0.903 0.516 CB 1.513 32 residues pruned to eliminate duplicates Z: 33 24.712 2.151 0.603 0.446 0.906 0.594 CB 1.477 33 residues pruned to eliminate duplicates Z: 39 31.959 2.273 0.731 0.488 0.895 0.579 CB 1.490 39 residues pruned to eliminate duplicates Z: 26 27.608 2.229 0.944 0.451 0.840 0.640 CB 1.594 26 residues pruned to eliminate duplicates Z: 21 25.045 2.259 0.841 0.436 0.950 0.600 CB 1.515 21 residues pruned to eliminate duplicates Z: 29 26.602 2.123 0.812 0.527 0.893 0.536 CB 1.426 29 residues pruned to eliminate duplicates Z: 48 36.133 2.296 0.862 0.473 0.872 0.553 CB 1.453 48 residues pruned to eliminate duplicates Z: 35 25.781 2.077 0.778 0.481 0.824 0.471 CB 1.482 35 residues pruned to eliminate duplicates Z: 36 32.265 2.263 0.877 0.517 0.914 0.571 CB 1.381 36 residues pruned to eliminate duplicates Z: 28 21.608 2.126 0.802 0.419 0.852 0.556 CB 1.387 28 residues pruned to eliminate duplicates Z: 29 30.238 2.189 0.902 0.514 0.964 0.607 CB 1.405 29 residues pruned to eliminate duplicates Z: 33 29.952 2.154 0.770 0.521 0.938 0.531 CB 1.450 33 residues pruned to eliminate duplicates Z: 41 31.628 2.219 0.847 0.484 0.875 0.550 CB 1.417 41 residues pruned to eliminate duplicates Z: 48 38.240 2.323 0.862 0.506 0.894 0.532 CB 1.435 48 residues pruned to eliminate duplicates Z: 28 29.484 2.176 0.833 0.520 0.963 0.593 CB 1.449 28 residues pruned to eliminate duplicates Z: 28 30.589 2.219 0.827 0.533 1.000 0.593 CB 1.405 28 residues pruned to eliminate duplicates Z: 33 32.251 2.161 0.803 0.555 0.938 0.500 CB 1.480 33 residues pruned to eliminate duplicates Z: 31 24.705 2.062 0.620 0.507 1.000 0.667 CB 1.341 31 residues pruned to eliminate duplicates Z: 35 29.754 2.176 0.626 0.495 0.912 0.559 CB 1.590 35 residues pruned to eliminate duplicates Z: 75 54.779 2.258 0.914 0.553 0.919 0.649 CB 1.523 75 residues pruned to eliminate duplicates Z: 53 37.763 2.276 0.746 0.522 0.904 0.577 CB 1.427 53 residues pruned to eliminate duplicates Z: 32 25.857 2.211 0.528 0.539 0.935 0.613 CB 1.415 32 residues pruned to eliminate duplicates Z: 42 34.423 2.213 0.804 0.485 0.951 0.610 CB 1.437 42 residues pruned to eliminate duplicates Z: 55 35.453 2.249 0.640 0.501 0.889 0.556 CB 1.470 55 residues pruned to eliminate duplicates Z: 47 37.681 2.340 0.845 0.529 0.891 0.717 CB 1.403 47 residues pruned to eliminate duplicates Z: 40 35.066 2.281 0.830 0.544 0.897 0.718 CB 1.436 40 residues pruned to eliminate duplicates Z: 35 35.492 2.293 0.842 0.567 0.941 0.706 CB 1.436 35 residues pruned to eliminate duplicates Z: 36 31.668 2.253 0.836 0.517 0.886 0.629 CB 1.436 36 residues pruned to eliminate duplicates Z: 35 33.189 2.297 0.856 0.524 0.912 0.676 CB 1.431 35 residues pruned to eliminate duplicates Z: 55 38.095 2.257 0.770 0.489 0.907 0.685 CB 1.446 55 residues pruned to eliminate duplicates Z: 37 28.934 2.265 0.720 0.522 0.889 0.583 CB 1.362 37 residues pruned to eliminate duplicates Z: 36 32.353 2.326 0.859 0.526 0.914 0.686 CB 1.348 36 residues pruned to eliminate duplicates Z: 53 36.558 2.294 0.732 0.508 0.885 0.615 CB 1.431 53 residues pruned to eliminate duplicates Z: 14 17.566 2.400 0.415 0.525 0.923 0.615 CB 1.517 14 residues pruned to eliminate duplicates Z: 17 11.721 2.181 0.626 0.408 0.750 0.438 CB 1.214 17 residues pruned to eliminate duplicates Z: 40 30.552 2.286 0.860 0.489 0.846 0.615 CB 1.375 40 residues pruned to eliminate duplicates Z: 47 30.170 2.184 0.875 0.495 0.804 0.543 CB 1.357 47 residues pruned to eliminate duplicates Z: 41 30.429 2.238 0.860 0.494 0.850 0.675 CB 1.368 41 residues pruned to eliminate duplicates Z: 14 18.063 2.077 1.187 0.404 0.846 0.462 CB 1.442 15 residues pruned to eliminate duplicates Z: 6 3.666 1.776 0.725 0.464 0.600 0.400 CB 0.925 6 residues pruned to eliminate duplicates Z: 54 36.995 2.275 0.911 0.469 0.868 0.642 CB 1.390 54 residues pruned to eliminate duplicates Z: 8 17.505 2.376 1.001 0.524 0.714 0.714 CB 1.904 8 residues pruned to eliminate duplicates Z: 32 20.986 2.227 0.726 0.389 0.774 0.484 CB 1.426 9 residues pruned to eliminate duplicates Z: 11 15.366 1.996 0.645 0.673 0.900 0.700 CB 1.401 11 residues pruned to eliminate duplicates Z: 21 18.869 2.156 0.679 0.448 0.850 0.600 CB 1.446 21 residues pruned to eliminate duplicates Z: 34 22.974 2.182 0.790 0.384 0.848 0.485 CB 1.364 22 residues pruned to eliminate duplicates Z: 10 15.572 1.990 0.565 0.859 1.000 0.556 CB 1.226 10 residues pruned to eliminate duplicates Z: 19 27.847 2.295 0.804 0.499 0.944 0.722 CB 1.680 19 residues pruned to eliminate duplicates Z: 12 12.461 2.114 0.686 0.485 0.818 0.727 CB 1.308 12 residues pruned to eliminate duplicates Z: 23 21.072 2.180 0.776 0.442 0.864 0.591 CB 1.426 23 residues pruned to eliminate duplicates Z: 15 11.872 2.051 0.572 0.404 0.786 0.786 CB 1.386 15 residues pruned to eliminate duplicates Z: 20 24.489 2.257 0.880 0.450 0.895 0.526 CB 1.557 20 residues pruned to eliminate duplicates Z: 34 19.907 2.095 0.722 0.400 0.818 0.576 CB 1.305 34 residues pruned to eliminate duplicates Z: 34 22.586 2.095 0.664 0.418 0.879 0.485 CB 1.397 36 residues pruned to eliminate duplicates Z: 6 5.427 2.062 0.692 0.241 1.000 0.400 CB 0.939 6 residues pruned to eliminate duplicates Z: 20 23.879 2.238 0.701 0.467 0.947 0.632 CB 1.571 20 residues pruned to eliminate duplicates Z: 22 21.648 2.262 0.782 0.413 0.857 0.571 CB 1.498 22 residues pruned to eliminate duplicates Z: 33 25.633 2.224 0.851 0.421 0.844 0.531 CB 1.416 33 residues pruned to eliminate duplicates Z: 24 21.872 2.192 0.788 0.393 0.870 0.609 CB 1.500 24 residues pruned to eliminate duplicates Z: 79 43.863 2.281 0.822 0.472 0.872 0.526 CB 1.409 79 residues pruned to eliminate duplicates Z: 26 24.097 2.289 0.775 0.396 0.880 0.600 CB 1.505 23 residues pruned to eliminate duplicates Z: 11 14.505 2.015 0.370 0.671 0.900 0.600 CB 1.576 11 residues pruned to eliminate duplicates Z: 42 31.081 2.260 0.859 0.404 0.805 0.488 CB 1.588 42 residues pruned to eliminate duplicates Z: 13 18.855 2.108 0.576 0.560 1.000 0.667 CB 1.546 13 residues pruned to eliminate duplicates Z: 42 25.073 2.115 0.620 0.405 0.854 0.537 CB 1.480 42 residues pruned to eliminate duplicates Z: 13 13.952 2.153 0.279 0.515 0.917 0.500 CB 1.572 13 residues pruned to eliminate duplicates Z: 16 19.742 2.163 0.639 0.464 0.867 0.600 CA 1.721 16 residues pruned to eliminate duplicates Z: 7 7.613 1.720 0.399 0.482 1.000 0.500 CB 1.316 7 residues pruned to eliminate duplicates Z: 17 15.209 2.040 0.502 0.433 0.812 0.688 CB 1.637 17 residues pruned to eliminate duplicates Z: 33 24.680 2.211 0.564 0.443 0.875 0.531 CB 1.530 33 residues pruned to eliminate duplicates Z: 15 12.172 2.071 0.647 0.321 0.786 0.643 CB 1.478 14 residues pruned to eliminate duplicates Z: 7 16.129 2.031 1.353 0.431 1.000 0.667 CA 1.479 8 residues pruned to eliminate duplicates Z: 6 8.317 1.942 0.982 0.301 1.000 0.200 CA 1.207 6 residues pruned to eliminate duplicates Z: 16 21.354 2.135 1.221 0.277 0.933 0.267 CB 1.603 14 residues pruned to eliminate duplicates 174 residues left after pruning, divided into chains as follows: A: 7 B: 152 C: 15 CC for partial structure against native data = 43.96 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.496, Connect. = 0.758 for dens.mod. cycle 1 = 0.300, Contrast = 0.578, Connect. = 0.787 for dens.mod. cycle 2 = 0.300, Contrast = 0.704, Connect. = 0.813 for dens.mod. cycle 3 = 0.300, Contrast = 0.725, Connect. = 0.815 for dens.mod. cycle 4 = 0.300, Contrast = 0.744, Connect. = 0.818 for dens.mod. cycle 5 = 0.300, Contrast = 0.753, Connect. = 0.819 for dens.mod. cycle 6 = 0.300, Contrast = 0.761, Connect. = 0.820 for dens.mod. cycle 7 = 0.300, Contrast = 0.766, Connect. = 0.821 for dens.mod. cycle 8 = 0.300, Contrast = 0.770, Connect. = 0.821 for dens.mod. cycle 9 = 0.300, Contrast = 0.772, Connect. = 0.822 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1017 peaks > 0.5 sigma used to seed fragment search Space for about 231 unique residues taking solvent into account 237 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 26.195 2.167 0.416 0.866 1.000 0.867 CB 1.614 B: 11 19.986 2.274 1.132 0.584 0.800 0.600 CB 1.503 C: 11 18.973 2.263 0.599 0.871 0.800 0.600 CB 1.511 D: 15 37.616 2.324 0.723 0.872 1.000 0.857 CA 1.830 16 residues pruned to eliminate duplicates E: 39 42.815 2.274 1.048 0.551 0.921 0.658 CB 1.541 15 residues pruned to eliminate duplicates F: 16 36.407 2.177 0.761 0.916 1.000 0.933 CA 1.732 16 residues pruned to eliminate duplicates G: 11 19.800 2.306 0.488 0.869 1.000 0.800 CB 1.333 11 residues