++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 00:45:13 on 15 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: ./2nlv-1.3-parrot-noncs/2nlv-1.3-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2nlv-1.3-parrot-noncs/2nlv-1.3-parrot-noncs.ins Phases from ./2nlv-1.3-parrot-noncs/2nlv-1.3-parrot-noncs.phi Native data from ./2nlv-1.3-parrot-noncs/2nlv-1.3-parrot-noncs.hkl Listing output to ./2nlv-1.3-parrot-noncs/2nlv-1.3-parrot-noncs.lst Phases output to ./2nlv-1.3-parrot-noncs/2nlv-1.3-parrot-noncs.phs Poly-Ala trace output to ./2nlv-1.3-parrot-noncs/2nlv-1.3-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 1 21 1 Allowed origin shift code: 2 53164 Reflections read from file ./2nlv-1.3-parrot-noncs/2nlv-1.3-parrot-noncs.phi 53164 Reflections read from file ./2nlv-1.3-parrot-noncs/2nlv-1.3-parrot-noncs.hkl 53164 Unique data, highest resolution = 1.300 Angstroms Anisotropic scaling: intensities multiplied by 0.000017h^2 +0.000521k^2 -0.000120l^2 +0.000000kl +0.000090hl +0.000000hk 226 Reflections with d > 1.500 and 0 in range 1.500 > d > 1.300 added Density sharpening factor set to 1.80 Fourier grid = 128 x 128 x 73 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 40 Extra Fourier layers will be generated <|E^2-1|> = 0.717 = 0.300, Contrast = 0.349, Connect. = 0.781 for dens.mod. cycle 1 = 0.300, Contrast = 0.428, Connect. = 0.795 for dens.mod. cycle 2 = 0.300, Contrast = 0.513, Connect. = 0.821 for dens.mod. cycle 3 = 0.300, Contrast = 0.535, Connect. = 0.826 for dens.mod. cycle 4 = 0.300, Contrast = 0.549, Connect. = 0.829 for dens.mod. cycle 5 = 0.300, Contrast = 0.557, Connect. = 0.830 for dens.mod. cycle 6 = 0.300, Contrast = 0.564, Connect. = 0.831 for dens.mod. cycle 7 = 0.300, Contrast = 0.568, Connect. = 0.831 for dens.mod. cycle 8 = 0.300, Contrast = 0.572, Connect. = 0.832 for dens.mod. cycle 9 = 0.300, Contrast = 0.575, Connect. = 0.832 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1713 peaks > 0.5 sigma used to seed fragment search Space for about 242 unique residues taking solvent into account 288 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 63.416 2.345 1.147 0.930 1.000 0.913 C 1.837 B: 23 67.933 2.392 1.348 0.933 0.955 0.909 C 1.886 23 residues pruned to eliminate duplicates C: 24 68.545 2.375 1.370 0.939 0.957 0.913 CB 1.845 25 residues pruned to eliminate duplicates D: 25 62.294 2.327 1.142 0.924 1.000 0.792 CB 1.792 24 residues pruned to eliminate duplicates E: 24 68.323 2.363 1.259 0.916 1.000 0.783 C 1.884 24 residues pruned to eliminate duplicates F: 14 17.073 2.025 0.971 0.399 0.769 0.462 C 1.715 G: 25 48.783 2.293 0.933 0.912 0.917 0.833 CB 1.735 25 residues pruned to eliminate duplicates H: 25 68.522 2.322 1.366 0.893 1.000 0.792 CB 1.828 25 residues pruned to eliminate duplicates I: 18 36.986 2.401 1.485 0.505 0.882 0.706 CB 1.696 14 residues pruned to eliminate duplicates J: 24 71.829 2.374 1.510 0.915 0.957 0.783 CB 1.856 24 residues pruned to eliminate duplicates K: 25 59.025 2.294 1.253 0.882 0.958 0.792 CB 1.760 25 residues pruned to eliminate duplicates L: 25 64.835 2.317 1.261 0.905 1.000 0.833 C 1.798 25 residues pruned to eliminate duplicates M: 25 62.388 2.319 1.260 0.893 0.958 0.833 CB 1.820 25 residues pruned to eliminate duplicates N: 7 8.388 1.838 0.425 0.707 0.833 0.500 CB 1.299 O: 23 69.320 2.373 1.323 0.942 1.000 1.000 CB 1.859 24 residues pruned to eliminate duplicates P: 24 73.291 2.324 1.473 0.929 1.000 0.739 C 1.860 24 residues pruned to eliminate duplicates Q: 24 63.442 2.343 1.294 0.888 0.957 0.696 C 1.854 24 residues pruned to eliminate duplicates R: 24 71.267 2.337 1.388 0.920 1.000 0.913 C 1.875 24 residues pruned to eliminate duplicates S: 62 55.803 2.220 1.015 0.562 0.902 0.672 CB 1.667 T: 34 36.703 2.101 0.843 0.620 0.970 0.636 C 1.519 34 residues pruned to eliminate duplicates U: 25 63.643 2.268 1.403 0.877 0.958 0.750 CB 1.807 25 residues pruned to eliminate duplicates V: 18 38.271 2.411 1.357 0.504 0.882 0.706 CB 1.845 18 residues pruned to eliminate duplicates W: 14 28.122 2.279 1.106 0.555 0.923 0.615 CB 1.668 13 residues pruned to eliminate duplicates X: 25 70.367 2.318 1.419 0.935 1.000 0.875 CB 1.786 25 residues pruned to eliminate duplicates Y: 19 47.504 2.174 1.153 0.910 1.000 0.778 CB 1.697 19 residues pruned to eliminate duplicates Z: 27 29.637 2.279 1.121 0.462 0.808 0.385 CB 1.548 Z: 24 68.999 2.355 1.467 0.897 0.957 0.870 C 1.853 24 residues pruned to eliminate duplicates Z: 9 9.824 1.850 0.309 0.691 0.875 0.375 CB 1.376 9 residues pruned to eliminate duplicates Z: 24 38.492 2.283 1.496 0.457 0.826 0.652 CB 1.782 18 residues pruned to eliminate duplicates Z: 16 29.820 2.343 0.784 0.581 1.000 0.600 CB 1.704 7 residues pruned to eliminate duplicates Z: 25 68.921 2.314 1.474 0.902 0.958 0.667 C 1.829 25 residues pruned to eliminate duplicates Z: 19 41.981 2.082 0.991 0.961 1.000 0.889 CA 1.634 19 residues pruned to eliminate duplicates Z: 25 49.123 2.421 1.381 0.511 0.958 0.750 CB 1.795 24 residues pruned to eliminate duplicates Z: 17 35.206 2.389 1.324 0.511 0.875 0.812 CB 1.793 17 residues pruned to eliminate duplicates Z: 20 42.394 2.121 1.010 0.874 1.000 0.684 CB 1.660 20 residues pruned to eliminate duplicates Z: 7 22.547 2.332 0.783 0.669 1.000 0.333 CB 1.894 7 residues pruned to eliminate duplicates Z: 40 60.709 2.299 1.124 0.703 0.923 0.821 CB 1.793 40 residues pruned to eliminate duplicates Z: 15 29.232 1.976 0.821 0.917 1.000 0.786 CA 1.533 15 residues pruned to eliminate duplicates Z: 24 37.221 2.367 1.013 0.530 0.913 0.739 CB 1.733 24 residues pruned to eliminate duplicates Z: 24 68.905 2.338 1.442 0.915 0.957 0.783 C 1.858 24 residues pruned to eliminate duplicates Z: 10 13.808 1.893 0.759 0.705 0.889 0.778 CA 1.291 10 residues pruned to eliminate duplicates Z: 21 25.737 2.287 1.074 0.436 0.800 0.600 CB 1.621 21 residues pruned to eliminate duplicates Z: 25 25.994 2.175 0.937 0.448 0.875 0.667 CB 1.518 25 residues pruned to eliminate duplicates Z: 6 12.754 2.113 1.082 0.537 0.800 0.800 CA 1.563 6 residues pruned to eliminate duplicates Z: 19 38.511 2.180 0.738 0.921 1.000 0.889 CB 1.686 19 residues pruned to eliminate duplicates Z: 7 8.739 2.119 0.472 0.423 0.833 0.500 CB 1.488 7 residues pruned to eliminate duplicates Z: 19 41.448 2.156 0.872 0.926 1.000 0.944 CB 1.697 19 residues pruned to eliminate duplicates Z: 16 30.750 2.271 1.147 0.487 0.933 0.667 CA 1.768 16 residues pruned to eliminate duplicates Z: 9 24.573 2.314 0.705 0.882 1.000 0.750 CB 1.594 Z: 8 28.946 2.411 1.552 0.670 0.857 0.857 CA 1.772 8 residues pruned to eliminate duplicates Z: 11 17.030 2.232 1.032 0.411 0.900 0.700 CB 1.448 11 residues pruned to eliminate duplicates Z: 41 49.912 2.250 0.886 0.679 0.925 0.775 CB 1.706 41 residues pruned to eliminate duplicates Z: 25 71.373 2.320 1.420 0.905 1.000 0.792 C 1.847 24 residues pruned to eliminate duplicates Z: 38 49.935 2.378 1.050 0.469 0.973 0.568 CB 1.785 37 residues pruned to eliminate duplicates Z: 39 39.965 2.209 0.954 0.485 0.974 0.632 CB 1.566 27 residues pruned to eliminate duplicates Z: 19 41.579 2.184 0.878 0.913 1.000 0.944 CB 1.691 19 residues pruned to eliminate duplicates Z: 24 73.876 2.343 1.518 0.904 1.000 0.870 C 1.860 25 residues pruned to eliminate duplicates Z: 10 23.783 2.152 0.559 0.909 1.000 0.889 CB 1.677 10 residues pruned to eliminate duplicates Z: 26 32.118 2.210 0.986 0.447 0.920 0.600 CB 1.680 26 residues pruned to eliminate duplicates Z: 8 27.673 2.325 0.897 0.912 1.000 0.857 CB 1.680 8 residues pruned to eliminate duplicates Z: 24 66.037 2.329 1.305 0.907 1.000 0.870 C 1.824 24 residues pruned to eliminate duplicates Z: 29 43.614 2.216 0.857 0.724 0.964 0.714 CB 1.697 29 residues pruned to eliminate duplicates Z: 19 32.068 2.064 0.886 0.875 0.944 0.722 CB 1.496 19 residues pruned to eliminate duplicates Z: 62 63.343 2.419 1.214 0.488 0.885 0.557 CB 1.731 62 residues pruned to eliminate duplicates Z: 20 36.293 2.113 0.739 0.894 1.000 0.895 CB 1.625 20 residues pruned to eliminate duplicates Z: 24 72.933 2.364 1.578 0.921 0.957 0.870 C 1.836 24 residues pruned to eliminate duplicates Z: 18 33.209 2.443 1.034 0.491 0.882 0.706 CB 1.854 18 residues pruned to eliminate duplicates Z: 20 36.979 2.094 0.772 0.862 1.000 0.895 C 1.678 20 residues pruned to eliminate duplicates Z: 20 20.367 2.225 0.830 0.428 0.789 0.421 CB 1.566 20 residues pruned to eliminate duplicates Z: 23 21.651 2.224 0.848 0.413 0.818 0.591 CB 1.504 18 residues pruned to eliminate duplicates Z: 6 11.020 2.151 0.290 0.781 0.800 0.600 C 1.734 6 residues pruned to eliminate duplicates Z: 6 4.190 1.859 1.020 0.464 0.600 0.600 CB 0.863 6 residues pruned to eliminate duplicates Z: 22 32.750 2.147 1.021 0.549 0.952 0.714 CB 1.649 21 residues pruned to eliminate duplicates Z: 20 35.743 2.104 0.675 0.900 1.000 0.895 CB 1.661 20 residues pruned to eliminate duplicates Z: 25 59.010 2.233 1.383 0.893 0.958 0.500 CB 1.695 25 residues pruned to eliminate duplicates Z: 20 36.771 2.113 0.706 0.898 1.000 0.895 C 1.674 20 residues pruned to eliminate duplicates Z: 10 8.691 1.956 0.679 0.252 0.778 0.667 CB 1.508 Z: 24 70.104 2.355 1.387 0.929 1.000 0.826 C 1.820 24 residues pruned to eliminate duplicates Z: 8 12.389 2.107 1.578 0.552 0.857 0.714 CB 0.956 Z: 6 15.104 1.872 0.895 0.835 1.000 0.800 CA 1.427 6 residues pruned to eliminate duplicates Z: 18 27.145 2.370 0.906 0.480 0.882 0.765 CB 1.686 28 residues pruned to eliminate duplicates Z: 47 57.809 2.439 1.163 0.475 0.935 0.630 CB 1.772 47 residues pruned to eliminate duplicates Z: 10 22.191 2.136 0.543 0.911 1.000 0.667 CA 1.591 10 residues pruned to eliminate duplicates Z: 8 14.956 2.093 1.476 0.571 1.000 0.857 CB 1.018 8 residues pruned to eliminate duplicates Z: 17 34.251 2.381 1.291 0.386 0.938 0.688 CB 1.890 17 residues pruned to eliminate duplicates Z: 29 46.808 2.227 0.889 0.733 1.000 0.750 C 1.706 29 residues pruned to eliminate duplicates Z: 30 34.901 2.266 1.034 0.448 0.897 0.517 CB 1.654 30 residues pruned to eliminate duplicates Z: 8 16.322 2.040 0.824 0.785 0.857 0.571 C 1.505 8 residues pruned to eliminate duplicates Z: 10 19.720 2.154 0.541 0.891 1.000 0.778 CA 1.424 10 residues pruned to eliminate duplicates Z: 40 57.886 2.298 1.003 0.696 0.949 0.795 CB 1.775 40 residues pruned to eliminate duplicates Z: 10 14.801 2.154 0.459 0.469 0.889 0.444 CA 1.822 10 residues pruned to eliminate duplicates Z: 10 23.660 2.145 0.718 0.887 1.000 0.667 CA 1.543 10 residues pruned to eliminate duplicates Z: 24 82.947 2.374 1.737 0.942 1.000 0.957 CB 1.846 23 residues pruned to eliminate duplicates Z: 9 21.940 2.312 0.437 0.877 1.000 0.750 CA 1.696 9 residues pruned to eliminate duplicates Z: 20 37.241 2.033 0.998 0.889 0.947 0.842 CB 1.599 20 residues pruned to eliminate duplicates Z: 9 16.947 2.298 0.169 0.896 1.000 0.875 CB 1.598 9 residues pruned to eliminate duplicates Z: 25 66.900 2.298 1.423 0.889 0.958 0.875 C 1.843 25 residues pruned to eliminate duplicates Z: 20 33.227 2.060 0.727 0.881 0.947 0.789 CB 1.638 20 residues pruned to eliminate duplicates Z: 7 24.076 2.352 0.861 0.800 1.000 0.833 CB 1.727 7 residues pruned to eliminate duplicates Z: 18 16.332 1.921 0.569 0.522 0.941 0.529 CB 1.366 Z: 19 46.078 2.142 1.133 0.911 1.000 0.778 CB 1.685 19 residues pruned to eliminate duplicates Z: 39 53.639 2.380 1.155 0.560 0.868 0.737 CB 1.844 39 residues pruned to eliminate duplicates Z: 19 34.216 2.253 1.232 0.570 0.833 0.722 C 1.799 19 residues pruned to eliminate duplicates Z: 14 48.438 2.221 1.617 0.904 1.000 0.769 CB 1.646 14 residues pruned to eliminate duplicates Z: 21 32.694 2.213 0.755 0.576 0.950 0.650 C 1.841 21 residues pruned to eliminate duplicates Z: 20 32.250 2.084 0.622 0.911 1.000 0.947 CB 1.552 20 residues pruned to eliminate duplicates Z: 7 12.443 1.893 0.413 0.834 1.000 0.667 CB 1.424 7 residues pruned to eliminate duplicates Z: 20 45.456 2.321 1.308 0.657 0.947 0.842 C 1.775 20 residues pruned to eliminate duplicates Z: 25 70.417 2.328 1.411 0.912 1.000 0.750 CB 1.814 25 residues pruned to eliminate duplicates Z: 22 30.988 2.241 0.758 0.551 0.952 0.714 CB 1.715 22 residues pruned to eliminate duplicates Z: 20 32.691 2.074 0.607 0.899 1.000 0.947 CB 1.608 20 residues pruned to eliminate duplicates Z: 8 18.606 2.228 0.840 0.745 0.857 0.429 CA 1.607 8 residues pruned to eliminate duplicates Z: 10 15.408 2.041 1.187 0.595 0.667 0.667 C 1.576 10 residues pruned to eliminate duplicates Z: 17 35.976 2.399 1.457 0.514 0.875 0.688 CB 1.720 17 residues pruned to eliminate duplicates Z: 11 17.482 1.987 0.292 0.907 1.000 0.900 CA 1.531 11 residues pruned to eliminate duplicates Z: 19 40.407 2.162 0.872 0.917 1.000 0.889 CB 1.660 19 residues pruned to eliminate duplicates Z: 10 12.461 1.851 0.747 0.546 1.000 0.889 CB 1.228 10 residues pruned to eliminate duplicates Z: 9 16.957 2.004 0.629 0.796 1.000 0.875 CB 1.416 9 residues pruned to eliminate duplicates Z: 17 30.089 2.327 1.363 0.478 0.812 0.625 CB 1.721 17 residues pruned to eliminate duplicates Z: 10 25.186 2.179 0.751 0.909 1.000 0.667 CA 1.561 10 residues pruned to eliminate duplicates Z: 9 10.272 1.723 0.126 0.897 1.000 1.000 CB 1.339 8 residues pruned to eliminate duplicates Z: 14 17.080 2.103 0.685 0.480 0.846 0.769 C 1.612 14 residues pruned to eliminate duplicates Z: 15 24.498 2.296 1.125 0.474 0.786 0.643 CB 1.754 15 residues pruned to eliminate duplicates Z: 24 76.914 2.337 1.655 0.923 1.000 0.913 C 1.816 25 residues pruned to eliminate duplicates Z: 9 7.604 1.662 0.392 0.490 0.875 0.500 CA 1.342 9 residues pruned to eliminate duplicates Z: 10 15.099 2.108 0.912 0.493 0.778 0.667 CB 1.617 10 residues pruned to eliminate duplicates Z: 7 6.888 1.794 0.196 0.722 1.000 0.333 CB 1.072 7 residues pruned to eliminate duplicates Z: 12 11.996 2.124 0.891 0.372 0.818 0.455 CB 1.263 12 residues pruned to eliminate duplicates Z: 9 9.687 1.769 0.051 0.893 1.000 0.750 CB 1.322 9 residues pruned to eliminate duplicates Z: 14 28.990 2.251 1.150 0.513 0.923 0.615 CA 1.777 14 residues pruned to eliminate duplicates Z: 17 17.369 2.182 0.759 0.358 0.812 0.438 CB 1.624 17 residues pruned to eliminate duplicates Z: 61 62.448 2.442 1.128 0.476 0.917 0.583 CB 1.734 61 residues pruned to eliminate duplicates Z: 41 60.622 2.259 1.081 0.702 0.950 0.775 CB 1.787 41 residues pruned to eliminate duplicates Z: 9 15.467 1.987 0.913 0.679 0.875 0.625 CB 1.395 9 residues pruned to eliminate duplicates Z: 29 42.339 2.225 0.773 0.747 0.929 0.821 C 1.752 29 residues pruned to eliminate duplicates Z: 11 17.406 2.028 0.406 0.904 1.000 0.900 CA 1.375 11 residues pruned to eliminate duplicates Z: 20 34.370 2.104 0.675 0.907 1.000 0.947 CB 1.590 20 residues pruned to eliminate duplicates Z: 28 22.867 2.122 0.754 0.404 0.852 0.481 CB 1.535 28 residues pruned to eliminate duplicates Z: 47 59.781 2.296 1.098 0.650 0.935 0.717 CB 1.702 47 residues pruned to eliminate duplicates Z: 36 47.866 2.156 1.002 0.687 0.943 0.771 C 1.674 36 residues pruned to eliminate duplicates Z: 16 16.241 2.057 0.506 0.489 1.000 0.600 CB 1.369 16 residues pruned to eliminate duplicates Z: 22 32.310 2.076 1.192 0.500 0.952 0.714 CB 1.628 22 residues pruned to eliminate duplicates Z: 25 32.441 2.228 0.791 0.551 0.958 0.708 CB 1.648 25 residues pruned to eliminate duplicates Z: 43 42.129 2.289 0.991 0.472 0.881 0.381 CB 1.665 43 residues pruned to eliminate duplicates Z: 26 29.458 2.238 0.751 0.425 0.880 0.520 CB 1.847 26 residues pruned to eliminate duplicates Z: 8 9.195 1.783 0.007 0.913 1.000 1.000 CB 1.371 8 residues pruned to eliminate duplicates Z: 16 39.738 2.331 1.126 0.562 1.000 0.733 CB 1.950 16 residues pruned to eliminate duplicates Z: 7 6.823 1.887 1.040 0.513 0.833 0.667 CB 0.857 7 residues pruned to eliminate duplicates Z: 15 6.720 1.679 0.434 0.322 0.714 0.429 CB 1.271 Z: 18 37.920 2.165 0.743 0.922 1.000 0.824 CB 1.714 18 residues pruned to eliminate duplicates Z: 8 8.064 1.760 -0.043 0.894 1.000 0.857 CB 1.297 8 residues pruned to eliminate duplicates Z: 23 19.567 2.064 0.780 0.311 0.864 0.500 C 1.620 23 residues pruned to eliminate duplicates Z: 24 36.402 2.232 1.266 0.429 0.957 0.652 CB 1.689 24 residues pruned to eliminate duplicates Z: 20 35.091 2.106 0.663 0.878 1.000 0.947 CB 1.668 20 residues pruned to eliminate duplicates Z: 8 13.779 1.922 0.702 0.601 0.857 0.857 CA 1.687 8 residues pruned to eliminate duplicates Z: 9 16.299 1.939 0.835 0.804 1.000 0.625 CA 1.241 9 residues pruned to eliminate duplicates Z: 10 6.946 1.474 0.063 0.856 1.000 0.444 CB 1.089 10 residues pruned to eliminate duplicates Z: 9 18.294 2.038 0.939 0.673 0.875 0.750 CB 1.595 9 residues pruned to eliminate duplicates Z: 9 13.488 1.844 1.197 0.472 1.000 0.625 C 1.211 9 residues pruned to eliminate duplicates Z: 18 17.341 1.800 0.728 0.479 0.941 0.647 C 1.469 18 residues pruned to eliminate duplicates Z: 19 42.334 2.168 0.917 0.923 1.000 0.944 CB 1.686 19 residues pruned to eliminate duplicates Z: 21 21.802 2.042 0.680 0.449 0.950 0.650 CB 1.576 21 residues pruned to eliminate duplicates Z: 6 8.611 1.918 1.199 0.564 0.800 0.800 C 1.073 6 residues pruned to eliminate duplicates Z: 7 19.976 2.207 0.701 0.792 1.000 1.000 CB 1.681 7 residues pruned to eliminate duplicates Z: 23 53.608 2.500 1.274 0.541 0.955 0.773 C 2.022 23 residues pruned to eliminate duplicates Z: 8 9.184 1.816 0.011 0.917 1.000 0.857 CB 1.335 8 residues pruned to eliminate duplicates Z: 6 4.693 1.624 -0.171 0.676 1.000 0.800 O 1.326 Z: 46 