++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:00:35 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./1zyb-2.1-parrot-noncs/1zyb-2.1-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1zyb-2.1-parrot-noncs/1zyb-2.1-parrot-noncs.ins Phases from ./1zyb-2.1-parrot-noncs/1zyb-2.1-parrot-noncs.phi Native data from ./1zyb-2.1-parrot-noncs/1zyb-2.1-parrot-noncs.hkl Listing output to ./1zyb-2.1-parrot-noncs/1zyb-2.1-parrot-noncs.lst Phases output to ./1zyb-2.1-parrot-noncs/1zyb-2.1-parrot-noncs.phs Poly-Ala trace output to ./1zyb-2.1-parrot-noncs/1zyb-2.1-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 65 2 2 Allowed origin shift code: 10 28226 Reflections read from file ./1zyb-2.1-parrot-noncs/1zyb-2.1-parrot-noncs.phi 28226 Reflections read from file ./1zyb-2.1-parrot-noncs/1zyb-2.1-parrot-noncs.hkl 28226 Unique data, highest resolution = 2.100 Angstroms Anisotropic scaling: intensities multiplied by -0.000103h^2 -0.000103k^2 +0.000185l^2 +0.000000kl +0.000000hl -0.000103hk 39 Reflections with d > 2.300 and 0 in range 2.300 > d > 2.100 added Density sharpening factor set to 0.60 Fourier grid = 256 x 256 x 15 0.000 <= z <= 0.083 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.713 = 0.258, Contrast = 0.154, Connect. = 0.598 for dens.mod. cycle 1 = 0.283, Contrast = 0.377, Connect. = 0.642 for dens.mod. cycle 2 = 0.300, Contrast = 0.639, Connect. = 0.731 for dens.mod. cycle 3 = 0.300, Contrast = 0.793, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.900, Connect. = 0.789 for dens.mod. cycle 5 = 0.300, Contrast = 0.964, Connect. = 0.801 for dens.mod. cycle 6 = 0.300, Contrast = 1.001, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 1.025, Connect. = 0.814 for dens.mod. cycle 8 = 0.300, Contrast = 1.040, Connect. = 0.818 for dens.mod. cycle 9 = 0.300, Contrast = 1.049, Connect. = 0.820 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1628 peaks > 0.5 sigma used to seed fragment search Space for about 526 unique residues taking solvent into account 296 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 44.507 2.289 1.266 0.881 1.000 0.857 CA 1.660 B: 26 52.407 2.252 1.275 0.885 0.920 0.760 CB 1.606 C: 15 33.808 2.300 0.820 0.907 1.000 0.929 CA 1.534 15 residues pruned to eliminate duplicates D: 15 44.776 2.346 1.428 0.885 0.929 0.500 CB 1.633 16 residues pruned to eliminate duplicates E: 11 30.697 2.363 0.679 0.928 1.000 1.000 CB 1.714 F: 17 21.548 2.075 0.739 0.626 0.875 0.688 CA 1.515 G: 25 26.153 2.145 1.054 0.414 0.875 0.542 CB 1.514 H: 16 36.089 2.261 1.185 0.862 0.867 0.600 CB 1.598 16 residues pruned to eliminate duplicates I: 76 56.665 2.144 1.162 0.514 0.893 0.653 CB 1.558 36 residues pruned to eliminate duplicates J: 14 35.667 2.319 1.041 0.888 1.000 0.923 CA 1.506 14 residues pruned to eliminate duplicates K: 18 23.260 2.060 0.762 0.628 0.941 0.765 CB 1.464 19 residues pruned to eliminate duplicates L: 13 29.959 2.245 0.988 0.902 1.000 0.833 CA 1.382 13 residues pruned to eliminate duplicates M: 15 35.501 2.341 0.815 0.864 1.000 0.714 CB 1.637 15 residues pruned to eliminate duplicates N: 43 38.456 2.119 1.182 0.478 0.905 0.690 CB 1.451 33 residues pruned to eliminate duplicates O: 27 55.832 2.196 1.304 0.879 0.962 0.769 CB 1.632 27 residues pruned to eliminate duplicates P: 24 55.403 2.248 1.417 0.927 0.913 0.739 CB 1.632 25 residues pruned to eliminate duplicates Q: 15 45.886 2.317 1.478 0.807 0.929 0.500 CA 1.760 15 residues pruned to eliminate duplicates R: 26 55.378 2.185 1.255 0.912 1.000 0.720 CB 1.592 27 residues pruned to eliminate duplicates S: 8 4.880 1.803 0.721 0.391 0.571 0.429 CB 1.168 T: 16 39.799 2.131 1.061 0.929 1.000 0.800 CA 1.637 U: 14 37.894 2.033 1.447 0.878 1.000 0.692 CB 1.533 15 residues pruned to eliminate duplicates V: 26 50.594 2.274 1.110 0.875 0.920 0.800 CB 1.668 25 residues pruned to eliminate duplicates W: 25 54.231 2.319 1.239 0.921 0.917 0.750 CB 1.637 25 residues pruned to eliminate duplicates X: 12 31.192 2.296 1.082 0.889 0.909 0.545 CA 1.558 12 residues pruned to eliminate duplicates Y: 13 31.100 2.190 0.905 0.913 1.000 0.667 CB 1.523 13 residues pruned to eliminate duplicates Z: 11 24.548 2.314 0.825 0.907 0.900 0.800 CB 1.452 11 residues pruned to eliminate duplicates Z: 10 11.216 2.001 0.377 0.551 1.000 0.556 CB 1.291 10 residues pruned to eliminate duplicates Z: 84 80.138 2.227 1.133 0.719 0.964 0.747 CB 1.576 54 residues pruned to eliminate duplicates Z: 12 37.133 2.321 1.062 0.902 1.000 0.727 CA 1.669 12 residues pruned to eliminate duplicates Z: 65 60.885 2.228 1.193 0.536 0.922 0.578 CB 1.632 64 residues pruned to eliminate duplicates Z: 16 49.489 2.160 1.804 0.889 1.000 0.600 CB 1.519 16 residues pruned to eliminate duplicates Z: 15 30.180 2.197 0.823 0.893 1.000 0.929 CA 1.445 15 residues pruned to eliminate duplicates Z: 61 52.678 2.151 1.061 0.552 0.900 0.600 CB 1.620 61 residues pruned to eliminate duplicates Z: 18 36.241 2.031 1.232 0.787 0.882 0.353 CB 1.708 18 residues pruned to eliminate duplicates Z: 13 29.174 2.259 0.880 0.933 1.000 0.917 CA 1.384 13 residues pruned to eliminate duplicates Z: 10 15.775 1.780 0.842 0.756 1.000 0.667 CA 1.277 11 residues pruned to eliminate duplicates Z: 15 10.095 1.846 0.891 0.433 0.714 0.571 CA 1.160 15 residues pruned to eliminate duplicates Z: 48 36.170 2.113 1.013 0.461 0.872 0.638 CB 1.479 48 residues pruned to eliminate duplicates Z: 26 57.185 2.265 1.162 0.902 1.000 0.880 CB 1.667 26 residues pruned to eliminate duplicates Z: 13 38.993 2.116 1.404 0.931 0.917 0.667 CB 1.686 13 residues pruned to eliminate duplicates Z: 52 51.337 2.159 1.235 0.612 0.941 0.569 CB 1.423 34 residues pruned to eliminate duplicates Z: 25 61.259 2.333 1.329 0.928 0.958 0.875 CB 1.682 25 residues pruned to eliminate duplicates Z: 14 25.654 1.956 0.959 0.878 0.923 0.846 CA 1.460 14 residues pruned to eliminate duplicates Z: 14 36.416 2.099 1.262 0.845 0.923 0.538 CB 1.713 14 residues pruned to eliminate duplicates Z: 14 34.017 2.002 1.106 0.884 1.000 0.692 CA 1.616 14 residues pruned to eliminate duplicates Z: 42 38.656 2.145 0.960 0.458 0.976 0.732 CB 1.537 42 residues pruned to eliminate duplicates Z: 52 70.718 2.300 1.235 0.738 0.922 0.765 CB 1.688 52 residues pruned to eliminate duplicates Z: 17 30.389 2.024 1.088 0.923 1.000 0.875 CA 1.263 17 residues pruned to eliminate duplicates Z: 23 62.124 2.335 1.319 0.957 1.000 0.909 CB 1.679 23 residues pruned to eliminate duplicates Z: 26 38.851 2.218 0.713 0.914 0.960 0.800 CA 1.507 26 residues pruned to eliminate duplicates Z: 26 50.957 2.200 1.188 0.895 0.960 0.760 CB 1.580 26 residues pruned to eliminate duplicates Z: 16 36.371 2.110 1.074 0.923 1.000 0.933 CA 1.508 16 residues pruned to eliminate duplicates Z: 25 47.953 2.268 0.909 0.897 1.000 0.875 CA 1.619 25 residues pruned to eliminate duplicates Z: 8 18.162 1.964 1.074 0.804 0.857 0.571 CB 1.508 8 residues pruned to eliminate duplicates Z: 15 41.775 2.330 1.451 0.921 1.000 0.643 CB 1.375 15 residues pruned to eliminate duplicates Z: 115 79.657 2.169 1.093 0.636 0.956 0.649 CB 1.513 119 residues pruned to eliminate duplicates Z: 26 43.444 2.211 0.859 0.879 0.960 0.800 CA 1.597 26 residues pruned to eliminate duplicates Z: 8 16.758 2.069 0.897 0.849 0.857 0.857 CA 1.395 Z: 14 35.917 2.206 1.037 0.939 1.000 1.000 CB 1.541 14 residues pruned to eliminate duplicates Z: 17 11.117 1.794 0.667 0.413 0.812 0.562 CB 1.252 17 residues pruned to eliminate duplicates Z: 16 42.699 2.181 1.182 0.918 1.000 0.533 CB 1.634 16 residues pruned to eliminate duplicates Z: 88 65.008 2.185 1.079 0.578 0.908 0.667 CB 1.567 88 residues pruned to eliminate duplicates Z: 7 5.392 1.611 0.133 0.752 1.000 0.833 CA 0.964 7 residues pruned to eliminate duplicates Z: 23 60.017 2.340 1.415 0.959 0.909 0.682 CB 1.708 23 residues pruned to eliminate duplicates Z: 48 39.246 2.123 0.923 0.505 0.915 0.723 CB 1.525 48 residues pruned to eliminate duplicates Z: 16 35.126 2.160 1.012 0.918 1.000 0.867 CA 1.471 16 residues pruned to eliminate duplicates Z: 32 17.431 1.962 0.856 0.234 0.839 0.452 CB 1.396 32 residues pruned to eliminate duplicates Z: 27 50.852 2.197 1.187 0.867 0.962 0.769 CB 1.579 27 residues pruned to eliminate duplicates Z: 22 28.136 2.095 1.063 0.556 0.857 0.619 CB 1.569 22 residues pruned to eliminate duplicates Z: 7 5.341 1.771 0.585 0.396 0.667 0.667 CB 1.300 Z: 16 44.355 2.250 1.556 0.857 0.933 0.533 CB 1.573 16 residues pruned to eliminate duplicates Z: 18 36.606 2.037 1.116 0.778 0.941 0.706 CA 1.713 18 residues pruned to eliminate duplicates Z: 15 41.634 2.233 1.189 0.936 1.000 0.857 CB 1.585 15 residues pruned to eliminate duplicates Z: 7 8.628 1.608 0.654 0.751 0.833 0.167 C 1.269 7 residues pruned to eliminate duplicates Z: 26 43.091 2.226 0.909 0.902 0.960 0.920 CA 1.507 26 residues pruned to eliminate duplicates Z: 10 15.151 1.998 0.630 0.800 0.778 0.556 CB 1.535 22 residues pruned to eliminate duplicates Z: 7 7.845 2.104 0.967 0.281 0.667 0.500 CA 1.487 Z: 13 30.225 2.231 0.836 0.878 1.000 0.750 CB 1.545 13 residues pruned to eliminate duplicates Z: 55 56.460 2.204 1.202 0.602 0.926 0.593 CB 1.551 55 residues pruned to eliminate duplicates Z: 27 16.129 1.986 0.891 0.279 0.769 0.577 CB 1.406 8 residues pruned to eliminate duplicates Z: 16 36.959 2.145 0.942 0.932 1.000 0.867 CA 1.599 16 residues pruned to eliminate duplicates Z: 16 36.519 2.126 1.203 0.925 1.000 0.867 CA 1.413 16 residues pruned to eliminate duplicates Z: 54 44.721 2.110 1.110 0.600 0.943 0.585 CB 1.330 54 residues pruned to eliminate duplicates Z: 76 67.437 2.216 1.131 0.567 0.947 0.707 CB 1.632 76 residues pruned to eliminate duplicates Z: 21 16.867 1.978 0.939 0.385 0.950 0.450 CB 1.170 21 residues pruned to eliminate duplicates Z: 56 55.331 2.200 1.125 0.579 0.927 0.673 CB 1.595 56 residues pruned to eliminate duplicates Z: 55 56.951 2.221 1.084 0.550 0.944 0.630 CB 1.688 55 residues pruned to eliminate duplicates Z: 14 31.012 2.049 1.167 0.817 0.923 0.538 N 1.593 14 residues pruned to eliminate duplicates Z: 16 30.871 2.096 0.828 0.898 1.000 0.867 CA 1.487 16 residues pruned to eliminate duplicates Z: 76 44.784 2.105 1.077 0.481 0.853 0.613 CB 1.414 76 residues pruned to eliminate duplicates Z: 6 3.669 1.417 0.517 0.494 0.800 0.600 N 0.960 Z: 33 31.948 1.967 1.086 0.589 0.906 0.656 CB 1.395 33 residues pruned to eliminate duplicates Z: 13 34.891 2.266 0.916 0.938 1.000 0.917 CB 1.614 13 residues pruned to eliminate duplicates Z: 72 63.207 2.227 1.069 0.570 0.958 0.690 CB 1.590 72 residues pruned to eliminate duplicates Z: 25 46.602 2.279 1.007 0.912 0.917 0.833 CB 1.606 25 residues pruned to eliminate duplicates Z: 11 14.308 1.757 0.939 0.781 0.800 0.500 CB 1.296 11 residues pruned to eliminate duplicates Z: 25 52.093 2.302 0.943 0.925 1.000 0.833 CA 1.668 25 residues pruned to eliminate duplicates Z: 14 15.521 2.024 0.887 0.370 0.923 0.846 CB 1.403 14 residues pruned to eliminate duplicates Z: 21 10.829 1.865 0.734 0.357 0.850 0.550 CB 1.028 21 residues pruned to eliminate duplicates Z: 47 34.680 2.068 0.919 0.461 0.935 0.652 CB 1.434 47 residues pruned to eliminate duplicates Z: 12 19.586 1.931 0.993 0.871 0.909 0.545 N 1.231 12 residues pruned to eliminate duplicates Z: 11 21.559 1.938 0.900 0.852 0.900 0.700 CB 1.521 11 residues pruned to eliminate duplicates Z: 8 8.464 1.885 0.312 0.596 1.000 0.429 CB 1.181 8 residues pruned to eliminate duplicates Z: 12 33.651 2.306 1.049 0.925 1.000 0.909 CA 1.507 12 residues pruned to eliminate duplicates Z: 60 35.395 2.076 0.946 0.446 0.847 0.644 CB 1.423 86 residues pruned to eliminate duplicates Z: 12 37.136 2.345 1.035 0.934 1.000 0.909 CA 1.637 12 residues pruned to eliminate duplicates Z: 9 3.139 1.565 0.455 0.202 0.625 0.375 CB 1.110 9 residues pruned to eliminate duplicates Z: 26 59.816 2.274 1.314 0.893 1.000 0.760 CA 1.633 26 residues pruned to eliminate duplicates Z: 14 31.762 2.043 0.968 0.894 1.000 0.923 CA 1.572 14 residues pruned to eliminate duplicates Z: 103 80.580 2.201 1.134 0.686 0.951 0.735 CB 1.506 103 residues pruned to eliminate duplicates Z: 28 43.764 2.097 1.094 0.863 0.963 0.815 CA 1.461 28 residues pruned to eliminate duplicates Z: 53 59.681 2.213 1.113 0.606 0.942 0.692 