pruned to eliminate duplicates H: 37 31.891 2.227 0.900 0.521 0.944 0.667 CB 1.304 I: 16 37.498 2.188 0.857 0.871 1.000 0.933 CB 1.739 16 residues pruned to eliminate duplicates J: 56 38.242 2.243 0.875 0.464 0.873 0.545 CB 1.458 58 residues pruned to eliminate duplicates K: 8 15.395 2.351 0.242 0.897 1.000 0.714 CB 1.426 8 residues pruned to eliminate duplicates L: 23 20.776 2.166 0.867 0.364 0.864 0.545 CB 1.468 M: 11 24.270 2.143 0.787 0.739 1.000 0.600 CA 1.617 11 residues pruned to eliminate duplicates N: 15 43.579 2.297 0.972 0.916 1.000 0.714 CA 1.815 15 residues pruned to eliminate duplicates O: 61 47.165 2.166 0.939 0.594 0.867 0.650 CB 1.529 93 residues pruned to eliminate duplicates P: 21 26.766 2.188 0.965 0.572 0.850 0.800 CB 1.527 Q: 11 10.737 2.055 0.848 0.322 0.900 0.600 CB 1.208 R: 60 43.285 2.303 0.881 0.531 0.864 0.593 CB 1.460 57 residues pruned to eliminate duplicates S: 15 38.688 2.281 0.818 0.922 1.000 0.857 CB 1.754 15 residues pruned to eliminate duplicates T: 15 36.329 2.279 0.802 0.924 0.929 0.929 CA 1.787 15 residues pruned to eliminate duplicates U: 10 23.517 2.320 0.664 0.862 0.889 0.778 CA 1.678 10 residues pruned to eliminate duplicates V: 8 15.095 2.188 0.242 0.879 1.000 0.571 CB 1.522 8 residues pruned to eliminate duplicates W: 61 49.197 2.269 0.917 0.534 0.883 0.683 CB 1.598 70 residues pruned to eliminate duplicates X: 10 22.117 2.274 0.772 0.871 0.889 0.778 CB 1.502 10 residues pruned to eliminate duplicates Y: 57 39.767 2.280 0.732 0.529 0.929 0.571 CB 1.409 57 residues pruned to eliminate duplicates Z: 10 14.310 2.213 -0.076 0.846 1.000 1.000 CA 1.734 10 residues pruned to eliminate duplicates Z: 11 22.922 2.140 0.678 0.752 1.000 0.700 CA 1.612 11 residues pruned to eliminate duplicates Z: 23 20.122 2.141 0.607 0.369 0.864 0.545 CB 1.661 Z: 9 13.720 2.130 0.292 0.837 0.875 0.625 CA 1.508 9 residues pruned to eliminate duplicates Z: 15 37.438 2.288 0.729 0.938 1.000 0.929 CA 1.759 15 residues pruned to eliminate duplicates Z: 11 16.374 1.939 0.671 0.803 0.800 0.600 CA 1.534 11 residues pruned to eliminate duplicates Z: 14 18.300 2.102 0.909 0.418 1.000 0.692 CB 1.378 14 residues pruned to eliminate duplicates Z: 17 25.297 2.296 1.343 0.376 0.812 0.500 CB 1.651 11 residues pruned to eliminate duplicates Z: 11 18.714 1.967 0.635 0.803 0.900 0.600 CA 1.569 11 residues pruned to eliminate duplicates Z: 17 20.914 1.935 0.766 0.817 0.875 0.438 CB 1.327 17 residues pruned to eliminate duplicates Z: 30 27.448 2.173 0.620 0.609 0.931 0.552 CB 1.403 30 residues pruned to eliminate duplicates Z: 9 12.308 2.169 0.153 0.728 0.875 0.500 CB 1.619 Z: 16 27.384 2.156 0.512 0.820 1.000 0.800 CB 1.643 16 residues pruned to eliminate duplicates Z: 15 44.523 2.292 1.097 0.921 1.000 0.786 CB 1.741 15 residues pruned to eliminate duplicates Z: 12 17.071 1.834 0.677 0.777 0.909 0.545 N 1.442 12 residues pruned to eliminate duplicates Z: 18 23.450 1.957 0.548 0.847 0.941 0.824 CB 1.481 18 residues pruned to eliminate duplicates Z: 15 35.983 2.271 0.755 0.928 1.000 0.929 CB 1.689 15 residues pruned to eliminate duplicates Z: 6 8.257 1.564 0.736 0.794 1.000 0.800 C 1.051 6 residues pruned to eliminate duplicates Z: 8 16.766 2.250 0.194 0.904 1.000 1.000 CB 1.681 8 residues pruned to eliminate duplicates Z: 17 16.382 2.065 0.576 0.484 0.938 0.500 CB 1.365 7 residues pruned to eliminate duplicates Z: 8 11.243 2.127 0.061 0.876 1.000 1.000 CB 1.368 8 residues pruned to eliminate duplicates Z: 20 28.014 2.249 0.736 0.642 0.895 0.789 CB 1.610 20 residues pruned to eliminate duplicates Z: 17 13.024 2.055 0.491 0.395 0.750 0.562 CB 1.583 17 residues pruned to eliminate duplicates Z: 21 27.595 2.188 0.964 0.572 0.850 0.800 CB 1.576 21 residues pruned to eliminate duplicates Z: 70 52.460 2.326 0.792 0.591 0.870 0.667 CB 1.597 70 residues pruned to eliminate duplicates Z: 9 22.086 2.097 0.758 0.755 1.000 0.750 CA 1.687 9 residues pruned to eliminate duplicates Z: 9 8.091 1.747 0.411 0.422 0.875 0.875 CB 1.439 Z: 35 23.758 2.166 0.755 0.395 0.853 0.441 CB 1.404 42 residues pruned to eliminate duplicates Z: 8 10.445 1.946 0.795 0.370 0.857 0.571 CB 1.515 8 residues pruned to eliminate duplicates Z: 21 25.831 2.207 0.808 0.602 0.850 0.850 CB 1.545 21 residues pruned to eliminate duplicates Z: 15 19.350 2.163 0.545 0.511 0.929 0.786 CB 1.648 16 residues pruned to eliminate duplicates Z: 17 26.217 2.287 0.828 0.587 0.875 0.875 CB 1.648 17 residues pruned to eliminate duplicates Z: 8 5.280 1.785 0.301 0.457 0.714 0.571 CB 1.257 Z: 9 15.262 2.132 0.325 0.795 1.000 0.500 CB 1.475 9 residues pruned to eliminate duplicates Z: 13 14.027 2.011 0.533 0.589 0.917 0.667 CB 1.316 13 residues pruned to eliminate duplicates Z: 9 5.560 1.627 0.721 0.396 0.750 0.750 CB 1.044 8 residues pruned to eliminate duplicates Z: 12 8.564 1.753 0.331 0.493 0.818 0.636 CB 1.362 12 residues pruned to eliminate duplicates Z: 41 35.447 2.240 0.905 0.529 0.850 0.675 CB 1.501 41 residues pruned to eliminate duplicates Z: 32 22.767 2.156 0.761 0.390 0.903 0.581 CB 1.339 32 residues pruned to eliminate duplicates Z: 8 6.092 1.609 0.297 0.548 0.857 0.571 CA 1.229 8 residues pruned to eliminate duplicates Z: 19 21.811 2.253 0.639 0.550 0.833 0.722 CB 1.591 19 residues pruned to eliminate duplicates Z: 18 24.739 2.241 0.726 0.554 0.882 0.647 CB 1.668 18 residues pruned to eliminate duplicates Z: 36 29.575 2.201 0.779 0.528 0.943 0.714 CB 1.317 36 residues pruned to eliminate duplicates Z: 15 43.502 2.268 1.277 0.870 0.929 0.857 CB 1.769 15 residues pruned to eliminate duplicates Z: 61 39.089 2.255 0.746 0.542 0.883 0.633 CB 1.392 61 residues pruned to eliminate duplicates Z: 16 26.418 2.100 0.766 0.840 0.867 0.800 CB 1.583 16 residues pruned to eliminate duplicates Z: 49 40.733 2.182 0.838 0.529 0.917 0.625 CB 1.554 49 residues pruned to eliminate duplicates Z: 12 16.581 2.088 0.472 0.787 0.909 0.727 CB 1.391 12 residues pruned to eliminate duplicates Z: 10 7.350 1.602 0.411 0.505 0.889 0.556 CA 1.213 10 residues pruned to eliminate duplicates Z: 13 21.265 1.815 1.045 0.745 0.917 0.417 CB 1.450 13 residues pruned to eliminate duplicates Z: 15 39.499 2.256 0.964 0.935 1.000 0.714 CB 1.661 15 residues pruned to eliminate duplicates Z: 27 27.483 2.246 1.144 0.391 0.769 0.423 CB 1.633 27 residues pruned to eliminate duplicates Z: 20 22.195 2.193 0.879 0.467 0.842 0.632 CB 1.518 20 residues pruned to eliminate duplicates Z: 44 44.013 2.302 0.930 0.549 0.884 0.698 CB 1.629 44 residues pruned to eliminate duplicates Z: 7 13.160 2.299 0.169 0.851 1.000 0.500 CB 1.479 7 residues pruned to eliminate duplicates Z: 48 40.512 2.255 0.843 0.541 0.894 0.660 CB 1.529 48 residues pruned to eliminate duplicates Z: 17 33.510 2.101 0.939 0.835 0.938 0.812 CB 1.643 17 residues pruned to eliminate duplicates Z: 10 7.817 1.508 0.556 0.429 0.889 0.444 C 1.344 9 residues pruned to eliminate duplicates Z: 10 19.668 2.353 0.882 0.600 0.889 0.667 CB 1.514 10 residues pruned to eliminate duplicates Z: 11 13.366 1.963 0.884 0.534 0.800 0.700 CB 1.382 11 residues pruned to eliminate duplicates Z: 41 38.398 2.247 0.997 0.539 0.850 0.675 CB 1.532 41 residues pruned to eliminate duplicates Z: 12 17.667 2.029 0.570 0.766 1.000 0.818 CB 1.322 12 residues pruned to eliminate duplicates Z: 17 16.930 2.163 0.828 0.386 0.875 0.625 CB 1.381 17 residues pruned to eliminate duplicates Z: 15 38.334 2.241 0.884 0.918 1.000 0.857 CB 1.710 15 residues pruned to eliminate duplicates Z: 15 11.780 1.965 0.808 0.383 0.857 0.500 CB 1.171 Z: 14 11.168 2.016 0.521 0.506 0.769 0.692 CB 1.305 14 residues pruned to eliminate duplicates Z: 8 18.377 2.287 0.307 0.879 1.000 1.000 CA 1.685 8 residues pruned to eliminate duplicates Z: 16 30.168 2.082 0.692 0.865 1.000 0.600 CB 1.620 16 residues pruned to eliminate duplicates Z: 6 5.863 1.512 0.166 0.814 1.000 0.800 C 1.132 6 residues pruned to eliminate duplicates Z: 35 49.700 2.311 1.040 0.623 0.941 0.765 CB 1.710 35 residues pruned to eliminate duplicates Z: 38 32.103 2.236 0.768 0.517 0.838 0.595 CB 1.567 38 residues pruned to eliminate duplicates Z: 37 30.780 2.157 0.820 0.526 0.944 0.639 CB 1.349 52 residues pruned to eliminate duplicates Z: 14 11.379 1.889 0.463 0.345 0.846 0.692 CB 1.597 9 residues pruned to eliminate duplicates Z: 10 21.965 2.242 0.509 0.909 1.000 0.889 CB 1.537 10 residues pruned to eliminate duplicates Z: 7 15.381 2.287 0.247 0.895 1.000 0.833 CB 1.578 7 residues pruned to eliminate duplicates Z: 9 17.568 2.135 0.478 0.891 1.000 0.625 CB 1.415 9 residues pruned to eliminate duplicates