47.414 2.346 1.027 0.464 0.933 0.489 CB 1.651 46 residues pruned to eliminate duplicates Z: 29 36.175 2.109 0.710 0.710 0.964 0.821 C 1.625 29 residues pruned to eliminate duplicates Z: 8 11.086 1.905 0.749 0.441 0.857 0.571 C 1.560 8 residues pruned to eliminate duplicates Z: 23 72.081 2.338 1.658 0.919 0.955 0.864 C 1.825 23 residues pruned to eliminate duplicates Z: 21 37.594 2.175 1.231 0.557 0.950 0.700 CB 1.725 21 residues pruned to eliminate duplicates Z: 10 21.583 2.097 0.541 0.901 1.000 0.778 C 1.589 10 residues pruned to eliminate duplicates Z: 21 33.546 2.274 0.975 0.602 0.850 0.750 CB 1.782 21 residues pruned to eliminate duplicates Z: 6 2.748 1.606 -0.049 0.463 0.800 0.600 CB 1.045 Z: 9 15.201 2.075 0.395 0.810 1.000 0.500 CB 1.417 9 residues pruned to eliminate duplicates Z: 20 36.689 2.111 0.709 0.898 1.000 0.895 CB 1.669 20 residues pruned to eliminate duplicates Z: 8 7.963 1.784 0.518 0.664 0.714 0.571 C 1.336 8 residues pruned to eliminate duplicates Z: 11 20.747 2.014 0.660 0.876 1.000 0.700 CA 1.426 11 residues pruned to eliminate duplicates Z: 7 11.240 1.795 0.444 0.812 1.000 0.667 CA 1.348 7 residues pruned to eliminate duplicates Z: 9 14.107 2.030 0.402 0.791 1.000 0.750 CB 1.357 9 residues pruned to eliminate duplicates Z: 9 9.959 1.818 0.663 0.535 0.875 0.875 CA 1.287 9 residues pruned to eliminate duplicates Z: 9 9.205 1.966 0.764 0.391 0.750 0.625 CB 1.404 9 residues pruned to eliminate duplicates Z: 23 33.459 2.283 1.111 0.564 0.864 0.636 CB 1.611 23 residues pruned to eliminate duplicates Z: 7 9.870 1.693 0.721 0.684 0.833 0.667 C 1.402 7 residues pruned to eliminate duplicates Z: 6 5.605 1.694 0.249 0.484 1.000 0.600 CA 1.204 6 residues pruned to eliminate duplicates Z: 7 10.314 2.136 0.881 0.544 0.833 0.833 CB 1.205 7 residues pruned to eliminate duplicates Z: 7 11.153 1.971 0.830 0.477 0.833 0.833 CB 1.551 7 residues pruned to eliminate duplicates Z: 16 28.590 2.385 0.841 0.515 0.933 0.600 CB 1.775 16 residues pruned to eliminate duplicates Z: 24 42.830 2.395 1.366 0.545 0.913 0.739 CB 1.652 24 residues pruned to eliminate duplicates Z: 19 12.569 1.863 0.520 0.482 0.889 0.500 CB 1.198 19 residues pruned to eliminate duplicates Z: 26 30.645 2.236 1.050 0.416 0.840 0.600 CB 1.737 26 residues pruned to eliminate duplicates Z: 6 3.363 1.406 0.260 0.297 1.000 0.600 C 1.065 6 residues pruned to eliminate duplicates Z: 10 10.471 1.593 0.353 0.899 0.889 0.667 C 1.302 10 residues pruned to eliminate duplicates Z: 24 20.956 1.981 0.654 0.444 0.913 0.478 C 1.548 24 residues pruned to eliminate duplicates Z: 9 8.426 1.624 0.182 0.888 0.875 0.750 C 1.278 9 residues pruned to eliminate duplicates Z: 10 35.362 2.387 1.156 0.726 1.000 0.889 C 1.868 10 residues pruned to eliminate duplicates Z: 8 11.250 2.059 1.045 0.490 0.714 0.714 CB 1.429 8 residues pruned to eliminate duplicates Z: 11 5.783 1.520 0.103 0.541 0.900 0.400 CB 1.164 10 residues pruned to eliminate duplicates Z: 7 5.954 1.811 0.917 0.536 0.667 0.667 CB 1.014 15 residues pruned to eliminate duplicates Z: 7 3.714 1.685 0.234 0.333 0.667 0.667 O 1.313 7 residues pruned to eliminate duplicates Z: 6 8.733 2.112 0.736 0.583 1.000 0.400 CB 0.984 6 residues pruned to eliminate duplicates Z: 6 13.663 1.905 1.003 0.770 1.000 1.000 C 1.261 6 residues pruned to eliminate duplicates Z: 15 15.040 1.934 0.551 0.532 1.000 0.714 CB 1.298 15 residues pruned to eliminate duplicates Z: 26 51.692 2.447 1.385 0.559 0.920 0.800 CB 1.818 26 residues pruned to eliminate duplicates Z: 9 5.523 1.772 0.097 0.456 1.000 0.625 CB 1.051 9 residues pruned to eliminate duplicates Z: 17 38.765 2.387 1.298 0.563 0.938 0.750 CB 1.772 17 residues pruned to eliminate duplicates Z: 10 14.108 1.832 0.873 0.823 0.778 0.556 CA 1.331 10 residues pruned to eliminate duplicates Z: 33 43.054 2.290 1.063 0.488 0.969 0.531 CB 1.683 33 residues pruned to eliminate duplicates Z: 13 18.906 2.200 1.093 0.413 0.833 0.667 CA 1.559 28 residues pruned to eliminate duplicates Z: 9 14.566 2.075 0.744 0.492 0.875 0.625 CA 1.640 Z: 28 21.241 2.186 0.750 0.415 0.852 0.333 CB 1.372 28 residues pruned to eliminate duplicates Z: 20 40.543 2.124 0.935 0.881 1.000 0.842 CB 1.638 20 residues pruned to eliminate duplicates Z: 12 18.926 2.106 1.223 0.374 0.909 0.727 CB 1.534 21 residues pruned to eliminate duplicates Z: 35 23.609 1.986 0.773 0.416 0.912 0.324 CB 1.378 39 residues pruned to eliminate duplicates Z: 6 7.187 1.699 0.043 0.860 1.000 0.800 CB 1.333 6 residues pruned to eliminate duplicates Z: 22 28.037 2.282 1.182 0.351 0.905 0.571 CB 1.597 22 residues pruned to eliminate duplicates Z: 6 2.226 1.459 -0.020 0.432 1.000 0.400 CB 0.746 6 residues pruned to eliminate duplicates Z: 27 41.479 2.423 1.376 0.380 0.846 0.692 CB 1.897 27 residues pruned to eliminate duplicates Z: 17 9.579 1.763 0.223 0.512 1.000 0.562 CB 1.097 17 residues pruned to eliminate duplicates Z: 20 32.026 2.063 0.900 0.887 0.947 0.684 CB 1.426 20 residues pruned to eliminate duplicates Z: 23 37.035 2.470 1.142 0.471 0.909 0.500 CB 1.690 23 residues pruned to eliminate duplicates Z: 29 34.760 2.220 1.021 0.456 0.929 0.536 C 1.650 29 residues pruned to eliminate duplicates Z: 15 29.833 2.205 1.081 0.590 0.929 0.571 CB 1.717 15 residues pruned to eliminate duplicates Z: 18 43.586 2.226 0.909 0.922 1.000 1.000 CB 1.749 18 residues pruned to eliminate duplicates Z: 15 7.363 1.734 0.570 0.318 0.786 0.500 CB 1.124 15 residues pruned to eliminate duplicates Z: 18 37.801 2.301 0.946 0.672 0.941 0.882 CA 1.857 18 residues pruned to eliminate duplicates 198 residues left after pruning, divided into chains as follows: A: 23 B: 91 C: 84 CC for partial structure against native data = 37.49 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.401, Connect. = 0.763 for dens.mod. cycle 1 = 0.300, Contrast = 0.459, Connect. = 0.788 for dens.mod. cycle 2 = 0.300, Contrast = 0.535, Connect. = 0.817 for dens.mod. cycle 3 = 0.300, Contrast = 0.541, Connect. = 0.820 for dens.mod. cycle 4 = 0.300, Contrast = 0.550, Connect. = 0.823 for dens.mod. cycle 5 = 0.300, Contrast = 0.556, Connect. = 0.826 for dens.mod. cycle 6 = 0.300, Contrast = 0.562, Connect. = 0.828 for dens.mod. cycle 7 = 0.300, Contrast = 0.566, Connect. = 0.829 for dens.mod. cycle 8 = 0.300, Contrast = 0.570, Connect. = 0.830 for dens.mod. cycle 9 = 0.300, Contrast = 0.573, Connect. = 0.831 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1775 peaks > 0.5 sigma used to seed fragment search Space for about 242 unique residues taking solvent into account 295 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 48.269 2.389 1.108 0.808 0.938 0.750 C 1.954 B: 24 67.638 2.430 1.057 0.905 1.000 0.870 C 2.007 17 residues pruned to eliminate duplicates C: 26 51.162 2.435 1.300 0.460 0.960 0.600 CB 1.982 D: 48 59.698 2.469 1.029 0.472 0.936 0.447 CB 1.912 9 residues pruned to eliminate duplicates E: 25 69.031 2.427 1.175 0.913 0.958 0.917 C 1.972 24 residues pruned to eliminate duplicates F: 25 63.416 2.408 0.964 0.902 1.000 0.792 CB 1.953 25 residues pruned to eliminate duplicates G: 63 73.461 2.564 1.089 0.478 0.919 0.548 CB 1.936 63 residues pruned to eliminate duplicates H: 23 80.075 2.529 1.296 0.944 1.000 0.955 C 2.036 24 residues pruned to eliminate duplicates I: 6 15.697 2.236 0.351 0.777 1.000 0.800 CB 1.820 J: 23 74.992 2.534 1.199 0.927 1.000 0.864 C 2.011 23 residues pruned to eliminate duplicates K: 25 69.489 2.404 1.266 0.882 0.958 0.833 CA 1.966 25 residues pruned to eliminate duplicates L: 24 68.366 2.440 1.157 0.904 0.957 0.913 CA 2.016 24 residues pruned to eliminate duplicates M: 18 47.234 2.287 0.900 0.937 1.000 1.000 CB 1.834 N: 23 79.076 2.514 1.393 0.927 1.000 0.955 C 1.964 23 residues pruned to eliminate duplicates O: 10 23.682 2.371 0.478 0.907 0.889 0.778 CA 1.800 10 residues pruned to eliminate duplicates P: 61 67.915 2.516 1.030 0.450 0.933 0.550 CB 1.937 61 residues pruned to eliminate duplicates Q: 17 34.652 2.463 1.117 0.536 0.875 0.750 CB 1.833 R: 21 45.417 2.132 1.092 0.911 1.000 0.700 CB 1.614 20 residues pruned to eliminate duplicates S: 50 57.178 2.272 0.983 0.619 0.939 0.673 CB 1.725 36 residues pruned to eliminate duplicates T: 8 11.351 2.122 0.397 0.391 0.857 0.571 C 1.893 U: 14 24.567 2.278 1.150 0.511 0.846 0.692 C 1.627 V: 25 73.795 2.402 1.302 0.912 1.000 0.792 C 1.929 25 residues pruned to eliminate duplicates W: 7 17.970 2.440 1.092 0.470 0.833 0.500 CB 1.778 7 residues pruned to eliminate duplicates X: 37 39.390 2.268 0.925 0.489 0.944 0.694 CB 1.609 24 residues pruned to eliminate duplicates Y: 9 22.456 2.349 0.357 0.914 1.000 0.875 CA 1.762 9 residues pruned to eliminate duplicates Z: 20 28.799 2.297 1.065 0.479 0.842 0.737 CB 1.690 20 residues pruned to eliminate duplicates Z: 9 25.141 2.364 0.482 0.910 1.000 0.625 CA 1.799 9 residues pruned to eliminate duplicates Z: 33 39.569 2.167 0.901 0.636 0.906 0.688 C 1.650 33 residues pruned to eliminate duplicates Z: 24 69.025 2.433 1.223 0.898 0.957 0.826 CA 1.990 24 residues pruned to eliminate duplicates Z: 24 68.121 2.449 1.147 0.917 0.957 0.913 C 1.993 24 residues pruned to eliminate duplicates Z: 19 30.955 2.329 0.690 0.598 0.889 0.722 C 1.899 15 residues pruned to eliminate duplicates Z: 24 48.260 2.497 1.218 0.570 0.870 0.696 CB 1.952 24 residues pruned to eliminate duplicates Z: 11 20.754 2.168 0.320 0.901 1.000 0.800 CA 1.637 11 residues pruned to eliminate duplicates Z: 18 43.135 2.260 0.782 0.933 1.000 0.941 CB 1.813 18 residues pruned to eliminate duplicates Z: 23 79.964 2.532 1.312 0.927 1.000 0.864 C 2.040 23 residues pruned to eliminate duplicates Z: 25 70.322 2.413 1.246 0.922 0.958 0.875 C 1.943 25 residues pruned to eliminate duplicates Z: 19 40.366 2.235 0.691 0.934 1.000 0.944 CB 1.756 19 residues pruned to eliminate duplicates Z: 19 38.185 2.428 1.187 0.492 0.889 0.667 CB 1.923 19 residues pruned to eliminate duplicates Z: 25 70.179 2.374 1.220 0.922 1.000 0.750 CB 1.911 24 residues pruned to eliminate duplicates Z: 15 19.845 2.211 0.772 0.451 0.786 0.714 C 1.811 14 residues pruned to eliminate duplicates Z: 20 39.060 2.171 0.790 0.920 0.947 0.895 CB 1.715 20 residues pruned to eliminate duplicates Z: 18 15.806 1.991 0.416 0.504 0.941 0.529 CB 1.439 Z: 19 46.356 2.254 0.943 0.944 0.944 0.944 CA 1.830 20 residues pruned to eliminate duplicates Z: 48 70.462 2.588 1.138 0.489 0.936 0.702 CB 2.006 48 residues pruned to eliminate duplicates Z: 25 68.715 2.435 1.270 0.890 0.958 0.875 C 1.905 25 residues pruned to eliminate duplicates Z: 41 69.924 2.387 1.045 0.696 0.950 0.825 CB 1.992 77 residues pruned to eliminate duplicates Z: 64 61.253 2.484 0.995 0.446 0.873 0.524 CB 1.886 66 residues pruned to eliminate duplicates Z: 10 18.539 2.277 0.484 0.802 0.889 0.778 CB 1.580 10 residues pruned to eliminate duplicates Z: 11 23.565 2.390 1.070 0.454 0.800 0.400 CA 1.974 11 residues pruned to eliminate duplicates Z: 25 71.469 2.442 1.238 0.905 0.958 0.792 C 1.982 25 residues pruned to eliminate duplicates Z: 9 17.515 2.230 1.208 0.482 0.750 0.500 C 1.707 9 residues pruned to eliminate duplicates Z: 20 37.509 2.140 0.842 0.891 0.947 0.842 CB 1.657 20 residues pruned to eliminate duplicates Z: 23 59.149 2.599 1.348 0.585 0.955 0.727 CB 1.995 23 residues pruned to eliminate duplicates Z: 42 57.578 2.555 0.979 0.467 0.927 0.512 CB 1.984 42 residues pruned to eliminate duplicates Z: 35 44.319 2.261 0.785 0.644 0.941 0.735 CB 1.749 35 residues pruned to eliminate duplicates Z: 19 47.111 2.256 0.941 0.907 1.000 0.833 CA 1.803 19 residues pruned to eliminate duplicates Z: 6 11.500 2.196 0.533 0.773 0.800 0.400 CB 1.500 6 residues pruned to eliminate duplicates Z: 25 71.536 2.406 1.178 0.926 1.000 0.792 CB 1.954 25 residues pruned to eliminate duplicates Z: 9 19.874 2.172 0.634 0.695 1.000 0.625 CA 1.657 9 residues pruned to eliminate duplicates Z: 25 78.536 2.421 1.531 0.915 0.958 0.750 C 1.930 25 residues pruned to eliminate duplicates Z: 65 69.260 2.519 1.106 0.458 0.906 0.562 CB 1.879 65 residues pruned to eliminate duplicates Z: 19 40.720 2.270 0.770 0.872 0.944 0.778 CB 1.844 19 residues pruned to eliminate duplicates Z: 9 26.152 2.456 0.483 0.900 1.000 0.750 CB 1.813 9 residues pruned to eliminate duplicates Z: 19 36.012 2.143 0.747 0.884 0.944 0.889 CB 1.735 19 residues pruned to eliminate duplicates Z: 19 43.433 2.249 0.775 0.900 1.000 0.833 CA 1.832 19 residues pruned to eliminate duplicates Z: 23 87.847 2.532 1.577 0.932 1.000 0.864 C 2.005 24 residues pruned to eliminate duplicates Z: 8 20.290 2.329 0.605 0.764 1.000 0.571 CA 1.622 8 residues pruned to eliminate duplicates Z: 18 40.747 2.283 0.676 0.930 1.000 0.941 CB 1.807 18 residues pruned to eliminate duplicates Z: 24 37.300 2.381 0.867 0.495 0.913 0.696 CB 1.925 19 residues pruned to eliminate duplicates Z: 25 74.172 2.424 1.371 0.899 0.958 0.792 CA 1.965 25 residues pruned to eliminate duplicates Z: 9 15.956 2.019 1.168 0.557 0.875 0.875 CB 1.393 9 residues pruned to eliminate duplicates Z: 44 60.627 2.281 0.951 0.683 0.953 0.698 CB 1.841 44 residues pruned to eliminate duplicates Z: 42 56.900 2.315 0.899 0.623 0.927 0.780 CB 1.942 42 residues pruned to eliminate duplicates Z: 15 21.745 2.267 0.777 0.557 0.786 0.714 C 1.738 15 residues pruned to eliminate duplicates Z: 19 45.129 2.289 0.821 0.909 1.000 0.833 CA 1.811 19 residues pruned to eliminate duplicates Z: 31 45.229 2.209 0.737 0.715 1.000 0.767 C 1.772 31 residues pruned to eliminate duplicates Z: 9 11.027 2.055 0.499 0.572 0.875 0.625 CB 1.349 11 residues pruned to eliminate duplicates Z: 24 74.368 2.457 1.407 0.912 0.957 0.783 C 1.941 24 residues pruned to eliminate duplicates Z: 19 40.733 2.364 0.920 0.630 0.944 0.611 CB 1.983 19 residues pruned to eliminate duplicates Z: 21 37.278 2.312 0.857 0.625 0.950 0.850 CB 1.817 21 residues pruned to eliminate duplicates Z: 24 58.395 2.401 0.887 0.916 1.000 0.826 C 1.898 24 residues pruned to eliminate duplicates Z: 19 41.365 2.216 0.795 0.916 1.000 0.833 CA 1.731 19 residues pruned to eliminate duplicates Z: 17 22.758 2.383 0.606 0.445 0.812 0.625 C 1.936 17 residues pruned to eliminate duplicates Z: 25 67.966 2.389 1.259 0.869 0.958 0.708 CB 1.959 25 residues pruned to eliminate duplicates Z: 10 27.887 2.276 0.638 0.920 1.000 0.667 CA 1.756 10 residues pruned to eliminate duplicates Z: 47 45.767 2.305 1.088 0.420 0.870 0.413 CB 1.753 47 residues pruned to eliminate duplicates Z: 6 13.034 1.825 0.871 0.712 1.000 0.400 CB 1.409 6 residues pruned to eliminate duplicates Z: 26 25.860 2.078 0.974 0.436 0.880 0.680 CB 1.531 Z: 8 13.755 1.941 0.405 0.631 1.000 0.286 CA 1.685 8 residues pruned to eliminate duplicates Z: 16 13.130 2.069 0.365 0.439 0.867 0.400 CB 1.476 16 residues pruned to eliminate duplicates Z: 18 38.182 2.256 0.571 0.942 1.000 0.941 CB 1.812 18 residues pruned to eliminate duplicates Z: 8 7.532 1.796 -0.090 0.905 1.000 0.857 CB 1.240 Z: 10 17.809 2.285 0.044 0.921 1.000 1.000 CA 1.750 10 residues pruned to eliminate duplicates Z: 20 42.856 2.353 1.006 0.626 0.947 0.737 CB 1.953 20 residues pruned to eliminate duplicates Z: 16 25.544 2.213 0.681 0.480 1.000 0.600 CB 1.810 15 residues pruned to eliminate duplicates Z: 41 69.158 2.352 1.015 0.718 0.975 0.775 C 1.943 43 residues pruned to eliminate duplicates Z: 10 22.371 2.232 0.324 0.901 1.000 0.778 CB 1.801 10 residues pruned to eliminate duplicates Z: 19 42.670 2.260 0.746 0.910 1.000 0.778 CB 1.808 19 residues pruned to eliminate duplicates Z: 42 48.336 2.329 0.647 0.635 0.902 0.707 CB 1.921 42 residues pruned to eliminate duplicates Z: 9 21.010 2.462 0.153 0.913 1.000 1.000 CB 1.852 9 residues pruned to eliminate duplicates Z: 22 36.842 2.205 1.197 0.561 0.952 0.714 CB 1.642 17 residues pruned to eliminate duplicates Z: 18 12.666 1.790 0.315 0.538 0.882 0.588 CB 1.424 16 residues pruned to eliminate duplicates Z: 31 43.332 2.249 0.735 0.741 0.900 0.833 C 1.815 31 residues pruned to eliminate duplicates Z: 7 7.671 2.106 1.184 0.538 0.833 0.667 CB 0.787 7 residues pruned to eliminate duplicates Z: 7 9.387 1.914 0.064 0.882 1.000 1.000 CB 1.362 8 residues pruned to eliminate duplicates Z: 18 26.796 2.362 0.947 0.473 0.882 0.824 CB 1.646 18 residues pruned to eliminate duplicates Z: 42 57.312 2.367 0.844 0.669 0.902 0.732 CB 1.944 42 residues pruned to eliminate duplicates Z: 20 37.324 2.197 0.564 0.903 1.000 0.947 CB 1.777 20 residues pruned to eliminate duplicates Z: 7 10.687 1.814 0.314 0.846 1.000 0.833 CA 1.360 7 residues pruned to eliminate duplicates Z: 6 12.386 1.902 0.758 0.765 1.000 0.800 CA 1.310 6 residues pruned to eliminate duplicates Z: 12 13.754 1.903 0.927 0.392 0.818 0.636 CA 1.550 38 residues pruned to eliminate duplicates Z: 8 20.547 2.331 0.721 0.765 0.857 0.571 CA 1.786 8 residues pruned to eliminate duplicates Z: 18 32.008 2.297 0.942 0.540 0.941 0.647 CB 1.777 18 residues pruned to eliminate duplicates Z: 21 42.211 2.389 1.076 0.564 0.900 0.850 CB 1.988 21 residues pruned to eliminate duplicates Z: 8 9.472 1.730 0.089 0.855 1.000 0.857 C 1.402 8 residues pruned to eliminate duplicates Z: 17 8.047 1.809 0.234 0.432 0.812 0.438 CB 1.190 17 residues pruned to eliminate duplicates Z: 32 51.344 2.528 0.923 0.487 0.968 0.613 CB 1.986 32 residues pruned to eliminate duplicates Z: 18 14.242 1.915 0.636 0.446 0.882 0.588 CB 1.321 18 residues pruned to eliminate duplicates Z: 24 24.997 2.111 0.828 0.449 0.870 0.522 CA 1.637 24 residues pruned to eliminate duplicates Z: 23 31.493 2.393 0.742 0.516 0.864 