CB 1.698 53 residues pruned to eliminate duplicates Z: 13 11.348 1.864 1.070 0.380 0.750 0.500 CB 1.287 Z: 40 37.366 2.191 1.119 0.472 0.872 0.667 CB 1.521 40 residues pruned to eliminate duplicates Z: 12 12.961 1.743 0.390 0.792 0.909 0.545 CB 1.374 12 residues pruned to eliminate duplicates Z: 24 51.013 2.305 1.047 0.940 0.957 0.783 CB 1.637 24 residues pruned to eliminate duplicates Z: 76 62.662 2.191 1.195 0.552 0.920 0.667 CB 1.554 76 residues pruned to eliminate duplicates Z: 25 27.064 2.128 1.134 0.436 0.875 0.583 CB 1.486 25 residues pruned to eliminate duplicates Z: 50 43.929 2.176 1.106 0.491 0.898 0.653 CB 1.539 50 residues pruned to eliminate duplicates Z: 9 16.457 2.222 0.579 0.892 1.000 0.750 CB 1.191 9 residues pruned to eliminate duplicates Z: 6 15.670 1.970 0.720 0.795 1.000 0.800 N 1.597 Z: 6 6.694 1.942 0.402 0.673 1.000 0.600 CB 0.937 6 residues pruned to eliminate duplicates Z: 29 25.399 2.092 0.957 0.408 0.893 0.607 CB 1.445 8 residues pruned to eliminate duplicates Z: 61 43.843 2.148 1.033 0.536 0.867 0.583 CB 1.443 61 residues pruned to eliminate duplicates Z: 27 42.468 2.103 1.061 0.887 0.962 0.692 CB 1.441 27 residues pruned to eliminate duplicates Z: 16 25.720 1.797 1.321 0.805 0.800 0.267 CA 1.525 16 residues pruned to eliminate duplicates Z: 16 38.025 2.146 1.309 0.904 0.933 0.800 CA 1.512 16 residues pruned to eliminate duplicates Z: 75 53.359 2.115 1.096 0.535 0.892 0.676 CB 1.516 75 residues pruned to eliminate duplicates Z: 36 34.346 2.061 1.083 0.627 0.886 0.571 CB 1.355 36 residues pruned to eliminate duplicates Z: 15 42.052 2.238 1.169 0.920 1.000 0.857 CA 1.631 15 residues pruned to eliminate duplicates Z: 16 34.594 2.135 1.185 0.925 0.933 0.867 CA 1.440 16 residues pruned to eliminate duplicates Z: 14 32.603 2.041 1.082 0.895 0.923 0.769 CA 1.652 14 residues pruned to eliminate duplicates Z: 7 10.018 1.738 0.499 0.851 1.000 0.333 CA 1.162 7 residues pruned to eliminate duplicates Z: 10 15.713 2.063 0.667 0.833 1.000 0.889 CB 1.142 10 residues pruned to eliminate duplicates Z: 79 53.774 2.178 1.054 0.508 0.885 0.564 CB 1.527 79 residues pruned to eliminate duplicates Z: 15 24.487 2.096 1.018 0.605 0.929 0.643 CA 1.507 15 residues pruned to eliminate duplicates Z: 53 62.681 2.273 1.143 0.697 0.923 0.769 CB 1.615 53 residues pruned to eliminate duplicates Z: 13 20.534 2.041 1.093 0.579 0.833 0.583 CA 1.543 13 residues pruned to eliminate duplicates Z: 8 18.188 2.206 0.798 0.848 1.000 1.000 CB 1.285 8 residues pruned to eliminate duplicates Z: 43 40.642 2.126 1.077 0.468 0.929 0.690 CB 1.580 43 residues pruned to eliminate duplicates Z: 14 25.520 2.016 0.656 0.855 1.000 0.769 CA 1.564 14 residues pruned to eliminate duplicates Z: 13 7.705 1.715 0.267 0.522 0.833 0.583 CB 1.202 Z: 15 46.584 2.162 1.576 0.934 1.000 0.571 CB 1.559 15 residues pruned to eliminate duplicates 6 1.255 1.266 0.448 0.300 0.400 0.400 N 0.957 ? Z: 12 36.815 2.319 1.034 0.937 1.000 0.818 CA 1.638 12 residues pruned to eliminate duplicates Z: 9 9.619 1.837 0.803 0.555 0.875 0.750 CB 1.112 9 residues pruned to eliminate duplicates Z: 9 21.767 2.196 1.021 0.901 1.000 1.000 CB 1.238 9 residues pruned to eliminate duplicates Z: 16 42.825 2.189 1.344 0.941 1.000 0.733 CA 1.495 16 residues pruned to eliminate duplicates Z: 56 62.255 2.223 1.016 0.682 0.945 0.745 CB 1.676 56 residues pruned to eliminate duplicates Z: 65 65.644 2.252 1.079 0.675 0.922 0.734 CA 1.618 65 residues pruned to eliminate duplicates Z: 31 26.087 2.087 0.850 0.456 0.933 0.533 CB 1.383 31 residues pruned to eliminate duplicates Z: 6 11.261 1.976 0.793 0.624 1.000 0.400 CB 1.265 Z: 11 9.918 1.957 0.536 0.614 0.900 0.600 CA 1.040 11 residues pruned to eliminate duplicates Z: 7 21.309 2.197 0.865 0.883 1.000 0.333 CB 1.535 7 residues pruned to eliminate duplicates Z: 70 50.673 2.129 1.007 0.546 0.913 0.652 CB 1.495 70 residues pruned to eliminate duplicates Z: 20 17.573 1.919 0.688 0.486 0.947 0.579 CB 1.332 20 residues pruned to eliminate duplicates Z: 19 16.162 1.971 0.753 0.472 0.944 0.667 CB 1.202 19 residues pruned to eliminate duplicates Z: 18 25.962 2.105 1.110 0.572 0.882 0.765 CB 1.499 18 residues pruned to eliminate duplicates Z: 85 57.115 2.135 1.024 0.532 0.869 0.607 CB 1.608 85 residues pruned to eliminate duplicates Z: 6 9.014 1.907 0.778 0.667 0.800 0.800 CB 1.274 6 residues pruned to eliminate duplicates Z: 10 20.024 2.071 1.078 0.791 1.000 0.889 CB 1.202 10 residues pruned to eliminate duplicates Z: 26 58.556 2.214 1.261 0.924 1.000 0.840 CA 1.643 26 residues pruned to eliminate duplicates Z: 24 56.310 2.264 1.199 0.942 1.000 0.957 CA 1.635 24 residues pruned to eliminate duplicates Z: 7 10.732 1.891 0.436 0.902 1.000 0.667 CA 1.152 7 residues pruned to eliminate duplicates Z: 12 33.970 2.321 0.998 0.903 1.000 0.727 CA 1.574 12 residues pruned to eliminate duplicates Z: 34 21.235 1.988 0.988 0.360 0.848 0.515 CB 1.282 34 residues pruned to eliminate duplicates Z: 53 41.935 2.074 0.919 0.598 0.962 0.635 CB 1.384 53 residues pruned to eliminate duplicates Z: 15 5.376 1.577 0.769 0.387 0.500 0.357 N 1.161 Z: 6 3.963 1.740 0.846 0.372 0.600 0.600 CA 1.055 Z: 11 15.986 1.944 0.623 0.876 0.800 0.400 CB 1.456 11 residues pruned to eliminate duplicates Z: 8 6.399 1.886 0.953 0.485 0.571 0.286 CB 1.166 Z: 9 12.017 2.022 0.511 0.862 0.875 0.875 CB 1.167 9 residues pruned to eliminate duplicates Z: 14 21.409 2.120 0.585 0.912 1.000 1.000 CB 1.252 14 residues pruned to eliminate duplicates Z: 7 13.685 1.806 0.778 0.858 1.000 0.667 CB 1.282 7 residues pruned to eliminate duplicates Z: 16 39.884 2.134 1.505 0.876 0.933 0.533 CA 1.499 16 residues pruned to eliminate duplicates Z: 6 2.893 1.729 0.154 0.306 0.600 0.400 CB 1.341 Z: 12 19.146 1.989 1.178 0.584 0.818 0.636 CB 1.503 12 residues pruned to eliminate duplicates Z: 6 2.002 1.668 0.557 0.480 0.600 0.600 CB 0.587 6 residues pruned to eliminate duplicates Z: 12 8.812 1.673 0.677 0.384 1.000 0.364 CA 1.072 12 residues pruned to eliminate duplicates Z: 16 46.418 2.169 1.490 0.937 1.000 0.800 CA 1.545 16 residues pruned to eliminate duplicates Z: 24 55.147 2.267 1.162 0.910 1.000 0.870 CB 1.665 24 residues pruned to eliminate duplicates Z: 6 5.961 1.732 0.652 0.501 0.800 0.400 CB 1.163 Z: 11 27.575 2.241 0.997 0.851 1.000 0.600 CB 1.443 11 residues pruned to eliminate duplicates Z: 25 35.723 2.069 0.920 0.670 1.000 0.625 CB 1.569 25 residues pruned to eliminate duplicates Z: 9 6.823 1.657 0.562 0.521 0.750 0.625 CB 1.217 6 residues pruned to eliminate duplicates Z: 52 44.038 2.145 1.198 0.488 0.902 0.686 CB 1.468 52 residues pruned to eliminate duplicates Z: 9 5.575 1.624 0.506 0.526 0.625 0.500 CB 1.258 Z: 7 9.792 1.840 0.338 0.883 1.000 0.833 CA 1.174 20 residues pruned to eliminate duplicates Z: 15 46.389 2.343 1.442 0.919 1.000 0.571 CB 1.527 15 residues pruned to eliminate duplicates Z: 14 14.712 2.020 1.002 0.241 0.923 0.538 CA 1.475 15 residues pruned to eliminate duplicates Z: 12 3.986 1.725 0.204 0.398 0.727 0.455 CB 0.886 Z: 17 20.724 1.988 0.958 0.736 0.750 0.562 CB 1.436 17 residues pruned to eliminate duplicates Z: 63 52.233 2.196 1.036 0.542 0.903 0.597 CB 1.576 63 residues pruned to eliminate duplicates Z: 9 12.022 1.821 1.160 0.746 1.000 0.625 CB 0.867 9 residues pruned to eliminate duplicates Z: 23 34.920 2.136 1.019 0.619 1.000 0.636 CB 1.543 23 residues pruned to eliminate duplicates Z: 7 6.142 1.669 0.605 0.686 0.833 0.667 CB 0.947 6 residues pruned to eliminate duplicates Z: 53 49.016 2.194 1.129 0.523 0.904 0.750 CB 1.575 53 residues pruned to eliminate duplicates Z: 50 28.903 2.061 0.858 0.439 0.857 0.673 CB 1.339 50 residues pruned to eliminate duplicates Z: 32 13.191 1.926 0.720 0.234 0.806 0.355 CB 1.208 29 residues pruned to eliminate duplicates Z: 16 44.135 2.142 1.411 0.943 1.000 0.667 CA 1.529 16 residues pruned to eliminate duplicates Z: 18 24.595 2.061 0.728 0.795 0.882 0.824 CA 1.465 18 residues pruned to eliminate duplicates Z: 12 12.080 1.912 0.520 0.809 0.727 0.545 CB 1.316 12 residues pruned to eliminate duplicates Z: 20 20.198 2.010 0.821 0.445 0.947 0.632 CB 1.413 20 residues pruned to eliminate duplicates 6 1.916 1.263 0.048 0.395 0.800 0.400 CA 0.904 ? Z: 44 64.748 2.218 1.190 0.790 0.953 0.721 CB 1.652 44 residues pruned to eliminate duplicates Z: 64 63.736 2.226 1.161 0.567 0.952 0.619 CB 1.642 64 residues pruned to eliminate duplicates Z: 44 34.175 2.140 0.911 0.507 0.884 0.674 CB 1.432 44 residues pruned to eliminate duplicates Z: 9 2.765 1.637 0.032 0.427 0.750 0.500 CB 0.832 Z: 34 28.164 2.100 1.029 0.461 0.879 0.606 CB 1.362 34 residues pruned to eliminate duplicates Z: 6 5.729 1.869 -0.236 0.823 1.000 0.800 CB 1.355 7 residues pruned to eliminate duplicates Z: 6 13.919 2.106 0.784 0.777 1.000 1.000 CA 1.298 Z: 20 6.106 1.549 0.780 0.277 0.684 0.316 CB 0.956 8 residues pruned to eliminate duplicates Z: 20 14.493 2.069 0.806 0.264 0.947 0.421 CB 1.230 20 residues pruned to eliminate duplicates Z: 8 5.854 1.494 0.534 0.779 1.000 0.714 CB 0.755 8 residues pruned to eliminate duplicates Z: 8 16.939 2.047 1.069 0.839 0.857 0.286 CB 1.317 8 residues pruned to eliminate duplicates Z: 24 7.883 1.893 0.262 0.283 0.739 0.478 CB 1.189 24 residues pruned to eliminate duplicates Z: 6 2.714 1.639 0.193 0.486 0.800 0.600 CB 0.787 Z: 23 21.188 2.041 0.979 0.428 0.864 0.591 CB 1.396 23 residues pruned to eliminate duplicates Z: 8 3.601 1.440 0.398 0.345 0.714 0.429 O 1.120 Z: 31 15.821 1.911 0.680 0.342 0.900 0.567 CB 1.187 31 residues pruned to eliminate duplicates 224 residues left after pruning, divided into chains as follows: A: 60 B: 21 C: 143 CC for partial structure against native data = 41.74 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.718, Connect. = 0.777 for dens.mod. cycle 1 = 0.300, Contrast = 0.839, Connect. = 0.805 for dens.mod. cycle 2 = 0.300, Contrast = 1.017, Connect. = 0.827 for dens.mod. cycle 3 = 0.300, Contrast = 1.046, Connect. = 0.828 for dens.mod. cycle 4 = 0.300, Contrast = 1.072, Connect. = 0.828 for dens.mod. cycle 5 = 0.300, Contrast = 1.079, Connect. = 0.829 for dens.mod. cycle 6 = 0.300, Contrast = 1.088, Connect. = 0.830 for dens.mod. cycle 7 = 0.300, Contrast = 1.087, Connect. = 0.830 for dens.mod. cycle 8 = 0.300, Contrast = 1.090, Connect. = 0.831 for dens.mod. cycle 9 = 0.300, Contrast = 1.088, Connect. = 0.831 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1485 peaks > 0.5 sigma used to seed fragment search Space for about 526 unique residues taking solvent into account 281 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 38.350 2.319 1.120 0.851 0.933 0.800 CA 1.598 B: 10 24.565 2.244 0.871 0.853 1.000 1.000 CB 1.442 C: 15 45.878 2.460 1.113 0.929 1.000 0.929 CA 1.650 16 residues pruned to eliminate duplicates D: 14 32.524 2.375 0.719 0.896 1.000 0.923 CA 1.584 E: 16 28.437 2.224 0.940 0.688 0.933 0.733 CB 1.534 F: 15 29.801 2.248 0.822 0.874 1.000 0.714 CA 1.415 14 residues pruned to eliminate duplicates G: 26 65.353 2.359 1.265 0.923 0.960 0.640 CA 1.790 H: 16 41.494 2.282 1.119 0.896 1.000 0.800 CA 1.588 16 residues pruned to eliminate duplicates I: 16 42.893 2.402 1.283 0.826 0.867 0.667 CB 1.757 15 residues pruned to eliminate duplicates J: 15 49.241 2.435 1.394 0.864 0.929 0.571 CB 1.782 16 residues pruned to eliminate duplicates K: 16 49.604 2.385 1.469 0.863 0.933 0.667 CB 1.709 15 residues pruned to eliminate duplicates L: 116 99.975 2.326 1.176 0.678 0.957 0.626 CB 1.635 67 residues pruned to eliminate duplicates M: 16 34.778 2.333 0.947 0.831 0.867 0.733 CA 1.713 16 residues pruned to eliminate duplicates N: 27 56.957 2.241 1.155 0.889 1.000 0.654 CB 1.665 27 residues pruned to eliminate duplicates O: 16 29.846 2.159 0.793 0.798 0.867 0.733 CA 1.770 P: 11 15.783 2.132 0.366 0.634 1.000 0.900 CB 1.511 11 residues pruned to eliminate duplicates Q: 26 55.720 2.359 0.967 0.891 0.960 0.840 CA 1.799 26 residues pruned to eliminate duplicates R: 10 14.932 2.077 0.974 0.516 0.778 0.667 CA 1.536 9 residues pruned to eliminate duplicates S: 16 39.553 2.229 1.021 0.887 1.000 0.800 CA 1.634 16 residues pruned to eliminate duplicates T: 15 43.722 2.466 1.125 0.877 0.929 0.571 CA 1.743 15 residues pruned to eliminate