Z: 28 15.772 1.937 0.830 0.350 0.778 0.519 CB 1.296 42 residues pruned to eliminate duplicates Z: 20 10.835 2.028 0.597 0.350 0.737 0.474 CB 1.226 20 residues pruned to eliminate duplicates Z: 6 8.663 1.779 0.455 0.644 1.000 0.600 CA 1.308 6 residues pruned to eliminate duplicates Z: 17 24.593 2.058 0.585 0.835 0.938 0.562 CA 1.506 17 residues pruned to eliminate duplicates Z: 8 9.703 1.883 0.245 0.694 1.000 0.857 CB 1.311 8 residues pruned to eliminate duplicates Z: 59 53.545 2.288 0.950 0.585 0.914 0.724 CB 1.590 59 residues pruned to eliminate duplicates Z: 12 13.181 2.208 0.863 0.506 0.727 0.455 CB 1.322 11 residues pruned to eliminate duplicates Z: 6 8.148 1.732 0.725 0.639 1.000 0.800 CB 1.070 Z: 46 37.964 2.197 0.841 0.552 0.889 0.667 CB 1.497 46 residues pruned to eliminate duplicates Z: 20 31.510 2.252 0.928 0.645 0.895 0.895 CB 1.624 20 residues pruned to eliminate duplicates Z: 8 14.918 1.804 0.671 0.849 1.000 0.714 CA 1.386 8 residues pruned to eliminate duplicates Z: 21 14.046 1.896 0.576 0.459 0.850 0.650 CB 1.289 21 residues pruned to eliminate duplicates Z: 26 43.256 2.226 1.115 0.744 0.920 0.640 CB 1.605 26 residues pruned to eliminate duplicates Z: 7 13.206 2.292 0.125 0.876 1.000 0.833 CB 1.519 7 residues pruned to eliminate duplicates Z: 11 21.113 1.906 0.828 0.818 1.000 0.600 CA 1.454 11 residues pruned to eliminate duplicates Z: 10 22.680 2.298 1.509 0.649 0.778 0.667 CB 1.468 10 residues pruned to eliminate duplicates Z: 8 10.143 1.836 0.811 0.555 0.857 0.857 CB 1.275 Z: 7 15.295 2.234 0.415 0.863 1.000 0.667 CB 1.449 7 residues pruned to eliminate duplicates Z: 34 30.580 2.145 0.842 0.522 1.000 0.515 CB 1.319 34 residues pruned to eliminate duplicates Z: 7 8.168 1.974 0.510 0.479 0.833 0.667 CA 1.371 7 residues pruned to eliminate duplicates Z: 14 16.840 2.180 0.677 0.473 0.923 0.769 CB 1.422 14 residues pruned to eliminate duplicates Z: 42 29.523 2.102 0.871 0.433 0.854 0.463 CB 1.472 43 residues pruned to eliminate duplicates Z: 16 25.740 2.118 0.533 0.836 1.000 0.800 CB 1.531 16 residues pruned to eliminate duplicates Z: 7 18.985 2.261 1.018 0.682 0.833 0.833 CB 1.725 7 residues pruned to eliminate duplicates Z: 21 23.450 2.193 0.782 0.447 0.950 0.500 CB 1.491 21 residues pruned to eliminate duplicates Z: 14 7.548 1.597 0.741 0.435 0.846 0.615 CB 0.951 14 residues pruned to eliminate duplicates Z: 13 14.103 1.937 0.414 0.569 1.000 0.667 C 1.391 13 residues pruned to eliminate duplicates Z: 54 32.041 2.223 0.651 0.464 0.868 0.491 CB 1.433 54 residues pruned to eliminate duplicates Z: 9 27.786 2.210 1.367 0.735 0.875 0.875 CB 1.738 9 residues pruned to eliminate duplicates Z: 16 39.526 2.158 0.986 0.929 1.000 0.933 CB 1.666 16 residues pruned to eliminate duplicates Z: 29 28.847 2.169 0.672 0.574 0.964 0.571 CB 1.452 29 residues pruned to eliminate duplicates Z: 6 4.446 1.315 0.644 0.849 0.800 0.800 CA 0.852 Z: 8 5.530 1.859 0.481 0.444 0.714 0.571 CB 1.126 8 residues pruned to eliminate duplicates Z: 11 27.990 2.258 0.800 0.839 1.000 0.700 CB 1.627 11 residues pruned to eliminate duplicates Z: 46 35.662 2.299 0.793 0.514 0.889 0.644 CB 1.431 46 residues pruned to eliminate duplicates Z: 26 29.475 2.159 0.715 0.615 1.000 0.640 CB 1.429 26 residues pruned to eliminate duplicates Z: 11 8.611 1.707 0.553 0.559 0.800 0.700 CA 1.212 9 residues pruned to eliminate duplicates Z: 8 18.433 2.103 1.567 0.578 0.714 0.571 CB 1.676 8 residues pruned to eliminate duplicates Z: 17 21.228 2.316 0.711 0.536 0.875 0.500 CB 1.478 17 residues pruned to eliminate duplicates Z: 49 38.944 2.287 0.822 0.528 0.896 0.625 CB 1.465 49 residues pruned to eliminate duplicates Z: 6 5.363 1.719 0.639 0.744 0.600 0.600 C 1.140 6 residues pruned to eliminate duplicates Z: 15 13.934 1.851 0.966 0.398 0.857 0.357 CB 1.329 15 residues pruned to eliminate duplicates Z: 41 41.883 2.250 1.029 0.559 0.875 0.725 CB 1.565 41 residues pruned to eliminate duplicates Z: 6 8.516 1.671 0.898 0.612 1.000 0.800 CB 1.080 6 residues pruned to eliminate duplicates Z: 14 16.638 2.058 0.943 0.392 1.000 0.692 CB 1.294 20 residues pruned to eliminate duplicates Z: 37 40.518 2.173 0.931 0.596 0.861 0.750 CB 1.705 37 residues pruned to eliminate duplicates Z: 27 25.788 2.154 0.783 0.475 0.923 0.500 CB 1.464 27 residues pruned to eliminate duplicates Z: 11 14.145 1.950 0.520 0.756 0.900 0.500 CB 1.335 11 residues pruned to eliminate duplicates Z: 10 12.878 2.046 1.091 0.581 0.778 0.778 CB 1.194 10 residues pruned to eliminate duplicates Z: 47 37.708 2.166 0.860 0.556 0.848 0.630 CB 1.542 47 residues pruned to eliminate duplicates Z: 20 10.018 1.834 0.471 0.349 0.895 0.526 CB 1.121 20 residues pruned to eliminate duplicates Z: 8 9.137 1.775 0.749 0.407 1.000 0.714 CB 1.226 Z: 42 40.484 2.236 0.945 0.546 0.902 0.659 CB 1.540 42 residues pruned to eliminate duplicates Z: 6 5.287 1.611 0.558 0.512 0.800 0.400 CA 1.164 6 residues pruned to eliminate duplicates Z: 15 15.887 2.245 0.748 0.444 0.786 0.643 CB 1.459 15 residues pruned to eliminate duplicates Z: 37 32.759 2.226 0.720 0.561 0.944 0.750 CB 1.423 37 residues pruned to eliminate duplicates Z: 20 27.617 2.257 0.930 0.480 1.000 0.789 CB 1.483 20 residues pruned to eliminate duplicates Z: 46 32.130 2.251 0.774 0.445 0.867 0.600 CB 1.463 46 residues pruned to eliminate duplicates Z: 10 13.707 1.878 1.155 0.631 0.889 0.778 CA 1.123 10 residues pruned to eliminate duplicates Z: 8 9.881 1.807 0.788 0.534 0.857 0.857 CB 1.304 8 residues pruned to eliminate duplicates Z: 18 15.010 2.114 0.875 0.367 0.824 0.529 CB 1.286 18 residues pruned to eliminate duplicates Z: 12 26.024 2.197 1.301 0.482 1.000 0.455 CB 1.581 13 residues pruned to eliminate duplicates Z: 12 18.951 2.205 0.878 0.555 0.818 0.818 CA 1.599 12 residues pruned to eliminate duplicates Z: 15 28.139 2.269 0.854 0.687 0.929 0.857 CB 1.622 15 residues pruned to eliminate duplicates Z: 9 13.632 2.103 0.385 0.592 1.000 0.625 CB 1.515 9 residues pruned to eliminate duplicates Z: 46 37.871 2.240 0.779 0.556 0.889 0.756 CB 1.509 46 residues pruned to eliminate duplicates 6 1.986 1.195 0.253 0.426 0.800 0.400 CA 0.801 ? Z: 7 5.130 1.409 0.419 0.461 1.000 0.833 C 1.089 7 residues pruned to eliminate duplicates Z: 11 20.417 2.098 0.897 0.572 0.900 0.600 CB 1.681 11 residues pruned to eliminate duplicates Z: 8 7.776 1.888 0.165 0.690 1.000 0.857 CB 1.122 8 residues pruned to eliminate duplicates Z: 15 27.219 2.118 0.970 0.642 0.929 0.857 CB 1.645 15 residues pruned to eliminate duplicates Z: 18 19.319 2.175 0.672 0.397 0.882 0.353 CB 1.627 18 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 6.139 1.522 0.257 0.459 0.875 0.375 O 1.352 10 residues pruned to eliminate duplicates Z: 11 16.966 2.064 0.522 0.680 0.900 0.600 CA 1.608 11 residues pruned to eliminate duplicates Z: 20 33.648 2.257 1.138 0.589 0.895 0.737 CB 1.641 20 residues pruned to eliminate duplicates Z: 20 31.078 2.268 0.881 0.588 0.947 0.842 CB 1.621 20 residues pruned to eliminate duplicates Z: 21 21.321 2.206 0.606 0.451 0.850 0.650 CB 1.664 21 residues pruned to eliminate duplicates Z: 19 26.015 2.275 0.764 0.534 0.944 0.722 CB 1.564 19 residues pruned to eliminate duplicates Z: 58 44.593 2.310 0.805 0.554 0.895 0.754 CB 1.502 58 residues pruned to eliminate duplicates Z: 23 16.052 1.947 0.364 0.473 0.955 0.636 CB 1.387 23 residues pruned to eliminate duplicates Z: 21 25.979 2.145 0.870 0.539 0.850 0.850 CB 1.640 21 residues pruned to eliminate duplicates Z: 20 24.412 2.136 0.675 0.520 0.895 0.684 CB 1.715 20 residues pruned to eliminate duplicates Z: 21 20.818 2.121 0.640 0.527 0.850 0.700 CB 1.533 21 residues pruned to eliminate duplicates Z: 21 25.884 2.147 0.913 0.544 0.850 0.750 CB 1.588 21 residues pruned to eliminate duplicates Z: 60 46.760 2.255 0.878 0.556 0.881 0.678 CB 1.545 60 residues pruned to eliminate duplicates Z: 20 31.065 2.283 0.728 0.648 0.947 0.842 CB 1.661 20 residues pruned to eliminate duplicates Z: 20 30.303 2.242 0.946 0.595 0.895 0.789 CB 1.627 20 residues pruned to eliminate duplicates Z: 58 50.497 2.313 0.937 0.561 0.877 0.737 CB 1.604 58 residues pruned to eliminate duplicates Z: 20 29.434 2.205 0.827 0.640 0.947 0.789 CB 1.553 20 residues pruned to eliminate duplicates Z: 21 26.688 2.184 0.752 0.582 0.900 0.750 CB 1.601 21 residues pruned to eliminate duplicates Z: 45 42.487 2.287 0.849 0.554 0.909 0.682 CB 1.581 45 residues pruned to eliminate duplicates Z: 63 47.517 2.240 0.903 0.548 0.871 0.726 CB 1.552 63 residues pruned to eliminate duplicates Z: 61 44.663 2.238 0.840 0.538 0.867 0.683 