0.727 CB 1.836 23 residues pruned to eliminate duplicates Z: 11 23.435 2.279 0.850 0.548 0.900 0.500 CB 1.863 11 residues pruned to eliminate duplicates Z: 17 38.148 2.381 1.265 0.533 0.938 0.750 CB 1.826 17 residues pruned to eliminate duplicates Z: 6 8.360 1.560 0.474 0.809 1.000 0.800 N 1.242 6 residues pruned to eliminate duplicates Z: 23 80.951 2.460 1.541 0.933 1.000 0.727 C 1.927 23 residues pruned to eliminate duplicates Z: 9 14.686 1.962 1.014 0.563 0.750 0.625 CB 1.648 9 residues pruned to eliminate duplicates Z: 29 42.456 2.286 0.794 0.678 0.929 0.714 CB 1.789 29 residues pruned to eliminate duplicates Z: 28 43.089 2.419 1.174 0.461 0.889 0.593 CB 1.847 28 residues pruned to eliminate duplicates Z: 10 15.431 2.137 1.013 0.470 0.778 0.667 C 1.584 10 residues pruned to eliminate duplicates Z: 25 62.979 2.382 1.110 0.892 0.958 0.792 C 1.917 25 residues pruned to eliminate duplicates Z: 9 16.167 1.940 0.485 0.806 1.000 0.750 CA 1.519 9 residues pruned to eliminate duplicates Z: 16 28.010 2.216 0.801 0.547 0.933 0.667 CB 1.854 16 residues pruned to eliminate duplicates Z: 8 9.378 2.043 1.176 0.350 0.714 0.571 CB 1.313 8 residues pruned to eliminate duplicates Z: 14 15.492 2.261 0.566 0.418 0.769 0.615 C 1.719 14 residues pruned to eliminate duplicates Z: 37 43.284 2.287 0.939 0.467 0.972 0.667 CB 1.730 7 residues pruned to eliminate duplicates Z: 25 30.616 2.227 1.138 0.430 0.917 0.583 CB 1.540 25 residues pruned to eliminate duplicates Z: 11 21.764 2.425 1.057 0.498 0.800 0.400 CB 1.728 11 residues pruned to eliminate duplicates Z: 17 17.834 1.880 0.503 0.498 1.000 0.688 C 1.580 16 residues pruned to eliminate duplicates Z: 6 8.355 2.065 0.169 0.659 0.800 0.800 C 1.670 6 residues pruned to eliminate duplicates Z: 19 40.846 2.226 0.691 0.910 1.000 0.944 CA 1.813 19 residues pruned to eliminate duplicates Z: 17 26.450 2.343 0.914 0.448 0.938 0.625 CB 1.660 19 residues pruned to eliminate duplicates Z: 23 68.503 2.472 1.120 0.916 1.000 0.955 C 1.968 23 residues pruned to eliminate duplicates Z: 9 11.606 1.845 0.873 0.537 0.750 0.750 CA 1.527 9 residues pruned to eliminate duplicates Z: 7 8.772 1.917 -0.008 0.896 1.000 0.833 CB 1.349 7 residues pruned to eliminate duplicates Z: 19 43.763 2.265 0.771 0.915 1.000 1.000 CB 1.817 19 residues pruned to eliminate duplicates Z: 8 9.267 1.812 0.031 0.906 1.000 0.857 CB 1.335 8 residues pruned to eliminate duplicates Z: 23 54.921 2.580 1.262 0.584 0.909 0.636 CB 2.035 23 residues pruned to eliminate duplicates Z: 24 36.087 2.528 0.883 0.479 0.870 0.391 CB 1.857 24 residues pruned to eliminate duplicates Z: 41 49.091 2.456 0.848 0.500 0.925 0.625 CB 1.848 41 residues pruned to eliminate duplicates Z: 7 16.804 2.262 0.450 0.716 1.000 0.667 CB 1.721 7 residues pruned to eliminate duplicates Z: 6 6.590 1.791 0.578 0.622 0.800 0.800 CB 1.161 6 residues pruned to eliminate duplicates Z: 24 71.617 2.382 1.536 0.902 0.913 0.826 C 1.931 24 residues pruned to eliminate duplicates Z: 19 45.117 2.491 1.510 0.490 0.889 0.667 CB 1.933 19 residues pruned to eliminate duplicates Z: 25 40.056 2.321 1.042 0.556 0.958 0.625 CB 1.705 25 residues pruned to eliminate duplicates Z: 8 4.327 1.944 0.234 0.332 0.714 0.429 CB 1.147 8 residues pruned to eliminate duplicates Z: 11 13.064 2.067 1.168 0.484 0.700 0.600 CB 1.339 11 residues pruned to eliminate duplicates Z: 6 6.204 1.765 0.085 0.830 1.000 1.000 CA 1.089 6 residues pruned to eliminate duplicates Z: 7 9.128 2.099 1.135 0.454 0.667 0.500 CA 1.308 6 residues pruned to eliminate duplicates Z: 8 5.878 1.679 -0.220 0.893 1.000 1.000 CB 1.218 8 residues pruned to eliminate duplicates Z: 10 10.499 1.841 0.862 0.457 0.778 0.556 CB 1.372 10 residues pruned to eliminate duplicates Z: 13 20.090 2.258 1.118 0.247 0.917 0.500 CA 1.772 13 residues pruned to eliminate duplicates Z: 9 6.506 1.668 0.031 0.660 0.875 0.500 CB 1.318 Z: 7 2.173 1.672 0.162 0.387 0.667 0.667 CA 0.771 7 residues pruned to eliminate duplicates Z: 19 48.158 2.176 1.019 0.959 1.000 1.000 CA 1.770 19 residues pruned to eliminate duplicates Z: 7 19.164 2.263 0.443 0.769 1.000 0.500 C 1.888 7 residues pruned to eliminate duplicates Z: 17 26.614 2.358 1.178 0.353 0.812 0.625 CA 1.870 17 residues pruned to eliminate duplicates Z: 21 40.696 2.214 0.830 0.848 0.950 0.800 CB 1.754 21 residues pruned to eliminate duplicates Z: 24 81.865 2.463 1.474 0.933 1.000 0.783 C 1.955 25 residues pruned to eliminate duplicates Z: 19 48.289 2.282 0.920 0.925 1.000 1.000 CA 1.823 19 residues pruned to eliminate duplicates Z: 65 72.017 2.522 1.056 0.478 0.938 0.547 CB 1.894 65 residues pruned to eliminate duplicates Z: 43 64.755 2.548 1.116 0.521 0.929 0.619 CB 1.956 43 residues pruned to eliminate duplicates Z: 7 6.153 1.507 0.270 0.799 1.000 0.667 CB 1.010 7 residues pruned to eliminate duplicates Z: 10 13.385 2.155 0.185 0.825 0.889 0.778 CB 1.484 10 residues pruned to eliminate duplicates Z: 33 42.239 2.122 0.808 0.644 0.969 0.688 CB 1.755 33 residues pruned to eliminate duplicates Z: 7 9.931 2.003 0.008 0.908 1.000 0.833 CB 1.426 7 residues pruned to eliminate duplicates Z: 15 13.562 1.973 0.467 0.444 0.929 0.714 CB 1.429 15 residues pruned to eliminate duplicates Z: 21 22.374 2.071 0.683 0.441 0.850 0.550 C 1.794 21 residues pruned to eliminate duplicates Z: 7 14.408 2.182 1.031 0.533 0.833 0.833 C 1.541 7 residues pruned to eliminate duplicates Z: 19 49.658 2.212 1.058 0.953 1.000 0.889 CB 1.770 19 residues pruned to eliminate duplicates Z: 11 27.430 2.255 1.006 0.734 0.900 0.900 C 1.727 11 residues pruned to eliminate duplicates Z: 24 43.951 2.465 1.139 0.557 0.870 0.696 CB 1.891 24 residues pruned to eliminate duplicates Z: 13 23.724 2.056 1.043 0.655 1.000 0.833 CB 1.411 13 residues pruned to eliminate duplicates Z: 17 25.008 2.293 0.892 0.448 0.875 0.500 CB 1.736 17 residues pruned to eliminate duplicates Z: 11 23.304 2.518 0.669 0.393 1.000 0.600 CA 1.962 11 residues pruned to eliminate duplicates Z: 7 9.335 1.531 0.490 0.811 1.000 0.833 CA 1.274 5 residues pruned to eliminate duplicates Z: 10 23.120 2.137 0.921 0.685 1.000 0.667 CB 1.584 10 residues pruned to eliminate duplicates 8 1.476 1.332 -0.138 0.207 0.714 0.429 N 0.962 ? Z: 9 8.250 1.842 0.439 0.449 0.750 0.500 C 1.547 Z: 6 6.440 1.510 0.616 0.515 1.000 1.000 C 1.162 6 residues pruned to eliminate duplicates Z: 18 46.235 2.510 1.215 0.566 0.941 0.882 CA 2.010 18 residues pruned to eliminate duplicates Z: 18 29.585 2.290 0.927 0.579 0.824 0.647 CB 1.829 18 residues pruned to eliminate duplicates Z: 17 15.740 2.034 0.423 0.470 0.938 0.438 CB 1.495 17 residues pruned to eliminate duplicates Z: 11 23.737 2.360 1.111 0.489 0.900 0.600 CA 1.693 11 residues pruned to eliminate duplicates Z: 20 29.708 2.182 1.016 0.530 0.842 0.632 CA 1.786 20 residues pruned to eliminate duplicates Z: 17 25.377 2.465 0.711 0.491 0.812 0.625 CB 1.868 17 residues pruned to eliminate duplicates Z: 19 40.662 2.211 0.861 0.898 0.944 0.944 CB 1.764 19 residues pruned to eliminate duplicates Z: 12 19.695 2.008 0.900 0.603 0.909 0.636 CB 1.552 12 residues pruned to eliminate duplicates Z: 10 6.139 1.567 1.085 0.372 0.667 0.333 CB 1.078 17 residues pruned to eliminate duplicates Z: 12 16.503 2.181 0.955 0.212 0.909 0.273 C 1.804 12 residues pruned to eliminate duplicates Z: 42 51.153 2.417 1.058 0.446 0.927 0.537 CB 1.833 42 residues pruned to eliminate duplicates Z: 23 69.463 2.509 1.149 0.909 0.955 0.818 CA 2.043 23 residues pruned to eliminate duplicates Z: 6 3.260 1.543 -0.132 0.639 0.800 0.600 CA 1.194 Z: 24 82.648 2.468 1.494 0.925 1.000 0.913 C 1.964 24 residues pruned to eliminate duplicates Z: 44 39.514 2.301 0.795 0.441 0.907 0.465 CB 1.709 44 residues pruned to eliminate duplicates Z: 6 6.535 1.651 0.196 0.854 1.000 1.000 CB 1.094 6 residues pruned to eliminate duplicates Z: 21 74.588 2.509 1.596 0.848 0.950 0.850 C 2.000 21 residues pruned to eliminate duplicates Z: 37 54.028 2.436 1.258 0.442 0.917 0.611 CB 1.896 37 residues pruned to eliminate duplicates Z: 17 34.027 2.524 0.952 0.540 0.875 0.688 CB 1.897 17 residues pruned to eliminate duplicates Z: 29 52.948 2.308 0.923 0.726 1.000 0.786 CB 1.839 29 residues pruned to eliminate duplicates Z: 24 42.213 2.562 0.952 0.490 0.913 0.391 CB 1.946 26 residues pruned to eliminate duplicates Z: 14 16.156 2.018 0.500 0.489 1.000 0.692 CB 1.497 14 residues pruned to eliminate duplicates Z: 32 43.931 2.347 1.266 0.388 0.903 0.677 CB 1.850 32 residues pruned to eliminate duplicates Z: 6 7.350 1.709 0.981 0.600 0.800 0.800 C 1.104 6 residues pruned to eliminate duplicates Z: 9 31.346 2.412 0.767 0.917 1.000 0.875 CA 1.835 9 residues pruned to eliminate duplicates Z: 30 43.302 2.250 0.723 0.723 0.931 0.690 CB 1.822 30 residues pruned to eliminate duplicates Z: 27 43.744 2.490 0.924 0.474 0.962 0.538 CB 1.911 27 residues pruned to eliminate duplicates Z: 6 5.960 1.913 0.657 0.121 1.000 0.400 CB 1.354 6 residues pruned to eliminate duplicates Z: 18 19.002 2.113 0.962 0.325 0.765 0.588 CA 1.763 18 residues pruned to eliminate duplicates Z: 21 57.357 2.405 1.184 0.789 1.000 0.750 CA 1.895 21 residues pruned to eliminate duplicates Z: 11 30.465 2.529 1.032 0.466 1.000 0.900 CA 1.941 11 residues pruned to eliminate duplicates Z: 27 32.491 2.288 0.834 0.460 0.962 0.692 CB 1.645 27 residues pruned to eliminate duplicates Z: 7 21.961 2.219 1.077 0.788 0.833 0.833 C 1.813 7 residues pruned to eliminate duplicates Z: 11 44.465 2.537 1.134 0.791 1.000 0.800 CA 2.012 11 residues pruned to eliminate duplicates Z: 9 15.903 1.881 0.618 0.782 1.000 1.000 CA 1.441 9 residues pruned to eliminate duplicates Z: 6 3.413 1.410 0.682 0.398 0.800 0.600 CB 0.896 Z: 9 5.193 1.732 0.085 0.451 0.750 0.375 CA 1.371 9 residues pruned to eliminate duplicates Z: 18 62.575 2.535 1.338 0.834 0.941 0.941 CA 2.040 18 residues pruned to eliminate duplicates Z: 9 15.829 1.907 0.623 0.767 1.000 0.875 CB 1.428 9 residues pruned to eliminate duplicates Z: 7 6.134 1.849 -0.132 0.886 1.000 0.833 CB 1.126 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 26 65.234 2.393 1.168 0.862 0.960 0.800 C 1.923 26 residues pruned to eliminate duplicates Z: 25 56.998 2.404 1.015 0.843 0.917 0.833 C 1.951 25 residues pruned to eliminate duplicates Z: 26 62.721 2.383 1.144 0.801 1.000 0.800 C 1.887 26 residues pruned to eliminate duplicates Z: 26 69.392 2.372 1.388 0.837 0.960 0.840 C 1.909 26 residues pruned to eliminate duplicates Z: 24 74.107 2.508 1.434 0.869 0.957 0.870 C 1.932 24 residues pruned to eliminate duplicates Z: 25 71.946 2.437 1.305 0.854 1.000 0.750 C 1.932 25 residues pruned to eliminate duplicates Z: 25 74.584 2.426 1.432 0.861 1.000 0.875 C 1.897 25 residues pruned to eliminate duplicates Z: 26 69.100 2.357 1.373 0.858 0.960 0.760 C 1.896 26 residues pruned to eliminate duplicates Z: 25 69.366 2.422 1.419 0.835 0.958 0.792 C 1.889 25 residues pruned to eliminate duplicates Z: 25 75.339 2.435 1.444 0.856 1.000 0.875 C 1.906 25 residues pruned to eliminate duplicates Z: 26 70.155 2.393 1.393 0.845 0.960 0.800 C 1.897 26 residues pruned to eliminate duplicates Z: 25 74.523 2.427 1.419 0.889 0.958 0.875 C 1.947 25 residues pruned to eliminate duplicates Z: 25 68.683 2.388 1.398 0.849 0.958 0.833 C 1.893 25 residues pruned to eliminate duplicates Z: 25 71.448 2.443 1.487 0.833 0.958 0.750 C 1.879 25 residues pruned to eliminate duplicates Z: 26 71.228 2.366 1.497 0.832 0.960 0.760 C 1.886 26 residues pruned to eliminate duplicates Z: 25 72.354 2.413 1.470 0.855 0.958 0.833 C 1.908 25 residues pruned to eliminate duplicates Z: 25 70.002 2.438 1.430 0.835 0.958 0.833 C 1.885 25 residues pruned to eliminate duplicates Z: 24 84.229 2.508 1.579 0.892 1.000 0.783 C 1.950 24 residues pruned to eliminate duplicates Z: 25 77.792 2.401 1.587 0.863 1.000 0.833 C 1.876 25 residues pruned to eliminate duplicates Z: 24 78.512 2.490 1.529 0.895 0.957 0.913 C 1.949 24 residues pruned to eliminate duplicates Z: 24 83.301 2.508 1.593 0.869 1.000 0.652 C 1.951 25 residues pruned to eliminate duplicates Z: 9 16.161 1.725 0.844 0.896 1.000 0.750 CB 1.287 9 residues pruned to eliminate duplicates Z: 40 40.473 2.158 0.752 0.598 0.897 0.692 C 1.740 40 residues pruned to eliminate duplicates Z: 32 43.805 2.266 0.812 0.624 0.903 0.742 C 1.887 32 residues pruned to eliminate duplicates Z: 29 48.627 2.320 0.899 0.707 0.964 0.786 C 1.793 29 residues pruned to eliminate duplicates Z: 44 41.777 2.198 0.633 0.592 0.930 0.744 CB 1.746 44 residues pruned to eliminate duplicates Z: 30 50.772 2.289 0.835 0.748 0.966 0.690 C 1.862 30 residues pruned to eliminate duplicates Z: 29 44.798 2.335 0.722 0.716 0.929 0.750 C 1.865 29 residues pruned to eliminate duplicates Z: 29 51.178 2.343 0.930 0.730 0.929 0.821 C 1.873 29 residues pruned to eliminate duplicates Z: 30 44.185 2.306 0.809 0.715 0.897 0.759 C 1.805 30 residues pruned to eliminate duplicates Z: 35 43.740 2.156 0.876 0.630 0.941 0.735 C 1.745 35 residues pruned to eliminate duplicates Z: 21 45.076 2.292 0.825 0.806 1.000 0.850 CA 1.845 21 residues pruned to eliminate duplicates Z: 29 50.099 2.336 0.825 0.724 0.964 0.750 C 1.881 29 residues pruned to eliminate duplicates Z: 30 46.911 2.285 0.767 0.761 0.931 0.897 C 1.838 30 residues pruned to eliminate duplicates Z: 41 56.920 2.331 0.883 0.644 0.925 0.675 C 1.937 41 residues pruned to eliminate duplicates Z: 31 45.016 2.247 0.707 0.732 0.967 0.800 C 1.799 31 residues pruned to eliminate duplicates Z: 35 40.690 2.138 0.882 0.638 0.882 0.559 CA 1.727 35 residues pruned to eliminate duplicates Z: 31 43.511 2.218 0.859 0.715 0.900 0.733 C 1.762 31 residues pruned to eliminate duplicates Z: 45 61.149 2.384 0.947 0.592 0.955 0.682 CB 1.905 45 residues pruned to eliminate duplicates Z: 30 50.019 2.297 0.786 0.738 1.000 0.759 C 1.829 30 residues pruned to eliminate duplicates Z: 30 50.493 2.294 0.861 0.723 0.966 0.690 C 1.859 30 residues pruned to eliminate duplicates Z: 30 51.160 2.291 0.960 0.727 0.931 0.759 C 1.852 30 residues pruned to eliminate duplicates Z: 31 48.327 2.221 0.850 0.745 0.967 0.733 CA 1.784 31 residues pruned to eliminate duplicates Z: 30 46.285 2.327 0.792 0.694 0.931 0.724 CB 1.854 30 residues pruned to eliminate duplicates Z: 12 16.337 2.269 0.659 0.423 0.909 0.636 C 1.559 12 residues pruned to eliminate duplicates Z: 31 44.896 2.209 0.815 0.734 0.933 0.833 CB 1.775 30 residues pruned to eliminate duplicates Z: 8 15.015 1.835 0.956 0.510 1.000 0.571 CA 1.566 8 residues pruned to eliminate duplicates Z: 20 19.659 2.012 0.928 0.401 0.895 0.579 CB 1.442 20 residues pruned to eliminate duplicates Z: 43 57.168 2.333 0.846 0.634 0.952 0.667 CB 1.897 43 residues pruned to eliminate duplicates Z: 19 27.121 2.340 0.881 0.413 0.889 0.500 CB 1.790 19 residues pruned to eliminate duplicates Z: 42 64.349 2.345 0.927 0.682 0.976 0.756 CB 1.929 42 residues pruned to eliminate duplicates Z: 16 29.747 2.378 1.174 0.518 0.800 0.667 CB 1.824 16 residues pruned to eliminate duplicates Z: 42 63.777 2.369 0.955 0.693 0.927 0.780 CB 1.945 42 residues pruned to eliminate duplicates Z: 20 30.635 2.280 0.856 0.594 0.947 0.842 CB 1.602 20 residues pruned to eliminate duplicates Z: 18 31.683 2.295 0.878 0.581 0.941 0.765 CB 1.752 18 residues pruned to eliminate duplicates Z: 43 57.582 2.351 0.761 0.686 0.952 0.810 CB 1.900 43 residues pruned to eliminate duplicates Z: 61 56.485 2.285 0.876 0.558 0.883 0.600 CB 1.820 61 residues pruned to eliminate duplicates Z: 37 43.600 2.184 0.802 0.683 0.917 0.722 CB 1.702 37 residues pruned to eliminate duplicates Z: 26 25.866 2.199 0.959 0.404 0.880 0.560 CB 1.509 26 residues pruned to eliminate duplicates Z: 18 26.416 2.406 0.823 0.476 0.824 0.588 CB 1.817 18 residues pruned to eliminate duplicates Z: 19 24.404 2.335 0.734 0.433 0.889 0.667 CB 1.712 18 residues pruned to eliminate duplicates Z: 6 7.922 2.046 0.293 0.401 1.000 0.800 C 1.486 6 residues pruned to eliminate duplicates Z: 25 41.362 2.364 1.102 0.541 0.958 0.708 CB 1.703 25 residues pruned to eliminate duplicates Z: 18 34.917 2.439 1.097 0.520 0.882 0.824 CB 1.840 18 residues pruned to eliminate duplicates Z: 18 35.078 2.372 1.207 0.450 0.941 0.765 CB 1.817 17 residues pruned to eliminate duplicates Z: 6 7.738 2.012 0.716 0.335 0.800 0.400 C 1.501 6 residues pruned to eliminate duplicates Z: 24 41.258 2.393 1.056 0.546 0.957 0.783 CB 1.746 24 residues pruned to eliminate duplicates Z: 15 10.205 2.089 0.472 0.395 0.714 0.500 CB 1.387 15 residues pruned to eliminate duplicates Z: 28 30.498 2.154 1.026 0.399 0.889 0.667 CB 1.683 28 residues pruned to eliminate duplicates Z: 27 38.202 2.332 1.030 0.490 0.962 0.731 CB 1.662 27 residues pruned to eliminate duplicates Z: 27 39.300 2.338 1.149 0.470 0.923 0.692 CB 1.713 27 residues pruned to eliminate duplicates Z: 23 36.081 2.387 1.094 0.568 0.909 0.636 CB 1.584 23 residues pruned to eliminate duplicates Z: 15 9.616 1.871 0.750 0.390 0.786 0.500 CB 1.122 15 residues pruned to eliminate duplicates Z: 20 17.971 1.947 0.707 0.367 0.895 0.632 CB 1.599 20 residues pruned to eliminate duplicates Z: 23 44.660 2.436 1.139 0.594 0.955 0.727 CB 1.750 26 residues pruned to eliminate duplicates Z: 6 5.485 1.698 0.282 0.429 1.000 0.800 CA 1.213 6 residues pruned to eliminate duplicates Z: 38 37.380 2.243 0.836 0.461 0.973 0.568 CB 1.596 38 residues pruned to eliminate duplicates Z: 62 52.705 2.248 0.826 0.553 0.967 0.738 CB 1.614 62 residues pruned to eliminate duplicates Z: 18 15.213 2.064 0.551 0.363 0.824 0.471 CB 1.622 