duplicates U: 14 31.644 2.206 0.925 0.837 0.923 0.538 CA 1.675 16 residues pruned to eliminate duplicates V: 14 33.483 2.224 0.992 0.828 0.846 0.462 N 1.865 14 residues pruned to eliminate duplicates W: 26 58.133 2.419 0.973 0.908 1.000 0.840 CA 1.730 26 residues pruned to eliminate duplicates X: 14 38.829 2.350 1.049 0.927 1.000 0.692 CA 1.567 14 residues pruned to eliminate duplicates Y: 9 7.995 1.853 0.964 0.378 0.750 0.500 CB 1.179 Z: 26 63.477 2.365 1.375 0.892 0.960 0.720 CA 1.691 26 residues pruned to eliminate duplicates Z: 46 40.238 2.193 0.923 0.478 0.933 0.556 CB 1.558 Z: 27 58.123 2.272 1.250 0.879 0.962 0.692 CB 1.682 27 residues pruned to eliminate duplicates Z: 27 54.335 2.278 1.080 0.912 1.000 0.885 CA 1.593 27 residues pruned to eliminate duplicates Z: 27 51.715 2.270 1.076 0.911 0.962 0.769 CA 1.587 27 residues pruned to eliminate duplicates Z: 15 30.046 2.212 1.072 0.850 0.929 0.857 CA 1.398 15 residues pruned to eliminate duplicates Z: 17 36.560 2.180 1.037 0.932 1.000 0.938 CA 1.437 17 residues pruned to eliminate duplicates Z: 16 43.405 2.258 1.185 0.918 1.000 0.867 CB 1.602 16 residues pruned to eliminate duplicates Z: 12 12.133 1.749 0.489 0.688 1.000 0.727 CA 1.183 12 residues pruned to eliminate duplicates Z: 17 33.440 2.116 1.150 0.863 0.812 0.312 CB 1.660 13 residues pruned to eliminate duplicates Z: 16 47.387 2.262 1.237 0.931 1.000 0.733 CB 1.689 16 residues pruned to eliminate duplicates Z: 12 22.864 2.412 0.454 0.895 0.909 0.909 CA 1.551 12 residues pruned to eliminate duplicates Z: 13 26.247 2.125 0.579 0.885 1.000 0.833 CA 1.630 13 residues pruned to eliminate duplicates Z: 10 28.880 2.225 1.073 0.827 1.000 0.778 CB 1.573 10 residues pruned to eliminate duplicates Z: 26 62.068 2.417 1.239 0.867 0.960 0.720 CB 1.747 26 residues pruned to eliminate duplicates Z: 26 53.963 2.401 1.072 0.894 0.960 0.840 CA 1.622 26 residues pruned to eliminate duplicates Z: 16 47.667 2.304 1.397 0.895 0.933 0.533 CB 1.711 16 residues pruned to eliminate duplicates Z: 15 30.246 2.259 0.768 0.865 0.929 0.857 CA 1.597 15 residues pruned to eliminate duplicates Z: 43 42.350 2.267 1.063 0.462 0.905 0.690 CB 1.605 42 residues pruned to eliminate duplicates Z: 20 30.961 2.189 0.918 0.733 0.737 0.316 CA 1.862 19 residues pruned to eliminate duplicates Z: 15 7.891 1.972 0.370 0.422 0.929 0.571 CB 0.912 Z: 15 27.355 2.216 0.627 0.897 1.000 0.929 CA 1.452 15 residues pruned to eliminate duplicates Z: 13 43.391 2.265 1.216 0.833 1.000 0.667 N 1.872 13 residues pruned to eliminate duplicates Z: 18 42.413 2.259 0.997 0.818 1.000 0.647 CA 1.730 18 residues pruned to eliminate duplicates Z: 26 61.223 2.414 1.148 0.893 1.000 0.760 CA 1.696 26 residues pruned to eliminate duplicates Z: 16 31.851 2.115 0.902 0.772 0.933 0.667 CB 1.721 16 residues pruned to eliminate duplicates Z: 14 17.895 1.856 0.639 0.747 1.000 0.692 CA 1.308 14 residues pruned to eliminate duplicates Z: 27 48.764 2.265 0.996 0.886 0.962 0.885 CA 1.587 27 residues pruned to eliminate duplicates Z: 48 52.033 2.251 1.258 0.603 0.915 0.596 CB 1.479 48 residues pruned to eliminate duplicates Z: 15 49.891 2.378 1.266 0.935 1.000 0.857 CA 1.725 15 residues pruned to eliminate duplicates Z: 17 35.463 2.133 1.120 0.850 0.812 0.375 CA 1.787 17 residues pruned to eliminate duplicates Z: 14 61.575 2.497 1.466 0.936 1.000 0.923 CB 1.932 14 residues pruned to eliminate duplicates Z: 16 45.970 2.331 1.407 0.872 0.933 0.667 CA 1.652 16 residues pruned to eliminate duplicates Z: 26 65.126 2.406 1.233 0.888 1.000 0.840 CA 1.747 26 residues pruned to eliminate duplicates Z: 67 71.203 2.354 1.130 0.557 0.924 0.727 CB 1.790 58 residues pruned to eliminate duplicates Z: 26 62.967 2.394 1.176 0.899 0.960 0.720 CA 1.799 26 residues pruned to eliminate duplicates Z: 33 30.453 2.219 1.007 0.430 0.875 0.625 CB 1.487 33 residues pruned to eliminate duplicates Z: 26 58.499 2.376 0.993 0.907 1.000 0.800 CA 1.756 26 residues pruned to eliminate duplicates Z: 43 45.874 2.281 1.111 0.505 0.905 0.667 CB 1.617 43 residues pruned to eliminate duplicates Z: 52 48.827 2.218 0.976 0.618 0.961 0.667 CB 1.453 52 residues pruned to eliminate duplicates Z: 17 36.962 2.149 1.160 0.901 1.000 0.875 CA 1.421 17 residues pruned to eliminate duplicates Z: 17 43.063 2.211 1.254 0.947 1.000 0.938 CA 1.494 17 residues pruned to eliminate duplicates Z: 17 41.620 2.205 1.226 0.925 1.000 0.750 CA 1.487 17 residues pruned to eliminate duplicates Z: 25 51.971 2.415 0.935 0.914 0.958 0.833 CA 1.675 25 residues pruned to eliminate duplicates Z: 13 21.813 1.906 0.645 0.834 1.000 0.750 CB 1.506 13 residues pruned to eliminate duplicates Z: 16 45.201 2.309 1.267 0.882 1.000 0.733 CA 1.614 16 residues pruned to eliminate duplicates Z: 25 60.346 2.446 1.088 0.923 0.958 0.917 CA 1.769 25 residues pruned to eliminate duplicates Z: 8 11.086 1.912 0.530 0.747 0.857 0.571 CA 1.340 8 residues pruned to eliminate duplicates Z: 26 20.385 2.197 0.910 0.409 0.680 0.440 CB 1.571 Z: 17 32.574 2.140 0.847 0.914 1.000 0.812 CA 1.457 17 residues pruned to eliminate duplicates Z: 44 40.257 2.245 1.029 0.475 0.907 0.698 CB 1.525 44 residues pruned to eliminate duplicates Z: 9 20.116 2.303 0.489 0.781 1.000 0.750 CA 1.619 9 residues pruned to eliminate duplicates Z: 27 53.810 2.254 1.183 0.891 0.962 0.692 CB 1.603 27 residues pruned to eliminate duplicates Z: 23 23.667 2.052 0.854 0.433 0.909 0.682 CA 1.563 23 residues pruned to eliminate duplicates Z: 8 11.428 1.837 0.454 0.793 0.857 0.429 CA 1.460 8 residues pruned to eliminate duplicates Z: 31 28.973 2.117 0.983 0.501 0.833 0.567 CB 1.511 31 residues pruned to eliminate duplicates Z: 88 78.286 2.342 1.076 0.586 0.920 0.667 CB 1.728 90 residues pruned to eliminate duplicates Z: 73 52.813 2.247 1.005 0.502 0.833 0.583 CB 1.655 48 residues pruned to eliminate duplicates Z: 8 10.751 1.965 0.954 0.478 0.857 0.571 CB 1.263 8 residues pruned to eliminate duplicates Z: 9 19.119 2.036 0.902 0.802 0.875 0.875 N 1.532 Z: 27 57.929 2.282 1.276 0.898 0.962 0.846 CA 1.627 27 residues pruned to eliminate duplicates Z: 59 84.834 2.426 1.121 0.762 0.966 0.828 CA 1.777 59 residues pruned to eliminate duplicates Z: 24 59.743 2.442 1.010 0.924 1.000 1.000 CA 1.783 24 residues pruned to eliminate duplicates Z: 25 62.701 2.418 1.137 0.914 1.000 0.917 CA 1.751 25 residues pruned to eliminate duplicates Z: 54 50.110 2.204 1.040 0.617 0.906 0.660 CB 1.514 54 residues pruned to eliminate duplicates Z: 67 71.778 2.354 1.124 0.575 0.955 0.652 CB 1.723 67 residues pruned to eliminate duplicates Z: 29 25.289 2.151 0.755 0.469 0.893 0.714 CB 1.464 29 residues pruned to eliminate duplicates Z: 88 72.427 2.341 1.047 0.551 0.908 0.644 CB 1.697 86 residues pruned to eliminate duplicates Z: 67 67.775 2.331 1.191 0.564 0.909 0.697 CB 1.688 45 residues pruned to eliminate duplicates Z: 13 34.215 2.213 1.187 0.885 0.833 0.583 CA 1.768 13 residues pruned to eliminate duplicates Z: 15 48.147 2.370 1.337 0.927 1.000 0.857 CA 1.629 15 residues pruned to eliminate duplicates Z: 10 10.851 1.965 0.175 0.820 1.000 0.667 CA 1.186 10 residues pruned to eliminate duplicates Z: 16 27.330 2.246 0.636 0.924 1.000 0.933 CA 1.348 16 residues pruned to eliminate duplicates Z: 12 20.377 2.095 0.534 0.826 0.909 0.818 CB 1.586 12 residues pruned to eliminate duplicates Z: 10 13.463 1.785 0.588 0.738 0.889 0.556 N 1.438 10 residues pruned to eliminate duplicates Z: 16 10.633 2.007 0.331 0.354 0.800 0.467 CB 1.505 16 residues pruned to eliminate duplicates Z: 44 41.552 2.237 1.014 0.505 0.860 0.721 CB 1.627 44 residues pruned to eliminate duplicates Z: 10 16.726 2.042 0.574 0.692 0.889 0.889 CA 1.637 10 residues pruned to eliminate duplicates Z: 10 26.893 2.265 0.906 0.818 1.000 1.000 CB 1.575 10 residues pruned to eliminate duplicates Z: 14 34.535 2.300 0.944 0.886 1.000 0.692 CB 1.546 14 residues pruned to eliminate duplicates Z: 63 73.083 2.367 0.983 0.696 0.952 0.742 CA 1.737 63 residues pruned to eliminate duplicates Z: 30 24.162 2.180 0.807 0.381 0.897 0.552 CB 1.442 30 residues pruned to eliminate duplicates Z: 15 32.528 2.299 1.060 0.839 0.857 0.786 CA 1.599 15 residues pruned to eliminate duplicates Z: 16 45.689 2.292 1.314 0.935 1.000 0.800 CA 1.550 16 residues pruned to eliminate duplicates Z: 44 41.995 2.232 0.969 0.507 0.907 0.674 CB 1.595 44 residues pruned to eliminate duplicates Z: 14 22.942 2.152 0.983 0.423 1.000 0.769 CB 1.614 14 residues pruned to eliminate duplicates Z: 68 57.645 2.260 1.008 0.561 0.940 0.687 CB 1.556 68 residues pruned to eliminate duplicates Z: 15 50.674 2.344 1.530 0.903 0.929 0.429 CB 1.753 15 residues pruned to eliminate duplicates Z: 43 43.695 2.272 1.042 0.496 0.905 0.690 CB 1.612 43 residues pruned to eliminate duplicates Z: 7 4.893 1.807 -0.187 0.627 0.833 0.667 O 1.447 Z: 73 63.644 2.315 1.119 0.535 0.875 0.667 CB 1.688 73 residues pruned to eliminate duplicates Z: 66 71.929 2.338 1.069 0.580 0.954 0.692 CB 1.791 66 residues pruned to eliminate duplicates Z: 48 43.170 2.249 1.000 0.484 0.915 0.638 CB 1.555 48 residues pruned to eliminate duplicates Z: 6 17.269 1.997 0.851 0.695 1.000 0.800 N 1.748 6 residues pruned to eliminate duplicates Z: 26 56.032 2.332 1.096 0.898 0.920 0.840 CA 1.782 26 residues pruned to eliminate duplicates Z: 11 10.077 1.892 0.813 0.422 0.800 0.600 CB 1.260 11 residues pruned to eliminate duplicates Z: 29 25.224 2.167 0.823 0.421 0.893 0.679 CB 1.468 44 residues pruned to eliminate duplicates Z: 45 34.873 2.170 0.962 0.460 0.864 0.659 CB 1.490 22 residues pruned to eliminate duplicates Z: 6 9.245 1.893 0.490 0.776 0.800 0.600 N 1.437 Z: 24 66.878 2.466 1.118 0.953 1.000 0.913 CA 1.838 24 residues pruned to eliminate duplicates Z: 16 52.314 2.327 1.451 0.943 1.000 0.933 CA 1.640 16 residues pruned to eliminate duplicates Z: 9 6.430 1.674 0.267 0.689 0.750 0.625 N 1.202 9 residues pruned to eliminate duplicates Z: 43 41.674 2.239 0.993 0.494 0.905 0.643 CB 1.603 43 residues pruned to eliminate duplicates Z: 15 32.196 2.251 1.015 0.872 1.000 0.786 CA 1.383 15 residues pruned to eliminate duplicates Z: 111 73.511 2.296 1.077 0.504 0.891 0.682 CB 1.642 193 residues pruned to eliminate duplicates Z: 27 43.824 2.219 0.922 0.905 0.962 0.846 CA 1.491 27 residues pruned to eliminate duplicates Z: 15 35.536 2.253 1.058 0.896 1.000 0.857 CA 1.467 15 residues pruned to eliminate duplicates Z: 24 29.167 2.080 0.960 0.626 0.870 0.870 CB 1.523 24 residues pruned to eliminate duplicates Z: 51 80.883 2.442 1.114 0.733 0.980 0.800 CB 1.834 51 residues pruned to eliminate duplicates Z: 44 43.662 2.194 0.964 0.611 0.907 0.651 CB 1.534 44 residues pruned to eliminate duplicates Z: 17 15.417 1.887 0.635 0.477 0.938 0.625 N 1.364 9 residues pruned to eliminate duplicates Z: 68 66.693 2.346 1.099 0.532 0.910 0.687 CB 1.761 67 residues pruned to eliminate duplicates Z: 8 7.228 1.696 -0.011 0.910 1.000 1.000 CA 1.155 8 residues pruned to eliminate duplicates Z: 13 11.421 1.851 0.633 0.686 0.750 0.583 CB 1.226 13 residues pruned to eliminate duplicates Z: 50 50.518 2.233 0.952 0.587 0.959 0.673 CB 1.588 50 residues pruned to eliminate duplicates Z: 9 2.118 1.744 -0.201 0.470 0.625 0.375 CB 0.887 Z: 31 30.894 2.274 0.892 0.430 0.900 0.767 CB 1.567 31 residues pruned to eliminate duplicates Z: 15 59.516 2.407 1.636 0.948 1.000 0.857 CB 1.732 15 residues pruned to eliminate duplicates Z: 15 40.980 2.377 0.887 0.932 1.000 0.857 CA 1.704 15 residues pruned to eliminate duplicates Z: 47 62.251 2.332 1.135 0.636 0.913 0.652 CA 1.778 47 residues pruned to eliminate duplicates Z: 7 13.962 1.981 1.234 0.600 0.833 0.667 CA 1.405 7 residues pruned to eliminate duplicates Z: 8 3.588 1.829 0.380 0.307 0.571 0.429 O 1.164 6 residues pruned to eliminate duplicates Z: 10 17.663 2.102 1.119 0.872 1.000 0.778 CB 0.963 10 residues pruned to eliminate duplicates Z: 15 54.706 2.362 1.503 0.938 1.000 0.857 CB 1.720 15 residues pruned to eliminate duplicates Z: 24 18.695 1.967 0.835 0.361 0.870 0.478 CB 1.443 24 residues pruned to eliminate duplicates Z: 14 63.366 2.536 1.599 0.937 1.000 0.692 CA 1.855 14 residues pruned to eliminate duplicates Z: 31 18.159 2.135 0.532 0.296 0.833 0.500 CB 1.529 31 residues pruned to eliminate