CB 1.557 61 residues pruned to eliminate duplicates Z: 42 39.360 2.226 0.930 0.531 0.902 0.610 CB 1.537 42 residues pruned to eliminate duplicates Z: 39 39.707 2.289 0.897 0.556 0.921 0.737 CB 1.525 39 residues pruned to eliminate duplicates Z: 38 41.734 2.356 0.833 0.572 0.919 0.703 CB 1.613 38 residues pruned to eliminate duplicates Z: 61 51.219 2.291 0.820 0.576 0.917 0.733 CB 1.607 61 residues pruned to eliminate duplicates Z: 42 43.770 2.308 1.099 0.570 0.878 0.634 CB 1.502 42 residues pruned to eliminate duplicates Z: 60 48.543 2.273 0.925 0.548 0.881 0.695 CB 1.564 60 residues pruned to eliminate duplicates Z: 51 39.929 2.149 0.912 0.539 0.880 0.620 CB 1.503 51 residues pruned to eliminate duplicates Z: 58 51.389 2.292 0.953 0.557 0.912 0.719 CB 1.577 58 residues pruned to eliminate duplicates Z: 43 43.320 2.264 0.956 0.544 0.976 0.595 CB 1.480 43 residues pruned to eliminate duplicates Z: 43 45.961 2.316 1.103 0.552 0.881 0.643 CB 1.571 43 residues pruned to eliminate duplicates Z: 45 44.378 2.267 1.037 0.544 0.886 0.682 CB 1.565 45 residues pruned to eliminate duplicates Z: 40 43.418 2.284 1.002 0.555 0.897 0.718 CB 1.606 40 residues pruned to eliminate duplicates Z: 39 42.955 2.287 1.044 0.536 0.895 0.632 CB 1.608 39 residues pruned to eliminate duplicates Z: 40 43.138 2.283 1.007 0.534 0.923 0.667 CB 1.580 40 residues pruned to eliminate duplicates Z: 45 42.013 2.249 1.095 0.540 0.864 0.682 CB 1.497 45 residues pruned to eliminate duplicates Z: 60 48.343 2.253 0.924 0.546 0.881 0.695 CB 1.575 60 residues pruned to eliminate duplicates Z: 39 39.854 2.318 1.034 0.555 0.842 0.658 CB 1.543 39 residues pruned to eliminate duplicates Z: 44 41.392 2.235 0.995 0.534 0.884 0.628 CB 1.549 44 residues pruned to eliminate duplicates Z: 46 42.579 2.206 0.982 0.543 0.889 0.667 CB 1.567 46 residues pruned to eliminate duplicates Z: 44 43.570 2.303 1.022 0.529 0.884 0.628 CB 1.569 44 residues pruned to eliminate duplicates Z: 62 47.186 2.176 0.910 0.545 0.902 0.623 CB 1.542 68 residues pruned to eliminate duplicates Z: 59 49.283 2.260 0.898 0.553 0.914 0.672 CB 1.568 59 residues pruned to eliminate duplicates Z: 33 36.255 2.290 0.988 0.540 0.906 0.625 CB 1.494 33 residues pruned to eliminate duplicates Z: 40 45.048 2.307 1.102 0.577 0.897 0.692 CB 1.539 40 residues pruned to eliminate duplicates Z: 38 44.713 2.346 1.026 0.553 0.919 0.703 CB 1.598 38 residues pruned to eliminate duplicates Z: 41 41.236 2.276 0.933 0.535 0.925 0.675 CB 1.548 41 residues pruned to eliminate duplicates Z: 42 42.967 2.295 0.914 0.546 0.927 0.634 CB 1.576 42 residues pruned to eliminate duplicates Z: 60 48.407 2.278 0.896 0.536 0.898 0.661 CB 1.569 60 residues pruned to eliminate duplicates Z: 59 50.838 2.296 0.925 0.564 0.914 0.690 CB 1.554 67 residues pruned to eliminate duplicates Z: 6 3.973 1.959 0.891 0.362 0.600 0.600 CA 0.928 6 residues pruned to eliminate duplicates Z: 20 14.581 2.078 0.577 0.363 0.842 0.421 CB 1.404 20 residues pruned to eliminate duplicates Z: 41 42.687 2.309 1.050 0.544 0.850 0.700 CB 1.607 41 residues pruned to eliminate duplicates Z: 42 42.800 2.250 1.031 0.553 0.878 0.707 CB 1.582 42 residues pruned to eliminate duplicates Z: 61 49.408 2.272 0.845 0.542 0.917 0.717 CB 1.594 61 residues pruned to eliminate duplicates Z: 22 21.186 2.194 0.610 0.424 0.952 0.571 CB 1.487 22 residues pruned to eliminate duplicates Z: 7 4.986 1.708 0.584 0.542 0.667 0.667 CA 1.083 7 residues pruned to eliminate duplicates Z: 29 34.256 2.239 0.775 0.610 0.964 0.643 CB 1.521 29 residues pruned to eliminate duplicates Z: 30 21.135 2.035 0.731 0.405 0.828 0.552 CB 1.487 30 residues pruned to eliminate duplicates Z: 35 18.593 2.015 0.598 0.353 0.882 0.529 CB 1.316 53 residues pruned to eliminate duplicates Z: 27 28.912 2.163 0.904 0.445 0.885 0.692 CB 1.647 27 residues pruned to eliminate duplicates Z: 21 23.774 2.208 0.887 0.430 0.900 0.650 CB 1.525 21 residues pruned to eliminate duplicates Z: 35 28.363 2.124 0.700 0.438 0.941 0.647 CB 1.526 35 residues pruned to eliminate duplicates Z: 28 23.249 2.175 0.807 0.439 0.852 0.556 CB 1.422 28 residues pruned to eliminate duplicates Z: 52 38.142 2.266 0.745 0.524 0.882 0.608 CB 1.495 52 residues pruned to eliminate duplicates Z: 52 27.385 2.203 0.761 0.380 0.804 0.451 CB 1.397 52 residues pruned to eliminate duplicates Z: 21 25.976 2.240 0.991 0.469 0.950 0.600 CB 1.414 21 residues pruned to eliminate duplicates Z: 25 28.874 2.241 0.811 0.580 0.958 0.542 CB 1.404 25 residues pruned to eliminate duplicates Z: 21 24.600 2.203 0.860 0.430 0.950 0.500 CB 1.521 21 residues pruned to eliminate duplicates Z: 29 24.572 2.144 0.709 0.460 0.964 0.643 CB 1.369 29 residues pruned to eliminate duplicates Z: 26 29.943 2.180 0.989 0.465 0.920 0.600 CB 1.555 26 residues pruned to eliminate duplicates Z: 26 31.367 2.218 0.929 0.603 0.960 0.520 CB 1.384 26 residues pruned to eliminate duplicates Z: 29 30.889 2.229 0.816 0.585 0.929 0.679 CB 1.431 29 residues pruned to eliminate duplicates Z: 30 26.685 2.143 0.752 0.527 0.966 0.517 CB 1.331 30 residues pruned to eliminate duplicates Z: 36 31.107 2.237 0.688 0.554 0.971 0.657 CB 1.359 36 residues pruned to eliminate duplicates Z: 41 32.047 2.225 0.790 0.513 0.875 0.575 CB 1.434 41 residues pruned to eliminate duplicates Z: 29 29.049 2.171 0.800 0.537 0.964 0.571 CB 1.405 29 residues pruned to eliminate duplicates Z: 29 30.177 2.156 0.809 0.527 1.000 0.536 CB 1.424 29 residues pruned to eliminate duplicates Z: 32 27.406 2.197 0.597 0.528 0.935 0.677 CB 1.459 32 residues pruned to eliminate duplicates Z: 35 21.033 2.123 0.546 0.518 0.853 0.618 CB 1.266 35 residues pruned to eliminate duplicates Z: 36 32.475 2.246 0.859 0.526 0.943 0.657 CB 1.359 36 residues pruned to eliminate duplicates Z: 41 25.535 2.172 0.683 0.481 0.900 0.625 CB 1.250 41 residues pruned to eliminate duplicates Z: 43 30.878 2.196 0.730 0.487 0.881 0.619 CB 1.442 43 residues pruned to eliminate duplicates Z: 65 34.458 2.177 0.715 0.443 0.906 0.656 CB 1.350 52 residues pruned to eliminate duplicates Z: 14 16.993 1.965 0.636 0.625 1.000 0.692 CB 1.304 14 residues pruned to eliminate duplicates Z: 36 31.032 2.246 0.699 0.539 0.971 0.686 CB 1.361 36 residues pruned to eliminate duplicates Z: 6 10.346 1.594 1.660 0.473 1.000 0.600 C 1.121 Z: 20 16.071 1.987 0.737 0.776 0.737 0.316 CB 1.136 20 residues pruned to eliminate duplicates Z: 58 32.022 2.192 0.696 0.457 0.860 0.614 CB 1.386 50 residues pruned to eliminate duplicates Z: 6 3.888 1.738 0.216 0.291 0.800 0.600 CA 1.300 Z: 13 18.182 2.142 0.423 0.597 1.000 0.667 CB 1.571 19 residues pruned to eliminate duplicates Z: 15 19.394 2.280 0.521 0.549 0.857 0.571 CB 1.663 15 residues pruned to eliminate duplicates Z: 98 59.596 2.303 0.855 0.549 0.897 0.598 CB 1.505 98 residues pruned to eliminate duplicates Z: 19 22.047 2.125 0.648 0.550 0.833 0.500 CB 1.697 19 residues pruned to eliminate duplicates Z: 60 42.714 2.308 0.909 0.525 0.864 0.610 CB 1.424 60 residues pruned to eliminate duplicates Z: 48 36.377 2.325 0.758 0.521 0.894 0.617 CB 1.422 48 residues pruned to eliminate duplicates Z: 49 38.669 2.295 0.787 0.520 0.938 0.667 CB 1.424 50 residues pruned to eliminate duplicates Z: 11 20.386 2.183 0.668 0.736 0.900 0.400 CA 1.592 11 residues pruned to eliminate duplicates Z: 21 31.747 2.425 0.914 0.598 0.900 0.500 CB 1.547 21 residues pruned to eliminate duplicates Z: 56 40.260 2.308 0.846 0.500 0.909 0.618 CB 1.402 49 residues pruned to eliminate duplicates Z: 15 17.823 2.067 0.363 0.641 0.929 0.571 CA 1.596 15 residues pruned to eliminate duplicates Z: 57 43.513 2.272 0.855 0.563 0.929 0.607 CB 1.398 57 residues pruned to eliminate duplicates Z: 12 28.392 2.290 1.222 0.574 1.000 0.455 CB 1.566 12 residues pruned to eliminate duplicates Z: 10 22.574 2.340 1.166 0.623 0.778 0.556 CB 1.700 10 residues pruned to eliminate duplicates Z: 31 28.604 2.357 0.990 0.466 0.800 0.500 CB 1.441 31 residues pruned to eliminate duplicates Z: 54 41.063 2.263 0.725 0.548 0.943 0.642 CB 1.462 54 residues pruned to eliminate duplicates Z: 10 15.134 2.285 1.106 0.454 0.667 0.556 CB 1.648 10 residues pruned to eliminate duplicates Z: 10 23.235 2.350 1.104 0.679 0.889 0.556 CB 1.495 9 residues pruned to eliminate duplicates Z: 9 12.949 2.219 0.616 0.682 0.750 0.500 CB 1.440 9 residues pruned to eliminate duplicates Z: 21 20.650 2.189 0.636 0.405 0.900 0.700 CB 1.582 21 residues pruned to eliminate duplicates Z: 31 22.174 2.168 0.774 0.410 0.833 0.467 CB 1.389 31 residues pruned to eliminate duplicates Z: 45 28.720 