18 residues pruned to eliminate duplicates Z: 39 31.445 2.212 0.800 0.411 0.895 0.605 CB 1.572 39 residues pruned to eliminate duplicates Z: 7 7.417 1.677 0.654 0.485 1.000 0.667 CA 1.108 7 residues pruned to eliminate duplicates Z: 21 22.370 2.191 0.577 0.397 1.000 0.650 CB 1.614 21 residues pruned to eliminate duplicates Z: 64 55.541 2.248 0.845 0.570 0.952 0.698 CB 1.655 64 residues pruned to eliminate duplicates Z: 17 20.378 2.117 0.639 0.407 1.000 0.625 CB 1.617 17 residues pruned to eliminate duplicates Z: 24 18.838 2.081 0.641 0.399 0.913 0.478 CB 1.402 24 residues pruned to eliminate duplicates Z: 10 8.304 1.470 0.148 0.889 1.000 0.778 CB 1.181 10 residues pruned to eliminate duplicates Z: 16 21.939 2.090 0.781 0.456 1.000 0.467 CB 1.592 16 residues pruned to eliminate duplicates Z: 8 5.558 1.557 0.399 0.526 0.857 0.286 CB 1.096 8 residues pruned to eliminate duplicates Z: 54 36.411 2.175 0.695 0.422 0.943 0.566 CB 1.560 57 residues pruned to eliminate duplicates Z: 8 6.647 1.580 0.208 0.661 1.000 0.429 CB 1.133 8 residues pruned to eliminate duplicates Z: 52 40.414 2.232 0.768 0.416 0.961 0.549 CB 1.630 52 residues pruned to eliminate duplicates Z: 18 14.212 1.939 0.427 0.482 0.882 0.588 CB 1.438 18 residues pruned to eliminate duplicates Z: 17 14.471 1.990 0.532 0.432 0.875 0.438 CB 1.455 17 residues pruned to eliminate duplicates Z: 18 15.287 1.977 0.406 0.502 0.941 0.588 CB 1.415 18 residues pruned to eliminate duplicates Z: 17 19.065 2.092 0.453 0.546 1.000 0.500 CB 1.499 17 residues pruned to eliminate duplicates Z: 55 33.003 2.151 0.694 0.438 0.889 0.574 CB 1.478 55 residues pruned to eliminate duplicates Z: 18 16.881 2.007 0.453 0.504 1.000 0.529 CB 1.399 18 residues pruned to eliminate duplicates Z: 18 17.942 2.031 0.431 0.499 1.000 0.529 CB 1.499 18 residues pruned to eliminate duplicates Z: 19 15.080 1.967 0.432 0.508 0.889 0.556 CB 1.408 19 residues pruned to eliminate duplicates Z: 17 16.905 2.029 0.424 0.504 1.000 0.562 CB 1.457 17 residues pruned to eliminate duplicates Z: 19 16.321 1.970 0.494 0.528 0.889 0.500 CB 1.431 19 residues pruned to eliminate duplicates Z: 19 17.102 1.956 0.455 0.523 1.000 0.611 CB 1.384 19 residues pruned to eliminate duplicates Z: 18 15.018 1.961 0.457 0.464 0.882 0.529 CB 1.499 18 residues pruned to eliminate duplicates Z: 19 15.491 1.948 0.423 0.513 0.944 0.611 CB 1.377 19 residues pruned to eliminate duplicates Z: 18 16.854 1.999 0.466 0.488 1.000 0.588 CB 1.411 18 residues pruned to eliminate duplicates Z: 8 4.192 1.321 0.272 0.587 1.000 0.714 CB 0.867 8 residues pruned to eliminate duplicates Z: 36 44.734 2.373 0.869 0.540 0.829 0.543 CB 1.980 36 residues pruned to eliminate duplicates Z: 18 35.144 2.404 0.883 0.562 0.941 0.588 CB 1.884 18 residues pruned to eliminate duplicates Z: 15 31.096 2.428 0.740 0.494 1.000 0.714 CB 1.980 15 residues pruned to eliminate duplicates Z: 18 24.731 2.186 0.985 0.355 0.882 0.588 CB 1.833 18 residues pruned to eliminate duplicates Z: 22 36.348 2.451 0.802 0.569 0.905 0.667 CB 1.857 22 residues pruned to eliminate duplicates Z: 24 31.879 2.360 0.884 0.513 0.870 0.696 CB 1.698 24 residues pruned to eliminate duplicates Z: 31 34.355 2.220 0.577 0.528 0.933 0.700 CB 1.867 31 residues pruned to eliminate duplicates Z: 23 36.829 2.338 0.977 0.498 0.864 0.636 C 1.971 23 residues pruned to eliminate duplicates Z: 17 31.475 2.429 0.723 0.567 0.875 0.562 C 2.014 17 residues pruned to eliminate duplicates Z: 26 40.689 2.349 1.040 0.555 0.880 0.600 CB 1.829 26 residues pruned to eliminate duplicates Z: 17 27.030 2.393 0.765 0.497 0.938 0.625 CB 1.712 17 residues pruned to eliminate duplicates Z: 47 65.644 2.499 1.037 0.552 0.913 0.674 CB 1.980 47 residues pruned to eliminate duplicates Z: 22 41.434 2.420 0.803 0.638 0.952 0.810 CB 1.912 22 residues pruned to eliminate duplicates Z: 26 27.610 2.228 1.021 0.381 0.840 0.680 CB 1.657 26 residues pruned to eliminate duplicates Z: 25 31.858 2.268 1.010 0.437 0.833 0.625 CA 1.827 25 residues pruned to eliminate duplicates Z: 24 45.999 2.435 0.976 0.594 0.913 0.783 CB 1.996 24 residues pruned to eliminate duplicates Z: 33 53.638 2.394 1.335 0.554 0.875 0.688 CB 1.838 33 residues pruned to eliminate duplicates Z: 11 9.868 2.145 0.801 0.434 0.700 0.500 CB 1.235 11 residues pruned to eliminate duplicates Z: 9 5.193 1.879 0.687 0.378 0.625 0.375 CB 1.056 9 residues pruned to eliminate duplicates Z: 12 12.187 2.006 1.054 0.411 0.727 0.545 CB 1.347 12 residues pruned to eliminate duplicates Z: 23 61.568 2.603 1.321 0.579 0.955 0.727 CA 2.109 23 residues pruned to eliminate duplicates Z: 62 71.223 2.558 1.023 0.477 0.934 0.557 CB 1.930 62 residues pruned to eliminate duplicates Z: 25 47.083 2.531 1.127 0.518 0.917 0.708 CB 1.913 25 residues pruned to eliminate duplicates Z: 64 71.939 2.520 1.104 0.492 0.905 0.508 CB 1.904 64 residues pruned to eliminate duplicates Z: 24 62.188 2.628 1.387 0.566 0.913 0.696 CB 2.123 24 residues pruned to eliminate duplicates Z: 23 51.239 2.604 1.287 0.537 0.864 0.682 CB 2.049 23 residues pruned to eliminate duplicates Z: 29 44.706 2.455 1.095 0.436 0.893 0.607 CB 1.966 29 residues pruned to eliminate duplicates Z: 20 36.465 2.407 1.241 0.450 0.842 0.684 CB 1.938 20 residues pruned to eliminate duplicates Z: 17 44.065 2.606 1.340 0.522 0.875 0.812 CB 2.021 17 residues pruned to eliminate duplicates Z: 27 49.416 2.405 1.227 0.498 0.923 0.654 CB 1.963 27 residues pruned to eliminate duplicates Z: 25 50.270 2.543 1.262 0.509 0.917 0.750 CB 1.928 25 residues pruned to eliminate duplicates Z: 38 65.250 2.585 1.093 0.506 0.973 0.730 CB 2.026 38 residues pruned to eliminate duplicates Z: 19 35.372 2.457 1.152 0.467 0.889 0.778 CB 1.834 19 residues pruned to eliminate duplicates Z: 15 16.256 2.079 0.968 0.381 0.857 0.500 CB 1.407 15 residues pruned to eliminate duplicates Z: 25 48.882 2.524 1.306 0.496 0.875 0.625 CA 1.968 25 residues pruned to eliminate duplicates Z: 24 54.475 2.574 1.371 0.510 0.913 0.826 CB 2.019 24 residues pruned to eliminate duplicates Z: 16 33.230 2.477 1.221 0.555 0.800 0.667 CB 1.847 16 residues pruned to eliminate duplicates Z: 15 30.534 2.279 1.275 0.522 0.857 0.500 CB 1.796 15 residues pruned to eliminate duplicates Z: 8 19.107 2.167 1.475 0.575 0.714 0.714 C 1.753 8 residues pruned to eliminate duplicates Z: 24 50.864 2.493 1.363 0.468 0.913 0.652 CA 2.037 24 residues pruned to eliminate duplicates Z: 46 56.391 2.519 1.021 0.464 0.889 0.489 CB 1.928 46 residues pruned to eliminate duplicates Z: 62 75.747 2.591 1.064 0.494 0.934 0.525 CB 1.951 62 residues pruned to eliminate duplicates Z: 8 21.832 2.267 1.295 0.554 0.857 0.429 CA 1.754 8 residues pruned to eliminate duplicates Z: 63 69.591 2.580 0.963 0.478 0.919 0.548 CB 1.942 63 residues pruned to eliminate duplicates Z: 63 75.249 2.574 1.080 0.468 0.935 0.565 CB 1.970 63 residues pruned to eliminate duplicates Z: 29 42.511 2.347 1.008 0.468 0.929 0.536 CA 1.896 29 residues pruned to eliminate duplicates Z: 42 57.458 2.559 0.994 0.469 0.927 0.439 CB 1.959 42 residues pruned to eliminate duplicates Z: 18 33.432 2.519 0.735 0.469 0.941 0.412 CA 2.034 18 residues pruned to eliminate duplicates Z: 43 54.226 2.521 0.903 0.463 0.952 0.500 CB 1.901 43 residues pruned to eliminate duplicates Z: 38 58.098 2.541 1.020 0.502 0.973 0.703 CB 1.908 38 residues pruned to eliminate duplicates Z: 24 35.774 2.263 1.009 0.449 0.957 0.435 CA 1.808 24 residues pruned to eliminate duplicates Z: 62 74.605 2.598 1.071 0.493 0.902 0.541 CB 1.983 62 residues pruned to eliminate duplicates Z: 51 58.306 2.523 0.976 0.468 0.880 0.600 CB 1.943 51 residues pruned to eliminate duplicates Z: 60 72.185 2.555 1.022 0.478 0.949 0.559 CB 1.960 60 residues pruned to eliminate duplicates Z: 44 55.226 2.461 1.045 0.461 0.930 0.419 CB 1.872 44 residues pruned to eliminate duplicates Z: 50 54.133 2.416 1.006 0.424 0.939 0.510 CB 1.839 50 residues pruned to eliminate duplicates Z: 62 75.272 2.584 1.107 0.486 0.918 0.475 CB 1.955 62 residues pruned to eliminate duplicates Z: 55 76.886 2.596 1.131 0.503 0.944 0.630 CB 1.997 55 residues pruned to eliminate duplicates Z: 63 75.549 2.576 1.081 0.491 0.919 0.516 CB 1.964 63 residues pruned to eliminate duplicates Z: 42 44.589 2.460 0.913 0.450 0.854 0.341 CB 1.824 42 residues pruned to eliminate duplicates Z: 26 37.445 2.462 0.934 0.464 0.920 0.400 CB 1.773 26 residues pruned to eliminate duplicates Z: 62 67.447 2.538 1.022 0.465 0.902 0.525 CB 1.933 62 residues pruned to eliminate duplicates Z: 45 47.633 2.411 0.908 0.434 0.909 0.386 CB 1.837 45 residues pruned to eliminate duplicates Z: 45 51.342 2.418 0.996 0.453 0.909 0.545 CB 1.852 45 residues pruned to eliminate duplicates Z: 62 79.253 2.587 1.161 0.499 0.934 0.623 CB 1.944 62 residues pruned to eliminate duplicates Z: 63 70.646 2.531 1.130 0.446 0.903 0.500 CB 1.947 63 residues pruned to eliminate duplicates Z: 26 38.413 2.511 1.035 0.436 0.880 0.440 CB 1.825 26 residues pruned to eliminate duplicates Z: 42 42.456 2.346 0.792 0.496 0.902 0.390 CB 1.754 42 residues pruned to eliminate duplicates Z: 25 35.511 2.509 0.913 0.420 0.875 0.375 CB 1.877 25 residues pruned to eliminate duplicates Z: 27 34.745 2.377 0.897 0.450 0.923 0.423 CB 1.722 27 residues pruned to eliminate duplicates Z: 63 77.213 2.546 1.122 0.498 0.935 0.597 CB 1.945 63 residues pruned to eliminate duplicates Z: 46 59.018 2.549 0.995 0.467 0.889 0.467 CB 2.012 46 residues pruned to eliminate duplicates Z: 63 70.647 2.514 1.111 0.462 0.919 0.565 CB 1.912 63 residues pruned to eliminate duplicates Z: 8 22.774 2.376 1.064 0.688 0.857 0.571 CA 1.724 8 residues pruned to eliminate duplicates Z: 43 54.423 2.508 1.145 0.436 0.881 0.357 CB 1.893 43 residues pruned to eliminate duplicates Z: 25 40.702 2.527 0.972 0.469 0.917 0.542 CB 1.878 25 residues pruned to eliminate duplicates Z: 45 57.569 2.528 1.013 0.482 0.932 0.500 CB 1.864 45 residues pruned to eliminate duplicates Z: 64 69.234 2.519 0.995 0.481 0.937 0.524 CB 1.889 64 residues pruned to eliminate duplicates Z: 46 59.078 2.529 1.008 0.452 0.933 0.444 CB 1.951 46 residues pruned to eliminate duplicates Z: 61 68.503 2.571 1.018 0.471 0.900 0.533 CB 1.950 61 residues pruned to eliminate duplicates 205 residues left after pruning, divided into chains as follows: A: 22 B: 47 C: 52 D: 84 CC for partial structure against native data = 40.43 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.406, Connect. = 0.765 for dens.mod. cycle 1 = 0.300, Contrast = 0.460, Connect. = 0.788 for dens.mod. cycle 2 = 0.300, Contrast = 0.541, Connect. = 0.817 for dens.mod. cycle 3 = 0.300, Contrast = 0.546, Connect. = 0.820 for dens.mod. cycle 4 = 0.300, Contrast = 0.555, Connect. = 0.823 for dens.mod. cycle 5 = 0.300, Contrast = 0.560, Connect. = 0.825 for dens.mod. cycle 6 = 0.300, Contrast = 0.566, Connect. = 0.827 for dens.mod. cycle 7 = 0.300, Contrast = 0.569, Connect. = 0.829 for dens.mod. cycle 8 = 0.300, Contrast = 0.573, Connect. = 0.829 for dens.mod. cycle 9 = 0.300, Contrast = 0.575, Connect. = 0.830 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1778 peaks > 0.5 sigma used to seed fragment search Space for about 242 unique residues taking solvent into account 304 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 74.408 2.499 1.347 0.935 0.955 0.818 C 1.975 B: 25 69.746 2.391 1.289 0.923 0.958 0.875 C 1.908 24 residues pruned to eliminate duplicates C: 28 33.986 2.365 0.957 0.451 0.889 0.481 CB 1.672 D: 47 58.741 2.469 1.079 0.475 0.935 0.500 CB 1.851 28 residues pruned to eliminate duplicates E: 25 65.257 2.407 1.115 0.891 0.958 0.792 CA 1.962 25 residues pruned to eliminate duplicates F: 24 71.782 2.457 1.229 0.908 1.000 0.870 C 1.941 24 residues pruned to eliminate duplicates G: 24 74.723 2.462 1.226 0.925 1.000 0.957 C 1.995 24 residues pruned to eliminate duplicates H: 63 72.248 2.567 1.030 0.488 0.919 0.581 CB 1.938 46 residues pruned to eliminate duplicates I: 14 19.722 2.192 1.032 0.433 0.769 0.462 C 1.711 14 residues pruned to eliminate duplicates J: 11 14.295 1.995 0.985 0.294 0.900 0.500 O 1.596 11 residues pruned to eliminate duplicates K: 25 71.393 2.416 1.333 0.895 0.958 0.833 C 1.934 25 residues pruned to eliminate duplicates L: 24 68.604 2.448 1.277 0.893 0.957 0.826 C 1.926 24 residues pruned to eliminate duplicates M: 23 72.120 2.505 1.285 0.952 0.955 0.818 C 1.938 23 residues pruned to eliminate duplicates N: 18 36.104 2.239 0.574 0.904 1.000 0.882 CB 1.770 O: 18 35.464 2.347 1.142 0.443 0.941 0.588 C 1.928 18 residues pruned to eliminate duplicates P: 25 73.451 2.412 1.271 0.926 1.000 0.833 C 1.920 25 residues pruned to eliminate duplicates Q: 16 21.795 2.437 0.625 0.385 0.800 0.333 C 2.008 R: 18 22.024 2.284 0.923 0.345 0.882 0.647 CB 1.630 S: 10 28.435 2.324 0.672 0.881 1.000 0.667 CA 1.766 10 residues pruned to eliminate duplicates T: 23 73.350 2.540 1.053 0.937 1.000 0.909 C 2.087 23 residues pruned to eliminate duplicates U: 25 74.023 2.416 1.269 0.905 1.000 0.833 CB 1.963 24 residues pruned to eliminate duplicates V: 25 67.106 2.398 1.075 0.910 1.000 0.833 C 1.953 25 residues pruned to eliminate duplicates W: 17 39.518 2.576 1.164 0.507 0.875 0.688 CB 2.012 17 residues pruned to eliminate duplicates X: 23 43.127 2.534 0.915 0.559 0.909 0.773 CB 1.969 23 residues pruned to eliminate duplicates Y: 21 44.588 2.136 0.922 0.910 1.000 0.850 C 1.722 18 residues pruned to eliminate duplicates Z: 17 40.563 2.582 1.261 0.519 0.875 0.812 CA 1.948 17 residues pruned to eliminate duplicates Z: 25 69.854 2.411 1.267 0.898 1.000 0.833 C 1.866 25 residues pruned to eliminate duplicates Z: 25 66.493 2.394 1.180 0.879 0.958 0.833 C 1.968 25 residues pruned to eliminate duplicates Z: 20 45.628 2.146 0.926 0.942 1.000 1.000 CB 1.756 20 residues pruned to eliminate duplicates Z: 24 79.390 2.459 1.499 0.921 1.000 0.870 C 1.895 24 residues pruned to eliminate duplicates Z: 7 26.060 2.558 0.525 0.905 1.000 0.833 CB 1.940 7 residues pruned to eliminate duplicates Z: 24 73.456 2.470 1.410 0.909 0.957 0.826 C 1.909 24 residues pruned to eliminate duplicates Z: 40 62.294 2.400 0.927 0.700 0.923 0.821 C 1.946 20 residues pruned to eliminate duplicates Z: 19 48.681 2.179 1.054 0.957 1.000 0.778 CA 1.760 20 residues pruned to eliminate duplicates Z: 19 38.658 2.488 1.208 0.481 0.889 0.778 CB 1.903 19 residues pruned to eliminate duplicates Z: 30 50.034 2.212 0.905 0.743 1.000 0.828 C 1.774 29 residues pruned to eliminate duplicates Z: 24 66.608 2.456 1.174 0.903 0.957 0.913 C 1.939 24 residues pruned to eliminate duplicates Z: 7 8.714 2.063 0.933 0.498 0.667 0.500 CB 1.341 7 residues pruned to eliminate duplicates Z: 21 31.673 2.360 0.672 0.643 0.900 0.700 CB 1.745 16 residues pruned to eliminate duplicates Z: 16 23.410 2.133 0.974 0.480 0.867 0.600 C 1.690 16 residues pruned to eliminate duplicates Z: 11 24.671 2.208 0.480 0.900 1.000 0.900 CA 1.705 11 residues pruned to eliminate duplicates Z: 19 40.860 2.282 0.600 0.901 1.000 0.889 CA 1.882 19 residues pruned to eliminate duplicates Z: 18 43.926 2.291 0.731 0.929 1.000 0.882 CB 1.879 18 residues pruned to eliminate duplicates Z: 18 25.973 2.384 0.822 0.423 0.824 0.706 CA 1.909 18 residues pruned to eliminate duplicates Z: 19 39.041 2.200 0.656 0.939 1.000 0.944 CB 1.755 19 residues pruned to eliminate duplicates Z: 6 5.549 1.781 0.497 0.696 0.600 0.400 C 1.297 6 residues pruned to eliminate duplicates Z: 9 24.287 2.310 0.571 0.902 1.000 0.625 CA 1.688 9 residues pruned to eliminate duplicates Z: 22 35.308 2.348 0.823 0.576 0.905 0.571 CB 1.849 21 residues pruned to eliminate duplicates Z: 20 43.959 2.146 0.880 0.893 1.000 0.842 CA 1.795 20 residues pruned to eliminate duplicates Z: 25 70.653 2.417 1.321 0.886 0.958 0.875 C 1.935 25 residues pruned to eliminate duplicates Z: 20 44.547 2.215 0.795 0.922 1.000 0.947 CA 1.808 20 residues pruned to eliminate duplicates Z: 24 73.342 2.481 1.340 0.907 0.957 0.870 C 1.956 24 residues pruned to eliminate duplicates Z: 14 22.189 2.225 0.977 0.480 0.769 0.692 CB 1.855 14 residues pruned to eliminate duplicates Z: 21 40.089 2.143 0.658 0.904 1.000 0.850 CA 1.797 21 residues pruned to eliminate duplicates Z: 18 35.926 2.260 0.443 0.954 1.000 1.000 CB 1.837 18 residues pruned to eliminate duplicates Z: 18 13.494 1.960 0.461 0.468 0.824 0.529 CB 1.433 Z: 10 15.290 2.021 0.702 0.782 0.889 0.556 CA 1.300 10 residues pruned to eliminate duplicates Z: 11 23.059 2.104 0.566 0.889 1.000 0.900 CB 1.593 11 residues pruned to eliminate duplicates Z: 15 29.723 2.332 1.097 0.536 0.929 0.857 CB 1.689 15 residues pruned to eliminate duplicates Z: 25 63.159 2.378 1.026 0.896 1.000 0.833 C 1.916 25 residues pruned to eliminate duplicates Z: 47 66.820 2.589 1.068 0.509 0.913 0.587 CB 1.996 48 residues pruned to eliminate duplicates Z: 20 28.101 2.395 0.888 0.423 0.842 0.579 CA 1.833 17 residues pruned to eliminate duplicates Z: 6 7.757 2.227 0.473 0.697 0.800 0.600 CB 1.104 6 residues pruned to eliminate duplicates Z: 8 9.878 1.867 0.564 0.489 0.857 0.429 CB 1.508 8 residues pruned to eliminate duplicates Z: 36 50.982 2.281 0.944 0.665 0.914 0.657 CB 1.825 36 residues pruned to eliminate duplicates Z: 26 29.163 2.286 0.960 0.454 0.880 0.680 CB 1.551 18 residues pruned to eliminate duplicates Z: 18 44.693 2.283 0.745 0.957 1.000 1.000 CB 1.867 18 residues pruned to eliminate duplicates Z: 41 41.784 2.334 0.902 0.451 0.950 0.675 CB 1.648 52 residues pruned to eliminate duplicates Z: 10 17.077 1.906 0.876 