duplicates Z: 62 59.913 2.294 0.977 0.574 0.918 0.689 CA 1.715 62 residues pruned to eliminate duplicates Z: 7 10.529 1.796 0.766 0.555 0.833 0.667 N 1.541 7 residues pruned to eliminate duplicates Z: 46 45.968 2.299 1.069 0.493 0.911 0.711 CB 1.593 46 residues pruned to eliminate duplicates Z: 12 9.652 2.015 0.396 0.799 0.727 0.545 CB 1.095 12 residues pruned to eliminate duplicates Z: 50 50.120 2.206 1.309 0.585 0.898 0.551 CB 1.443 50 residues pruned to eliminate duplicates Z: 10 10.073 1.917 0.784 0.419 0.778 0.556 CB 1.373 10 residues pruned to eliminate duplicates Z: 10 12.749 1.960 0.697 0.512 0.889 0.444 CB 1.420 Z: 9 12.197 1.819 0.622 0.686 1.000 0.375 N 1.233 9 residues pruned to eliminate duplicates Z: 10 25.007 2.184 0.952 0.779 1.000 0.667 CA 1.529 10 residues pruned to eliminate duplicates Z: 50 64.558 2.376 1.070 0.600 0.918 0.653 CB 1.856 50 residues pruned to eliminate duplicates Z: 67 55.256 2.265 1.106 0.555 0.848 0.652 CB 1.593 67 residues pruned to eliminate duplicates Z: 16 44.902 2.249 1.252 0.918 0.933 0.800 CA 1.730 16 residues pruned to eliminate duplicates Z: 15 39.132 2.431 1.022 0.914 1.000 0.786 CA 1.504 15 residues pruned to eliminate duplicates Z: 11 17.256 2.091 0.278 0.894 1.000 0.900 CB 1.464 11 residues pruned to eliminate duplicates Z: 11 10.278 1.799 0.716 0.429 0.900 0.600 CB 1.259 8 residues pruned to eliminate duplicates Z: 20 18.458 2.235 0.828 0.347 0.895 0.579 CB 1.368 20 residues pruned to eliminate duplicates Z: 9 17.665 2.255 0.687 0.823 0.875 0.625 CB 1.419 9 residues pruned to eliminate duplicates Z: 26 35.272 2.191 0.974 0.630 0.920 0.680 CB 1.569 26 residues pruned to eliminate duplicates Z: 116 90.779 2.314 1.064 0.665 0.939 0.643 CB 1.620 116 residues pruned to eliminate duplicates Z: 22 19.714 2.141 0.728 0.392 0.857 0.571 CB 1.520 22 residues pruned to eliminate duplicates Z: 40 43.753 2.296 1.210 0.522 0.872 0.615 CB 1.549 40 residues pruned to eliminate duplicates Z: 18 19.936 2.110 0.614 0.608 0.941 0.647 CB 1.362 18 residues pruned to eliminate duplicates Z: 26 47.909 2.285 0.845 0.915 1.000 0.920 CA 1.606 26 residues pruned to eliminate duplicates Z: 8 14.157 1.923 0.807 0.819 1.000 0.571 CB 1.168 9 residues pruned to eliminate duplicates Z: 10 19.781 2.157 0.625 0.804 1.000 0.889 CA 1.442 10 residues pruned to eliminate duplicates Z: 16 48.283 2.244 1.537 0.932 0.933 0.600 CA 1.639 16 residues pruned to eliminate duplicates Z: 28 42.889 2.242 1.116 0.557 0.963 0.556 CA 1.709 30 residues pruned to eliminate duplicates Z: 46 41.518 2.160 1.026 0.494 0.911 0.644 CB 1.561 46 residues pruned to eliminate duplicates Z: 13 13.693 1.906 0.559 0.800 0.833 0.333 CB 1.228 13 residues pruned to eliminate duplicates Z: 6 6.944 1.591 0.395 0.678 1.000 0.800 CB 1.188 Z: 17 9.792 1.998 0.446 0.315 0.750 0.625 CB 1.386 17 residues pruned to eliminate duplicates Z: 8 4.634 1.674 0.384 0.310 1.000 0.714 CB 0.934 Z: 22 35.155 2.241 1.114 0.588 0.857 0.476 CB 1.736 22 residues pruned to eliminate duplicates Z: 46 54.167 2.272 1.131 0.612 0.889 0.600 CB 1.687 38 residues pruned to eliminate duplicates Z: 27 45.776 2.181 0.851 0.882 1.000 0.615 CB 1.609 27 residues pruned to eliminate duplicates Z: 53 66.575 2.383 1.122 0.678 0.904 0.712 CA 1.715 53 residues pruned to eliminate duplicates Z: 41 33.418 2.259 1.022 0.480 0.800 0.675 CB 1.476 41 residues pruned to eliminate duplicates Z: 9 8.664 1.707 0.317 0.760 1.000 0.250 CA 1.081 9 residues pruned to eliminate duplicates Z: 10 6.515 1.511 0.444 0.469 0.889 0.667 CA 1.155 Z: 11 6.941 1.794 0.196 0.506 0.900 0.500 N 1.130 Z: 7 5.292 1.807 0.855 0.614 0.833 0.500 CB 0.694 7 residues pruned to eliminate duplicates Z: 8 10.657 1.717 0.602 0.860 0.857 0.571 CB 1.257 7 residues pruned to eliminate duplicates Z: 116 83.265 2.327 1.040 0.596 0.878 0.652 CB 1.699 51 residues pruned to eliminate duplicates Z: 9 12.278 1.765 0.545 0.638 1.000 0.500 CA 1.399 9 residues pruned to eliminate duplicates Z: 51 50.844 2.194 1.209 0.554 0.940 0.720 CB 1.498 51 residues pruned to eliminate duplicates Z: 36 49.190 2.323 0.963 0.647 0.886 0.771 CA 1.796 36 residues pruned to eliminate duplicates Z: 89 61.603 2.229 1.023 0.520 0.886 0.659 CB 1.611 89 residues pruned to eliminate duplicates Z: 16 33.553 2.164 1.338 0.779 0.867 0.667 CA 1.545 16 residues pruned to eliminate duplicates Z: 16 36.912 2.297 1.244 0.837 0.867 0.600 CB 1.596 16 residues pruned to eliminate duplicates Z: 46 59.186 2.334 0.946 0.762 0.911 0.756 CA 1.690 46 residues pruned to eliminate duplicates Z: 14 6.041 1.724 0.439 0.281 0.769 0.385 CB 1.125 14 residues pruned to eliminate duplicates Z: 10 24.495 2.158 0.890 0.812 1.000 0.889 CB 1.526 10 residues pruned to eliminate duplicates Z: 10 26.208 2.147 1.025 0.914 1.000 0.889 CB 1.421 10 residues pruned to eliminate duplicates Z: 7 9.243 1.812 0.672 0.418 1.000 0.667 CB 1.358 Z: 28 60.104 2.421 1.071 0.839 0.963 0.963 CA 1.790 28 residues pruned to eliminate duplicates Z: 7 2.155 1.325 0.354 0.317 0.667 0.500 O 0.900 7 residues pruned to eliminate duplicates Z: 7 2.078 1.470 0.259 0.328 0.833 0.333 CB 0.664 Z: 56 34.356 2.167 0.870 0.476 0.818 0.582 CB 1.431 56 residues pruned to eliminate duplicates Z: 16 42.406 2.239 1.238 0.865 1.000 0.667 CA 1.600 16 residues pruned to eliminate duplicates Z: 8 5.216 1.932 0.133 0.788 0.857 0.714 CB 0.816 9 residues pruned to eliminate duplicates Z: 21 22.327 1.960 0.951 0.519 0.950 0.600 CB 1.348 21 residues pruned to eliminate duplicates Z: 39 38.920 2.277 0.938 0.513 0.921 0.737 CB 1.534 39 residues pruned to eliminate duplicates Z: 6 3.440 1.256 0.507 0.502 0.800 0.400 N 1.014 Z: 12 18.264 1.993 0.733 0.657 0.909 0.818 CB 1.516 12 residues pruned to eliminate duplicates Z: 115 84.199 2.308 1.027 0.652 0.912 0.675 CB 1.605 115 residues pruned to eliminate duplicates Z: 12 26.033 1.907 1.153 0.767 1.000 0.909 CA 1.509 12 residues pruned to eliminate duplicates Z: 19 39.585 2.148 1.207 0.761 0.944 0.556 CA 1.653 19 residues pruned to eliminate duplicates Z: 32 55.485 2.333 0.826 0.830 1.000 0.742 CA 1.759 32 residues pruned to eliminate duplicates Z: 21 38.761 2.252 1.036 0.589 1.000 0.750 CA 1.736 21 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 21 41.746 2.153 1.158 0.696 0.950 0.650 CA 1.768 21 residues pruned to eliminate duplicates Z: 87 75.465 2.349 1.016 0.560 0.942 0.709 CB 1.722 87 residues pruned to eliminate duplicates Z: 86 81.281 2.374 1.049 0.584 0.941 0.659 CB 1.776 86 residues pruned to eliminate duplicates Z: 87 75.714 2.360 1.077 0.571 0.895 0.640 CB 1.737 87 residues pruned to eliminate duplicates Z: 76 77.169 2.370 1.205 0.571 0.907 0.600 CB 1.755 76 residues pruned to eliminate duplicates Z: 57 66.440 2.351 1.163 0.560 0.929 0.679 CB 1.774 57 residues pruned to eliminate duplicates Z: 77 72.081 2.351 1.179 0.549 0.882 0.645 CB 1.746 77 residues pruned to eliminate duplicates Z: 88 73.237 2.350 1.054 0.554 0.897 0.690 CB 1.721 88 residues pruned to eliminate duplicates Z: 78 74.780 2.360 1.232 0.542 0.896 0.597 CB 1.732 78 residues pruned to eliminate duplicates Z: 88 80.443 2.357 1.129 0.581 0.931 0.667 CB 1.708 88 residues pruned to eliminate duplicates Z: 89 80.242 2.339 1.149 0.573 0.932 0.614 CB 1.703 89 residues pruned to eliminate duplicates Z: 66 72.627 2.390 1.230 0.561 0.908 0.631 CB 1.754 66 residues pruned to eliminate duplicates Z: 80 60.659 2.211 1.015 0.530 0.937 0.684 CB 1.588 80 residues pruned to eliminate duplicates Z: 88 77.928 2.357 1.103 0.561 0.908 0.609 CB 1.750 88 residues pruned to eliminate duplicates Z: 77 71.778 2.357 1.061 0.547 0.921 0.684 CB 1.758 77 residues pruned to eliminate duplicates Z: 67 63.743 2.359 1.072 0.530 0.909 0.682 CB 1.714 67 residues pruned to eliminate duplicates Z: 87 70.464 2.310 1.055 0.568 0.895 0.616 CB 1.675 87 residues pruned to eliminate duplicates Z: 89 79.827 2.323 1.134 0.568 0.943 0.580 CB 1.705 89 residues pruned to eliminate duplicates Z: 67 62.429 2.357 1.029 0.523 0.909 0.636 CB 1.727 67 residues pruned to eliminate duplicates Z: 66 66.313 2.346 1.106 0.533 0.923 0.631 CB 1.745 66 residues pruned to eliminate duplicates Z: 80 76.766 2.353 1.142 0.565 0.911 0.658 CB 1.766 80 residues pruned to eliminate duplicates Z: 87 84.303 2.359 1.137 0.581 0.942 0.686 CB 1.770 87 residues pruned to eliminate duplicates Z: 67 60.343 2.345 1.060 0.508 0.909 0.636 CB 1.678 67 residues pruned to eliminate duplicates Z: 26 45.307 2.355 1.085 0.619 0.960 0.720 CB 1.718 26 residues pruned to eliminate duplicates Z: 66 64.931 2.373 1.044 0.542 0.923 0.631 CB 1.727 66 residues pruned to eliminate duplicates Z: 67 66.310 2.356 1.107 0.540 0.909 0.652 CB 1.739 67 residues pruned to eliminate duplicates Z: 47 64.316 2.393 1.161 0.630 0.913 0.761 CA 1.777 47 residues pruned to eliminate duplicates Z: 77 72.729 2.347 1.159 0.558 0.908 0.658 CB 1.714 77 residues pruned to eliminate duplicates Z: 86 80.507 2.359 1.083 0.582 0.929 0.624 CB 1.767 86 residues pruned to eliminate duplicates Z: 68 71.044 2.320 1.108 0.561 0.940 0.642 CB 1.779 68 residues pruned to eliminate duplicates Z: 89 80.459 2.336 1.115 0.590 0.932 0.602 CB 1.710 89 residues pruned to eliminate duplicates Z: 76 74.485 2.371 1.119 0.563 0.920 0.640 CB 1.751 76 residues pruned to eliminate duplicates Z: 67 70.285 2.362 1.140 0.556 0.939 0.606 CB 1.726 67 residues pruned to eliminate duplicates Z: 88 76.469 2.310 1.087 0.567 0.931 0.586 CB 1.713 88 residues pruned to eliminate duplicates Z: 89 71.667 2.279 1.114 0.540 0.898 0.557 CB 1.698 89 residues pruned to eliminate duplicates Z: 44 51.236 2.319 1.057 0.547 0.953 0.791 CB 1.640 44 residues pruned to eliminate duplicates Z: 64 66.646 2.349 1.105 0.594 0.905 0.746 CB 1.715 64 residues pruned to eliminate duplicates Z: 63 65.216 2.329 1.078 0.529 0.935 0.581 CB 1.777 63 residues pruned to eliminate duplicates Z: 86 75.413 2.349 1.049 0.565 0.918 0.718 CB 1.739 86 residues pruned to eliminate duplicates Z: 65 70.927 2.381 1.095 0.566 0.938 0.609 CB 1.779 65 residues pruned to eliminate duplicates Z: 88 80.577 2.360 1.119 0.577 0.908 0.759 CB 1.767 88 residues pruned to eliminate duplicates Z: 77 71.789 2.371 1.116 0.543 0.895 0.618 CB 1.759 77 residues pruned to eliminate duplicates Z: 89 76.002 2.333 1.084 0.575 0.898 0.705 CB 1.727 89 residues pruned to eliminate duplicates Z: 88 81.778 2.357 1.123 0.563 0.943 0.621 CB 1.748 88 residues pruned to eliminate duplicates Z: 67 62.506 2.340 1.036 0.536 0.909 0.697 CB 1.716 67 residues pruned to eliminate duplicates Z: 87 73.626 2.318 0.967 0.564 0.942 0.651 CB 1.738 87 residues pruned to eliminate duplicates Z: 23 19.931 2.166 1.026 0.281 0.909 0.591 CB 1.363 23 residues pruned to eliminate duplicates Z: 89 82.369 2.336 1.139 0.556 0.955 0.636 CB 1.744 89 residues pruned to eliminate duplicates Z: 66 65.442 2.350 1.055 0.531 0.923 0.662 CB 1.765 66 residues pruned to eliminate duplicates Z: 110 100.114 2.376 1.038 0.650 0.945 0.752 CB 1.823 110 residues pruned to eliminate duplicates Z: 43 43.992 2.260 0.987 0.477 0.952 0.690 CB 1.625 43 residues pruned to eliminate duplicates Z: 44 41.929 2.255 1.135 0.482 0.860 0.605 CB 1.572 44 residues pruned to eliminate duplicates Z: 43 43.244 2.256 1.138 0.504 0.881 0.786 CB 1.564 43 residues pruned to eliminate duplicates Z: 43 38.614 2.245 1.021 0.482 0.857 0.714 CB 1.560 43 residues pruned to eliminate duplicates Z: 66 64.494 2.325 1.045 0.577 0.938 0.692 CB 1.665 66 residues pruned to eliminate duplicates Z: 66 70.898 2.379 1.125 0.567 0.923 0.631 CB 1.767 66 residues pruned to eliminate duplicates Z: 44 43.629 2.279 1.134 0.481 0.884 0.721 CB 1.577 44 residues pruned to eliminate duplicates Z: 77 61.970 2.279 1.103 0.550 0.895 0.711 CB 1.580 77 residues pruned to eliminate duplicates Z: 87 76.320 2.358 1.131 0.558 0.895 0.651 CB 1.728 87 residues pruned to eliminate duplicates Z: 42 39.879 2.262 1.001 0.480 0.902 0.683 CB 1.555 42 residues pruned to eliminate duplicates Z: 22 41.872 2.266 1.061 0.688 1.000 0.857 CB 1.646 22 residues pruned to eliminate duplicates Z: 88 73.370 2.325 1.044 0.577 0.897 0.644 CB 1.713 88 residues pruned to eliminate duplicates Z: 75 60.014 2.280 1.034 0.512 0.919 0.581 CB 1.617 75 residues pruned