2.194 0.588 0.442 0.864 0.455 CB 1.527 45 residues pruned to eliminate duplicates Z: 31 22.679 2.147 0.670 0.410 0.867 0.533 CB 1.464 31 residues pruned to eliminate duplicates Z: 23 21.072 2.242 0.725 0.397 0.864 0.500 CB 1.499 23 residues pruned to eliminate duplicates Z: 33 22.944 2.097 0.816 0.405 0.844 0.562 CB 1.395 33 residues pruned to eliminate duplicates Z: 33 21.150 2.204 0.787 0.339 0.812 0.469 CB 1.394 33 residues pruned to eliminate duplicates Z: 30 23.471 2.194 0.704 0.410 0.897 0.690 CB 1.428 30 residues pruned to eliminate duplicates Z: 56 32.860 2.239 0.604 0.461 0.873 0.618 CB 1.471 56 residues pruned to eliminate duplicates Z: 21 20.841 2.257 0.678 0.437 0.850 0.650 CB 1.545 21 residues pruned to eliminate duplicates Z: 16 20.256 2.261 0.770 0.439 0.867 0.600 CB 1.606 16 residues pruned to eliminate duplicates Z: 31 29.454 2.268 0.766 0.430 0.933 0.567 CB 1.547 31 residues pruned to eliminate duplicates Z: 22 14.283 2.008 0.781 0.350 0.762 0.381 CB 1.346 22 residues pruned to eliminate duplicates Z: 22 19.360 2.194 0.662 0.424 0.905 0.571 CB 1.386 22 residues pruned to eliminate duplicates Z: 31 24.213 2.190 0.755 0.443 0.900 0.567 CB 1.356 31 residues pruned to eliminate duplicates Z: 33 26.168 2.207 0.732 0.406 0.906 0.625 CB 1.474 33 residues pruned to eliminate duplicates Z: 20 23.464 2.231 0.739 0.466 0.947 0.684 CB 1.516 20 residues pruned to eliminate duplicates Z: 24 18.536 2.132 0.591 0.419 0.870 0.609 CB 1.425 24 residues pruned to eliminate duplicates Z: 24 19.806 2.135 0.769 0.383 0.826 0.609 CB 1.499 24 residues pruned to eliminate duplicates Z: 41 28.538 2.208 0.726 0.456 0.850 0.525 CB 1.456 41 residues pruned to eliminate duplicates Z: 31 30.124 2.229 0.771 0.462 0.900 0.667 CB 1.610 31 residues pruned to eliminate duplicates Z: 11 15.565 2.126 0.622 0.482 0.900 0.400 CA 1.615 Z: 7 8.604 2.061 0.297 0.442 1.000 0.667 CA 1.395 8 residues pruned to eliminate duplicates Z: 6 15.654 2.451 0.456 0.560 1.000 0.800 CB 1.851 7 residues pruned to eliminate duplicates Z: 6 8.272 1.778 0.645 0.452 1.000 0.600 CB 1.328 6 residues pruned to eliminate duplicates Z: 16 13.554 1.913 0.541 0.431 0.867 0.667 CB 1.472 16 residues pruned to eliminate duplicates Z: 13 16.568 2.146 0.666 0.527 0.833 0.667 CB 1.563 13 residues pruned to eliminate duplicates Z: 14 26.179 2.381 0.734 0.587 0.923 0.846 CB 1.752 9 residues pruned to eliminate duplicates Z: 6 6.408 1.849 0.869 0.274 0.800 0.400 C 1.338 Z: 6 10.322 1.819 1.011 0.384 1.000 0.600 CA 1.428 4 residues pruned to eliminate duplicates Z: 9 13.874 1.925 0.570 0.525 1.000 0.250 CA 1.584 7 residues pruned to eliminate duplicates Z: 6 6.013 2.301 1.064 0.351 0.800 0.200 CB 0.832 5 residues pruned to eliminate duplicates Z: 9 12.437 1.917 0.925 0.504 1.000 0.500 CB 1.187 4 residues pruned to eliminate duplicates Z: 6 10.230 2.089 0.918 0.394 1.000 0.400 CA 1.277 7 residues pruned to eliminate duplicates Z: 6 10.448 1.784 0.923 0.499 1.000 0.200 C 1.363 5 residues pruned to eliminate duplicates 161 residues left after pruning, divided into chains as follows: A: 138 B: 10 C: 13 CC for partial structure against native data = 41.04 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.501, Connect. = 0.752 for dens.mod. cycle 1 = 0.300, Contrast = 0.589, Connect. = 0.785 for dens.mod. cycle 2 = 0.300, Contrast = 0.711, Connect. = 0.811 for dens.mod. cycle 3 = 0.300, Contrast = 0.730, Connect. = 0.815 for dens.mod. cycle 4 = 0.300, Contrast = 0.747, Connect. = 0.817 for dens.mod. cycle 5 = 0.300, Contrast = 0.755, Connect. = 0.819 for dens.mod. cycle 6 = 0.300, Contrast = 0.763, Connect. = 0.820 for dens.mod. cycle 7 = 0.300, Contrast = 0.767, Connect. = 0.821 for dens.mod. cycle 8 = 0.300, Contrast = 0.770, Connect. = 0.821 for dens.mod. cycle 9 = 0.300, Contrast = 0.772, Connect. = 0.822 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1009 peaks > 0.5 sigma used to seed fragment search Space for about 231 unique residues taking solvent into account 224 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 29.079 2.428 1.412 0.638 0.889 0.444 CB 1.637 B: 39 40.300 2.273 1.019 0.560 0.895 0.711 CB 1.502 C: 15 37.923 2.309 0.697 0.892 1.000 0.929 CB 1.859 15 residues pruned to eliminate duplicates D: 16 30.876 2.172 0.518 0.905 1.000 0.933 CB 1.721 16 residues pruned to eliminate duplicates E: 12 20.750 2.115 0.542 0.842 0.909 0.545 CA 1.573 F: 15 33.479 2.292 0.552 0.929 1.000 0.857 CB 1.760 15 residues pruned to eliminate duplicates G: 64 41.891 2.239 0.835 0.504 0.873 0.540 CB 1.466 22 residues pruned to eliminate duplicates H: 10 20.390 2.359 1.248 0.648 0.778 0.556 CB 1.436 10 residues pruned to eliminate duplicates I: 15 36.624 2.303 0.788 0.932 0.929 0.857 CB 1.788 15 residues pruned to eliminate duplicates J: 17 20.693 2.318 0.947 0.378 0.750 0.438 CB 1.740 K: 15 37.912 2.294 0.819 0.914 1.000 0.857 CB 1.718 15 residues pruned to eliminate duplicates L: 11 24.254 2.183 0.626 0.830 1.000 0.800 CA 1.626 11 residues pruned to eliminate duplicates M: 25 20.970 2.188 1.032 0.273 0.833 0.542 CB 1.494 18 residues pruned to eliminate duplicates N: 10 25.022 2.237 0.678 0.743 1.000 0.778 CA 1.788 10 residues pruned to eliminate duplicates O: 15 40.053 2.337 0.797 0.903 1.000 1.000 CB 1.817 15 residues pruned to eliminate duplicates P: 11 21.084 2.301 1.186 0.573 0.800 0.500 CB 1.544 11 residues pruned to eliminate duplicates Q: 15 36.132 2.302 0.813 0.866 0.929 0.857 CB 1.824 15 residues pruned to eliminate duplicates R: 21 25.879 2.274 0.683 0.616 0.850 0.800 CB 1.594 S: 10 18.059 2.399 0.822 0.576 0.778 0.556 CB 1.645 10 residues pruned to eliminate duplicates T: 11 14.962 2.252 0.151 0.879 1.000 0.900 CB 1.324 11 residues pruned to eliminate duplicates U: 15 42.180 2.287 0.997 0.931 1.000 0.786 CB 1.724 15 residues pruned to eliminate duplicates V: 8 19.078 2.492 0.504 0.670 0.857 0.714 CB 1.917 8 residues pruned to eliminate duplicates W: 38 46.424 2.324 1.008 0.583 0.973 0.703 CB 1.552 39 residues pruned to eliminate duplicates X: 11 13.194 1.966 0.371 0.810 0.800 0.600 CA 1.478 11 residues pruned to eliminate duplicates Y: 8 14.144 2.226 0.105 0.887 1.000 0.571 CB 1.567 8 residues pruned to eliminate duplicates Z: 11 13.811 2.272 0.179 0.891 0.900 0.800 CB 1.302 11 residues pruned to eliminate duplicates Z: 31 29.254 2.202 0.606 0.462 0.933 0.633 CB 1.682 6 residues pruned to eliminate duplicates Z: 10 21.862 2.343 0.581 0.893 0.889 0.778 CA 1.589 10 residues pruned to eliminate duplicates Z: 15 37.471 2.335 0.747 0.865 1.000 0.857 CB 1.798 15 residues pruned to eliminate duplicates Z: 18 21.516 2.235 1.062 0.356 0.882 0.529 CB 1.499 17 residues pruned to eliminate duplicates Z: 18 26.066 2.278 1.306 0.385 0.882 0.471 CB 1.541 18 residues pruned to eliminate duplicates Z: 8 20.306 2.283 0.502 0.868 1.000 1.000 CB 1.636 8 residues pruned to eliminate duplicates Z: 8 14.273 2.262 0.090 0.870 1.000 0.857 CB 1.596 8 residues pruned to eliminate duplicates Z: 11 12.330 2.066 0.227 0.728 0.900 0.600 CB 1.391 11 residues pruned to eliminate duplicates Z: 17 29.010 2.069 0.636 0.871 1.000 0.688 CB 1.563 17 residues pruned to eliminate duplicates Z: 9 13.637 2.079 0.203 0.839 1.000 0.875 CB 1.439 9 residues pruned to eliminate duplicates Z: 11 17.887 2.155 0.510 0.807 1.000 0.600 CB 1.330 11 residues pruned to eliminate duplicates Z: 21 23.427 2.182 0.776 0.576 0.850 0.700 CB 1.478 21 residues pruned to eliminate duplicates Z: 15 42.317 2.305 0.926 0.930 1.000 0.786 CB 1.782 15 residues pruned to eliminate duplicates Z: 19 22.607 2.199 0.759 0.616 0.889 0.833 CB 1.389 20 residues pruned to eliminate duplicates Z: 21 24.413 2.163 0.735 0.567 0.850 0.750 CB 1.604 22 residues pruned to eliminate duplicates Z: 8 18.882 2.260 0.367 0.891 1.000 0.857 CB 1.662 8 residues pruned to eliminate duplicates Z: 13 18.606 2.119 1.022 0.494 0.750 0.583 C 1.682 13 residues pruned to eliminate duplicates Z: 20 28.368 2.235 0.902 0.584 0.895 0.789 CB 1.578 19 residues pruned to eliminate duplicates Z: 8 23.126 2.293 0.739 0.677 1.000 0.571 CA 1.863 8 residues pruned to eliminate duplicates Z: 10 19.787 2.422 1.063 0.546 0.778 0.667 CB 1.623 10 residues pruned to eliminate duplicates Z: 22 24.712 2.034 0.820 0.606 0.952 0.476 CB 1.383 22 residues pruned to eliminate duplicates Z: 8 13.968 2.098 0.155 0.870 1.000 0.857 CA 1.589 7 residues pruned to eliminate duplicates Z: 12 9.633 1.702 0.661 0.431 0.818 0.636 CB 1.349 12 residues pruned to eliminate duplicates Z: 10 9.942 2.052 0.751 0.518 0.778 0.667 CB 1.165 10 