0.756 0.889 0.667 C 1.425 Z: 49 55.545 2.450 0.968 0.487 0.896 0.396 CB 1.880 49 residues pruned to eliminate duplicates Z: 24 47.339 2.566 1.108 0.523 0.870 0.739 CA 2.052 26 residues pruned to eliminate duplicates Z: 30 44.171 2.272 0.618 0.732 0.966 0.793 C 1.876 30 residues pruned to eliminate duplicates Z: 10 19.162 2.295 0.143 0.882 1.000 0.667 CA 1.761 10 residues pruned to eliminate duplicates Z: 20 42.393 2.215 0.749 0.904 1.000 0.947 CA 1.788 20 residues pruned to eliminate duplicates Z: 8 13.016 1.740 0.954 0.665 1.000 0.571 CB 1.242 8 residues pruned to eliminate duplicates Z: 18 24.898 2.307 0.588 0.472 0.882 0.647 CA 1.921 18 residues pruned to eliminate duplicates Z: 6 14.055 1.956 0.864 0.655 1.000 0.400 C 1.492 7 residues pruned to eliminate duplicates Z: 10 17.643 1.943 0.843 0.793 0.889 0.667 CA 1.429 9 residues pruned to eliminate duplicates Z: 16 21.563 2.120 0.780 0.477 1.000 0.533 CB 1.511 16 residues pruned to eliminate duplicates Z: 8 16.410 2.188 1.155 0.566 0.857 0.714 CB 1.440 Z: 43 54.099 2.510 1.009 0.483 0.881 0.571 CB 1.911 43 residues pruned to eliminate duplicates Z: 23 37.059 2.398 0.997 0.561 0.955 0.591 CB 1.630 25 residues pruned to eliminate duplicates Z: 10 21.538 2.230 0.406 0.845 1.000 0.444 CA 1.702 10 residues pruned to eliminate duplicates Z: 25 62.780 2.393 1.172 0.884 0.958 0.875 C 1.859 25 residues pruned to eliminate duplicates Z: 46 57.759 2.342 0.859 0.683 0.933 0.778 CB 1.791 46 residues pruned to eliminate duplicates Z: 26 67.339 2.278 1.364 0.882 1.000 0.720 C 1.809 26 residues pruned to eliminate duplicates Z: 17 26.730 2.404 0.944 0.496 0.875 0.688 CB 1.641 17 residues pruned to eliminate duplicates Z: 25 72.482 2.423 1.457 0.876 0.958 0.833 C 1.884 25 residues pruned to eliminate duplicates Z: 25 80.422 2.417 1.555 0.909 1.000 0.750 C 1.887 25 residues pruned to eliminate duplicates Z: 15 20.430 2.224 0.673 0.507 0.786 0.643 C 1.854 15 residues pruned to eliminate duplicates Z: 19 40.185 2.188 0.781 0.927 0.944 0.889 CB 1.803 19 residues pruned to eliminate duplicates Z: 24 71.007 2.441 1.269 0.911 1.000 0.826 C 1.895 25 residues pruned to eliminate duplicates Z: 23 79.010 2.512 1.356 0.934 1.000 0.864 C 1.984 23 residues pruned to eliminate duplicates Z: 23 67.126 2.483 1.014 0.923 1.000 0.864 C 2.011 23 residues pruned to eliminate duplicates Z: 10 27.533 2.310 0.824 0.883 0.889 0.556 CA 1.772 10 residues pruned to eliminate duplicates Z: 11 18.109 2.122 0.202 0.887 1.000 0.700 CA 1.619 11 residues pruned to eliminate duplicates Z: 9 9.465 1.880 0.752 0.430 0.875 0.500 CB 1.249 9 residues pruned to eliminate duplicates Z: 9 33.603 2.424 0.851 0.924 1.000 0.625 CB 1.859 9 residues pruned to eliminate duplicates Z: 11 9.932 1.727 0.643 0.564 0.900 0.700 CB 1.156 11 residues pruned to eliminate duplicates Z: 6 11.422 1.989 1.633 0.707 1.000 0.600 CB 0.808 Z: 48 71.159 2.557 1.061 0.534 0.957 0.702 CB 1.988 49 residues pruned to eliminate duplicates Z: 20 33.447 2.207 0.892 0.517 0.947 0.421 CA 1.906 20 residues pruned to eliminate duplicates Z: 11 21.271 2.146 0.254 0.900 1.000 0.800 CB 1.785 11 residues pruned to eliminate duplicates Z: 23 29.345 2.393 0.887 0.421 0.773 0.455 C 1.946 23 residues pruned to eliminate duplicates Z: 11 19.493 2.103 0.332 0.895 1.000 0.900 CA 1.577 11 residues pruned to eliminate duplicates Z: 19 40.585 2.274 0.659 0.910 1.000 0.833 CA 1.799 19 residues pruned to eliminate duplicates Z: 8 13.998 1.921 0.929 0.602 0.857 0.714 CA 1.512 8 residues pruned to eliminate duplicates Z: 24 81.090 2.471 1.527 0.918 1.000 0.783 C 1.911 24 residues pruned to eliminate duplicates Z: 7 12.285 1.839 1.081 0.607 1.000 0.833 CA 1.184 7 residues pruned to eliminate duplicates Z: 8 9.114 1.827 0.548 0.375 1.000 0.429 C 1.392 8 residues pruned to eliminate duplicates Z: 22 32.562 2.338 0.782 0.648 0.905 0.667 CB 1.642 22 residues pruned to eliminate duplicates Z: 23 35.486 2.346 0.758 0.558 0.909 0.545 CB 1.907 22 residues pruned to eliminate duplicates Z: 6 17.087 2.083 0.876 0.831 1.000 1.000 CA 1.469 6 residues pruned to eliminate duplicates Z: 40 55.162 2.484 1.024 0.472 0.949 0.667 CB 1.906 40 residues pruned to eliminate duplicates Z: 7 12.808 1.995 0.498 0.788 0.833 0.500 CA 1.630 7 residues pruned to eliminate duplicates Z: 20 20.167 2.140 0.981 0.370 0.789 0.526 CB 1.589 20 residues pruned to eliminate duplicates Z: 24 32.519 2.289 1.172 0.490 0.826 0.609 CB 1.668 33 residues pruned to eliminate duplicates Z: 19 34.185 2.381 1.255 0.440 0.889 0.778 CB 1.795 19 residues pruned to eliminate duplicates Z: 28 48.993 2.271 0.884 0.719 0.963 0.889 C 1.877 28 residues pruned to eliminate duplicates Z: 18 41.303 2.267 0.675 0.933 1.000 1.000 CB 1.842 18 residues pruned to eliminate duplicates Z: 25 41.272 2.406 1.032 0.504 0.875 0.750 CB 1.961 25 residues pruned to eliminate duplicates Z: 6 3.779 1.475 0.537 0.420 0.800 0.400 N 1.013 Z: 19 35.365 2.310 0.929 0.557 0.944 0.667 CB 1.874 19 residues pruned to eliminate duplicates Z: 64 63.163 2.503 1.003 0.433 0.921 0.508 CB 1.848 64 residues pruned to eliminate duplicates Z: 25 75.918 2.404 1.421 0.920 1.000 0.625 C 1.874 24 residues pruned to eliminate duplicates Z: 9 9.304 1.622 0.137 0.924 1.000 1.000 CB 1.253 Z: 40 68.836 2.405 0.944 0.680 1.000 0.692 C 1.998 41 residues pruned to eliminate duplicates Z: 18 42.286 2.279 0.660 0.930 1.000 0.882 CB 1.895 18 residues pruned to eliminate duplicates Z: 18 37.774 2.256 0.531 0.939 1.000 0.941 CB 1.844 18 residues pruned to eliminate duplicates Z: 6 18.443 2.169 0.756 0.829 1.000 1.000 CA 1.630 6 residues pruned to eliminate duplicates Z: 24 46.204 2.458 1.274 0.521 0.870 0.652 CB 1.942 24 residues pruned to eliminate duplicates Z: 30 46.572 2.252 0.755 0.744 0.966 0.793 CB 1.822 30 residues pruned to eliminate duplicates Z: 7 7.621 1.899 -0.076 0.886 1.000 0.833 CB 1.280 7 residues pruned to eliminate duplicates Z: 11 15.774 2.119 0.775 0.522 0.800 0.700 CB 1.622 11 residues pruned to eliminate duplicates Z: 25 50.860 2.265 0.899 0.856 1.000 0.708 CB 1.780 25 residues pruned to eliminate duplicates Z: 6 13.659 2.147 0.477 0.707 1.000 0.800 CB 1.596 Z: 15 14.473 2.019 0.960 0.470 0.714 0.500 CB 1.411 15 residues pruned to eliminate duplicates Z: 53 73.836 2.585 1.167 0.497 0.942 0.596 CB 1.946 53 residues pruned to eliminate duplicates Z: 7 8.549 1.950 -0.087 0.876 1.000 0.667 CB 1.425 7 residues pruned to eliminate duplicates Z: 11 17.135 2.108 0.762 0.669 0.800 0.700 CB 1.561 11 residues pruned to eliminate duplicates Z: 8 13.952 2.090 1.434 0.547 0.857 0.571 CB 1.155 8 residues pruned to eliminate duplicates Z: 24 73.457 2.429 1.399 0.914 0.957 0.739 C 1.944 24 residues pruned to eliminate duplicates Z: 6 7.889 2.225 0.343 0.388 0.800 0.400 CB 1.661 6 residues pruned to eliminate duplicates Z: 11 7.017 1.973 0.800 0.271 0.600 0.400 CB 1.350 11 residues pruned to eliminate duplicates Z: 20 40.059 2.433 0.997 0.578 0.895 0.684 CA 1.960 20 residues pruned to eliminate duplicates Z: 6 5.246 1.748 0.175 0.836 0.800 0.600 CA 1.068 6 residues pruned to eliminate duplicates Z: 15 34.317 2.165 0.866 0.892 0.929 0.786 CB 1.756 15 residues pruned to eliminate duplicates Z: 24 52.625 2.538 1.319 0.567 0.870 0.739 CB 2.009 24 residues pruned to eliminate duplicates Z: 7 9.592 2.295 0.270 0.641 0.833 0.500 CB 1.413 7 residues pruned to eliminate duplicates Z: 18 16.529 1.937 0.509 0.488 0.941 0.294 CB 1.475 18 residues pruned to eliminate duplicates Z: 19 33.048 2.344 0.837 0.615 0.833 0.611 CB 1.948 19 residues pruned to eliminate duplicates Z: 9 6.246 1.678 0.136 0.790 0.875 0.625 CB 1.026 9 residues pruned to eliminate duplicates Z: 6 7.952 1.836 0.025 0.802 1.000 0.800 CA 1.451 6 residues pruned to eliminate duplicates Z: 6 15.959 2.020 1.088 0.665 1.000 1.000 CA 1.453 6 residues pruned to eliminate duplicates Z: 13 26.480 2.402 0.901 0.440 0.917 0.750 CA 1.943 13 residues pruned to eliminate duplicates Z: 20 38.823 2.129 0.751 0.903 1.000 0.579 CA 1.703 20 residues pruned to eliminate duplicates Z: 20 49.264 2.266 0.871 0.893 1.000 0.947 CB 1.913 20 residues pruned to eliminate duplicates Z: 13 19.569 2.179 0.813 0.491 0.833 0.500 C 1.732 13 residues pruned to eliminate duplicates Z: 24 42.674 2.341 1.025 0.543 1.000 0.783 CB 1.800 24 residues pruned to eliminate duplicates Z: 10 23.026 2.217 0.545 0.898 1.000 1.000 CB 1.603 10 residues pruned to eliminate duplicates Z: 20 40.259 2.137 0.796 0.915 1.000 0.947 CB 1.701 20 residues pruned to eliminate duplicates Z: 6 6.205 1.672 0.358 0.432 1.000 0.400 C 1.311 6 residues pruned to eliminate duplicates Z: 21 17.097 1.887 0.817 0.363 0.800 0.550 C 1.614 21 residues pruned to eliminate duplicates Z: 6 5.361 1.672 -0.110 0.816 1.000 0.400 CA 1.224 5 residues pruned to eliminate duplicates Z: 8 4.552 1.686 -0.350 0.911 0.857 0.857 CB 1.297 8 residues pruned to eliminate duplicates Z: 34 55.331 2.309 0.903 0.758 0.909 0.788 CB 1.916 34 residues pruned to eliminate duplicates Z: 18 51.799 2.285 1.022 0.950 1.000 0.824 CB 1.874 18 residues pruned to eliminate duplicates Z: 15 52.710 2.427 1.471 0.814 0.929 0.929 C 1.926 15 residues pruned to eliminate duplicates Z: 25 29.953 2.219 0.796 0.561 0.875 0.708 CB 1.653 25 residues pruned to eliminate duplicates Z: 21 41.926 2.097 0.894 0.891 1.000 0.800 CB 1.697 21 residues pruned to eliminate duplicates Z: 9 5.828 1.530 0.201 0.902 0.875 0.875 CB 0.914 9 residues pruned to eliminate duplicates Z: 24 76.605 2.431 1.465 0.902 1.000 0.739 C 1.902 24 residues pruned to eliminate duplicates Z: 7 14.919 2.196 1.015 0.504 0.833 0.833 C 1.646 7 residues pruned to eliminate duplicates Z: 15 28.067 2.307 1.051 0.548 0.857 0.357 CB 1.764 10 residues pruned to eliminate duplicates Z: 9 4.754 1.691 0.646 0.126 0.750 0.500 CA 1.285 9 residues pruned to eliminate duplicates Z: 23 82.515 2.518 1.496 0.939 1.000 0.909 C 1.945 23 residues pruned to eliminate duplicates Z: 25 80.852 2.383 1.565 0.946 1.000 0.833 C 1.867 25 residues pruned to eliminate duplicates Z: 42 58.338 2.403 1.073 0.568 0.878 0.683 CB 1.950 42 residues pruned to eliminate duplicates Z: 17 49.827 2.549 1.425 0.589 0.938 0.812 CB 1.974 17 residues pruned to eliminate duplicates Z: 11 28.822 2.267 1.064 0.726 0.900 0.900 C 1.766 11 residues pruned to eliminate duplicates Z: 26 49.516 2.460 1.361 0.533 0.920 0.680 CB 1.793 26 residues pruned to eliminate duplicates Z: 6 4.850 1.896 0.101 0.594 0.800 0.600 CB 1.187 6 residues pruned to eliminate duplicates Z: 47 56.173 2.471 0.958 0.465 0.935 0.413 CB 1.897 62 residues pruned to eliminate duplicates Z: 7 11.593 2.104 0.369 0.688 0.833 0.667 CA 1.661 7 residues pruned to eliminate duplicates Z: 8 7.296 1.690 0.070 0.882 1.000 1.000 CB 1.103 8 residues pruned to eliminate duplicates Z: 10 19.519 2.262 0.217 0.909 1.000 1.000 CB 1.677 10 residues pruned to eliminate duplicates Z: 14 10.871 1.959 0.562 0.468 0.769 0.462 CB 1.322 14 residues pruned to eliminate duplicates Z: 7 6.595 1.921 -0.244 0.901 1.000 1.000 CB 1.323 7 residues pruned to eliminate duplicates Z: 20 20.847 2.363 0.779 0.455 0.737 0.316 CB 1.617 20 residues pruned to eliminate duplicates Z: 20 36.759 2.058 0.883 0.858 0.947 0.632 CB 1.691 20 residues pruned to eliminate duplicates Z: 7 9.257 1.664 0.537 0.653 1.000 0.667 CA 1.281 7 residues pruned to eliminate duplicates Z: 6 4.783 1.445 0.136 0.858 1.000 0.800 CA 0.960 6 residues pruned to eliminate duplicates Z: 37 55.348 2.416 0.940 0.569 0.944 0.583 CB 1.949 37 residues pruned to eliminate duplicates Z: 7 9.530 1.846 0.223 0.675 1.000 0.833 C 1.466 8 residues pruned to eliminate duplicates Z: 19 49.032 2.155 1.090 0.944 1.000 0.889 CA 1.776 19 residues pruned to eliminate duplicates Z: 16 20.422 2.177 0.904 0.404 0.867 0.533 CB 1.624 16 residues pruned to eliminate duplicates Z: 8 7.435 1.775 -0.107 0.914 1.000 0.857 CB 1.253 8 residues pruned to eliminate duplicates Z: 29 43.530 2.381 1.135 0.480 0.964 0.750 CB 1.713 24 residues pruned to eliminate duplicates Z: 13 10.113 1.761 0.345 0.531 0.917 0.667 CB 1.305 13 residues pruned to eliminate duplicates Z: 15 29.230 2.265 0.859 0.594 0.929 0.786 CA 1.826 15 residues pruned to eliminate duplicates Z: 20 14.846 1.751 0.572 0.528 0.895 0.684 CB 1.345 21 residues pruned to eliminate duplicates Z: 6 2.985 1.318 0.324 0.295 1.000 0.400 N 0.962 Z: 49 59.310 2.465 1.002 0.495 0.917 0.646 CB 1.901 49 residues pruned to eliminate duplicates Z: 19 33.150 2.546 0.716 0.571 0.944 0.667 CB 1.768 19 residues pruned to eliminate duplicates Z: 12 19.269 2.064 0.890 0.455 0.909 0.727 CA 1.714 12 residues pruned to eliminate duplicates Z: 14 35.557 2.502 0.932 0.552 1.000 0.769 CB 1.939 14 residues pruned to eliminate duplicates Z: 19 15.250 1.852 0.567 0.452 0.944 0.611 CB 1.378 19 residues pruned to eliminate duplicates Z: 9 17.875 2.122 0.967 0.385 1.000 0.500 C 1.711 9 residues pruned to eliminate duplicates Z: 10 25.828 2.296 0.750 0.903 0.889 0.667 CA 1.718 10 residues pruned to eliminate duplicates Z: 11 22.003 2.073 0.462 0.904 1.000 0.800 CA 1.635 11 residues pruned to eliminate duplicates Z: 15 20.024 2.213 0.706 0.527 0.929 0.643 CB 1.486 15 residues pruned to eliminate duplicates Z: 6 6.915 1.740 0.375 0.513 1.000 0.600 CA 1.277 Z: 13 8.889 1.690 0.357 0.406 1.000 0.667 CB 1.235 13 residues pruned to eliminate duplicates Z: 19 41.393 2.212 0.752 0.900 1.000 0.889 CA 1.797 19 residues pruned to eliminate duplicates Z: 37 49.334 2.428 1.020 0.500 0.917 0.667 CB 1.830 37 residues pruned to eliminate duplicates Z: 11 9.922 1.974 1.210 0.368 0.700 0.500 CB 1.184 11 residues pruned to eliminate duplicates Z: 16 18.690 2.250 0.884 0.245 1.000 0.667 CB 1.528 16 residues pruned to eliminate duplicates Z: 22 62.189 2.530 1.241 0.634 1.000 0.857 CB 2.111 22 residues pruned to eliminate duplicates Z: 23 31.995 2.279 1.025 0.524 0.864 0.682 CB 1.671 23 residues pruned to eliminate duplicates Z: 10 12.218 1.672 0.490 0.813 1.000 0.556 C 1.245 10 residues pruned to eliminate duplicates Z: 47 67.091 2.580 1.105 0.505 0.935 0.609 CB 1.939 47 residues pruned to eliminate duplicates Z: 17 16.356 1.983 0.590 0.478 0.938 0.625 CB 1.415 17 residues pruned to eliminate duplicates Z: 14 29.405 1.988 0.878 0.863 1.000 0.846 C 1.603 14 residues pruned to eliminate duplicates Z: 29 52.813 2.351 0.813 0.756 0.964 0.857 C 1.933 29 residues pruned to eliminate duplicates Z: 28 39.249 2.124 0.841 0.722 0.963 0.667 C 1.641 28 residues pruned to eliminate duplicates Z: 25 43.458 2.430 1.046 0.518 0.917 0.500 CB 1.912 25 residues pruned to eliminate duplicates Z: 45 46.458 2.391 0.962 0.408 0.909 0.568 CB 1.809 45 residues pruned to eliminate duplicates Z: 53 62.340 2.329 0.907 0.619 0.942 0.750 CB 1.847 98 residues pruned to eliminate duplicates Z: 6 4.117 1.407 0.846 0.489 0.800 0.400 CB 0.896 Using tripeptides from previous cycle as seeds Z: 24 66.797 2.485 1.211 0.861 0.957 0.870 C 1.947 24 residues pruned to eliminate duplicates Z: 26 67.165 2.406 1.284 0.845 0.960 0.920 C 1.893 26 residues pruned to eliminate duplicates Z: 26 69.037 2.372 1.308 0.830 1.000 0.760 C 1.896 26 residues pruned to eliminate duplicates Z: 25 68.478 2.419 1.271 0.855 1.000 0.833 C 1.878 25 residues pruned to eliminate duplicates Z: 26 62.193 2.350 1.292 0.851 0.920 0.800 C 1.857 26 residues pruned to eliminate duplicates Z: 26 68.865 2.389 1.413 0.838 0.960 0.720 C 1.860 26 residues pruned to eliminate duplicates Z: 26 67.705 2.358 1.486 0.795 1.000 0.720 C 1.784 26 residues pruned to eliminate duplicates Z: 25 71.157 2.439 1.402 0.830 1.000 0.875 C 1.865 25 residues pruned to eliminate duplicates Z: 25 65.772 2.412 1.454 0.853 0.917 0.792 C 1.828 25 residues pruned to eliminate duplicates Z: 24 76.444 2.469 1.540 0.891 0.957 0.913 C 1.911 24 residues pruned to eliminate duplicates Z: 26 71.285 2.389 1.407 0.822 1.000 0.800 C 1.875 26 residues pruned to eliminate duplicates Z: 26 68.813 2.389 1.440 0.838 0.960 0.680 C 1.838 26 residues pruned to eliminate duplicates Z: 25 70.138 2.412 1.381 0.831 1.000 0.750 C 1.873 25 residues pruned to eliminate duplicates Z: 25 68.098 2.422 1.383 0.834 0.958 0.792 C 1.884 25 residues pruned to eliminate duplicates Z: 25 75.052 2.432 1.498 0.854 1.000 0.792 C 1.862 25 residues pruned to eliminate duplicates Z: 26 64.724 2.394 1.317 0.818 0.960 0.800 C 1.844 26 residues pruned to eliminate duplicates Z: 25 70.272 2.451 1.530 0.842 0.917 0.750 C 1.880 25 residues pruned to eliminate duplicates Z: 25 67.298 2.412 1.416 0.828 0.958 0.833 C 1.852 25 residues pruned to eliminate duplicates Z: 25 72.287 2.404 1.498 0.869 0.958 0.792 C 1.873 25 residues pruned to eliminate duplicates Z: 26 71.349 2.399 1.491 0.833 0.960 0.720 C 1.866 26 residues pruned to eliminate duplicates Z: 20 44.651 2.326 0.825 0.840 0.947 0.842 CB 1.900 Z: 19 50.091 2.291 0.970 0.916 1.000 0.889 CA 1.848 20 residues pruned to eliminate duplicates Z: 19 48.060 2.271 0.918 0.910 1.000 0.833 CA 1.844 19 residues pruned to eliminate duplicates Z: 20 48.861 2.215 0.988 0.917 1.000 0.895 CA 1.796 20 residues pruned to eliminate duplicates Z: 20 47.001 2.192 0.980 0.908 1.000 0.842 CA 1.764 19 residues pruned to eliminate duplicates Z: 18 49.710 2.226 1.047 0.947 1.000 1.000 CA 1.829 18 residues pruned to eliminate duplicates Z: 41 56.359 2.340 0.778 0.628 0.975 0.725 C 1.948 19 residues pruned to eliminate duplicates Z: 20 40.623 2.189 0.709 0.914 1.000 0.789 CB 1.762 20 residues pruned to eliminate duplicates Z: 29 47.273 2.328 