to eliminate duplicates Z: 46 39.348 2.195 0.942 0.488 0.911 0.644 CB 1.529 46 residues pruned to eliminate duplicates Z: 44 46.449 2.240 1.115 0.506 0.930 0.721 CB 1.597 44 residues pruned to eliminate duplicates Z: 88 79.450 2.341 1.084 0.562 0.943 0.724 CB 1.745 88 residues pruned to eliminate duplicates Z: 28 34.935 2.222 1.015 0.634 0.926 0.630 CB 1.430 28 residues pruned to eliminate duplicates Z: 44 44.845 2.272 1.088 0.497 0.907 0.674 CB 1.595 44 residues pruned to eliminate duplicates Z: 88 77.253 2.347 1.102 0.580 0.920 0.678 CB 1.691 88 residues pruned to eliminate duplicates Z: 43 45.518 2.283 1.049 0.519 0.929 0.643 CB 1.587 43 residues pruned to eliminate duplicates Z: 66 53.915 2.205 1.131 0.598 0.815 0.523 CB 1.590 66 residues pruned to eliminate duplicates Z: 43 42.951 2.286 0.949 0.487 0.929 0.690 CB 1.623 43 residues pruned to eliminate duplicates Z: 88 72.497 2.340 1.036 0.561 0.885 0.667 CB 1.737 88 residues pruned to eliminate duplicates Z: 45 38.533 2.181 0.976 0.440 0.909 0.636 CB 1.577 45 residues pruned to eliminate duplicates Z: 43 39.778 2.209 0.923 0.491 0.929 0.738 CB 1.570 43 residues pruned to eliminate duplicates Z: 25 40.292 2.212 1.129 0.656 0.958 0.625 CB 1.577 25 residues pruned to eliminate duplicates Z: 43 45.260 2.240 1.107 0.521 0.905 0.643 CB 1.601 43 residues pruned to eliminate duplicates Z: 13 12.082 2.152 0.662 0.270 0.833 0.500 CB 1.519 13 residues pruned to eliminate duplicates Z: 16 11.538 2.068 0.723 0.380 0.667 0.400 CB 1.425 16 residues pruned to eliminate duplicates Z: 18 7.587 1.891 0.675 0.225 0.647 0.294 CB 1.239 18 residues pruned to eliminate duplicates Z: 25 16.649 2.088 0.709 0.301 0.792 0.375 CB 1.502 25 residues pruned to eliminate duplicates Z: 13 12.425 2.101 0.557 0.322 0.750 0.417 CB 1.779 13 residues pruned to eliminate duplicates Z: 14 11.605 2.187 0.789 0.341 0.615 0.462 CB 1.589 14 residues pruned to eliminate duplicates Z: 13 11.134 2.220 0.595 0.329 0.750 0.500 CB 1.459 13 residues pruned to eliminate duplicates Z: 26 18.708 2.139 0.647 0.327 0.840 0.560 CB 1.529 26 residues pruned to eliminate duplicates Z: 27 19.938 2.163 0.699 0.316 0.846 0.462 CB 1.540 27 residues pruned to eliminate duplicates Z: 12 18.167 2.287 0.620 0.353 1.000 0.364 CB 1.734 12 residues pruned to eliminate duplicates Z: 12 8.466 2.200 0.205 0.335 0.727 0.273 CB 1.586 12 residues pruned to eliminate duplicates Z: 27 22.259 2.182 0.718 0.373 0.885 0.577 CB 1.507 27 residues pruned to eliminate duplicates Z: 21 13.319 1.919 0.799 0.249 0.850 0.550 CB 1.355 21 residues pruned to eliminate duplicates Z: 12 20.093 2.238 0.950 0.400 1.000 0.636 CB 1.543 12 residues pruned to eliminate duplicates Z: 14 18.735 2.174 0.869 0.345 0.923 0.692 CB 1.640 14 residues pruned to eliminate duplicates Z: 15 16.988 2.110 0.934 0.369 0.857 0.643 CB 1.495 15 residues pruned to eliminate duplicates Z: 16 17.273 2.050 0.962 0.342 0.867 0.600 CA 1.520 16 residues pruned to eliminate duplicates Z: 25 18.959 2.167 0.601 0.305 0.875 0.583 CB 1.584 25 residues pruned to eliminate duplicates Z: 16 16.059 1.865 0.952 0.382 0.867 0.533 CB 1.491 16 residues pruned to eliminate duplicates Z: 17 14.173 2.035 0.792 0.302 0.875 0.500 CB 1.384 17 residues pruned to eliminate duplicates Z: 18 15.570 2.077 0.729 0.296 0.882 0.412 CB 1.497 18 residues pruned to eliminate duplicates Z: 18 14.597 2.044 0.716 0.294 0.882 0.471 CB 1.440 18 residues pruned to eliminate duplicates Z: 23 16.163 2.009 0.802 0.271 0.818 0.545 CA 1.510 23 residues pruned to eliminate duplicates Z: 14 16.926 2.159 0.759 0.327 0.923 0.538 CB 1.619 14 residues pruned to eliminate duplicates Z: 40 32.102 2.227 0.802 0.394 0.897 0.538 CB 1.596 40 residues pruned to eliminate duplicates Z: 32 26.888 2.250 0.866 0.314 0.839 0.516 CB 1.685 32 residues pruned to eliminate duplicates Z: 29 29.822 2.222 0.898 0.444 0.929 0.607 CB 1.524 29 residues pruned to eliminate duplicates Z: 19 18.430 2.103 0.739 0.471 0.833 0.556 CB 1.468 19 residues pruned to eliminate duplicates Z: 34 26.773 2.122 0.757 0.434 0.879 0.515 CB 1.524 34 residues pruned to eliminate duplicates Z: 16 26.845 2.250 0.815 0.617 0.933 0.667 CB 1.628 16 residues pruned to eliminate duplicates Z: 64 85.248 2.431 1.027 0.717 0.984 0.746 CA 1.820 64 residues pruned to eliminate duplicates Z: 14 26.967 2.330 0.726 0.708 0.923 0.769 CA 1.667 14 residues pruned to eliminate duplicates Z: 15 23.611 2.308 0.544 0.705 0.929 0.786 CB 1.583 15 residues pruned to eliminate duplicates Z: 15 31.204 2.329 0.802 0.718 1.000 0.786 CB 1.632 15 residues pruned to eliminate duplicates Z: 65 80.701 2.407 0.965 0.730 0.969 0.750 CB 1.790 65 residues pruned to eliminate duplicates Z: 69 68.544 2.297 0.955 0.671 0.941 0.647 CB 1.680 69 residues pruned to eliminate duplicates Z: 16 19.299 2.134 0.565 0.604 0.933 0.533 CB 1.448 16 residues pruned to eliminate duplicates Z: 18 24.995 2.082 0.795 0.564 0.941 0.529 CA 1.620 18 residues pruned to eliminate duplicates Z: 47 69.949 2.372 1.055 0.757 0.957 0.739 CB 1.759 47 residues pruned to eliminate duplicates Z: 74 77.402 2.300 1.020 0.707 0.959 0.767 CB 1.685 74 residues pruned to eliminate duplicates Z: 65 74.622 2.369 1.110 0.676 0.922 0.688 CB 1.721 65 residues pruned to eliminate duplicates Z: 50 63.968 2.368 0.952 0.734 0.959 0.714 CB 1.670 50 residues pruned to eliminate duplicates Z: 63 74.235 2.394 0.979 0.696 0.952 0.790 CB 1.748 63 residues pruned to eliminate duplicates Z: 61 63.524 2.288 0.994 0.634 0.917 0.717 CB 1.729 61 residues pruned to eliminate duplicates Z: 31 60.962 2.399 0.925 0.843 1.000 0.833 CA 1.794 31 residues pruned to eliminate duplicates Z: 75 70.316 2.303 1.062 0.584 0.932 0.703 CA 1.704 75 residues pruned to eliminate duplicates Z: 53 68.098 2.393 1.026 0.688 0.923 0.769 CB 1.776 53 residues pruned to eliminate duplicates Z: 50 73.868 2.450 1.008 0.714 0.959 0.796 CB 1.842 50 residues pruned to eliminate duplicates Z: 53 71.392 2.404 1.090 0.724 0.885 0.750 CB 1.820 53 residues pruned to eliminate duplicates Z: 64 73.851 2.361 1.037 0.674 0.921 0.746 CB 1.791 64 residues pruned to eliminate duplicates Z: 62 78.021 2.415 1.055 0.707 0.934 0.754 CA 1.785 62 residues pruned to eliminate duplicates Z: 102 75.797 2.298 1.050 0.611 0.911 0.663 CB 1.582 102 residues pruned to eliminate duplicates Z: 52 78.155 2.402 1.143 0.698 0.961 0.745 CA 1.847 52 residues pruned to eliminate duplicates Z: 115 87.046 2.319 0.971 0.649 0.947 0.702 CB 1.638 115 residues pruned to eliminate duplicates Z: 61 76.228 2.379 1.047 0.705 0.950 0.783 CB 1.765 61 residues pruned to eliminate duplicates Z: 53 72.511 2.392 1.153 0.710 0.923 0.769 CB 1.748 53 residues pruned to eliminate duplicates Z: 50 80.642 2.448 1.146 0.728 0.980 0.735 CA 1.823 50 residues pruned to eliminate duplicates Z: 63 85.911 2.433 1.108 0.746 0.952 0.742 CB 1.794 63 residues pruned to eliminate duplicates Z: 51 71.327 2.435 1.030 0.716 0.940 0.760 CA 1.785 51 residues pruned to eliminate duplicates Z: 49 80.546 2.459 1.158 0.741 1.000 0.854 CA 1.766 49 residues pruned to eliminate duplicates Z: 116 89.374 2.300 1.030 0.646 0.939 0.687 CB 1.658 116 residues pruned to eliminate duplicates Z: 103 92.116 2.342 1.148 0.641 0.951 0.725 CB 1.671 103 residues pruned to eliminate duplicates Z: 64 77.135 2.393 1.079 0.676 0.952 0.730 CB 1.745 64 residues pruned to eliminate duplicates Z: 60 69.659 2.374 1.096 0.668 0.898 0.780 CB 1.737 60 residues pruned to eliminate duplicates Z: 52 74.418 2.398 1.119 0.731 0.961 0.686 CA 1.734 52 residues pruned to eliminate duplicates Z: 51 76.182 2.439 1.063 0.709 0.980 0.760 CA 1.808 51 residues pruned to eliminate duplicates Z: 67 69.927 2.308 1.057 0.649 0.924 0.682 CB 1.707 67 residues pruned to eliminate duplicates Z: 63 89.865 2.419 1.132 0.754 0.984 0.855 CA 1.794 63 residues pruned to eliminate duplicates Z: 53 80.171 2.411 1.188 0.706 0.981 0.692 CA 1.781 53 residues pruned to eliminate duplicates Z: 63 86.495 2.415 1.118 0.750 0.968 0.742 CA 1.775 63 residues pruned to eliminate duplicates Z: 53 69.312 2.390 1.130 0.697 0.885 0.750 CB 1.783 53 residues pruned to eliminate duplicates Z: 49 80.381 2.453 1.220 0.737 0.958 0.708 CA 1.797 49 residues pruned to eliminate duplicates Z: 51 79.415 2.437 1.194 0.727 0.940 0.720 CB 1.821 51 residues pruned to eliminate duplicates Z: 64 85.422 2.419 1.175 0.727 0.937 0.683 CB 1.780 64 residues pruned to eliminate duplicates Z: 85 87.193 2.391 1.081 0.682 0.917 0.679 CB 1.765 85 residues pruned to eliminate duplicates Z: 78 76.801 2.351 1.060 0.648 0.948 0.623 CB 1.661 78 residues pruned to eliminate duplicates Z: 51 73.193 2.418 1.169 0.716 0.920 0.760 CA 1.763 51 residues pruned to eliminate duplicates Z: 58 72.827 2.366 1.165 0.690 0.895 0.649 CB 1.769 58 residues pruned to eliminate duplicates Z: 63 81.819 2.395 1.121 0.715 0.968 0.677 CB 1.740 63 residues pruned to eliminate duplicates Z: 52 76.274 2.409 1.098 0.738 0.941 0.686 CA 1.814 52 residues pruned to eliminate duplicates Z: 63 76.300 2.400 1.034 0.715 0.903 0.677 CA 1.808 63 residues pruned to eliminate duplicates Z: 50 82.632 2.450 1.158 0.735 1.000 0.694 CA 1.809 50 residues pruned to eliminate duplicates Z: 63 77.743 2.404 0.998 0.707 0.952 0.742 CA 1.789 63 residues pruned to eliminate duplicates Z: 104 85.753 2.336 1.052 0.624 0.942 0.699 CB 1.665 104 residues pruned to eliminate duplicates Z: 50 81.306 2.458 1.182 0.732 0.959 0.735 CA 1.834 50 residues pruned to eliminate duplicates Z: 103 87.751 2.344 1.156 0.657 0.902 0.676 CB 1.647 103 residues pruned to eliminate duplicates Z: 59 74.656 2.348 1.241 0.661 0.914 0.690 CB 1.756 59 residues pruned to eliminate duplicates Z: 85 71.227 2.365 1.009 0.590 0.881 0.631 CB 1.704 85 residues pruned to eliminate duplicates Z: 91 86.854 2.352 1.046 0.703 0.956 0.778 CB 1.655 91 residues pruned to eliminate duplicates Z: 129 93.745 2.297 1.135 0.622 0.922 0.672 CB 1.634 129 residues pruned to eliminate duplicates Z: 6 6.233 1.728 1.124 0.249 1.000 0.400 CB 1.014 6 residues pruned to eliminate duplicates Z: 53 56.388 2.257 1.040 0.609 0.962 0.673 CB 1.593 53 residues pruned to eliminate duplicates Z: 52 56.659 2.289 1.009 0.618 0.961 0.765 CB 1.606 53 residues pruned to eliminate duplicates Z: 11 17.347 2.040 0.825 0.438 1.000 0.400 CA 1.571 11 residues pruned to eliminate duplicates Z: 103 91.267 2.326 1.164 0.653 0.941 0.667 CB 1.655 103 residues pruned to eliminate duplicates Z: 54 50.595 2.243 0.953 0.618 0.925 0.736 CB 1.534 54 residues pruned to eliminate duplicates Z: 53 54.153 2.268 1.029 0.600 0.942 0.731 CB 1.575 53 residues pruned to eliminate duplicates Z: 105 86.362 2.313 1.082 0.651 0.913 0.596 CB 1.673 105 residues pruned to eliminate duplicates Z: 116 86.430 2.319 1.049 0.622 0.930 0.670 CB 1.625 116 residues pruned to eliminate duplicates Z: 54 54.195 2.255 0.984 0.614 0.943 0.736 CB 1.583 54 residues pruned to eliminate duplicates Z: 54 49.351 2.244 0.874 0.629 0.925 0.698 CB 1.545 54 residues pruned to eliminate duplicates Z: 43 43.758 2.275 0.879 0.623 0.929 0.690 CB 1.515 43 residues pruned to eliminate duplicates Z: 55 50.001 2.211 0.930 0.603 0.963 0.685 CB 1.501 55 residues pruned to eliminate duplicates Z: 41 53.856 2.306 1.178 0.639 0.925 0.775 CB 1.609 41 residues pruned to eliminate duplicates Z: 54 51.271 2.234 1.012 0.598 0.925 0.660 CB 1.543 54 residues pruned to eliminate duplicates Z: 53 57.401 2.263 1.121 0.609 0.942 0.750 CB 1.588 53 residues pruned to eliminate duplicates Z: 114 94.294 2.337 1.060 0.658 0.938 0.708 CB 1.697 114 residues pruned to eliminate duplicates Z: 116 90.666 2.331 1.010 0.658 0.939 0.704 CB 1.660 116 residues pruned to eliminate duplicates Z: 97 82.378 2.301 1.158 0.634 0.885 0.688 CB 1.687 97 residues pruned to eliminate duplicates Z: 111 93.930 2.319 1.183 0.624 0.918 0.655 CB 1.715 111 residues pruned to eliminate duplicates Z: 53 50.789 2.263 0.992 0.593 0.942 0.654 CB 1.517 53 residues pruned to eliminate duplicates Z: 112 79.080 2.237 1.131 0.615 0.901 0.595 CB 1.567 112 residues pruned to eliminate duplicates Z: 104 90.457 2.324 1.158 0.624 0.942 0.670 CB 1.679 104 residues pruned to eliminate duplicates Z: 103 89.263 2.324 1.154 0.674 0.931 0.627 