residues pruned to eliminate duplicates Z: 62 49.009 2.246 0.852 0.550 0.918 0.738 CB 1.565 64 residues pruned to eliminate duplicates Z: 19 20.803 2.198 0.570 0.512 0.833 0.611 CB 1.686 19 residues pruned to eliminate duplicates Z: 15 23.265 2.043 0.560 0.850 1.000 0.500 CB 1.446 15 residues pruned to eliminate duplicates Z: 16 36.146 2.226 0.969 0.819 0.933 0.867 CB 1.730 16 residues pruned to eliminate duplicates Z: 10 19.634 2.041 0.898 0.793 0.778 0.667 CB 1.679 10 residues pruned to eliminate duplicates Z: 22 20.196 2.121 0.808 0.339 0.857 0.476 CB 1.600 22 residues pruned to eliminate duplicates Z: 6 8.148 1.574 1.398 0.748 1.000 0.800 CA 0.773 7 residues pruned to eliminate duplicates Z: 6 7.125 1.869 0.034 0.682 1.000 0.600 CB 1.396 6 residues pruned to eliminate duplicates Z: 19 25.282 2.274 0.643 0.491 1.000 0.611 CB 1.608 20 residues pruned to eliminate duplicates Z: 15 41.037 2.300 1.068 0.941 0.929 0.786 CB 1.724 15 residues pruned to eliminate duplicates Z: 12 13.570 1.963 0.505 0.487 1.000 0.727 CB 1.403 12 residues pruned to eliminate duplicates Z: 8 10.068 1.746 0.705 0.482 0.857 0.714 CA 1.518 9 residues pruned to eliminate duplicates Z: 20 17.134 2.082 0.775 0.456 0.789 0.632 CB 1.409 20 residues pruned to eliminate duplicates Z: 6 6.673 1.952 0.656 0.426 0.800 0.600 CA 1.246 5 residues pruned to eliminate duplicates Z: 34 23.578 2.111 0.618 0.434 0.879 0.636 CB 1.465 34 residues pruned to eliminate duplicates Z: 9 10.505 2.050 0.073 0.829 0.875 0.750 CB 1.453 9 residues pruned to eliminate duplicates Z: 7 13.597 2.303 0.125 0.875 1.000 1.000 CB 1.558 7 residues pruned to eliminate duplicates Z: 18 25.372 2.012 0.621 0.789 1.000 0.412 CB 1.463 18 residues pruned to eliminate duplicates Z: 11 8.478 1.790 0.268 0.463 0.900 0.600 CB 1.363 4 residues pruned to eliminate duplicates Z: 10 22.152 2.312 1.226 0.660 0.889 0.556 CB 1.392 10 residues pruned to eliminate duplicates Z: 40 40.529 2.266 0.873 0.548 0.923 0.692 CB 1.580 40 residues pruned to eliminate duplicates Z: 72 54.891 2.263 0.813 0.611 0.873 0.690 CB 1.636 89 residues pruned to eliminate duplicates Z: 44 39.639 2.310 0.819 0.542 0.884 0.628 CB 1.562 44 residues pruned to eliminate duplicates Z: 9 12.640 2.062 0.329 0.821 0.875 0.750 CB 1.410 9 residues pruned to eliminate duplicates Z: 11 19.791 2.031 0.751 0.751 0.900 0.700 CA 1.562 11 residues pruned to eliminate duplicates Z: 36 31.710 2.254 0.836 0.532 0.943 0.714 CB 1.331 36 residues pruned to eliminate duplicates Z: 50 47.808 2.224 0.944 0.591 0.918 0.796 CB 1.577 50 residues pruned to eliminate duplicates Z: 8 20.151 2.279 0.500 0.848 1.000 0.714 CA 1.652 8 residues pruned to eliminate duplicates Z: 12 17.800 2.094 0.456 0.851 1.000 0.727 CB 1.304 12 residues pruned to eliminate duplicates Z: 8 13.193 2.213 0.256 0.802 1.000 0.714 CB 1.377 8 residues pruned to eliminate duplicates Z: 15 44.787 2.346 1.059 0.881 1.000 0.714 CB 1.794 15 residues pruned to eliminate duplicates Z: 42 40.389 2.246 0.974 0.581 0.878 0.756 CB 1.500 42 residues pruned to eliminate duplicates Z: 8 7.237 1.777 0.368 0.486 0.857 0.857 CB 1.332 8 residues pruned to eliminate duplicates Z: 50 35.033 2.294 0.724 0.512 0.857 0.551 CB 1.459 50 residues pruned to eliminate duplicates Z: 9 3.871 1.262 0.538 0.574 0.875 0.875 CB 0.751 9 residues pruned to eliminate duplicates Z: 36 33.728 2.201 0.916 0.541 0.971 0.743 CB 1.337 36 residues pruned to eliminate duplicates Z: 15 42.378 2.277 1.065 0.930 1.000 0.786 CB 1.684 15 residues pruned to eliminate duplicates Z: 8 16.440 2.225 0.243 0.863 1.000 0.857 CA 1.649 8 residues pruned to eliminate duplicates Z: 7 5.216 1.755 0.871 0.496 0.667 0.500 CB 0.976 Z: 10 11.820 1.687 0.798 0.685 0.889 0.889 N 1.234 10 residues pruned to eliminate duplicates Z: 17 25.153 2.265 1.099 0.393 0.938 0.562 CB 1.580 17 residues pruned to eliminate duplicates Z: 20 14.874 1.981 0.397 0.506 0.842 0.632 CB 1.456 20 residues pruned to eliminate duplicates Z: 8 16.056 2.134 0.332 0.909 1.000 0.714 CB 1.515 8 residues pruned to eliminate duplicates Z: 50 41.595 2.296 0.862 0.566 0.837 0.592 CB 1.558 50 residues pruned to eliminate duplicates Z: 49 39.840 2.255 0.789 0.539 0.875 0.708 CB 1.567 97 residues pruned to eliminate duplicates Z: 26 27.383 2.145 0.839 0.627 0.920 0.720 CB 1.339 26 residues pruned to eliminate duplicates Z: 52 26.000 2.062 0.836 0.436 0.725 0.529 CB 1.416 52 residues pruned to eliminate duplicates Z: 10 16.583 2.006 1.001 0.550 0.889 0.556 CB 1.475 10 residues pruned to eliminate duplicates Z: 48 36.144 2.280 0.896 0.504 0.894 0.553 CB 1.359 48 residues pruned to eliminate duplicates Z: 8 8.765 1.904 0.622 0.339 1.000 0.714 CB 1.278 Z: 10 13.069 2.096 0.287 0.703 0.889 0.778 CB 1.510 10 residues pruned to eliminate duplicates Z: 44 39.136 2.267 0.945 0.533 0.860 0.674 CB 1.523 44 residues pruned to eliminate duplicates Z: 35 30.529 2.262 0.723 0.445 0.912 0.588 CB 1.560 35 residues pruned to eliminate duplicates Z: 40 38.844 2.276 0.874 0.559 0.872 0.641 CB 1.579 40 residues pruned to eliminate duplicates Z: 12 22.145 1.948 0.725 0.836 0.909 0.818 CB 1.636 12 residues pruned to eliminate duplicates Z: 8 7.066 1.382 0.511 0.533 1.000 0.714 CB 1.237 Z: 21 40.880 2.397 0.909 0.570 1.000 0.600 CB 1.868 21 residues pruned to eliminate duplicates Z: 6 7.299 1.691 0.256 0.575 1.000 0.600 N 1.429 6 residues pruned to eliminate duplicates Z: 21 33.212 2.272 0.922 0.656 0.900 0.650 CB 1.636 21 residues pruned to eliminate duplicates Z: 6 10.674 1.799 0.951 0.693 1.000 0.800 CB 1.140 8 residues pruned to eliminate duplicates Z: 18 15.496 2.084 0.731 0.339 0.941 0.588 CB 1.319 18 residues pruned to eliminate duplicates Z: 26 41.088 2.248 1.030 0.693 0.880 0.760 CB 1.715 26 residues pruned to eliminate duplicates Z: 14 9.087 1.644 1.095 0.306 0.769 0.538 CB 1.180 7 residues pruned to eliminate duplicates Z: 11 16.090 2.217 0.156 0.883 1.000 0.800 CB 1.436 11 residues pruned to eliminate duplicates Z: 11 20.261 2.132 1.082 0.544 0.900 0.600 CB 1.537 11 residues pruned to eliminate duplicates Z: 12 3.812 1.702 0.369 0.227 0.818 0.455 CB 0.829 8 residues pruned to eliminate duplicates Z: 26 29.645 2.224 0.711 0.613 0.920 0.840 CB 1.522 26 residues pruned to eliminate duplicates Z: 37 34.672 2.302 0.695 0.508 0.944 0.500 CB 1.556 37 residues pruned to eliminate duplicates Z: 7 12.342 1.753 0.682 0.633 1.000 0.667 CB 1.508 7 residues pruned to eliminate duplicates Z: 56 43.269 2.308 0.853 0.534 0.927 0.636 CB 1.423 56 residues pruned to eliminate duplicates Z: 11 25.586 2.277 0.762 0.858 1.000 0.800 CB 1.485 11 residues pruned to eliminate duplicates Z: 31 25.592 2.118 0.821 0.591 0.867 0.500 CB 1.282 31 residues pruned to eliminate duplicates Z: 7 6.366 1.538 1.001 0.536 0.833 0.833 CB 0.978 Z: 15 7.098 1.826 0.296 0.436 0.571 0.429 CB 1.498 15 residues pruned to eliminate duplicates Z: 13 16.991 2.080 1.064 0.551 0.750 0.583 CB 1.449 13 residues pruned to eliminate duplicates Z: 26 18.129 2.016 0.555 0.394 0.920 0.560 CB 1.407 26 residues pruned to eliminate duplicates Z: 14 21.530 2.127 0.622 0.672 0.923 0.769 CB 1.600 Z: 16 14.335 1.924 0.381 0.608 0.867 0.800 CB 1.450 16 residues pruned to eliminate duplicates Z: 34 30.499 2.173 0.730 0.545 1.000 0.667 CB 1.351 34 residues pruned to eliminate duplicates Z: 16 15.485 2.087 0.528 0.535 0.867 0.733 CB 1.397 16 residues pruned to eliminate duplicates Z: 20 23.091 2.180 0.730 0.500 0.947 0.526 CB 1.483 26 residues pruned to eliminate duplicates Z: 11 20.365 2.046 0.501 0.837 1.000 0.800 CA 1.568 11 residues pruned to eliminate duplicates Z: 6 3.849 1.540 0.437 0.551 0.600 0.400 CA 1.233 Z: 18 14.188 2.120 0.804 0.372 0.882 0.647 CB 1.170 18 residues pruned to eliminate duplicates Z: 50 54.173 2.280 0.944 0.608 0.939 0.776 CB 1.679 90 residues pruned to eliminate duplicates Z: 9 7.760 1.775 0.725 0.341 0.875 0.750 CB 1.217 Z: 11 22.696 1.996 0.833 0.827 1.000 0.700 CA 1.479 11 residues pruned to eliminate duplicates Z: 8 18.161 2.194 0.502 0.870 1.000 0.714 CB 1.521 8 residues pruned to eliminate duplicates Z: 29 20.773 2.096 0.731 0.481 0.786 0.429 CB 1.404 29 residues pruned to eliminate duplicates Z: 21 21.269 2.366 0.938 0.484 0.800 0.500 CB 1.317 21 residues pruned to eliminate duplicates Z: 49 43.060 2.234 1.006 0.529 0.854 0.625 CB 1.579 49 residues pruned to eliminate duplicates Z: 19 28.362 2.323 0.676 0.582 0.944 0.722 CB 1.681 19 residues pruned to eliminate duplicates Z: 8 13.388 2.205 0.242 0.845 0.857 0.714 CB 1.604 8 residues pruned to eliminate duplicates Z: 15 