0.725 0.750 0.929 0.821 C 1.916 29 residues pruned to eliminate duplicates Z: 31 47.957 2.287 0.922 0.709 0.900 0.733 C 1.831 37 residues pruned to eliminate duplicates Z: 20 42.677 2.198 0.781 0.912 1.000 0.842 CA 1.772 20 residues pruned to eliminate duplicates Z: 42 54.099 2.336 0.845 0.635 0.902 0.780 CB 1.914 42 residues pruned to eliminate duplicates Z: 43 60.484 2.350 0.901 0.614 0.976 0.667 CB 1.921 42 residues pruned to eliminate duplicates Z: 18 51.140 2.305 0.967 0.938 1.000 1.000 CB 1.903 18 residues pruned to eliminate duplicates Z: 32 49.146 2.329 0.859 0.669 0.935 0.774 C 1.864 32 residues pruned to eliminate duplicates Z: 29 50.853 2.322 0.863 0.753 0.964 0.786 C 1.838 29 residues pruned to eliminate duplicates Z: 31 47.618 2.261 0.820 0.710 1.000 0.700 C 1.746 31 residues pruned to eliminate duplicates Z: 30 45.534 2.238 0.962 0.707 0.897 0.724 C 1.780 30 residues pruned to eliminate duplicates Z: 43 49.638 2.265 0.799 0.568 0.929 0.643 CB 1.895 43 residues pruned to eliminate duplicates Z: 42 43.338 2.146 0.747 0.566 0.951 0.610 CA 1.780 42 residues pruned to eliminate duplicates Z: 43 57.843 2.322 0.948 0.642 0.905 0.690 CB 1.910 43 residues pruned to eliminate duplicates Z: 29 50.897 2.341 0.816 0.752 0.964 0.786 C 1.875 29 residues pruned to eliminate duplicates Z: 29 49.141 2.311 0.862 0.697 0.964 0.714 CB 1.869 29 residues pruned to eliminate duplicates Z: 30 46.536 2.272 0.859 0.697 0.966 0.759 C 1.770 30 residues pruned to eliminate duplicates Z: 35 46.617 2.311 0.752 0.663 0.941 0.706 CB 1.802 35 residues pruned to eliminate duplicates Z: 31 45.778 2.230 0.874 0.744 0.900 0.767 C 1.786 30 residues pruned to eliminate duplicates Z: 6 7.734 1.479 1.194 0.385 1.000 0.800 C 1.204 6 residues pruned to eliminate duplicates Z: 45 62.426 2.408 0.924 0.667 0.932 0.750 CB 1.868 46 residues pruned to eliminate duplicates Z: 6 5.707 1.693 0.635 0.483 0.800 0.400 N 1.173 6 residues pruned to eliminate duplicates Z: 43 66.349 2.332 0.961 0.691 0.976 0.714 CB 1.927 42 residues pruned to eliminate duplicates Z: 8 12.385 1.959 0.736 0.379 1.000 0.571 CA 1.566 8 residues pruned to eliminate duplicates Z: 40 64.085 2.378 0.981 0.644 0.974 0.641 C 1.953 41 residues pruned to eliminate duplicates Z: 6 8.595 2.163 0.480 0.326 1.000 0.800 CA 1.454 6 residues pruned to eliminate duplicates Z: 40 63.440 2.393 0.979 0.659 0.974 0.769 C 1.899 40 residues pruned to eliminate duplicates Z: 6 4.592 1.555 0.893 0.344 0.800 0.600 C 1.033 6 residues pruned to eliminate duplicates Z: 8 14.834 2.153 1.324 0.532 1.000 0.857 CB 1.086 6 residues pruned to eliminate duplicates Z: 6 3.626 1.636 0.953 0.285 0.600 0.400 CB 1.077 6 residues pruned to eliminate duplicates Z: 9 7.405 2.084 0.944 0.318 0.750 0.250 CB 1.054 54 residues pruned to eliminate duplicates Z: 21 24.365 2.170 1.140 0.400 0.800 0.600 CB 1.629 21 residues pruned to eliminate duplicates Z: 36 40.969 2.337 0.848 0.464 0.943 0.514 CB 1.764 36 residues pruned to eliminate duplicates Z: 17 30.784 2.416 0.817 0.534 0.875 0.688 CB 1.937 17 residues pruned to eliminate duplicates Z: 24 38.040 2.402 1.004 0.538 0.913 0.652 CB 1.738 24 residues pruned to eliminate duplicates Z: 27 30.671 2.263 0.868 0.471 0.923 0.654 CB 1.587 27 residues pruned to eliminate duplicates Z: 77 71.243 2.465 0.945 0.481 0.934 0.632 CB 1.859 77 residues pruned to eliminate duplicates Z: 26 29.485 2.245 0.742 0.414 0.960 0.720 CB 1.719 26 residues pruned to eliminate duplicates Z: 17 35.846 2.508 1.139 0.528 0.875 0.688 CB 1.858 17 residues pruned to eliminate duplicates Z: 18 38.209 2.498 1.141 0.519 0.882 0.706 CB 1.927 18 residues pruned to eliminate duplicates Z: 26 43.704 2.423 1.053 0.512 0.960 0.680 CB 1.808 26 residues pruned to eliminate duplicates Z: 18 32.508 2.427 1.007 0.487 0.882 0.765 CA 1.858 18 residues pruned to eliminate duplicates Z: 14 19.170 2.155 0.861 0.486 0.923 0.615 CB 1.456 14 residues pruned to eliminate duplicates Z: 15 9.649 1.969 0.717 0.358 0.857 0.500 CB 1.037 15 residues pruned to eliminate duplicates Z: 24 41.190 2.394 1.173 0.528 0.913 0.696 CB 1.759 24 residues pruned to eliminate duplicates Z: 51 49.378 2.245 0.886 0.606 0.920 0.700 CB 1.621 51 residues pruned to eliminate duplicates Z: 39 42.262 2.295 1.029 0.455 0.974 0.658 CB 1.583 39 residues pruned to eliminate duplicates Z: 37 45.742 2.332 0.978 0.500 0.972 0.750 CB 1.700 37 residues pruned to eliminate duplicates Z: 91 75.060 2.423 1.002 0.474 0.933 0.678 CB 1.795 91 residues pruned to eliminate duplicates Z: 26 37.642 2.386 1.094 0.471 0.920 0.760 CB 1.687 26 residues pruned to eliminate duplicates Z: 25 38.556 2.398 1.213 0.449 0.917 0.667 CB 1.706 25 residues pruned to eliminate duplicates Z: 24 26.221 2.199 0.707 0.437 0.957 0.478 CB 1.626 24 residues pruned to eliminate duplicates Z: 31 35.547 2.211 0.926 0.474 0.933 0.667 CB 1.676 31 residues pruned to eliminate duplicates Z: 37 41.349 2.295 0.903 0.467 0.972 0.639 CB 1.679 37 residues pruned to eliminate duplicates Z: 20 27.254 2.221 0.916 0.438 0.947 0.632 CB 1.655 20 residues pruned to eliminate duplicates Z: 42 36.815 2.202 0.868 0.434 0.951 0.561 CB 1.574 42 residues pruned to eliminate duplicates Z: 37 45.554 2.358 0.912 0.502 0.972 0.667 CB 1.729 37 residues pruned to eliminate duplicates Z: 30 38.626 2.297 0.891 0.456 1.000 0.655 CB 1.727 30 residues pruned to eliminate duplicates Z: 38 42.743 2.304 0.917 0.488 0.973 0.649 CB 1.655 38 residues pruned to eliminate duplicates Z: 38 41.257 2.317 1.010 0.452 0.919 0.676 CB 1.665 39 residues pruned to eliminate duplicates Z: 8 8.998 1.768 0.225 0.895 1.000 0.714 CB 1.126 8 residues pruned to eliminate duplicates Z: 16 23.636 2.225 0.768 0.395 1.000 0.533 CB 1.733 16 residues pruned to eliminate duplicates Z: 51 41.060 2.266 0.795 0.431 0.940 0.500 CB 1.631 52 residues pruned to eliminate duplicates Z: 7 7.668 1.753 0.238 0.569 1.000 0.333 CB 1.349 7 residues pruned to eliminate duplicates Z: 36 25.888 2.132 0.576 0.396 0.914 0.486 CB 1.589 36 residues pruned to eliminate duplicates Z: 49 39.450 2.169 0.759 0.435 0.958 0.604 CB 1.666 49 residues pruned to eliminate duplicates Z: 8 5.336 1.520 0.299 0.514 1.000 0.714 CA 1.007 8 residues pruned to eliminate duplicates Z: 17 14.917 1.972 0.517 0.471 0.875 0.375 CB 1.467 17 residues pruned to eliminate duplicates Z: 17 14.491 1.979 0.513 0.422 0.875 0.375 CB 1.500 17 residues pruned to eliminate duplicates Z: 54 39.285 2.219 0.768 0.431 0.925 0.528 CB 1.598 54 residues pruned to eliminate duplicates Z: 20 15.472 1.956 0.499 0.430 0.895 0.368 CB 1.454 20 residues pruned to eliminate duplicates Z: 18 17.393 1.964 0.536 0.506 0.941 0.471 CB 1.477 19 residues pruned to eliminate duplicates Z: 7 6.957 1.883 0.375 0.522 0.833 0.500 CB 1.288 7 residues pruned to eliminate duplicates Z: 18 15.441 1.990 0.457 0.548 0.824 0.412 CB 1.496 18 residues pruned to eliminate duplicates Z: 18 18.649 2.009 0.442 0.532 1.000 0.471 CB 1.514 17 residues pruned to eliminate duplicates Z: 10 8.058 1.975 0.169 0.546 0.889 0.444 CB 1.251 10 residues pruned to eliminate duplicates Z: 17 17.755 2.009 0.566 0.515 0.938 0.562 CB 1.482 17 residues pruned to eliminate duplicates Z: 18 17.641 1.940 0.615 0.471 0.941 0.588 CB 1.494 18 residues pruned to eliminate duplicates Z: 18 18.708 1.972 0.600 0.485 1.000 0.529 CB 1.459 18 residues pruned to eliminate duplicates Z: 6 5.557 1.772 0.318 0.734 0.600 0.600 CA 1.437 6 residues pruned to eliminate duplicates Z: 19 16.303 1.936 0.506 0.481 0.944 0.722 CB 1.422 19 residues pruned to eliminate duplicates Z: 16 16.760 1.930 0.510 0.559 0.933 0.800 CB 1.503 16 residues pruned to eliminate duplicates Z: 7 8.252 1.558 0.914 0.516 1.000 0.500 CA 1.112 7 residues pruned to eliminate duplicates Z: 20 39.408 2.331 0.857 0.673 0.947 0.789 CA 1.880 20 residues pruned to eliminate duplicates Z: 6 4.427 1.568 0.328 0.432 0.800 0.400 C 1.274 6 residues pruned to eliminate duplicates Z: 19 33.418 2.326 0.805 0.574 0.889 0.556 C 1.964 19 residues pruned to eliminate duplicates Z: 24 42.225 2.435 0.796 0.631 0.913 0.565 CB 1.950 25 residues pruned to eliminate duplicates Z: 6 13.330 2.417 0.569 0.424 1.000 0.800 C 1.701 6 residues pruned to eliminate duplicates Z: 31 35.787 2.220 0.700 0.550 0.900 0.533 C 1.831 31 residues pruned to eliminate duplicates Z: 17 28.529 2.289 0.816 0.487 0.938 0.625 CA 1.855 17 residues pruned to eliminate duplicates Z: 16 22.567 2.195 0.633 0.502 0.933 0.667 CA 1.739 16 residues pruned to eliminate duplicates Z: 19 42.875 2.441 0.914 0.639 0.944 0.722 C 2.010 19 residues pruned to eliminate duplicates Z: 7 5.334 1.945 0.428 0.345 0.833 0.500 CB 1.114 7 residues pruned to eliminate duplicates Z: 21 47.293 2.547 0.789 0.705 0.950 0.750 CB 2.027 21 residues pruned to eliminate duplicates Z: 23 37.487 2.465 0.789 0.576 0.864 0.682 CB 1.949 23 residues pruned to eliminate duplicates Z: 9 16.772 2.346 1.322 0.481 0.750 0.750 CB 1.480 9 residues pruned to eliminate duplicates Z: 22 42.673 2.412 0.939 0.647 1.000 0.905 CB 1.736 22 residues pruned to eliminate duplicates Z: 9 21.677 2.344 1.054 0.590 0.875 0.750 CB 1.670 9 residues pruned to eliminate duplicates Z: 10 14.113 2.055 1.012 0.441 0.889 0.778 CA 1.360 10 residues pruned to eliminate duplicates Z: 27 25.544 2.178 0.968 0.368 0.808 0.423 CB 1.668 27 residues pruned to eliminate duplicates Z: 26 54.063 2.541 1.280 0.522 0.920 0.680 CA 1.985 26 residues pruned to eliminate duplicates Z: 26 48.240 2.470 1.220 0.496 0.920 0.640 CB 1.920 26 residues pruned to eliminate duplicates Z: 18 40.656 2.572 1.142 0.487 0.882 0.706 CA 2.054 18 residues pruned to eliminate duplicates Z: 17 48.496 2.578 1.370 0.541 0.938 0.812 CB 2.032 17 residues pruned to eliminate duplicates Z: 18 36.985 2.520 1.226 0.471 0.882 0.647 CB 1.867 18 residues pruned to eliminate duplicates Z: 24 61.898 2.606 1.304 0.572 0.957 0.696 CB 2.096 24 residues pruned to eliminate duplicates Z: 60 58.313 2.389 0.916 0.448 0.949 0.576 CB 1.842 60 residues pruned to eliminate duplicates Z: 39 60.757 2.528 1.020 0.496 0.974 0.658 CB 1.991 39 residues pruned to eliminate duplicates Z: 19 37.394 2.482 1.153 0.460 0.889 0.778 CA 1.932 19 residues pruned to eliminate duplicates Z: 40 57.482 2.522 0.994 0.474 0.949 0.641 CB 1.979 40 residues pruned to eliminate duplicates Z: 27 44.454 2.443 1.143 0.477 0.962 0.692 CB 1.774 27 residues pruned to eliminate duplicates Z: 19 34.644 2.481 1.112 0.445 0.889 0.722 CB 1.855 19 residues pruned to eliminate duplicates Z: 19 34.874 2.489 1.049 0.461 0.889 0.722 CB 1.887 19 residues pruned to eliminate duplicates Z: 15 12.885 2.107 0.972 0.367 0.643 0.500 CB 1.488 15 residues pruned to eliminate duplicates Z: 25 45.634 2.526 1.148 0.533 0.833 0.708 CB 1.994 25 residues pruned to eliminate duplicates Z: 24 57.613 2.642 1.275 0.553 0.913 0.696 CB 2.079 24 residues pruned to eliminate duplicates Z: 23 54.620 2.655 1.218 0.536 0.909 0.727 CB 2.099 23 residues pruned to eliminate duplicates Z: 25 53.127 2.518 1.296 0.530 0.958 0.708 CB 1.901 25 residues pruned to eliminate duplicates Z: 15 25.167 2.270 1.139 0.532 0.714 0.500 CA 1.879 15 residues pruned to eliminate duplicates Z: 48 53.501 2.445 0.987 0.437 0.915 0.468 CB 1.874 48 residues pruned to eliminate duplicates Z: 22 41.332 2.583 1.179 0.489 0.810 0.714 CB 2.001 22 residues pruned to eliminate duplicates Z: 46 57.932 2.527 0.984 0.476 0.911 0.533 CB 1.936 46 residues pruned to eliminate duplicates Z: 21 25.229 2.217 0.717 0.435 0.950 0.500 CB 1.669 21 residues pruned to eliminate duplicates Z: 48 56.928 2.433 1.041 0.461 0.957 0.574 CB 1.818 48 residues pruned to eliminate duplicates Z: 31 36.734 2.345 0.912 0.396 0.900 0.467 CB 1.855 31 residues pruned to eliminate duplicates Z: 46 45.778 2.444 0.888 0.443 0.867 0.444 CB 1.809 46 residues pruned to eliminate duplicates Z: 54 66.712 2.561 1.089 0.456 0.906 0.585 CB 1.979 54 residues pruned to eliminate duplicates Z: 64 65.366 2.529 0.981 0.457 0.889 0.556 CB 1.932 64 residues pruned to eliminate duplicates Z: 43 48.533 2.484 0.940 0.418 0.905 0.405 CB 1.872 43 residues pruned to eliminate duplicates Z: 20 31.926 2.370 0.875 0.424 0.947 0.474 CB 1.884 20 residues pruned to eliminate duplicates Z: 19 33.489 2.476 0.884 0.433 0.944 0.444 CB 1.919 19 residues pruned to eliminate duplicates Z: 46 55.900 2.530 0.996 0.469 0.867 0.444 CB 1.966 46 residues pruned to eliminate duplicates Z: 44 39.218 2.270 0.913 0.371 0.884 0.465 CB 1.789 44 residues pruned to eliminate duplicates Z: 64 68.554 2.520 1.033 0.474 0.905 0.603 CB 1.914 64 residues pruned to eliminate duplicates Z: 19 37.243 2.403 0.953 0.435 1.000 0.444 C 2.001 19 residues pruned to eliminate duplicates Z: 63 67.111 2.547 0.928 0.471 0.935 0.484 CB 1.910 63 residues pruned to eliminate duplicates Z: 49 52.750 2.452 1.028 0.444 0.896 0.583 CB 1.810 49 residues pruned to eliminate duplicates Z: 63 68.326 2.573 1.002 0.477 0.903 0.597 CB 1.909 63 residues pruned to eliminate duplicates Z: 49 54.763 2.418 1.039 0.463 0.896 0.417 CB 1.859 49 residues pruned to eliminate duplicates Z: 63 71.047 2.550 1.057 0.483 0.903 0.532 CB 1.936 63 residues pruned to eliminate duplicates Z: 20 32.121 2.358 1.041 0.466 0.842 0.421 CB 1.883 20 residues pruned to eliminate duplicates Z: 43 42.958 2.461 0.903 0.374 0.881 0.548 CB 1.838 43 residues pruned to eliminate duplicates Z: 47 57.822 2.503 0.948 0.465 0.957 0.500 CB 1.895 47 residues pruned to eliminate duplicates Z: 64 73.877 2.553 1.081 0.482 0.921 0.508 CB 1.937 64 residues pruned to eliminate duplicates Z: 46 46.297 2.377 0.955 0.433 0.911 0.422 CB 1.746 46 residues pruned to eliminate duplicates Z: 46 56.373 2.521 1.031 0.470 0.867 0.444 CB 1.952 46 residues pruned to eliminate duplicates Z: 64 71.349 2.551 1.034 0.470 0.921 0.587 CB 1.939 64 residues pruned to eliminate duplicates Z: 26 35.186 2.495 0.981 0.476 0.840 0.560 CB 1.737 26 residues pruned to eliminate duplicates Z: 45 52.105 2.505 0.945 0.443 0.909 0.432 CB 1.881 45 residues pruned to eliminate duplicates Z: 42 56.892 2.558 1.001 0.473 0.927 0.415 CB 1.925 42 residues pruned to eliminate duplicates Z: 42 57.735 2.566 1.041 0.458 0.927 0.366 CB 1.939 42 residues pruned to eliminate duplicates Z: 21 22.053 2.218 1.043 0.408 0.750 0.400 CB 1.598 21 residues pruned to eliminate duplicates Z: 65 68.255 2.525 1.055 0.469 0.891 0.578 CB 1.906 65 residues pruned to eliminate duplicates Z: 66 70.211 2.483 1.086 0.462 0.938 0.538 CB 1.862 66 residues pruned to eliminate duplicates Z: 15 20.128 2.326 0.825 0.409 0.786 0.286 CB 1.773 5 residues pruned to eliminate duplicates Z: 8 14.200 1.921 1.178 0.624 0.857 0.571 C 1.332 8 residues pruned to eliminate duplicates Z: 62 62.846 2.512 1.003 0.439 0.918 0.492 CB 1.855 78 residues pruned to eliminate duplicates Z: 62 73.773 2.584 1.121 0.479 0.902 0.541 CB 1.953 62 residues pruned to eliminate duplicates Z: 63 69.916 2.530 1.103 0.477 0.903 0.581 CB 1.891 63 residues pruned to eliminate duplicates Z: 44 50.834 2.444 1.010 0.455 0.907 0.465 CB 1.822 44 residues pruned to eliminate duplicates Z: 8 6.405 1.937 0.911 0.308 0.714 0.000 CB 1.134 160 residues left after pruning, divided into chains as follows: A: 24 B: 128 C: 8 CC for partial structure against native data = 31.21 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.418, Connect. = 0.744 for dens.mod. cycle 1 = 0.300, Contrast = 0.474, Connect. = 0.773 for dens.mod. cycle 2 = 0.300, Contrast = 0.544, Connect. = 0.806 for dens.mod. cycle 3 = 0.300, Contrast = 0.547, Connect. = 0.810 for dens.mod. cycle 4 = 0.300, Contrast = 0.554, Connect. = 0.815 for dens.mod. cycle 5 = 0.300, Contrast = 0.559, Connect. = 0.819 for dens.mod. cycle 6 = 0.300, Contrast = 0.564, Connect. = 0.822 for dens.mod. cycle 7 = 0.300, Contrast = 0.568, Connect. = 0.824 for dens.mod. cycle 8 = 0.300, Contrast = 0.572, Connect. = 0.826 for dens.mod. cycle 9 = 0.300, Contrast = 0.574, Connect. = 0.827 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1798 peaks > 0.5 sigma used to seed fragment search Space for about 242 unique residues taking solvent into account 295 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 70.705 2.484 1.051 0.897 1.000 0.875 C 2.028 B: 25 72.300 2.474 1.114 0.901 1.000 0.875 CA 2.015 25 residues pruned to eliminate duplicates C: 27 45.914 2.467 1.206 0.466 0.885 0.654 CB 1.937 D: 56 66.602 2.530 1.000 0.477 0.945 0.564 CB 1.921 27 residues pruned to eliminate duplicates E: 24 75.196 2.529 1.156 0.919 1.000 0.783 C 2.026 25 residues pruned to eliminate duplicates F: 25 76.380 2.473 1.213 0.898 1.000 0.917 C 2.038 24 residues pruned to eliminate duplicates G: 65 60.935 2.477 1.042 0.435 0.875 0.531 CB 1.841 58 residues pruned to eliminate duplicates H: 24 60.639 2.579 1.399 0.568 0.913 0.696 CA 2.096 24 residues pruned to eliminate duplicates I: 24 69.954 2.519 1.083 0.917 0.957 0.783 C 2.051 25 residues pruned to eliminate duplicates J: 11 22.962 2.232 0.376 0.879 1.000 0.700 CA 1.713 11 residues pruned to eliminate duplicates K: 27 71.537 2.411 1.243 0.885 0.962 0.885 CA 1.948 24 residues pruned to eliminate duplicates L: 63 61.079 2.510 0.956 0.469 0.871 0.565 CB 1.873 63 residues pruned to eliminate duplicates M: 25 57.774 2.463 0.724 0.902 0.958 0.917 CA 2.067 25 residues pruned to eliminate duplicates N: 25 77.985 2.484 1.307 0.909 1.000 0.875 C 1.971 25 residues pruned to eliminate duplicates O: 26 32.430 2.432 0.857 0.481 0.880 0.400 CB 1.663 27 residues pruned to