CB 1.615 103 residues pruned to eliminate duplicates Z: 52 59.121 2.257 1.183 0.621 0.980 0.627 CB 1.529 52 residues pruned to eliminate duplicates Z: 53 60.577 2.281 1.320 0.611 0.942 0.635 CB 1.516 53 residues pruned to eliminate duplicates Z: 15 51.386 2.357 1.576 0.920 0.929 0.429 CB 1.715 15 residues pruned to eliminate duplicates Z: 53 56.780 2.242 1.214 0.621 0.923 0.481 CB 1.533 53 residues pruned to eliminate duplicates Z: 54 58.617 2.242 1.151 0.618 1.000 0.623 CB 1.493 54 residues pruned to eliminate duplicates Z: 54 54.833 2.235 1.169 0.617 0.943 0.623 CB 1.475 54 residues pruned to eliminate duplicates Z: 30 33.385 2.096 1.170 0.555 0.931 0.448 CB 1.388 30 residues pruned to eliminate duplicates Z: 113 97.922 2.353 1.213 0.655 0.929 0.634 CB 1.656 113 residues pruned to eliminate duplicates Z: 105 90.848 2.311 1.195 0.650 0.942 0.567 CB 1.620 105 residues pruned to eliminate duplicates Z: 54 54.891 2.258 1.161 0.575 0.943 0.623 CB 1.523 54 residues pruned to eliminate duplicates Z: 6 2.663 1.531 0.671 0.298 0.600 0.400 CB 0.973 6 residues pruned to eliminate duplicates Z: 53 55.624 2.248 1.125 0.609 0.981 0.615 CB 1.484 53 residues pruned to eliminate duplicates Z: 102 94.617 2.305 1.188 0.658 0.970 0.634 CB 1.661 102 residues pruned to eliminate duplicates Z: 116 100.791 2.320 1.169 0.690 0.948 0.678 CB 1.656 116 residues pruned to eliminate duplicates Z: 109 89.281 2.300 1.145 0.631 0.963 0.593 CB 1.599 109 residues pruned to eliminate duplicates Z: 101 92.735 2.348 1.156 0.661 0.950 0.610 CB 1.661 101 residues pruned to eliminate duplicates Z: 78 67.237 2.261 1.130 0.582 0.961 0.519 CB 1.530 78 residues pruned to eliminate duplicates Z: 52 51.457 2.240 1.166 0.599 0.902 0.510 CB 1.498 52 residues pruned to eliminate duplicates Z: 57 49.044 2.205 1.034 0.584 0.893 0.679 CB 1.510 57 residues pruned to eliminate duplicates Z: 110 83.830 2.292 1.231 0.598 0.881 0.624 CB 1.624 110 residues pruned to eliminate duplicates Z: 106 93.528 2.287 1.205 0.651 0.962 0.629 CB 1.635 106 residues pruned to eliminate duplicates Z: 15 16.873 2.022 0.792 0.577 0.929 0.643 CB 1.244 14 residues pruned to eliminate duplicates Z: 8 12.287 1.795 0.721 0.843 1.000 0.571 CB 1.119 8 residues pruned to eliminate duplicates Z: 37 41.894 2.217 1.103 0.597 0.917 0.417 CB 1.489 37 residues pruned to eliminate duplicates Z: 55 54.340 2.227 1.208 0.591 0.926 0.500 CB 1.489 55 residues pruned to eliminate duplicates Z: 53 59.006 2.226 1.206 0.621 0.962 0.635 CB 1.546 53 residues pruned to eliminate duplicates 226 residues left after pruning, divided into chains as follows: A: 226 CC for partial structure against native data = 43.17 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.727, Connect. = 0.780 for dens.mod. cycle 1 = 0.300, Contrast = 0.840, Connect. = 0.806 for dens.mod. cycle 2 = 0.300, Contrast = 1.010, Connect. = 0.826 for dens.mod. cycle 3 = 0.300, Contrast = 1.037, Connect. = 0.827 for dens.mod. cycle 4 = 0.300, Contrast = 1.060, Connect. = 0.828 for dens.mod. cycle 5 = 0.300, Contrast = 1.067, Connect. = 0.829 for dens.mod. cycle 6 = 0.300, Contrast = 1.074, Connect. = 0.830 for dens.mod. cycle 7 = 0.300, Contrast = 1.076, Connect. = 0.830 for dens.mod. cycle 8 = 0.300, Contrast = 1.077, Connect. = 0.831 for dens.mod. cycle 9 = 0.300, Contrast = 1.076, Connect. = 0.831 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1523 peaks > 0.5 sigma used to seed fragment search Space for about 526 unique residues taking solvent into account 286 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 41.481 2.408 1.209 0.849 0.867 0.733 CA 1.722 B: 6 11.482 1.933 0.885 0.643 0.800 0.800 O 1.541 C: 15 33.105 2.284 0.881 0.774 1.000 0.857 CB 1.616 D: 16 49.264 2.390 1.337 0.882 1.000 0.667 CA 1.648 16 residues pruned to eliminate duplicates E: 16 54.822 2.338 1.665 0.890 1.000 0.800 CB 1.635 16 residues pruned to eliminate duplicates F: 15 48.508 2.531 1.264 0.868 0.929 0.786 CA 1.781 15 residues pruned to eliminate duplicates G: 16 26.121 2.231 0.697 0.722 0.933 0.867 CA 1.561 16 residues pruned to eliminate duplicates H: 54 55.284 2.246 1.227 0.607 0.906 0.547 CB 1.515 I: 10 26.008 2.259 0.832 0.855 1.000 0.889 CB 1.545 10 residues pruned to eliminate duplicates J: 14 50.404 2.514 1.321 0.902 1.000 0.923 CA 1.709 14 residues pruned to eliminate duplicates K: 15 56.912 2.507 1.583 0.897 1.000 0.714 CB 1.681 16 residues pruned to eliminate duplicates L: 14 55.681 2.550 1.508 0.911 0.923 0.462 CB 1.854 14 residues pruned to eliminate duplicates M: 15 26.002 2.198 0.604 0.881 1.000 0.929 CA 1.427 N: 16 37.446 2.336 1.079 0.849 0.933 0.933 CA 1.581 16 residues pruned to eliminate duplicates O: 11 13.518 1.938 0.651 0.734 0.900 0.500 CB 1.203 10 residues pruned to eliminate duplicates P: 28 52.466 2.198 1.140 0.897 0.963 0.815 CA 1.595 Q: 42 25.224 2.100 0.862 0.325 0.878 0.439 CB 1.390 R: 14 36.035 2.216 0.983 0.848 0.923 0.769 CA 1.828 S: 19 20.732 2.063 0.804 0.429 0.889 0.611 CA 1.590 18 residues pruned to eliminate duplicates T: 17 35.544 2.195 0.846 0.902 1.000 1.000 CA 1.563 17 residues pruned to eliminate duplicates U: 16 48.484 2.361 1.362 0.883 1.000 0.800 CA 1.623 16 residues pruned to eliminate duplicates V: 14 42.603 2.393 1.176 0.929 0.923 0.769 CA 1.720 14 residues pruned to eliminate duplicates W: 18 32.887 2.224 0.989 0.762 0.824 0.765 CA 1.735 13 residues pruned to eliminate duplicates X: 26 51.546 2.363 0.895 0.893 0.920 0.880 CA 1.796 26 residues pruned to eliminate duplicates Y: 12 35.651 2.463 0.921 0.895 1.000 0.818 CA 1.628 15 residues pruned to eliminate duplicates Z: 13 33.732 2.436 0.907 0.913 1.000 0.917 CA 1.483 12 residues pruned to eliminate duplicates Z: 26 50.837 2.354 1.018 0.857 0.960 0.720 CB 1.643 27 residues pruned to eliminate duplicates Z: 16 37.995 2.295 0.984 0.949 1.000 0.933 CA 1.487 16 residues pruned to eliminate duplicates Z: 14 36.895 2.376 0.940 0.919 1.000 0.846 CA 1.565 13 residues pruned to eliminate duplicates Z: 86 71.265 2.305 1.013 0.554 0.918 0.647 CB 1.724 54 residues pruned to eliminate duplicates Z: 13 34.591 2.268 0.883 0.888 1.000 0.667 CA 1.683 13 residues pruned to eliminate duplicates Z: 25 61.676 2.417 1.085 0.926 1.000 0.958 CA 1.751 27 residues pruned to eliminate duplicates Z: 14 37.350 2.173 1.046 0.902 1.000 0.692 CA 1.663 14 residues pruned to eliminate duplicates Z: 15 32.030 2.095 1.226 0.861 0.786 0.643 N 1.717 15 residues pruned to eliminate duplicates Z: 14 58.513 2.529 1.469 0.931 1.000 0.692 CA 1.816 14 residues pruned to eliminate duplicates Z: 8 23.530 2.001 1.198 0.713 1.000 0.571 C 1.668 8 residues pruned to eliminate duplicates Z: 13 37.737 2.418 1.100 0.915 1.000 0.917 CA 1.516 13 residues pruned to eliminate duplicates Z: 9 16.394 2.016 0.623 0.743 0.875 0.500 CA 1.629 9 residues pruned to eliminate duplicates Z: 26 46.775 2.313 0.890 0.894 0.960 0.880 CA 1.599 26 residues pruned to eliminate duplicates Z: 9 23.921 2.063 0.929 0.742 1.000 0.500 CB 1.711 10 residues pruned to eliminate duplicates Z: 32 41.204 2.176 1.033 0.663 1.000 0.677 CB 1.438 32 residues pruned to eliminate duplicates Z: 17 28.560 2.015 1.031 0.860 0.938 0.438 CB 1.368 17 residues pruned to eliminate duplicates Z: 25 59.399 2.414 1.056 0.901 1.000 0.792 CB 1.743 25 residues pruned to eliminate duplicates Z: 25 48.992 2.393 0.750 0.936 0.958 0.917 CB 1.735 25 residues pruned to eliminate duplicates Z: 11 9.676 1.863 0.953 0.440 0.800 0.500 CB 1.118 Z: 13 42.576 2.193 1.236 0.906 1.000 0.500 CB 1.783 13 residues pruned to eliminate duplicates Z: 15 36.647 2.158 1.178 0.846 0.929 0.643 CB 1.668 15 residues pruned to eliminate duplicates Z: 16 17.060 2.204 0.505 0.674 0.933 0.533 CB 1.212 16 residues pruned to eliminate duplicates Z: 13 28.283 2.329 0.837 0.856 1.000 0.667 CA 1.407 13 residues pruned to eliminate duplicates Z: 16 47.725 2.291 1.678 0.853 0.867 0.600 CA 1.713 16 residues pruned to eliminate duplicates Z: 15 49.283 2.373 1.169 0.941 1.000 0.857 CA 1.775 15 residues pruned to eliminate duplicates Z: 16 48.020 2.278 1.211 0.917 1.000 0.800 CB 1.738 16 residues pruned to eliminate duplicates Z: 26 56.632 2.359 1.130 0.911 0.960 0.760 CB 1.664 26 residues pruned to eliminate duplicates Z: 10 14.744 1.912 0.492 0.832 1.000 0.778 CA 1.294 10 residues pruned to eliminate duplicates Z: 17 38.162 2.158 1.036 0.897 1.000 0.812 CA 1.555 17 residues pruned to eliminate duplicates Z: 27 57.245 2.256 1.307 0.906 0.962 0.885 CB 1.596 27 residues pruned to eliminate duplicates Z: 14 32.938 2.320 0.808 0.928 1.000 0.923 CA 1.526 14 residues pruned to eliminate duplicates Z: 26 46.914 2.384 0.777 0.907 0.960 0.840 CA 1.640 26 residues pruned to eliminate duplicates Z: 16 50.625 2.331 1.521 0.895 0.933 0.467 CA 1.708 16 residues pruned to eliminate duplicates Z: 43 43.087 2.304 1.026 0.504 0.857 0.595 CB 1.656 43 residues pruned to eliminate duplicates Z: 13 36.950 2.356 0.907 0.830 1.000 0.750 CA 1.784 13 residues pruned to eliminate duplicates Z: 59 77.954 2.360 1.143 0.736 0.948 0.707 CA 1.727 57 residues pruned to eliminate duplicates Z: 25 43.269 2.377 0.606 0.905 1.000 0.833 CA 1.646 25 residues pruned to eliminate duplicates Z: 25 61.175 2.407 1.057 0.911 1.000 0.833 CA 1.788 25 residues pruned to eliminate duplicates Z: 13 15.012 2.057 0.740 0.505 0.917 0.417 CB 1.315 13 residues pruned to eliminate duplicates Z: 89 70.865 2.307 1.039 0.553 0.886 0.591 CB 1.721 92 residues pruned to eliminate duplicates Z: 15 27.991 2.199 0.746 0.833 0.929 0.714 CA 1.574 15 residues pruned to eliminate duplicates Z: 25 50.376 2.395 0.851 0.898 0.958 0.875 CA 1.731 25 residues pruned to eliminate duplicates Z: 11 6.953 1.834 0.752 0.320 0.600 0.500 O 1.392 Z: 67 67.717 2.362 1.068 0.556 0.924 0.682 CB 1.749 68 residues pruned to eliminate duplicates Z: 7 9.262 1.953 0.472 0.668 0.833 0.667 CA 1.352 7 residues pruned to eliminate duplicates Z: 16 43.677 2.321 1.215 0.886 0.933 0.800 CA 1.696 16 residues pruned to eliminate duplicates Z: 26 47.837 2.368 0.834 0.912 0.920 0.840 CA 1.696 26 residues pruned to eliminate duplicates Z: 15 46.169 2.381 1.365 0.861 0.929 0.643 CB 1.734 15 residues pruned to eliminate duplicates Z: 24 64.200 2.419 1.250 0.949 1.000 0.870 CA 1.697 24 residues pruned to eliminate duplicates Z: 15 37.713 2.341 0.940 0.919 1.000 0.857 CA 1.564 15 residues pruned to eliminate duplicates Z: 16 44.237 2.277 1.302 0.951 1.000 0.800 CA 1.502 16 residues pruned to eliminate duplicates Z: 89 79.189 2.332 1.134 0.575 0.920 0.670 CB 1.715 109 residues pruned to eliminate duplicates Z: 25 48.724 2.391 0.735 0.894 1.000 0.917 CA 1.721 25 residues pruned to eliminate duplicates Z: 14 15.777 2.121 0.509 0.387 1.000 0.538 CA 1.542 Z: 15 36.304 2.374 0.818 0.928 1.000 0.929 CA 1.574 15 residues pruned to eliminate duplicates Z: 26 55.722 2.374 0.978 0.882 0.960 0.840 CB 1.789 26 residues pruned to eliminate duplicates Z: 44 50.166 2.370 1.040 0.559 0.907 0.744 CB 1.647 44 residues pruned to eliminate duplicates Z: 41 64.320 2.338 0.909 0.835 1.000 0.725 CB 1.706 44 residues pruned to eliminate duplicates Z: 105 91.616 2.324 1.180 0.646 0.942 0.663 CB 1.641 102 residues pruned to eliminate duplicates Z: 9 18.770 2.186 0.620 0.837 1.000 0.750 CA 1.401 9 residues pruned to eliminate duplicates Z: 15 48.285 2.441 1.239 0.894 0.929 0.857 CA 1.824 15 residues pruned to eliminate duplicates Z: 78 62.558 2.311 0.970 0.537 0.909 0.584 CB 1.660 78 residues pruned to eliminate duplicates Z: 7 18.165 2.048 1.284 0.684 0.833 0.667 CB 1.607 Z: 15 29.977 2.282 0.925 0.840 0.929 0.714 CA 1.466 15 residues pruned to eliminate duplicates Z: 42 45.700 2.303 1.093 0.512 0.902 0.659 CB 1.622 43 residues pruned to eliminate duplicates Z: 66 61.682 2.366 0.952 0.538 0.908 0.646 CB 1.759 67 residues pruned to eliminate duplicates Z: 26 57.372 2.354 0.959 0.923 1.000 0.880 CA 1.749 26 residues pruned to eliminate duplicates Z: 26 48.943 2.372 0.849 0.891 0.960 0.920 CA 1.671 26 residues pruned to eliminate duplicates Z: 48 66.479 2.342 1.185 0.645 0.936 0.660 CA 1.768 47 residues pruned to eliminate duplicates Z: 33 53.669 2.346 0.843 0.828 0.938 0.781 CB 1.762 33 residues pruned to eliminate duplicates Z: 15 12.619 1.957 