41.114 2.285 0.876 0.920 1.000 0.786 CA 1.804 15 residues pruned to eliminate duplicates Z: 14 16.042 2.082 0.654 0.526 0.923 0.615 CB 1.364 Z: 9 7.593 1.729 0.720 0.376 0.875 0.250 CA 1.177 Z: 12 20.808 2.134 1.141 0.415 0.909 0.727 CB 1.651 12 residues pruned to eliminate duplicates Z: 7 5.751 1.595 0.833 0.494 0.833 0.667 CA 0.969 Z: 6 10.471 1.647 0.883 0.840 1.000 0.800 CA 1.126 Z: 15 26.874 2.167 0.506 0.784 1.000 0.643 CB 1.714 15 residues pruned to eliminate duplicates Z: 6 9.644 1.688 0.567 0.827 1.000 0.800 C 1.228 6 residues pruned to eliminate duplicates Z: 15 14.429 1.916 0.855 0.424 0.929 0.786 CB 1.264 7 residues pruned to eliminate duplicates Z: 34 23.170 2.153 0.633 0.418 0.879 0.545 CB 1.422 26 residues pruned to eliminate duplicates Z: 23 15.963 1.830 0.483 0.458 0.955 0.591 CB 1.371 31 residues pruned to eliminate duplicates Z: 36 42.442 2.314 0.946 0.557 0.914 0.743 CB 1.648 36 residues pruned to eliminate duplicates Z: 28 18.785 2.086 0.741 0.403 0.778 0.481 CB 1.418 29 residues pruned to eliminate duplicates 6 1.654 1.408 -0.113 0.361 0.800 0.400 CB 0.859 ? Z: 20 23.352 2.231 0.838 0.467 1.000 0.632 CB 1.351 20 residues pruned to eliminate duplicates Z: 58 45.570 2.269 0.846 0.550 0.860 0.754 CB 1.596 58 residues pruned to eliminate duplicates Z: 7 6.668 1.611 1.163 0.670 1.000 0.833 N 0.668 Z: 7 22.950 2.265 1.388 0.485 1.000 0.833 CB 1.759 Z: 6 5.052 1.698 0.201 0.814 1.000 0.800 CB 0.843 6 residues pruned to eliminate duplicates Z: 48 39.103 2.228 0.750 0.559 0.894 0.745 CB 1.546 48 residues pruned to eliminate duplicates Z: 31 36.410 2.341 0.793 0.597 0.900 0.833 CB 1.603 31 residues pruned to eliminate duplicates Z: 11 9.631 1.976 0.185 0.530 0.900 0.800 CA 1.404 11 residues pruned to eliminate duplicates Z: 13 19.299 2.523 0.703 0.504 0.833 0.500 CB 1.550 13 residues pruned to eliminate duplicates Z: 17 30.743 2.358 1.007 0.653 0.875 0.875 CB 1.609 17 residues pruned to eliminate duplicates Z: 16 27.935 2.070 0.591 0.912 1.000 0.867 CB 1.551 16 residues pruned to eliminate duplicates Z: 21 27.949 2.099 0.899 0.587 0.900 0.700 CB 1.602 21 residues pruned to eliminate duplicates Z: 8 3.599 1.739 0.389 0.325 0.714 0.714 CB 0.956 8 residues pruned to eliminate duplicates Z: 29 22.508 2.106 0.854 0.481 0.821 0.500 CB 1.352 29 residues pruned to eliminate duplicates Z: 18 12.254 1.969 0.774 0.343 0.824 0.588 CB 1.225 18 residues pruned to eliminate duplicates Z: 7 8.099 1.866 0.370 0.725 1.000 0.833 CB 1.055 Z: 11 7.570 1.876 0.770 0.436 0.600 0.500 CB 1.284 11 residues pruned to eliminate duplicates Z: 27 31.338 2.218 0.723 0.604 1.000 0.769 CB 1.457 42 residues pruned to eliminate duplicates Z: 14 15.237 1.849 0.703 0.795 0.846 0.538 CB 1.225 14 residues pruned to eliminate duplicates Z: 6 5.451 1.675 0.359 0.329 1.000 0.600 N 1.292 Z: 20 12.630 1.947 0.586 0.340 0.789 0.474 CB 1.416 20 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 20 26.182 2.291 0.720 0.586 0.895 0.684 CB 1.568 20 residues pruned to eliminate duplicates Z: 15 15.768 2.235 0.427 0.502 0.857 0.714 CB 1.539 15 residues pruned to eliminate duplicates Z: 21 22.100 2.223 0.628 0.560 0.850 0.650 CB 1.515 21 residues pruned to eliminate duplicates Z: 28 24.565 2.152 0.748 0.428 0.852 0.444 CB 1.590 28 residues pruned to eliminate duplicates Z: 17 24.503 2.328 0.663 0.557 0.875 0.688 CB 1.710 17 residues pruned to eliminate duplicates Z: 18 17.579 2.082 0.331 0.555 0.941 0.529 CB 1.549 18 residues pruned to eliminate duplicates Z: 28 21.911 2.144 0.743 0.424 0.815 0.593 CB 1.498 28 residues pruned to eliminate duplicates Z: 20 25.648 2.241 0.676 0.585 0.947 0.737 CB 1.525 20 residues pruned to eliminate duplicates Z: 18 29.686 2.332 0.753 0.602 0.941 0.882 CB 1.698 18 residues pruned to eliminate duplicates Z: 28 22.610 2.185 0.692 0.469 0.815 0.556 CB 1.490 28 residues pruned to eliminate duplicates Z: 19 23.485 2.271 0.671 0.542 0.889 0.833 CB 1.575 19 residues pruned to eliminate duplicates Z: 20 27.369 2.224 0.782 0.606 0.895 0.842 CB 1.601 20 residues pruned to eliminate duplicates Z: 21 24.338 2.223 0.683 0.589 0.850 0.750 CB 1.571 21 residues pruned to eliminate duplicates Z: 20 30.081 2.319 0.739 0.641 0.895 0.895 CB 1.677 20 residues pruned to eliminate duplicates Z: 23 27.962 2.217 0.795 0.585 0.864 0.818 CB 1.599 23 residues pruned to eliminate duplicates Z: 18 34.018 2.355 0.962 0.610 0.941 0.882 CB 1.710 18 residues pruned to eliminate duplicates Z: 6 6.680 1.853 1.333 0.477 0.600 0.600 CA 1.179 6 residues pruned to eliminate duplicates Z: 21 24.581 2.218 0.662 0.562 0.900 0.750 CB 1.559 21 residues pruned to eliminate duplicates Z: 42 44.549 2.328 0.994 0.581 0.878 0.707 CB 1.579 42 residues pruned to eliminate duplicates Z: 44 48.849 2.298 0.987 0.579 0.953 0.674 CB 1.586 44 residues pruned to eliminate duplicates Z: 59 47.037 2.279 0.790 0.524 0.914 0.655 CB 1.618 66 residues pruned to eliminate duplicates Z: 34 37.490 2.285 0.847 0.602 0.818 0.667 CB 1.715 34 residues pruned to eliminate duplicates Z: 43 38.286 2.237 0.892 0.531 0.881 0.643 CB 1.536 43 residues pruned to eliminate duplicates Z: 43 46.102 2.320 1.016 0.576 0.905 0.714 CB 1.562 43 residues pruned to eliminate duplicates Z: 37 39.766 2.269 0.816 0.552 0.917 0.722 CB 1.669 37 residues pruned to eliminate duplicates Z: 39 41.663 2.342 1.003 0.561 0.868 0.658 CB 1.564 39 residues pruned to eliminate duplicates Z: 43 40.275 2.320 0.889 0.528 0.881 0.643 CB 1.565 43 residues pruned to eliminate duplicates Z: 69 48.448 2.223 0.841 0.528 0.897 0.706 CB 1.558 69 residues pruned to eliminate duplicates Z: 15 36.003 2.287 0.799 0.907 1.000 1.000 CB 1.663 15 residues pruned to eliminate duplicates Z: 43 43.225 2.281 1.038 0.564 0.881 0.667 CB 1.530 43 residues pruned to eliminate duplicates Z: 37 49.360 2.363 1.075 0.588 0.944 0.694 CB 1.633 37 residues pruned to eliminate duplicates Z: 39 42.468 2.312 0.994 0.563 0.921 0.658 CB 1.527 39 residues pruned to eliminate duplicates Z: 39 39.526 2.299 0.984 0.544 0.868 0.605 CB 1.550 39 residues pruned to eliminate duplicates Z: 36 47.972 2.333 1.135 0.570 0.914 0.686 CB 1.664 36 residues pruned to eliminate duplicates Z: 39 45.520 2.312 1.059 0.556 0.947 0.579 CB 1.550 39 residues pruned to eliminate duplicates Z: 40 42.704 2.290 0.969 0.540 0.949 0.667 CB 1.537 40 residues pruned to eliminate duplicates Z: 60 49.288 2.277 0.883 0.557 0.898 0.678 CB 1.576 60 residues pruned to eliminate duplicates Z: 58 45.217 2.300 0.763 0.573 0.877 0.737 CB 1.569 58 residues pruned to eliminate duplicates Z: 41 37.828 2.264 0.877 0.551 0.900 0.625 CB 1.487 41 residues pruned to eliminate duplicates Z: 60 49.764 2.298 0.895 0.520 0.898 0.644 CB 1.623 60 residues pruned to eliminate duplicates Z: 59 46.213 2.309 0.847 0.548 0.879 0.724 CB 1.544 59 residues pruned to eliminate duplicates Z: 47 37.597 2.155 0.898 0.549 0.891 0.630 CB 1.450 47 residues pruned to eliminate duplicates Z: 39 41.939 2.322 1.011 0.562 0.895 0.658 CB 1.533 39 residues pruned to eliminate duplicates Z: 37 47.032 2.271 1.051 0.588 0.944 0.806 CB 1.638 37 residues pruned to eliminate duplicates Z: 36 47.399 2.317 1.111 0.565 0.914 0.657 CB 1.682 36 residues pruned to eliminate duplicates Z: 40 43.217 2.269 1.076 0.557 0.923 0.667 CB 1.506 40 residues pruned to eliminate duplicates Z: 38 44.883 2.333 0.975 0.576 0.919 0.595 CB 1.619 38 residues pruned to eliminate duplicates Z: 42 44.520 2.288 1.017 0.576 0.927 0.707 CB 1.510 42 residues pruned to eliminate duplicates Z: 42 46.578 2.282 1.083 0.581 0.927 0.610 CB 1.527 42 residues pruned to eliminate duplicates Z: 41 39.474 2.252 0.944 0.558 0.900 0.675 CB 1.497 41 residues pruned to eliminate duplicates Z: 69 52.837 2.280 0.870 0.555 0.882 0.662 CB 1.615 69 residues pruned to eliminate duplicates Z: 72 55.640 2.282 0.825 0.604 0.887 0.676 CB 1.620 72 residues pruned to eliminate duplicates Z: 47 49.378 2.352 1.016 0.552 0.870 0.696 CB 1.678 47 residues pruned to eliminate duplicates Z: 27 25.851 2.176 0.834 0.459 0.923 0.538 CB 1.436 27 residues pruned to eliminate duplicates Z: 57 44.630 2.197 0.867 0.531 0.911 0.750 CB 1.548 57 residues pruned to eliminate duplicates Z: 21 20.066 2.129 0.473 0.578 0.950 0.600 CB 1.397 21 residues pruned to eliminate duplicates Z: 28 27.264 2.205 0.859 0.539 0.926 0.630 CB 1.331 28 residues pruned to eliminate duplicates Z: 15 17.786 2.230 0.632 0.465 0.929 0.643 CB 1.457 15 residues pruned to eliminate duplicates Z: 27 23.647 2.133 0.729 0.442 0.923 0.615 CB 1.445 27 residues pruned to eliminate duplicates Z: 