eliminate duplicates P: 19 34.689 2.500 1.005 0.476 0.889 0.778 CB 1.881 Q: 7 8.257 2.003 -0.165 0.782 1.000 0.833 CB 1.573 R: 25 75.131 2.474 1.316 0.896 0.958 0.875 C 2.001 25 residues pruned to eliminate duplicates S: 25 69.711 2.468 1.071 0.911 1.000 0.875 C 1.973 25 residues pruned to eliminate duplicates T: 18 34.247 2.556 0.940 0.505 0.882 0.706 CB 1.889 18 residues pruned to eliminate duplicates U: 26 38.118 2.310 1.051 0.502 0.920 0.640 CB 1.746 19 residues pruned to eliminate duplicates V: 25 68.860 2.447 1.040 0.909 1.000 0.833 C 1.998 25 residues pruned to eliminate duplicates W: 63 65.658 2.516 1.026 0.457 0.903 0.484 CB 1.892 63 residues pruned to eliminate duplicates X: 11 22.185 2.221 0.299 0.896 1.000 0.800 CA 1.742 11 residues pruned to eliminate duplicates Y: 14 19.421 2.248 0.926 0.519 0.846 0.615 CB 1.442 Z: 24 40.593 2.505 1.055 0.518 0.826 0.696 CB 1.954 24 residues pruned to eliminate duplicates Z: 25 69.737 2.461 1.133 0.883 1.000 0.750 C 1.961 25 residues pruned to eliminate duplicates Z: 66 66.593 2.491 1.088 0.457 0.892 0.492 CB 1.861 62 residues pruned to eliminate duplicates Z: 25 40.600 2.487 0.970 0.476 0.917 0.667 CB 1.891 25 residues pruned to eliminate duplicates Z: 25 75.250 2.479 1.324 0.898 0.958 0.750 C 1.990 25 residues pruned to eliminate duplicates Z: 23 79.430 2.508 1.367 0.941 1.000 0.864 C 1.980 24 residues pruned to eliminate duplicates Z: 25 65.810 2.474 1.043 0.904 0.958 0.833 C 1.975 25 residues pruned to eliminate duplicates Z: 64 67.159 2.503 1.050 0.450 0.905 0.587 CB 1.918 65 residues pruned to eliminate duplicates Z: 25 70.596 2.479 1.345 0.878 0.917 0.833 C 1.962 25 residues pruned to eliminate duplicates Z: 25 63.070 2.454 0.892 0.895 1.000 0.875 C 1.988 25 residues pruned to eliminate duplicates Z: 64 71.122 2.551 1.003 0.483 0.921 0.556 CB 1.937 65 residues pruned to eliminate duplicates Z: 23 78.373 2.580 1.165 0.933 1.000 0.955 C 2.087 23 residues pruned to eliminate duplicates Z: 19 28.344 2.323 0.657 0.538 0.889 0.500 C 1.880 16 residues pruned to eliminate duplicates Z: 20 26.960 2.393 0.793 0.404 0.895 0.632 CB 1.783 20 residues pruned to eliminate duplicates Z: 9 25.987 2.504 0.467 0.880 1.000 0.875 CB 1.812 9 residues pruned to eliminate duplicates Z: 6 14.305 2.252 0.416 0.729 1.000 0.600 CA 1.633 6 residues pruned to eliminate duplicates Z: 6 16.743 2.194 0.567 0.751 1.000 0.600 CA 1.741 6 residues pruned to eliminate duplicates Z: 24 77.615 2.528 1.302 0.920 0.957 0.826 C 2.048 24 residues pruned to eliminate duplicates Z: 19 20.634 2.049 0.469 0.529 1.000 0.667 CB 1.570 Z: 11 27.256 2.242 0.534 0.909 1.000 0.900 CA 1.779 11 residues pruned to eliminate duplicates Z: 24 77.336 2.523 1.331 0.918 0.957 0.913 C 2.021 24 residues pruned to eliminate duplicates Z: 14 25.280 2.426 1.273 0.505 0.692 0.615 CB 1.827 14 residues pruned to eliminate duplicates Z: 34 35.201 2.358 0.942 0.432 0.848 0.545 CB 1.692 46 residues pruned to eliminate duplicates Z: 8 13.054 2.057 0.992 0.547 0.857 0.571 CB 1.342 8 residues pruned to eliminate duplicates Z: 23 73.712 2.489 1.310 0.923 0.955 0.864 C 2.012 23 residues pruned to eliminate duplicates Z: 11 22.277 2.218 0.505 0.823 1.000 0.600 CA 1.596 11 residues pruned to eliminate duplicates Z: 18 38.116 2.003 0.976 0.944 1.000 0.941 CB 1.617 Z: 6 15.317 2.168 0.660 0.827 1.000 0.800 CA 1.434 6 residues pruned to eliminate duplicates Z: 25 26.268 2.174 0.890 0.382 0.792 0.542 CB 1.868 25 residues pruned to eliminate duplicates Z: 10 14.061 2.090 1.268 0.464 0.667 0.444 C 1.538 10 residues pruned to eliminate duplicates Z: 21 34.835 2.390 0.781 0.492 0.900 0.600 C 2.051 21 residues pruned to eliminate duplicates Z: 25 80.941 2.509 1.469 0.907 0.958 0.792 C 1.978 24 residues pruned to eliminate duplicates Z: 19 35.944 2.009 0.834 0.933 1.000 0.944 CB 1.605 19 residues pruned to eliminate duplicates Z: 10 25.056 2.459 0.936 0.541 0.889 0.778 CB 1.896 10 residues pruned to eliminate duplicates Z: 24 49.712 2.582 1.065 0.550 0.913 0.739 CB 2.027 24 residues pruned to eliminate duplicates Z: 63 69.815 2.539 1.039 0.490 0.935 0.565 CB 1.851 63 residues pruned to eliminate duplicates Z: 19 36.014 2.001 0.865 0.920 1.000 0.833 CA 1.602 19 residues pruned to eliminate duplicates Z: 41 34.102 2.253 0.671 0.421 0.975 0.725 CB 1.595 27 residues pruned to eliminate duplicates Z: 7 7.179 1.980 0.457 0.562 0.833 0.667 C 1.148 Z: 47 69.712 2.636 0.982 0.514 0.957 0.652 CB 2.029 48 residues pruned to eliminate duplicates Z: 25 73.469 2.476 1.338 0.892 0.958 0.750 C 1.942 25 residues pruned to eliminate duplicates Z: 11 19.008 2.267 0.943 0.489 0.800 0.600 CA 1.724 11 residues pruned to eliminate duplicates Z: 6 9.590 2.256 0.479 0.809 0.800 0.800 CB 1.228 6 residues pruned to eliminate duplicates Z: 25 79.861 2.479 1.367 0.910 1.000 0.667 C 1.970 25 residues pruned to eliminate duplicates Z: 14 14.981 2.150 0.721 0.483 0.692 0.538 CB 1.650 14 residues pruned to eliminate duplicates Z: 25 69.063 2.435 1.210 0.898 0.958 0.875 CB 1.956 25 residues pruned to eliminate duplicates Z: 19 26.691 1.978 0.479 0.906 1.000 0.944 CB 1.530 19 residues pruned to eliminate duplicates Z: 8 8.661 1.690 0.505 0.712 0.857 0.714 CB 1.238 8 residues pruned to eliminate duplicates Z: 11 11.471 1.887 0.420 0.483 1.000 0.500 CB 1.377 11 residues pruned to eliminate duplicates Z: 18 37.849 1.990 0.962 0.952 1.000 0.882 CB 1.619 18 residues pruned to eliminate duplicates Z: 64 62.113 2.495 1.015 0.455 0.857 0.508 CB 1.901 64 residues pruned to eliminate duplicates Z: 19 33.085 2.460 0.810 0.630 0.833 0.667 CB 1.859 19 residues pruned to eliminate duplicates Z: 48 68.377 2.588 1.042 0.514 0.936 0.638 CB 1.988 48 residues pruned to eliminate duplicates Z: 25 79.700 2.472 1.463 0.899 0.958 0.833 C 1.993 25 residues pruned to eliminate duplicates Z: 44 57.012 2.548 0.939 0.491 0.907 0.628 CB 1.957 44 residues pruned to eliminate duplicates Z: 15 16.123 1.950 0.711 0.443 0.857 0.643 C 1.599 8 residues pruned to eliminate duplicates Z: 10 21.712 2.349 0.242 0.900 1.000 0.889 CB 1.772 10 residues pruned to eliminate duplicates Z: 25 46.367 2.512 1.208 0.458 0.875 0.583 CB 2.036 25 residues pruned to eliminate duplicates Z: 19 33.376 2.001 0.768 0.917 1.000 1.000 CB 1.570 19 residues pruned to eliminate duplicates Z: 20 39.414 2.369 1.037 0.594 0.895 0.684 CB 1.914 20 residues pruned to eliminate duplicates Z: 25 62.897 2.439 1.150 0.875 0.917 0.875 C 1.942 25 residues pruned to eliminate duplicates Z: 45 78.278 2.576 1.170 0.593 0.932 0.705 CB 2.072 47 residues pruned to eliminate duplicates Z: 43 56.578 2.423 0.928 0.502 0.929 0.643 C 2.010 43 residues pruned to eliminate duplicates Z: 10 22.970 2.107 0.654 0.911 1.000 0.778 CB 1.558 10 residues pruned to eliminate duplicates Z: 19 30.706 1.978 0.664 0.904 1.000 0.944 CB 1.566 18 residues pruned to eliminate duplicates Z: 24 80.052 2.487 1.358 0.932 1.000 0.870 C 1.988 24 residues pruned to eliminate duplicates Z: 27 33.590 2.033 0.847 0.738 0.885 0.808 CB 1.603 19 residues pruned to eliminate duplicates Z: 19 27.426 1.980 0.530 0.921 1.000 0.944 CB 1.502 19 residues pruned to eliminate duplicates Z: 11 19.880 2.214 0.180 0.893 1.000 0.800 CA 1.726 11 residues pruned to eliminate duplicates Z: 26 73.377 2.380 1.424 0.886 0.960 0.840 C 1.912 26 residues pruned to eliminate duplicates Z: 20 28.877 2.109 0.998 0.514 0.895 0.737 C 1.733 19 residues pruned to eliminate duplicates Z: 42 41.298 2.117 0.994 0.548 0.878 0.707 CB 1.660 42 residues pruned to eliminate duplicates Z: 11 25.575 2.205 0.744 0.907 0.900 0.700 CA 1.661 11 residues pruned to eliminate duplicates Z: 42 48.266 2.106 0.893 0.681 0.951 0.780 CB 1.683 42 residues pruned to eliminate duplicates Z: 14 20.194 2.095 0.818 0.535 0.923 0.769 C 1.539 14 residues pruned to eliminate duplicates Z: 41 42.141 2.062 0.894 0.620 0.900 0.675 C 1.693 41 residues pruned to eliminate duplicates Z: 25 79.679 2.456 1.387 0.908 1.000 0.750 C 1.971 27 residues pruned to eliminate duplicates Z: 25 75.833 2.439 1.398 0.891 0.958 0.792 C 1.985 25 residues pruned to eliminate duplicates Z: 22 36.933 2.302 1.162 0.566 1.000 0.714 CB 1.519 22 residues pruned to eliminate duplicates Z: 10 15.553 2.145 0.183 0.868 0.889 0.444 CA 1.681 10 residues pruned to eliminate duplicates Z: 7 15.289 2.131 0.650 0.758 0.833 0.500 C 1.694 Z: 10 17.015 1.795 0.771 0.832 1.000 0.778 C 1.339 7 residues pruned to eliminate duplicates Z: 8 8.524 1.893 -0.141 0.909 1.000 0.857 CB 1.405 9 residues pruned to eliminate duplicates Z: 19 28.825 2.259 0.603 0.589 0.944 0.556 CB 1.823 19 residues pruned to eliminate duplicates Z: 6 8.489 1.630 0.657 0.732 1.000 0.600 CB 1.140 6 residues pruned to eliminate duplicates Z: 9 5.769 1.581 -0.218 0.876 1.000 0.875 CB 1.199 9 residues pruned to eliminate duplicates Z: 40 53.134 2.128 0.911 0.709 1.000 0.795 CB 1.731 42 residues pruned to eliminate duplicates Z: 19 30.667 2.006 0.584 0.920 1.000 0.944 CB 1.602 19 residues pruned to eliminate duplicates Z: 19 33.732 1.957 0.886 0.906 1.000 0.944 CA 1.532 19 residues pruned to eliminate duplicates Z: 19 32.573 2.013 0.723 0.919 1.000 0.944 CB 1.560 19 residues pruned to eliminate duplicates Z: 9 14.452 1.911 1.518 0.588 1.000 0.750 CB 0.976 Z: 10 15.629 2.231 -0.013 0.908 1.000 0.889 CB 1.680 10 residues pruned to eliminate duplicates Z: 18 33.186 2.472 1.076 0.492 0.824 0.647 CB 1.920 18 residues pruned to eliminate duplicates Z: 10 20.321 2.235 0.837 0.615 0.778 0.667 CB 1.902 10 residues pruned to eliminate duplicates Z: 8 6.016 1.530 0.323 0.755 0.857 0.714 CA 1.044 8 residues pruned to eliminate duplicates Z: 25 48.740 2.528 1.186 0.546 0.917 0.708 CB 1.877 25 residues pruned to eliminate duplicates Z: 40 49.765 2.111 0.995 0.695 0.949 0.795 C 1.669 40 residues pruned to eliminate duplicates Z: 63 71.016 2.553 1.019 0.475 0.919 0.677 CB 1.952 63 residues pruned to eliminate duplicates Z: 30 32.621 2.024 0.792 0.704 0.897 0.793 CB 1.547 30 residues pruned to eliminate duplicates Z: 17 12.623 1.931 0.410 0.455 0.812 0.500 CB 1.493 17 residues pruned to eliminate duplicates Z: 23 32.106 2.324 0.668 0.588 0.909 0.636 CB 1.786 21 residues pruned to eliminate duplicates Z: 6 8.169 1.789 0.069 0.772 1.000 0.800 C 1.502 6 residues pruned to eliminate duplicates Z: 6 8.943 1.946 1.691 0.539 0.800 0.600 CB 0.919 8 residues pruned to eliminate duplicates Z: 26 42.197 2.430 1.110 0.509 0.960 0.720 CB 1.699 26 residues pruned to eliminate duplicates Z: 19 32.411 1.994 0.695 0.904 1.000 0.889 CA 1.609 19 residues pruned to eliminate duplicates Z: 8 6.856 1.836 -0.260 0.912 1.000 0.857 CB 1.350 8 residues pruned to eliminate duplicates Z: 8 8.512 1.590 0.212 0.799 1.000 0.714 C 1.286 8 residues pruned to eliminate duplicates Z: 14 18.330 1.877 0.903 0.477 0.923 0.538 C 1.578 14 residues pruned to eliminate duplicates Z: 20 29.695 1.932 0.660 0.874 1.000 0.789 CB 1.546 20 residues pruned to eliminate duplicates Z: 25 66.194 2.421 1.169 0.878 0.958 0.750 C 1.949 25 residues pruned to eliminate duplicates Z: 11 10.220 1.869 1.130 0.503 0.800 0.600 CB 1.012 11 residues pruned to eliminate duplicates Z: 19 18.340 2.162 0.602 0.368 0.889 0.667 CB 1.617 19 residues pruned to eliminate duplicates Z: 17 25.276 2.059 0.735 0.604 1.000 0.875 CB 1.602 17 residues pruned to eliminate duplicates Z: 24 37.025 2.362 0.903 0.573 0.870 0.739 CB 1.841 24 residues pruned to eliminate duplicates Z: 11 11.933 1.786 0.588 0.576 1.000 0.800 CB 1.236 11 residues pruned to eliminate duplicates Z: 16 43.459 2.479 1.117 0.625 0.933 0.867 C 2.036 16 residues pruned to eliminate duplicates Z: 16 18.623 1.964 0.804 0.517 0.867 0.733 C 1.540 16 residues pruned to eliminate duplicates Z: 9 21.932 2.437 0.389 0.903 1.000 1.000 CB 1.633 9 residues pruned to eliminate duplicates Z: 7 8.031 1.931 -0.047 0.871 1.000 0.833 CB 1.300 7 residues pruned to eliminate duplicates Z: 21 40.156 2.359 0.882 0.632 0.900 0.800 C 1.985 23 residues pruned to eliminate duplicates Z: 25 48.871 2.507 1.166 0.552 0.875 0.708 CB 1.996 25 residues pruned to eliminate duplicates Z: 9 11.112 1.639 0.280 0.901 1.000 0.750 C 1.337 9 residues pruned to eliminate duplicates Z: 8 10.981 1.794 0.261 0.902 1.000 0.857 CB 1.309 8 residues pruned to eliminate duplicates Z: 24 68.357 2.501 1.067 0.924 0.957 0.870 C 2.024 24 residues pruned to eliminate duplicates Z: 8 9.914 1.802 0.050 0.901 1.000 0.857 CB 1.414 8 residues pruned to eliminate duplicates Z: 7 3.840 1.944 -0.046 0.465 1.000 0.500 CB 0.875 7 residues pruned to eliminate duplicates Z: 6 4.982 1.885 -0.009 0.396 1.000 1.000 CB 1.332 6 residues pruned to eliminate duplicates Z: 6 12.804 2.254 0.357 0.758 0.800 0.600 CB 1.859 6 residues pruned to eliminate duplicates Z: 11 25.991 2.224 0.545 0.899 1.000 1.000 CA 1.710 11 residues pruned to eliminate duplicates Z: 16 16.107 2.026 0.424 0.551 0.867 0.667 CB 1.582 16 residues pruned to eliminate duplicates Z: 13 11.902 2.124 0.808 0.388 0.750 0.500 CB 1.343 13 residues pruned to eliminate duplicates Z: 7 5.133 1.557 0.271 0.577 0.833 0.500 CA 1.180 7 residues pruned to eliminate duplicates Z: 11 23.131 2.357 1.006 0.515 0.900 0.600 CA 1.693 11 residues pruned to eliminate duplicates Z: 24 57.282 2.588 1.307 0.573 0.913 0.739 CB 2.042 24 residues pruned to eliminate duplicates Z: 6 32.480 2.485 1.161 0.760 1.000 0.800 C 2.147 6 residues pruned to eliminate duplicates Z: 8 5.078 2.052 0.586 0.208 0.857 0.571 CB 0.973 8 residues pruned to eliminate duplicates Z: 10 14.605 1.782 0.680 0.765 0.889 0.556 C 1.445 11 residues pruned to eliminate duplicates Z: 25 79.585 2.420 1.513 0.917 0.958 0.833 C 1.967 25 residues pruned to eliminate duplicates Z: 50 68.328 2.536 0.994 0.508 0.959 0.653 CB 1.997 50 residues pruned to eliminate duplicates Z: 29 38.381 2.069 0.815 0.740 0.964 0.893 C 1.615 29 residues pruned to eliminate duplicates Z: 17 36.204 2.569 1.096 0.388 0.938 0.688 CB 2.019 17 residues pruned to eliminate duplicates Z: 25 77.559 2.461 1.325 0.896 1.000 0.875 C 1.983 25 residues pruned to eliminate duplicates Z: 19 30.131 1.956 0.713 0.892 1.000 0.944 CB 1.522 19 residues pruned to eliminate duplicates Z: 28 25.730 1.980 0.568 0.701 0.852 0.667 CB 1.559 28 residues pruned to eliminate duplicates Z: 18 30.137 1.989 0.688 0.914 1.000 0.882 CB 1.539 18 residues pruned to eliminate duplicates 7 1.160 1.418 -0.027 0.618 0.667 0.333 CB 0.461 ? Z: 11 25.737 2.146 0.931 0.584 0.900 0.600 O 2.014 11 residues pruned to eliminate duplicates Z: 9 2.335 1.052 0.390 0.418 1.000 0.500 C 0.615 9 residues pruned to eliminate duplicates Z: 8 8.990 1.810 0.987 0.372 0.857 0.571 C 1.263 7 residues pruned to eliminate duplicates Z: 31 45.451 2.447 1.105 0.371 0.933 0.500 CB 1.983 31 residues pruned to eliminate duplicates Z: 25 30.803 2.309 0.881 0.529 0.875 0.583 CB 1.608 25 residues pruned to eliminate duplicates Z: 20 13.459 1.974 0.737 0.334 0.737 0.474 CB 1.466 20 residues pruned to eliminate duplicates Z: 15 23.870 2.428 0.518 0.400 0.929 0.571 C 2.071 15 residues pruned to eliminate duplicates Z: 19 17.942 1.958 0.466 0.500 0.944 0.556 CB 1.560 19 residues pruned to eliminate duplicates Z: 10 16.969 2.273 1.002 0.332 0.889 0.556 CA 1.681 10 residues pruned to eliminate duplicates Z: 20 29.996 2.334 0.842 0.492 0.895 0.474 CB 1.803 20 residues pruned to eliminate duplicates Z: 51 59.039 2.512 1.011 0.452 0.880 0.520 CB 1.973 51 residues pruned to eliminate duplicates Z: 6 7.266 1.556 0.386 0.630 1.000 0.800 CA 1.333 6 residues pruned to eliminate duplicates Z: 85 84.485 2.535 1.017 0.510 0.929 0.619 CB 1.923 94 residues pruned to eliminate duplicates Z: 9 4.045 1.737 0.081 0.363 0.625 0.375 CB 1.413 9 residues pruned to eliminate duplicates Z: 6 6.401 1.601 0.397 0.877 1.000 0.800 CA 0.930 Z: 18 30.620 1.991 0.623 0.926 1.000 0.941 CB 1.612 18 residues pruned to eliminate duplicates Z: 42 48.139 2.081 0.916 0.697 0.976 0.732 CB 1.614 42 residues pruned to eliminate duplicates Z: 9 26.733 2.476 0.474 0.727 1.000 0.875 C 2.110 9 residues pruned to eliminate duplicates Z: 19 34.286 1.988 0.841 0.909 1.000 0.889 CB 1.567 19 residues pruned to eliminate duplicates Z: 7 14.895 1.780 1.214 0.600 1.000 0.667 CB 1.402 7 residues pruned to eliminate duplicates Z: 12 31.142 2.271 0.960 0.796 0.909 0.727 C 1.791 12 residues pruned to eliminate duplicates Z: 13 16.098 2.139 0.434 0.551 0.917 0.417 CB 1.572 13 residues pruned to eliminate duplicates Z: 20 28.964 1.944 0.636 0.868 1.000 0.895 CB 1.527 20 residues pruned to eliminate duplicates Z: 13 9.945 1.851 0.119 0.529 0.917 0.667 CB 1.469 13 residues pruned to eliminate duplicates Z: 24 88.743 2.513 1.614 0.921 1.000 0.826 C 1.982 25 residues pruned to eliminate duplicates Z: 12 18.600 2.298 1.038 0.332 0.818 0.545 CB 1.759 12 residues pruned to eliminate duplicates Z: 11 9.282 1.962 0.652 0.145 0.900 0.600 CA 1.560 11 residues pruned to eliminate duplicates Z: 15 11.240 1.880 0.531 0.421 0.786 0.643 CB 1.441 13 residues pruned to eliminate duplicates Z: 11 27.741 2.481 0.991 0.494 0.900 0.600 CB 1.985 11 residues pruned to eliminate duplicates Z: 9 15.935 2.410 0.855 0.331 0.875 0.750 CB 1.732 9 residues pruned to eliminate duplicates Z: 18 18.817 2.063 0.540 0.501 0.882 0.588 CB 1.628 18 residues pruned to eliminate duplicates Z: 62 62.456 2.481 0.949 0.465 0.918 0.689 CB 1.866 62 residues pruned to eliminate duplicates Z: 42 38.698 2.047 0.666 0.624 0.927 0.707 CB 1.701 42 residues pruned to eliminate duplicates Z: 48 