0.550 0.476 0.857 0.643 CB 1.329 13 residues pruned to eliminate duplicates Z: 68 65.201 2.329 1.037 0.561 0.910 0.731 CB 1.737 68 residues pruned to eliminate duplicates Z: 44 45.127 2.273 1.017 0.484 0.907 0.581 CB 1.682 43 residues pruned to eliminate duplicates Z: 15 30.651 2.212 0.903 0.860 1.000 0.714 CA 1.431 15 residues pruned to eliminate duplicates Z: 13 10.796 2.055 0.635 0.603 0.833 0.667 CB 1.009 11 residues pruned to eliminate duplicates Z: 45 41.962 2.314 0.935 0.498 0.886 0.705 CB 1.598 45 residues pruned to eliminate duplicates Z: 8 7.706 1.816 -0.025 0.729 1.000 0.571 CA 1.338 Z: 22 20.171 2.066 0.936 0.322 0.857 0.619 CB 1.563 15 residues pruned to eliminate duplicates Z: 17 38.607 2.171 1.109 0.834 0.938 0.688 CA 1.684 17 residues pruned to eliminate duplicates Z: 10 7.430 1.787 0.747 0.267 0.778 0.222 CB 1.329 9 residues pruned to eliminate duplicates Z: 49 42.225 2.265 0.995 0.471 0.875 0.625 CB 1.588 45 residues pruned to eliminate duplicates Z: 48 35.283 2.205 0.850 0.471 0.851 0.553 CB 1.527 48 residues pruned to eliminate duplicates Z: 14 35.761 2.361 1.004 0.905 1.000 0.846 CA 1.493 14 residues pruned to eliminate duplicates Z: 42 38.326 2.286 0.898 0.493 0.878 0.659 CB 1.582 42 residues pruned to eliminate duplicates Z: 50 63.105 2.344 1.150 0.689 0.898 0.551 CB 1.676 50 residues pruned to eliminate duplicates Z: 16 52.029 2.281 1.643 0.924 0.933 0.667 CA 1.677 16 residues pruned to eliminate duplicates Z: 12 16.395 1.821 0.916 0.858 1.000 0.818 CB 1.043 12 residues pruned to eliminate duplicates Z: 67 60.122 2.333 0.983 0.518 0.909 0.606 CB 1.728 67 residues pruned to eliminate duplicates Z: 42 38.252 2.276 0.731 0.513 0.878 0.585 CB 1.704 42 residues pruned to eliminate duplicates Z: 46 31.956 2.107 0.975 0.476 0.800 0.511 CB 1.467 46 residues pruned to eliminate duplicates Z: 59 43.248 2.147 0.896 0.468 0.931 0.690 CB 1.547 80 residues pruned to eliminate duplicates Z: 43 43.164 2.262 1.013 0.497 0.929 0.714 CB 1.579 43 residues pruned to eliminate duplicates Z: 15 42.046 2.365 1.108 0.865 0.929 0.857 CB 1.778 15 residues pruned to eliminate duplicates 6 1.958 1.704 0.612 0.359 0.600 0.400 N 0.619 ? Z: 6 9.933 2.188 0.754 0.473 0.800 0.800 O 1.486 7 residues pruned to eliminate duplicates Z: 14 64.774 2.554 1.615 0.886 1.000 0.769 CA 1.940 14 residues pruned to eliminate duplicates Z: 66 60.567 2.278 0.973 0.591 0.938 0.708 CB 1.633 66 residues pruned to eliminate duplicates Z: 88 73.220 2.367 0.916 0.581 0.920 0.713 CB 1.741 88 residues pruned to eliminate duplicates Z: 10 19.357 2.155 0.601 0.839 1.000 0.889 CA 1.397 10 residues pruned to eliminate duplicates Z: 6 7.937 1.742 0.176 0.806 1.000 0.800 CA 1.327 6 residues pruned to eliminate duplicates Z: 9 16.419 1.922 0.592 0.771 1.000 0.750 CA 1.492 9 residues pruned to eliminate duplicates Z: 9 26.661 2.311 1.248 0.902 1.000 0.750 CB 1.293 9 residues pruned to eliminate duplicates Z: 15 54.750 2.363 1.455 0.921 1.000 0.714 CB 1.774 15 residues pruned to eliminate duplicates Z: 138 93.432 2.311 0.956 0.585 0.942 0.672 CB 1.728 159 residues pruned to eliminate duplicates Z: 24 64.364 2.414 1.190 0.933 1.000 0.783 CA 1.771 24 residues pruned to eliminate duplicates Z: 41 24.044 2.103 0.721 0.376 0.800 0.550 CB 1.498 49 residues pruned to eliminate duplicates Z: 46 37.640 2.205 0.955 0.463 0.867 0.644 CB 1.560 46 residues pruned to eliminate duplicates Z: 14 36.519 2.208 1.101 0.858 0.923 0.538 CB 1.742 14 residues pruned to eliminate duplicates Z: 25 58.101 2.408 1.025 0.912 1.000 0.958 CA 1.722 25 residues pruned to eliminate duplicates Z: 76 65.820 2.286 1.209 0.546 0.920 0.613 CB 1.563 76 residues pruned to eliminate duplicates Z: 9 7.634 1.859 0.475 0.432 0.750 0.625 CB 1.408 9 residues pruned to eliminate duplicates Z: 53 50.105 2.267 0.965 0.565 0.923 0.692 CB 1.587 54 residues pruned to eliminate duplicates Z: 48 47.059 2.278 1.043 0.510 0.936 0.681 CB 1.560 48 residues pruned to eliminate duplicates Z: 8 7.181 1.970 0.455 0.538 0.714 0.286 CA 1.277 Z: 11 19.217 2.040 0.858 0.671 0.900 0.900 CB 1.522 Z: 22 21.147 2.293 0.875 0.332 0.857 0.619 CB 1.506 22 residues pruned to eliminate duplicates Z: 7 13.072 1.981 0.444 0.886 1.000 1.000 CA 1.347 7 residues pruned to eliminate duplicates Z: 31 23.265 2.091 0.749 0.410 0.900 0.467 CB 1.418 39 residues pruned to eliminate duplicates Z: 9 23.289 2.308 1.008 0.857 1.000 0.625 CB 1.310 9 residues pruned to eliminate duplicates Z: 17 48.740 2.212 1.530 0.917 1.000 0.562 CA 1.537 17 residues pruned to eliminate duplicates Z: 13 32.391 2.252 0.695 0.913 1.000 0.750 CA 1.734 13 residues pruned to eliminate duplicates Z: 47 50.203 2.318 0.953 0.599 0.891 0.609 CA 1.669 47 residues pruned to eliminate duplicates Z: 53 50.446 2.230 0.927 0.645 0.904 0.712 CB 1.572 53 residues pruned to eliminate duplicates Z: 6 19.825 2.044 1.042 0.816 1.000 0.800 C 1.614 6 residues pruned to eliminate duplicates Z: 68 61.028 2.340 0.982 0.523 0.925 0.701 CB 1.698 68 residues pruned to eliminate duplicates Z: 29 28.009 2.107 0.937 0.571 0.821 0.607 CB 1.474 40 residues pruned to eliminate duplicates Z: 10 17.281 2.127 0.402 0.795 1.000 0.778 CA 1.492 10 residues pruned to eliminate duplicates Z: 69 66.713 2.324 1.047 0.532 0.926 0.676 CB 1.778 69 residues pruned to eliminate duplicates Z: 26 50.236 2.367 0.915 0.894 0.960 0.800 CA 1.656 26 residues pruned to eliminate duplicates Z: 12 31.547 2.330 0.845 0.846 1.000 0.727 CA 1.644 12 residues pruned to eliminate duplicates Z: 48 61.777 2.356 1.089 0.654 0.915 0.638 CB 1.734 48 residues pruned to eliminate duplicates Z: 23 39.726 2.217 0.944 0.716 0.955 0.773 CB 1.694 Z: 54 55.552 2.215 1.234 0.618 0.906 0.585 CB 1.523 53 residues pruned to eliminate duplicates Z: 7 5.565 1.906 0.473 0.293 0.667 0.500 CB 1.531 Z: 24 12.911 2.018 0.437 0.356 0.826 0.522 CB 1.313 Z: 8 7.873 1.736 0.143 0.860 1.000 0.571 CA 1.103 8 residues pruned to eliminate duplicates Z: 7 4.407 1.657 0.677 0.589 0.833 0.667 N 0.713 Z: 13 7.965 1.826 0.702 0.330 0.750 0.500 CB 1.187 Z: 10 21.597 2.247 0.507 0.837 1.000 0.778 CA 1.590 10 residues pruned to eliminate duplicates Z: 10 28.819 2.250 1.227 0.807 1.000 0.778 CB 1.467 10 residues pruned to eliminate duplicates Z: 47 40.965 2.219 0.939 0.491 0.913 0.609 CB 1.552 47 residues pruned to eliminate duplicates Z: 13 18.527 2.011 0.857 0.448 1.000 0.667 CB 1.511 7 residues pruned to eliminate duplicates Z: 16 33.498 2.270 0.836 0.905 1.000 0.733 CA 1.477 16 residues pruned to eliminate duplicates Z: 9 10.487 1.647 0.390 0.844 1.000 0.625 CB 1.205 9 residues pruned to eliminate duplicates Z: 52 54.889 2.251 1.125 0.613 0.961 0.725 CB 1.503 52 residues pruned to eliminate duplicates Z: 10 3.844 1.888 0.163 0.444 0.667 0.556 CB 0.928 Z: 52 55.856 2.299 0.986 0.602 0.902 0.627 CB 1.724 52 residues pruned to eliminate duplicates Z: 53 51.807 2.240 0.966 0.645 0.923 0.673 CB 1.544 53 residues pruned to eliminate duplicates Z: 29 35.920 2.235 1.099 0.533 0.857 0.393 CB 1.635 29 residues pruned to eliminate duplicates Z: 14 9.526 1.668 0.701 0.470 0.769 0.462 CB 1.248 Z: 21 13.941 2.119 0.432 0.336 0.850 0.500 CB 1.446 21 residues pruned to eliminate duplicates Z: 8 16.799 2.276 0.491 0.860 1.000 0.857 CB 1.375 8 residues pruned to eliminate duplicates Z: 50 49.418 2.237 1.190 0.597 0.898 0.633 CB 1.463 50 residues pruned to eliminate duplicates Z: 9 6.081 1.850 0.164 0.472 1.000 0.375 CB 1.027 9 residues pruned to eliminate duplicates Z: 21 45.523 2.420 1.258 0.580 0.950 0.550 CB 1.817 21 residues pruned to eliminate duplicates Z: 9 9.531 1.746 0.270 0.891 1.000 0.625 CB 1.092 9 residues pruned to eliminate duplicates Z: 18 21.882 2.014 0.443 0.927 0.941 0.765 CA 1.359 18 residues pruned to eliminate duplicates Z: 7 3.959 1.542 0.523 0.534 0.667 0.667 CA 0.998 Z: 9 14.971 2.057 0.559 0.784 0.875 0.875 CB 1.469 9 residues pruned to eliminate duplicates Z: 53 55.730 2.238 1.229 0.634 0.942 0.615 CB 1.451 54 residues pruned to eliminate duplicates Z: 46 61.995 2.352 0.947 0.743 0.956 0.844 CA 1.699 46 residues pruned to eliminate duplicates Z: 15 53.488 2.414 1.470 0.950 1.000 0.643 CB 1.654 15 residues pruned to eliminate duplicates Z: 46 58.532 2.288 1.194 0.653 0.956 0.733 CB 1.577 46 residues pruned to eliminate duplicates Z: 90 87.973 2.362 1.047 0.685 0.944 0.764 CB 1.724 90 residues pruned to eliminate duplicates Z: 115 93.370 2.338 0.992 0.667 0.965 0.754 CB 1.668 115 residues pruned to eliminate duplicates Z: 88 67.233 2.324 0.860 0.595 0.885 0.736 CB 1.720 118 residues pruned to eliminate duplicates Z: 15 6.720 1.850 0.562 0.299 0.786 0.357 CB 0.989 Z: 6 3.690 1.757 0.902 0.294 0.600 0.200 CA 1.036 Z: 6 2.495 1.740 0.419 0.389 0.800 0.600 CB 0.636 Z: 65 60.046 2.317 0.958 0.570 0.906 0.688 CB 1.707 65 residues pruned to eliminate duplicates Z: 6 3.190 1.637 0.198 0.346 0.800 0.600 CB 1.075 Z: 6 2.036 1.372 0.193 0.480 0.800 0.400 CB 0.710 Z: 36 41.086 2.137 1.075 0.526 0.914 0.543 CB 1.669 36 residues pruned to eliminate duplicates Z: 9 8.523 1.959 0.364 0.447 0.875 0.625 CB 1.361 Z: 32 32.322 2.289 0.997 0.420 0.871 0.645 CB 1.586 32 residues pruned to eliminate duplicates Z: 6 2.390 1.392 0.519 0.377 0.600 0.400 CA 0.961 Z: 24 37.685 2.015 0.989 0.816 0.957 0.565 CA 1.558 24 residues pruned to eliminate duplicates Z: 59 59.463 2.274 1.020 0.638 0.914 0.603 CB 1.634 59 residues pruned to eliminate duplicates Z: 22 25.761 2.201 1.002 0.410 0.905 0.810 CB 1.549 22 residues pruned to eliminate duplicates Z: 46 36.664 2.223 0.871 0.416 0.911 0.578 CB 1.575 69 residues pruned to eliminate duplicates Z: 15 6.985 1.729 0.629 0.239 0.643 0.214 N 1.395 15 residues pruned to eliminate duplicates Z: 18 20.822 2.256 0.768 0.414 0.882 0.765 CB 1.569 18 residues pruned to eliminate duplicates Z: 19 22.197 2.066 0.928 0.501 0.944 0.611 CB 1.389 19 residues pruned to eliminate duplicates Z: 27 12.295 2.049 0.363 0.293 0.769 0.577 CB 1.415 17 residues pruned to eliminate duplicates Z: 46 39.386 2.224 0.945 0.464 0.889 0.622 CB 1.583 46 residues pruned to eliminate duplicates Z: 31 46.526 2.267 1.036 0.680 0.900 0.767 CB 1.732 31 residues pruned to eliminate duplicates Z: 31 33.294 2.086 0.872 0.562 0.900 0.533 CA 1.628 38 residues pruned to eliminate duplicates Z: 49 76.172 2.427 1.104 0.749 0.979 0.875 CA 1.761 49 residues pruned to eliminate duplicates Z: 11 32.074 2.131 0.991 0.885 1.000 1.000 CA 1.727 Z: 7 15.574 1.948 1.119 0.722 1.000 0.667 CA 1.260 7 residues pruned to eliminate duplicates Z: 25 33.059 2.119 0.919 0.642 0.917 0.750 CA 1.586 25 residues pruned to eliminate duplicates Z: 16 21.513 2.046 0.969 0.443 0.933 0.800 CB 1.566 16 residues pruned to eliminate duplicates Z: 9 2.848 1.545 0.411 0.312 0.625 0.500 N 0.910 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 88 77.877 2.353 1.092 0.564 0.920 0.690 CB 1.733 99 residues pruned to eliminate duplicates Z: 17 33.329 2.315 1.129 0.651 0.812 0.500 CA 1.807 17 residues pruned to eliminate duplicates Z: 67 62.096 2.381 0.972 0.522 0.924 0.652 CB 1.723 67 residues pruned to eliminate duplicates Z: 67 59.565 2.369 0.966 0.518 0.894 0.606 CB 1.730 67 residues pruned to eliminate duplicates Z: 69 62.931 2.334 1.003 0.519 0.912 0.647 CB 1.756 73 residues pruned to eliminate duplicates Z: 13 38.208 2.255 0.968 0.867 1.000 0.667 CA 1.818 13 residues pruned to eliminate duplicates Z: 67 62.361 2.386 1.000 0.537 0.894 0.712 CB 1.736 67 residues pruned to eliminate duplicates Z: 77 71.179 2.372 1.090 0.528 0.921 0.618 CB 1.738 77 residues pruned to eliminate duplicates Z: 67 57.033 2.349 0.933 0.513 0.894 0.621 CB 1.708 67 residues pruned to eliminate duplicates Z: 68 67.664 2.350 1.114 0.536 0.910 0.687 CB 1.765 68 residues pruned to eliminate duplicates Z: 66 65.621 2.389 1.028 0.542 0.923 0.631 CB 1.748 66 residues pruned to eliminate duplicates Z: 88 72.968 2.339 1.082 0.554 0.885 0.655 CB 1.722 88 residues pruned to eliminate duplicates Z: 67 63.182 2.375 0.984 0.528 0.924 0.606 CB 1.737 67 residues pruned to eliminate duplicates Z: 86 78.289 2.384 1.043 0.566 0.941 0.612 CB 1.738 89 residues pruned to eliminate duplicates Z: 6 19.650 1.932 1.203 0.825 1.000 0.800 CA 1.558 6 residues pruned to eliminate