26 23.388 2.175 0.560 0.432 0.960 0.680 CB 1.541 26 residues pruned to eliminate duplicates Z: 26 28.261 2.189 0.877 0.567 1.000 0.600 CB 1.290 26 residues pruned to eliminate duplicates Z: 60 42.918 2.316 0.775 0.535 0.881 0.542 CB 1.490 60 residues pruned to eliminate duplicates Z: 30 27.161 2.198 0.709 0.525 0.931 0.586 CB 1.406 30 residues pruned to eliminate duplicates Z: 28 27.468 2.207 0.774 0.540 0.926 0.556 CB 1.402 28 residues pruned to eliminate duplicates Z: 41 31.216 2.179 0.909 0.522 0.875 0.600 CB 1.326 41 residues pruned to eliminate duplicates Z: 28 21.827 2.187 0.600 0.443 0.963 0.593 CB 1.323 28 residues pruned to eliminate duplicates Z: 28 25.865 2.156 0.712 0.518 0.926 0.407 CB 1.431 28 residues pruned to eliminate duplicates Z: 49 36.935 2.274 0.799 0.506 0.917 0.625 CB 1.413 49 residues pruned to eliminate duplicates Z: 29 27.213 2.150 0.711 0.519 0.964 0.679 CB 1.423 29 residues pruned to eliminate duplicates Z: 43 28.162 2.205 0.784 0.500 0.857 0.571 CB 1.289 43 residues pruned to eliminate duplicates Z: 36 21.156 2.129 0.689 0.463 0.886 0.543 CB 1.165 36 residues pruned to eliminate duplicates Z: 57 33.793 2.193 0.801 0.440 0.893 0.482 CB 1.362 57 residues pruned to eliminate duplicates Z: 47 37.420 2.322 0.906 0.533 0.870 0.739 CB 1.388 47 residues pruned to eliminate duplicates Z: 35 27.592 2.252 0.842 0.521 0.853 0.676 CB 1.309 35 residues pruned to eliminate duplicates Z: 34 31.689 2.225 0.780 0.569 0.939 0.545 CB 1.387 34 residues pruned to eliminate duplicates Z: 50 39.298 2.294 0.875 0.506 0.939 0.592 CB 1.382 50 residues pruned to eliminate duplicates Z: 40 27.761 2.266 0.803 0.455 0.846 0.615 CB 1.347 40 residues pruned to eliminate duplicates Z: 43 28.980 2.187 0.737 0.492 0.881 0.571 CB 1.347 43 residues pruned to eliminate duplicates Z: 37 29.390 2.265 0.845 0.505 0.917 0.611 CB 1.272 37 residues pruned to eliminate duplicates Z: 26 23.350 2.364 0.772 0.435 0.840 0.600 CB 1.420 26 residues pruned to eliminate duplicates Z: 49 36.521 2.297 0.803 0.525 0.917 0.604 CB 1.354 49 residues pruned to eliminate duplicates Z: 60 41.717 2.335 0.771 0.530 0.881 0.644 CB 1.447 60 residues pruned to eliminate duplicates Z: 33 25.960 2.320 0.621 0.556 0.875 0.688 CB 1.321 33 residues pruned to eliminate duplicates Z: 14 22.825 2.455 0.755 0.522 0.923 0.538 CB 1.558 14 residues pruned to eliminate duplicates Z: 29 24.495 2.301 0.848 0.461 0.857 0.536 CB 1.322 29 residues pruned to eliminate duplicates Z: 48 35.502 2.288 0.834 0.534 0.915 0.617 CB 1.305 48 residues pruned to eliminate duplicates Z: 50 32.795 2.280 0.765 0.484 0.898 0.571 CB 1.318 50 residues pruned to eliminate duplicates Z: 15 23.658 2.412 0.979 0.492 0.857 0.429 CB 1.559 15 residues pruned to eliminate duplicates Z: 25 23.391 2.381 0.770 0.459 0.875 0.625 CB 1.350 25 residues pruned to eliminate duplicates Z: 16 19.512 2.316 0.742 0.524 0.800 0.467 CB 1.524 16 residues pruned to eliminate duplicates Z: 33 26.753 2.310 0.632 0.540 0.906 0.625 CB 1.332 33 residues pruned to eliminate duplicates Z: 14 20.822 2.446 0.534 0.538 0.923 0.462 CB 1.606 14 residues pruned to eliminate duplicates Z: 55 47.063 2.342 0.862 0.553 0.926 0.685 CB 1.507 56 residues pruned to eliminate duplicates Z: 7 7.235 1.541 0.964 0.453 1.000 0.333 C 1.024 7 residues pruned to eliminate duplicates Z: 38 31.338 2.235 0.732 0.467 0.919 0.541 CB 1.499 38 residues pruned to eliminate duplicates Z: 9 28.909 2.420 1.030 0.588 1.000 0.625 CA 1.913 9 residues pruned to eliminate duplicates Z: 6 6.200 1.994 0.857 0.442 0.600 0.400 CA 1.324 6 residues pruned to eliminate duplicates Z: 26 29.921 2.288 0.863 0.525 0.840 0.480 CB 1.631 26 residues pruned to eliminate duplicates Z: 62 45.548 2.300 0.911 0.523 0.885 0.639 CB 1.466 62 residues pruned to eliminate duplicates Z: 8 7.063 1.911 0.280 0.655 0.714 0.571 CA 1.323 8 residues pruned to eliminate duplicates Z: 13 13.889 2.153 0.554 0.334 0.917 0.500 CB 1.568 13 residues pruned to eliminate duplicates Z: 12 15.560 2.131 0.273 0.561 1.000 0.545 CB 1.631 12 residues pruned to eliminate duplicates Z: 15 12.516 1.974 0.561 0.410 0.857 0.500 CB 1.392 15 residues pruned to eliminate duplicates Z: 33 29.065 2.210 0.726 0.454 0.938 0.531 CB 1.507 32 residues pruned to eliminate duplicates Z: 10 20.563 2.076 0.618 0.681 1.000 0.556 CA 1.728 10 residues pruned to eliminate duplicates Z: 20 21.885 2.193 0.700 0.470 0.947 0.474 CB 1.465 23 residues pruned to eliminate duplicates Z: 6 5.757 1.754 0.284 0.395 1.000 0.800 CB 1.278 6 residues pruned to eliminate duplicates Z: 34 25.546 2.199 0.702 0.419 0.879 0.455 CB 1.472 34 residues pruned to eliminate duplicates Z: 31 22.031 2.148 0.694 0.454 0.833 0.567 CB 1.391 31 residues pruned to eliminate duplicates Z: 13 11.322 2.045 0.613 0.339 0.917 0.250 CB 1.288 13 residues pruned to eliminate duplicates Z: 22 19.850 2.182 0.696 0.416 0.905 0.571 CB 1.412 22 residues pruned to eliminate duplicates Z: 29 22.494 2.140 0.688 0.430 0.893 0.536 CB 1.417 29 residues pruned to eliminate duplicates Z: 23 20.711 2.128 0.888 0.416 0.864 0.591 CB 1.389 23 residues pruned to eliminate duplicates Z: 10 13.048 2.096 0.889 0.409 0.889 0.444 CB 1.359 10 residues pruned to eliminate duplicates Z: 21 17.295 2.210 0.564 0.444 0.850 0.550 CB 1.395 21 residues pruned to eliminate duplicates Z: 28 24.517 2.147 0.710 0.420 0.963 0.444 CB 1.450 28 residues pruned to eliminate duplicates Z: 20 19.673 2.167 0.697 0.449 0.895 0.526 CB 1.446 20 residues pruned to eliminate duplicates Z: 9 4.932 1.501 0.562 0.393 0.750 0.625 CA 1.110 Z: 6 3.408 1.377 0.356 0.459 1.000 0.600 CB 0.852 6 residues pruned to eliminate duplicates Z: 7 6.623 1.690 0.685 0.524 0.667 0.667 N 1.391 6 residues pruned to eliminate duplicates Z: 6 7.528 1.801 0.681 0.377 1.000 0.800 C 1.269 Z: 7 3.117 1.326 0.362 0.386 1.000 0.667 CB 0.796 7 residues pruned to eliminate duplicates Z: 21 22.061 2.186 0.802 0.457 0.950 0.700 CB 1.377 27 residues pruned to eliminate duplicates Z: 30 21.973 2.089 0.704 0.524 0.897 0.552 CB 1.249 30 residues pruned to eliminate duplicates Z: 15 11.122 1.927 0.406 0.483 0.929 0.571 CB 1.202 15 residues pruned to eliminate duplicates Z: 11 12.464 2.104 0.230 0.540 0.900 0.600 CB 1.627 11 residues pruned to eliminate duplicates Z: 92 47.020 2.255 0.752 0.478 0.868 0.648 CB 1.469 90 residues pruned to eliminate duplicates Z: 8 9.454 1.800 0.510 0.514 1.000 0.571 CA 1.298 8 residues pruned to eliminate duplicates Z: 16 31.441 2.393 1.275 0.375 1.000 0.467 CB 1.704 17 residues pruned to eliminate duplicates Z: 7 7.425 2.112 0.924 0.294 0.833 0.167 CB 1.127 7 residues pruned to eliminate duplicates Z: 17 23.596 2.250 1.378 0.333 0.812 0.500 CB 1.629 17 residues pruned to eliminate duplicates Z: 17 22.745 2.307 1.160 0.347 0.812 0.562 CB 1.658 17 residues pruned to eliminate duplicates Z: 17 23.931 2.277 1.125 0.321 0.938 0.438 CB 1.607 17 residues pruned to eliminate duplicates 167 residues left after pruning, divided into chains as follows: A: 7 B: 160 CC for partial structure against native data = 41.41 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.499, Connect. = 0.753 for dens.mod. cycle 1 = 0.300, Contrast = 0.583, Connect. = 0.783 for dens.mod. cycle 2 = 0.300, Contrast = 0.703, Connect. = 0.811 for dens.mod. cycle 3 = 0.300, Contrast = 0.723, Connect. = 0.813 for dens.mod. cycle 4 = 0.300, Contrast = 0.742, Connect. = 0.816 for dens.mod. cycle 5 = 0.300, Contrast = 0.751, Connect. = 0.818 for dens.mod. cycle 6 = 0.300, Contrast = 0.761, Connect. = 0.819 for dens.mod. cycle 7 = 0.300, Contrast = 0.766, Connect. = 0.820 for dens.mod. cycle 8 = 0.300, Contrast = 0.771, Connect. = 0.820 for dens.mod. cycle 9 = 0.300, Contrast = 0.773, Connect. = 0.821 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.69 - 2.91 - 2.53 - 2.29 - 2.12 - 1.99 - 1.89 - 1.80 - 1.73 - 1.67 0.741 0.767 0.757 0.780 0.774 0.775 0.778 0.744 0.688 0.662 0.886 0.902 0.905 0.901 0.893 0.895 0.892 0.858 0.791 0.758 N 2610 2581 2587 2626 2637 2621 2553 2796 2546 2349 Estimated mean FOM = 0.748 Pseudo-free CC = 76.51 % Best trace (cycle 2 with CC 43.96%) was saved as ./2isb-1.7-parrot-hancs/2isb-1.7-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 3.7 - FFTs and peak-searches 7.8 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 472.1 - Tripeptide search 3576.6 - Chain tracing 0.0 - NCS analysis 9.6 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 15:43:24 Total time: 4070.56 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 68.14 Used memory is bytes: 6198856