63.640 2.566 0.984 0.482 0.936 0.638 CB 1.984 48 residues pruned to eliminate duplicates Z: 23 33.593 2.294 0.836 0.555 0.955 0.727 CB 1.689 23 residues pruned to eliminate duplicates Z: 22 37.726 2.428 1.024 0.521 0.952 0.714 CB 1.724 22 residues pruned to eliminate duplicates Z: 11 23.585 2.155 0.551 0.789 1.000 0.800 CA 1.730 11 residues pruned to eliminate duplicates Z: 7 2.912 1.524 0.159 0.706 1.000 0.833 CB 0.558 Z: 49 71.477 2.597 1.051 0.517 0.938 0.583 CB 2.031 49 residues pruned to eliminate duplicates Z: 10 17.589 2.278 0.443 0.872 0.778 0.667 CB 1.671 10 residues pruned to eliminate duplicates Z: 7 10.147 2.207 0.250 0.552 0.833 0.667 CA 1.714 7 residues pruned to eliminate duplicates Z: 7 2.535 1.183 0.406 0.351 0.833 0.500 O 0.878 Z: 19 31.267 1.882 0.777 0.956 1.000 0.889 CA 1.513 19 residues pruned to eliminate duplicates Z: 9 12.077 1.747 0.935 0.393 1.000 0.500 CB 1.414 9 residues pruned to eliminate duplicates Z: 30 40.321 2.408 0.828 0.546 0.897 0.552 CB 1.814 30 residues pruned to eliminate duplicates Z: 9 15.599 1.981 0.568 0.634 1.000 0.500 C 1.565 9 residues pruned to eliminate duplicates Z: 12 7.329 1.657 0.376 0.313 0.909 0.455 CB 1.311 12 residues pruned to eliminate duplicates Z: 24 34.809 2.449 0.724 0.454 0.957 0.522 CB 1.883 24 residues pruned to eliminate duplicates Z: 22 20.160 1.977 0.710 0.481 0.810 0.619 CB 1.638 22 residues pruned to eliminate duplicates Z: 18 58.925 2.569 1.153 0.865 0.941 0.824 CA 2.011 18 residues pruned to eliminate duplicates Z: 22 58.929 2.582 1.320 0.615 0.952 0.857 CB 2.022 22 residues pruned to eliminate duplicates Z: 7 20.022 1.985 1.046 0.731 1.000 0.667 CB 1.635 5 residues pruned to eliminate duplicates Z: 24 83.446 2.507 1.449 0.931 1.000 0.913 C 1.980 24 residues pruned to eliminate duplicates Z: 41 47.135 2.440 0.786 0.479 0.925 0.500 CB 1.890 41 residues pruned to eliminate duplicates Z: 8 6.229 1.758 0.820 0.438 0.857 0.286 CB 0.915 Z: 8 4.732 1.665 0.302 0.425 0.714 0.429 CA 1.249 8 residues pruned to eliminate duplicates Z: 8 2.756 1.777 0.508 0.392 0.714 0.571 CB 0.610 8 residues pruned to eliminate duplicates Z: 10 5.726 1.932 -0.029 0.445 0.778 0.333 CA 1.384 10 residues pruned to eliminate duplicates Z: 25 36.280 2.413 0.902 0.508 0.958 0.667 CB 1.671 25 residues pruned to eliminate duplicates Z: 7 6.371 1.515 0.355 0.792 1.000 0.833 CA 0.981 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 25 70.159 2.477 1.214 0.905 0.917 0.833 C 2.027 25 residues pruned to eliminate duplicates Z: 25 65.199 2.507 1.045 0.881 0.917 0.875 C 2.051 25 residues pruned to eliminate duplicates Z: 26 71.314 2.440 1.412 0.857 0.920 0.840 C 1.942 26 residues pruned to eliminate duplicates Z: 26 64.772 2.431 1.186 0.843 0.920 0.800 C 1.972 26 residues pruned to eliminate duplicates Z: 25 75.064 2.484 1.315 0.859 1.000 0.750 C 1.961 25 residues pruned to eliminate duplicates Z: 25 68.817 2.486 1.261 0.865 0.917 0.792 C 1.998 25 residues pruned to eliminate duplicates Z: 25 72.951 2.497 1.369 0.885 0.917 0.792 C 1.983 25 residues pruned to eliminate duplicates Z: 25 71.119 2.484 1.306 0.845 0.958 0.833 C 1.966 25 residues pruned to eliminate duplicates Z: 26 63.476 2.408 1.239 0.815 0.960 0.800 C 1.865 26 residues pruned to eliminate duplicates Z: 25 70.082 2.484 1.377 0.835 0.917 0.833 C 1.980 25 residues pruned to eliminate duplicates Z: 26 69.234 2.445 1.286 0.832 0.960 0.680 C 1.938 26 residues pruned to eliminate duplicates Z: 26 63.525 2.425 1.288 0.837 0.880 0.720 C 1.946 26 residues pruned to eliminate duplicates Z: 25 74.045 2.511 1.419 0.872 0.917 0.917 C 1.978 25 residues pruned to eliminate duplicates Z: 25 79.580 2.469 1.510 0.856 1.000 0.792 C 1.934 25 residues pruned to eliminate duplicates Z: 24 77.652 2.537 1.515 0.873 0.913 0.739 C 2.024 24 residues pruned to eliminate duplicates Z: 26 73.695 2.416 1.613 0.844 0.920 0.680 C 1.889 26 residues pruned to eliminate duplicates Z: 24 83.112 2.549 1.582 0.893 0.957 0.739 C 1.977 24 residues pruned to eliminate duplicates Z: 26 71.619 2.411 1.516 0.835 0.920 0.680 C 1.922 26 residues pruned to eliminate duplicates Z: 41 64.711 2.182 1.180 0.791 0.975 0.875 C 1.710 69 residues pruned to eliminate duplicates Z: 25 74.422 2.489 1.390 0.877 0.917 0.875 C 2.022 25 residues pruned to eliminate duplicates Z: 25 72.017 2.493 1.372 0.886 0.917 0.875 C 1.957 25 residues pruned to eliminate duplicates Z: 25 76.688 2.421 1.498 0.901 0.958 0.875 C 1.928 25 residues pruned to eliminate duplicates Z: 23 42.874 2.472 0.899 0.588 0.909 0.682 CB 1.967 23 residues pruned to eliminate duplicates Z: 17 40.197 2.590 0.795 0.588 0.938 0.688 C 2.119 17 residues pruned to eliminate duplicates Z: 19 42.753 2.598 0.680 0.641 0.944 0.667 CA 2.142 19 residues pruned to eliminate duplicates Z: 23 43.778 2.474 0.897 0.628 0.909 0.682 CB 1.940 23 residues pruned to eliminate duplicates Z: 22 45.903 2.491 0.927 0.677 0.905 0.714 CB 1.958 22 residues pruned to eliminate duplicates Z: 24 35.115 2.380 1.008 0.458 0.870 0.609 C 1.838 24 residues pruned to eliminate duplicates Z: 24 39.101 2.438 0.797 0.606 0.870 0.652 CB 1.934 24 residues pruned to eliminate duplicates Z: 19 39.902 2.387 0.991 0.635 0.944 0.722 C 1.847 19 residues pruned to eliminate duplicates Z: 20 39.614 2.265 0.817 0.640 1.000 0.789 CA 1.937 20 residues pruned to eliminate duplicates Z: 43 53.984 2.453 0.996 0.498 0.905 0.595 CB 1.884 43 residues pruned to eliminate duplicates Z: 20 29.143 2.331 0.847 0.495 0.842 0.684 CB 1.853 20 residues pruned to eliminate duplicates Z: 19 36.128 2.443 0.966 0.519 0.889 0.556 C 1.958 19 residues pruned to eliminate duplicates Z: 48 63.513 2.435 0.989 0.531 0.915 0.574 CB 2.029 48 residues pruned to eliminate duplicates Z: 18 40.037 2.470 0.931 0.589 0.882 0.647 C 2.120 18 residues pruned to eliminate duplicates Z: 31 52.459 2.551 1.171 0.511 0.867 0.633 CB 1.974 31 residues pruned to eliminate duplicates Z: 15 17.442 2.018 1.070 0.498 0.857 0.643 CB 1.304 15 residues pruned to eliminate duplicates Z: 10 17.393 2.050 1.325 0.443 0.889 0.667 CB 1.452 10 residues pruned to eliminate duplicates Z: 10 10.427 2.010 0.759 0.457 0.778 0.667 CB 1.321 10 residues pruned to eliminate duplicates Z: 29 33.487 2.277 0.743 0.480 0.893 0.607 CB 1.821 29 residues pruned to eliminate duplicates Z: 34 40.846 2.343 0.994 0.434 0.879 0.545 CB 1.853 34 residues pruned to eliminate duplicates Z: 45 68.063 2.568 1.006 0.581 0.909 0.727 CB 2.026 45 residues pruned to eliminate duplicates Z: 32 49.518 2.529 1.050 0.503 0.839 0.645 CB 2.039 32 residues pruned to eliminate duplicates Z: 41 50.094 2.452 0.884 0.524 0.875 0.625 CB 1.914 41 residues pruned to eliminate duplicates Z: 45 68.362 2.588 0.989 0.545 0.909 0.727 CB 2.107 45 residues pruned to eliminate duplicates Z: 17 42.658 2.628 1.241 0.445 0.938 0.688 CA 2.045 17 residues pruned to eliminate duplicates Z: 24 56.521 2.576 1.358 0.549 0.913 0.739 CB 2.025 24 residues pruned to eliminate duplicates Z: 20 35.581 2.444 1.189 0.461 0.842 0.526 CB 1.885 20 residues pruned to eliminate duplicates Z: 23 58.478 2.661 1.300 0.553 0.909 0.682 CB 2.127 23 residues pruned to eliminate duplicates Z: 25 53.329 2.586 1.157 0.501 0.917 0.708 CB 2.126 25 residues pruned to eliminate duplicates Z: 21 33.909 2.314 0.966 0.480 0.850 0.750 CB 2.000 21 residues pruned to eliminate duplicates Z: 39 59.659 2.562 1.051 0.507 0.895 0.632 CB 2.045 39 residues pruned to eliminate duplicates Z: 52 65.107 2.619 0.932 0.469 0.922 0.627 CB 2.017 52 residues pruned to eliminate duplicates Z: 25 44.380 2.501 1.212 0.484 0.833 0.625 CB 1.997 25 residues pruned to eliminate duplicates Z: 20 28.236 2.275 1.064 0.326 0.895 0.632 CA 1.866 20 residues pruned to eliminate duplicates Z: 24 53.017 2.613 1.160 0.548 0.913 0.696 CB 2.048 24 residues pruned to eliminate duplicates Z: 65 62.412 2.493 0.916 0.441 0.922 0.562 CB 1.884 65 residues pruned to eliminate duplicates Z: 24 38.053 2.430 1.102 0.414 0.870 0.609 CB 1.954 24 residues pruned to eliminate duplicates Z: 26 47.183 2.595 1.032 0.472 0.880 0.600 CB 2.093 26 residues pruned to eliminate duplicates Z: 25 52.091 2.597 1.191 0.533 0.875 0.708 CA 2.068 25 residues pruned to eliminate duplicates Z: 40 55.282 2.523 0.877 0.507 0.949 0.667 CB 1.958 40 residues pruned to eliminate duplicates Z: 24 44.076 2.528 1.205 0.495 0.870 0.652 CB 1.905 24 residues pruned to eliminate duplicates Z: 40 61.066 2.512 0.972 0.508 0.974 0.667 CA 2.009 40 residues pruned to eliminate duplicates Z: 62 71.524 2.588 1.000 0.475 0.934 0.541 CB 1.943 62 residues pruned to eliminate duplicates Z: 59 70.605 2.564 1.028 0.504 0.897 0.586 CB 1.980 59 residues pruned to eliminate duplicates Z: 41 58.318 2.553 1.003 0.470 0.925 0.650 CB 2.010 41 residues pruned to eliminate duplicates Z: 64 69.676 2.555 1.000 0.465 0.921 0.540 CB 1.934 64 residues pruned to eliminate duplicates Z: 65 61.594 2.516 0.895 0.455 0.922 0.516 CB 1.835 65 residues pruned to eliminate duplicates Z: 48 57.229 2.503 1.049 0.423 0.915 0.574 CB 1.928 48 residues pruned to eliminate duplicates Z: 41 62.310 2.522 1.041 0.480 0.950 0.650 CB 2.055 41 residues pruned to eliminate duplicates Z: 64 58.705 2.440 1.017 0.428 0.889 0.524 CB 1.822 64 residues pruned to eliminate duplicates Z: 41 57.243 2.532 0.941 0.485 0.925 0.550 CB 2.020 41 residues pruned to eliminate duplicates Z: 65 67.006 2.512 1.035 0.465 0.891 0.609 CB 1.907 65 residues pruned to eliminate duplicates Z: 35 45.266 2.535 0.804 0.443 0.941 0.588 CB 1.912 35 residues pruned to eliminate duplicates Z: 49 58.864 2.456 1.047 0.473 0.896 0.583 CB 1.939 49 residues pruned to eliminate duplicates Z: 52 66.954 2.607 0.989 0.474 0.922 0.627 CB 2.014 52 residues pruned to eliminate duplicates Z: 57 64.111 2.543 0.933 0.470 0.911 0.589 CB 1.972 57 residues pruned to eliminate duplicates Z: 20 30.791 2.395 0.868 0.408 0.895 0.421 CA 1.943 20 residues pruned to eliminate duplicates Z: 39 51.215 2.528 0.954 0.434 0.895 0.579 CB 2.012 39 residues pruned to eliminate duplicates Z: 59 58.945 2.489 0.903 0.444 0.897 0.500 CB 1.932 59 residues pruned to eliminate duplicates Z: 63 67.041 2.547 1.016 0.463 0.887 0.532 CB 1.941 63 residues pruned to eliminate duplicates Z: 65 67.351 2.531 1.001 0.461 0.906 0.484 CB 1.908 65 residues pruned to eliminate duplicates Z: 63 69.533 2.523 1.063 0.493 0.903 0.500 CB 1.891 63 residues pruned to eliminate duplicates Z: 50 50.257 2.385 0.988 0.417 0.898 0.449 CB 1.839 50 residues pruned to eliminate duplicates Z: 28 31.238 2.348 0.999 0.452 0.815 0.370 CB 1.651 28 residues pruned to eliminate duplicates Z: 25 34.134 2.465 0.948 0.445 0.875 0.417 CB 1.755 25 residues pruned to eliminate duplicates Z: 46 59.284 2.524 0.968 0.473 0.933 0.533 CB 1.958 46 residues pruned to eliminate duplicates Z: 66 62.037 2.491 0.987 0.459 0.877 0.523 CB 1.849 66 residues pruned to eliminate duplicates Z: 65 70.490 2.519 1.113 0.463 0.906 0.500 CB 1.898 65 residues pruned to eliminate duplicates Z: 54 74.773 2.632 1.044 0.507 0.943 0.604 CB 2.010 54 residues pruned to eliminate duplicates Z: 35 50.461 2.551 0.972 0.477 0.912 0.441 CB 1.932 35 residues pruned to eliminate duplicates Z: 64 69.464 2.547 1.048 0.480 0.905 0.540 CB 1.891 64 residues pruned to eliminate duplicates Z: 40 46.255 2.478 0.883 0.471 0.897 0.667 CB 1.822 40 residues pruned to eliminate duplicates Z: 71 73.250 2.546 0.960 0.479 0.929 0.643 CB 1.929 71 residues pruned to eliminate duplicates Z: 20 28.704 2.453 0.871 0.435 0.895 0.737 CB 1.715 20 residues pruned to eliminate duplicates Z: 20 28.911 2.406 0.747 0.431 0.947 0.842 CB 1.788 20 residues pruned to eliminate duplicates Z: 20 35.321 2.473 1.109 0.449 0.895 0.789 CB 1.830 20 residues pruned to eliminate duplicates Z: 27 41.670 2.471 1.011 0.491 0.923 0.731 CB 1.799 27 residues pruned to eliminate duplicates Z: 38 42.817 2.357 0.804 0.453 0.973 0.622 CB 1.786 38 residues pruned to eliminate duplicates Z: 19 29.958 2.468 0.920 0.448 0.889 0.722 CB 1.769 19 residues pruned to eliminate duplicates Z: 20 32.365 2.480 1.011 0.443 0.895 0.737 CB 1.765 20 residues pruned to eliminate duplicates Z: 28 42.040 2.467 1.029 0.471 0.926 0.741 CB 1.798 28 residues pruned to eliminate duplicates Z: 23 26.985 2.281 0.907 0.377 0.909 0.636 CB 1.660 23 residues pruned to eliminate duplicates Z: 26 29.937 2.348 1.022 0.431 0.840 0.640 CB 1.613 26 residues pruned to eliminate duplicates Z: 13 35.296 2.477 1.175 0.527 0.917 0.667 CA 2.010 13 residues pruned to eliminate duplicates Z: 30 33.305 2.254 0.929 0.403 0.897 0.621 CB 1.757 30 residues pruned to eliminate duplicates Z: 19 35.061 2.446 1.160 0.463 0.889 0.556 CB 1.827 19 residues pruned to eliminate duplicates Z: 15 19.233 2.314 0.888 0.440 0.786 0.571 CB 1.593 15 residues pruned to eliminate duplicates Z: 19 36.301 2.450 1.214 0.477 0.889 0.667 CB 1.818 19 residues pruned to eliminate duplicates Z: 24 46.547 2.536 1.029 0.537 0.957 0.696 CB 1.902 24 residues pruned to eliminate duplicates Z: 26 39.819 2.394 1.050 0.481 0.880 0.560 CB 1.880 26 residues pruned to eliminate duplicates Z: 24 46.600 2.525 0.988 0.550 0.957 0.696 CB 1.927 24 residues pruned to eliminate duplicates Z: 12 22.121 2.323 0.772 0.502 0.909 0.545 CB 1.779 12 residues pruned to eliminate duplicates Z: 25 33.965 2.449 0.929 0.403 0.917 0.667 CB 1.773 25 residues pruned to eliminate duplicates Z: 18 14.970 1.941 0.740 0.366 0.882 0.471 C 1.406 18 residues pruned to eliminate duplicates Z: 25 42.220 2.469 1.135 0.518 0.875 0.667 CB 1.835 25 residues pruned to eliminate duplicates Z: 21 26.735 2.223 0.725 0.408 1.000 0.600 CB 1.718 21 residues pruned to eliminate duplicates Z: 46 55.473 2.484 1.059 0.430 0.933 0.622 CB 1.863 46 residues pruned to eliminate duplicates Z: 39 36.088 2.305 0.910 0.382 0.895 0.579 CB 1.685 39 residues pruned to eliminate duplicates Z: 6 10.243 1.802 1.094 0.493 1.000 0.600 C 1.223 6 residues pruned to eliminate duplicates Z: 19 20.762 2.128 0.705 0.351 0.889 0.389 C 1.782 19 residues pruned to eliminate duplicates Z: 39 48.295 2.403 0.925 0.462 0.974 0.658 CB 1.809 39 residues pruned to eliminate duplicates Z: 23 25.439 2.069 0.776 0.450 0.955 0.636 C 1.627 23 residues pruned to eliminate duplicates Z: 39 47.701 2.403 0.929 0.452 0.974 0.737 CB 1.800 39 residues pruned to eliminate duplicates Z: 20 27.820 2.277 0.543 0.475 1.000 0.684 CB 1.862 20 residues pruned to eliminate duplicates Z: 38 43.224 2.354 0.873 0.438 0.946 0.568 CB 1.816 38 residues pruned to eliminate duplicates Z: 8 12.677 1.847 0.334 0.898 1.000 0.571 CB 1.391 8 residues pruned to eliminate duplicates Z: 18 23.988 2.146 0.821 0.370 0.941 0.412 CA 1.818 18 residues pruned to eliminate duplicates Z: 37 31.339 2.189 0.701 0.418 0.889 0.417 CB 1.719 40 residues pruned to eliminate duplicates Z: 6 6.543 1.777 0.257 0.494 1.000 0.400 C 1.318 6 residues pruned to eliminate duplicates Z: 55 47.969 2.330 0.773 0.428 0.981 0.537 CB 1.735 56 residues pruned to eliminate duplicates Z: 8 5.929 1.533 0.374 0.593 1.000 0.286 CA 0.974 8 residues pruned to eliminate duplicates Z: 19 16.284 2.059 0.405 0.497 0.833 0.444 CB 1.597 19 residues pruned to eliminate duplicates Z: 54 40.882 2.273 0.747 0.424 0.887 0.491 CB 1.726 54 residues pruned to eliminate duplicates Z: 18 19.055 2.081 0.454 0.562 0.882 0.471 CB 1.630 17 residues pruned to eliminate duplicates Z: 7 6.834 1.837 0.420 0.425 1.000 0.667 CB 1.156 7 residues pruned to eliminate duplicates Z: 19 20.695 2.060 0.475 0.529 1.000 0.667 CB 1.560 19 residues pruned to eliminate duplicates Z: 7 11.860 2.051 0.566 0.460 1.000 0.500 CA 1.570 7 residues pruned to eliminate duplicates Z: 20 16.584 1.976 0.536 0.523 0.842 0.579 CB 1.456 20 residues pruned to eliminate duplicates Z: 19 15.092 2.032 0.458 0.505 0.778 0.667 CB 1.536 19 residues pruned to eliminate duplicates Z: 18 18.337 2.088 0.408 0.542 0.882 0.412 CB 1.646 18 residues pruned to eliminate duplicates Z: 16 19.264 2.215 0.451 0.487 0.933 0.467 CB 1.680 16 residues pruned to eliminate duplicates Z: 18 18.033 2.073 0.423 0.499 0.941 0.588 CB 1.576 18 residues pruned to eliminate duplicates Z: 56 44.047 2.271 0.663 0.417 0.982 0.527 CB 1.747 56 residues pruned to eliminate duplicates Z: 19 21.242 2.057 0.518 0.514 1.000 0.611 CB 1.581 19 residues pruned to eliminate duplicates Z: 6 8.584 1.832 0.349 0.699 1.000 0.400 CA 1.296 6 residues pruned to eliminate duplicates Z: 7 8.875 1.636 0.346 0.782 1.000 0.833 CB 1.284 6 residues pruned to eliminate duplicates Z: 11 14.970 1.953 0.767 0.598 0.900 0.600 CA 1.388 8 residues pruned to eliminate duplicates 6 1.786 1.673 0.746 0.309 0.800 0.200 CB 0.423 ? 178 residues left after pruning, divided into chains as follows: A: 38 B: 129 C: 11 CC for partial structure against native data = 32.04 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.398, Connect. = 0.746 for dens.mod. cycle 1 = 0.300, Contrast = 0.454, Connect. = 0.773 for dens.mod. cycle 2 = 0.301, Contrast = 0.530, Connect. = 0.806 for dens.mod. cycle 3 = 0.300, Contrast = 0.535, Connect. = 0.811 for dens.mod. cycle 4 = 0.301, Contrast = 0.545, Connect. = 0.815 for dens.mod. cycle 5 = 0.300, Contrast = 0.552, Connect. = 0.818 for dens.mod. cycle 6 = 0.301, Contrast = 0.559, Connect. = 0.822 for dens.mod. cycle 7 = 0.301, Contrast = 0.564, Connect. = 0.824 for dens.mod. cycle 8 = 0.301, Contrast = 0.569, Connect. = 0.826 for dens.mod. cycle 9 = 0.301, Contrast = 0.573, Connect. = 0.827 for dens.mod. cycle 10 TimeTaking 92.27