duplicates Z: 68 63.843 2.352 1.096 0.547 0.896 0.567 CB 1.688 68 residues pruned to eliminate duplicates Z: 66 67.925 2.387 1.060 0.551 0.923 0.677 CB 1.765 66 residues pruned to eliminate duplicates Z: 65 68.180 2.401 1.019 0.567 0.922 0.656 CB 1.787 65 residues pruned to eliminate duplicates Z: 67 65.366 2.374 1.059 0.542 0.909 0.621 CB 1.738 67 residues pruned to eliminate duplicates Z: 88 75.634 2.350 1.032 0.576 0.920 0.678 CB 1.717 88 residues pruned to eliminate duplicates Z: 89 76.134 2.342 1.031 0.567 0.932 0.670 CB 1.716 89 residues pruned to eliminate duplicates Z: 94 77.337 2.354 1.049 0.547 0.914 0.667 CB 1.737 119 residues pruned to eliminate duplicates Z: 67 64.353 2.387 0.999 0.525 0.924 0.636 CB 1.752 67 residues pruned to eliminate duplicates Z: 64 70.570 2.407 1.082 0.574 0.921 0.714 CB 1.795 64 residues pruned to eliminate duplicates Z: 87 73.699 2.345 1.031 0.556 0.919 0.686 CB 1.720 87 residues pruned to eliminate duplicates Z: 87 80.332 2.371 1.059 0.561 0.953 0.663 CB 1.753 87 residues pruned to eliminate duplicates Z: 66 66.701 2.393 0.973 0.557 0.938 0.708 CB 1.766 66 residues pruned to eliminate duplicates Z: 66 69.149 2.395 1.048 0.558 0.923 0.646 CB 1.790 66 residues pruned to eliminate duplicates Z: 68 67.303 2.349 1.082 0.537 0.925 0.672 CB 1.752 68 residues pruned to eliminate duplicates Z: 89 75.665 2.329 1.009 0.558 0.932 0.648 CB 1.748 89 residues pruned to eliminate duplicates Z: 67 67.100 2.378 1.069 0.553 0.924 0.697 CB 1.725 67 residues pruned to eliminate duplicates Z: 76 72.476 2.358 1.096 0.570 0.920 0.693 CB 1.720 76 residues pruned to eliminate duplicates Z: 74 64.793 2.354 1.003 0.510 0.904 0.671 CB 1.762 74 residues pruned to eliminate duplicates Z: 83 68.313 2.336 0.991 0.530 0.927 0.573 CB 1.699 98 residues pruned to eliminate duplicates Z: 88 71.429 2.344 1.044 0.552 0.908 0.655 CB 1.674 88 residues pruned to eliminate duplicates Z: 78 66.087 2.305 1.053 0.531 0.922 0.623 CB 1.674 88 residues pruned to eliminate duplicates Z: 89 77.806 2.347 1.045 0.573 0.932 0.705 CB 1.729 89 residues pruned to eliminate duplicates Z: 65 70.653 2.397 1.058 0.556 0.938 0.672 CB 1.809 65 residues pruned to eliminate duplicates Z: 6 4.962 1.691 0.768 0.236 0.800 0.800 N 1.261 6 residues pruned to eliminate duplicates Z: 86 79.235 2.388 1.033 0.581 0.918 0.729 CB 1.785 86 residues pruned to eliminate duplicates Z: 67 67.045 2.386 1.040 0.545 0.924 0.652 CB 1.755 66 residues pruned to eliminate duplicates Z: 6 3.956 1.635 0.523 0.440 0.600 0.400 CA 1.260 6 residues pruned to eliminate duplicates Z: 21 26.940 2.252 0.932 0.515 0.850 0.650 CB 1.605 21 residues pruned to eliminate duplicates Z: 67 70.852 2.346 1.100 0.545 0.939 0.652 CB 1.803 67 residues pruned to eliminate duplicates Z: 66 68.575 2.389 1.019 0.566 0.923 0.754 CB 1.792 67 residues pruned to eliminate duplicates Z: 7 6.479 1.801 0.318 0.392 1.000 0.500 CB 1.250 7 residues pruned to eliminate duplicates Z: 67 64.519 2.353 1.081 0.524 0.909 0.576 CB 1.742 67 residues pruned to eliminate duplicates Z: 88 75.846 2.353 1.047 0.564 0.908 0.621 CB 1.747 88 residues pruned to eliminate duplicates Z: 32 34.145 2.307 1.024 0.416 0.903 0.645 CB 1.588 32 residues pruned to eliminate duplicates Z: 65 71.398 2.406 1.026 0.562 0.953 0.672 CB 1.808 65 residues pruned to eliminate duplicates Z: 41 22.140 2.113 0.703 0.329 0.850 0.500 CB 1.381 41 residues pruned to eliminate duplicates Z: 29 18.408 2.128 0.812 0.272 0.786 0.500 CB 1.488 29 residues pruned to eliminate duplicates Z: 38 24.724 2.154 0.774 0.336 0.838 0.405 CB 1.520 38 residues pruned to eliminate duplicates Z: 37 31.322 2.173 1.020 0.352 0.917 0.500 CB 1.523 37 residues pruned to eliminate duplicates Z: 39 27.978 2.148 0.838 0.357 0.895 0.526 CB 1.499 39 residues pruned to eliminate duplicates Z: 38 27.985 2.202 0.837 0.360 0.838 0.622 CB 1.578 38 residues pruned to eliminate duplicates Z: 32 29.065 2.257 0.799 0.405 0.903 0.613 CB 1.572 32 residues pruned to eliminate duplicates Z: 88 75.141 2.353 1.031 0.573 0.908 0.690 CB 1.730 88 residues pruned to eliminate duplicates Z: 42 43.835 2.309 1.008 0.489 0.902 0.683 CB 1.655 42 residues pruned to eliminate duplicates Z: 65 59.799 2.339 0.967 0.562 0.891 0.672 CB 1.717 65 residues pruned to eliminate duplicates Z: 41 40.871 2.320 0.908 0.510 0.900 0.650 CB 1.606 41 residues pruned to eliminate duplicates Z: 43 42.092 2.308 0.878 0.475 0.929 0.690 CB 1.656 43 residues pruned to eliminate duplicates Z: 44 42.847 2.287 0.992 0.481 0.907 0.674 CB 1.611 44 residues pruned to eliminate duplicates Z: 75 69.646 2.375 0.983 0.558 0.919 0.716 CB 1.769 75 residues pruned to eliminate duplicates Z: 32 32.477 2.268 1.041 0.420 0.903 0.742 CB 1.516 32 residues pruned to eliminate duplicates Z: 12 21.667 2.223 1.150 0.585 0.818 0.545 CA 1.539 Z: 7 9.407 1.978 1.357 0.242 0.667 0.500 CA 1.665 7 residues pruned to eliminate duplicates Z: 89 73.408 2.349 1.020 0.562 0.886 0.659 CB 1.751 101 residues pruned to eliminate duplicates Z: 56 38.183 2.127 0.900 0.453 0.855 0.564 CB 1.564 56 residues pruned to eliminate duplicates Z: 87 68.612 2.269 0.957 0.574 0.919 0.698 CB 1.689 87 residues pruned to eliminate duplicates Z: 44 43.683 2.297 1.019 0.468 0.907 0.698 CB 1.637 44 residues pruned to eliminate duplicates Z: 65 39.901 2.212 0.762 0.453 0.859 0.625 CB 1.564 65 residues pruned to eliminate duplicates Z: 43 42.704 2.313 0.942 0.493 0.905 0.667 CB 1.632 43 residues pruned to eliminate duplicates Z: 76 64.518 2.289 1.126 0.521 0.907 0.693 CB 1.655 76 residues pruned to eliminate duplicates Z: 49 45.225 2.256 1.040 0.463 0.896 0.646 CB 1.644 49 residues pruned to eliminate duplicates Z: 42 41.783 2.321 0.918 0.493 0.902 0.756 CB 1.636 42 residues pruned to eliminate duplicates Z: 44 38.055 2.267 0.877 0.472 0.884 0.721 CB 1.588 44 residues pruned to eliminate duplicates Z: 43 40.643 2.272 0.935 0.473 0.929 0.667 CB 1.579 43 residues pruned to eliminate duplicates Z: 44 39.920 2.237 0.918 0.475 0.930 0.651 CB 1.565 44 residues pruned to eliminate duplicates Z: 23 40.037 2.257 0.988 0.676 1.000 0.591 CB 1.617 Z: 6 2.697 1.633 0.300 0.370 0.600 0.200 CB 1.089 Z: 6 2.134 1.391 0.848 0.163 0.600 0.600 CA 0.933 Z: 6 6.756 1.860 0.632 0.336 0.800 0.600 CA 1.489 5 residues pruned to eliminate duplicates Z: 10 9.576 1.969 0.410 0.579 0.889 0.778 CA 1.199 Z: 9 11.686 2.063 0.433 0.593 0.875 0.500 CB 1.461 8 residues pruned to eliminate duplicates Z: 8 12.601 1.818 0.693 0.711 0.857 0.714 N 1.491 10 residues pruned to eliminate duplicates Z: 8 12.538 1.937 0.679 0.671 0.857 0.714 CA 1.451 8 residues pruned to eliminate duplicates Z: 29 17.781 2.110 0.685 0.344 0.750 0.536 CB 1.493 16 residues pruned to eliminate duplicates Z: 7 19.113 2.152 1.076 0.691 0.833 0.500 CA 1.760 13 residues pruned to eliminate duplicates Z: 8 12.274 2.070 0.772 0.579 0.857 0.286 CB 1.368 8 residues pruned to eliminate duplicates Z: 27 20.329 2.172 0.587 0.332 0.885 0.538 CB 1.572 21 residues pruned to eliminate duplicates Z: 7 3.135 1.500 0.212 0.366 1.000 1.000 CB 0.814 7 residues pruned to eliminate duplicates Z: 27 20.067 2.167 0.688 0.325 0.885 0.538 CB 1.474 28 residues pruned to eliminate duplicates Z: 7 9.035 1.793 0.909 0.543 1.000 1.000 CA 1.033 7 residues pruned to eliminate duplicates Z: 25 27.335 2.267 0.784 0.385 0.958 0.667 CB 1.627 28 residues pruned to eliminate duplicates Z: 6 5.335 1.770 0.690 0.371 0.800 0.400 CA 1.145 6 residues pruned to eliminate duplicates Z: 22 18.980 2.227 0.473 0.400 0.905 0.571 CB 1.551 22 residues pruned to eliminate duplicates Z: 7 4.002 1.456 1.077 0.283 0.667 0.333 CA 1.036 7 residues pruned to eliminate duplicates Z: 23 15.682 1.990 0.756 0.361 0.909 0.455 CB 1.222 48 residues pruned to eliminate duplicates Z: 25 22.815 2.150 0.771 0.383 0.875 0.542 CB 1.582 Z: 6 3.739 1.366 1.509 0.248 0.600 0.200 N 1.087 6 residues pruned to eliminate duplicates Z: 25 36.171 2.186 1.018 0.630 0.917 0.542 CB 1.616 47 residues pruned to eliminate duplicates Z: 16 30.229 2.210 1.064 0.579 0.933 0.667 CB 1.699 16 residues pruned to eliminate duplicates Z: 15 24.615 2.252 0.771 0.639 0.857 0.786 CB 1.690 15 residues pruned to eliminate duplicates Z: 62 65.627 2.352 1.027 0.601 0.918 0.705 CB 1.743 62 residues pruned to eliminate duplicates Z: 15 26.821 2.316 0.713 0.694 0.929 0.643 CB 1.630 15 residues pruned to eliminate duplicates Z: 16 28.513 2.196 1.060 0.702 1.000 0.667 CB 1.353 16 residues pruned to eliminate duplicates Z: 63 68.498 2.337 1.012 0.662 0.935 0.726 CA 1.703 63 residues pruned to eliminate duplicates Z: 46 56.538 2.297 0.850 0.760 0.956 0.800 CB 1.647 46 residues pruned to eliminate duplicates Z: 62 72.658 2.343 1.087 0.690 0.918 0.754 CB 1.742 62 residues pruned to eliminate duplicates Z: 62 79.777 2.395 1.041 0.718 1.000 0.705 CB 1.716 62 residues pruned to eliminate duplicates Z: 15 34.966 2.257 1.211 0.632 1.000 0.643 CB 1.655 15 residues pruned to eliminate duplicates Z: 62 75.694 2.399 0.900 0.715 0.984 0.721 CA 1.779 62 residues pruned to eliminate duplicates Z: 63 82.677 2.421 1.175 0.704 0.952 0.742 CB 1.741 63 residues pruned to eliminate duplicates Z: 64 71.405 2.377 0.881 0.694 0.968 0.810 CB 1.740 64 residues pruned to eliminate duplicates Z: 51 70.338 2.420 0.962 0.735 0.940 0.920 CA 1.805 51 residues pruned to eliminate duplicates Z: 60 68.467 2.372 0.936 0.663 0.966 0.763 CB 1.728 60 residues pruned to eliminate duplicates Z: 62 74.696 2.392 1.068 0.706 0.918 0.738 CB 1.746 62 residues pruned to eliminate duplicates Z: 63 77.553 2.394 1.061 0.706 0.952 0.774 CA 1.739 63 residues pruned to eliminate duplicates Z: 45 59.180 2.337 0.936 0.765 0.932 0.795 CB 1.673 45 residues pruned to eliminate duplicates Z: 89 80.537 2.329 1.073 0.649 0.920 0.705 CB 1.682 89 residues pruned to eliminate duplicates Z: 84 67.317 2.299 0.927 0.562 0.916 0.651 CA 1.714 109 residues pruned to eliminate duplicates Z: 58 75.845 2.418 0.990 0.750 0.947 0.807 CB 1.762 58 residues pruned to eliminate duplicates Z: 51 74.716 2.388 1.139 0.718 0.960 0.700 CB 1.769 51 residues pruned to eliminate duplicates Z: 70 72.417 2.334 1.104 0.645 0.942 0.696 CB 1.647 99 residues pruned to eliminate duplicates Z: 52 74.594 2.423 1.168 0.707 0.922 0.824 CA 1.787 52 residues pruned to eliminate duplicates Z: 104 91.934 2.352 1.141 0.645 0.942 0.738 CB 1.668 104 residues pruned to eliminate duplicates Z: 45 56.628 2.324 0.943 0.716 0.909 0.750 CB 1.710 45 residues pruned to eliminate duplicates Z: 85 64.741 2.339 0.933 0.578 0.893 0.726 CB 1.623 85 residues pruned to eliminate duplicates Z: 53 67.182 2.379 1.086 0.708 0.942 0.673 CB 1.650 53 residues pruned to eliminate duplicates Z: 51 72.271 2.405 1.019 0.726 0.960 0.800 CA 1.788 51 residues pruned to eliminate duplicates Z: 34 52.717 2.308 0.988 0.781 0.909 0.758 CB 1.717 34 residues pruned to eliminate duplicates Z: 47 43.376 2.201 0.809 0.684 0.891 0.609 CA 1.522 47 residues pruned to eliminate duplicates Z: 62 78.595 2.434 1.031 0.719 0.934 0.770 CA 1.787 62 residues pruned to eliminate duplicates Z: 50 80.198 2.449 1.158 0.746 0.959 0.776 CA 1.814 50 residues pruned to eliminate duplicates Z: 86 71.804 2.342 1.036 0.586 0.882 0.600 CB 1.704 86 residues pruned to eliminate duplicates Z: 103 88.616 2.356 1.077 0.656 0.931 0.725 CB 1.666 103 residues pruned to eliminate duplicates Z: 60 82.007 2.412 1.106 0.738 0.949 0.695 CB 1.788 60 residues pruned to eliminate duplicates Z: 51 74.816 2.423 1.163 0.722 0.920 0.760 CA 1.795 51 residues pruned to eliminate duplicates Z: 62 76.035 2.374 1.125 0.708 0.934 0.721 CA 1.709 62 residues pruned to eliminate duplicates Z: 51 75.796 2.427 1.154 0.739 0.940 0.720 CB 1.761 51 residues pruned to eliminate duplicates Z: 25 41.525 2.439 1.163 0.558 0.875 0.625 CB 1.736 25 residues pruned to eliminate duplicates Z: 117 91.181 2.325 1.066 0.657 0.948 0.629 CB 1.607 117 residues pruned to eliminate duplicates Z: 65 69.209 2.321 1.133 0.645 0.906 0.609 CB 1.683 65 residues pruned to eliminate duplicates Z: 62 77.962 2.390 1.077 0.695 0.951 0.754 CB 1.770 62 residues pruned to eliminate duplicates Z: 63 69.001 2.317 1.104 0.632 0.887 0.645 CB 1.789 63 residues pruned to eliminate duplicates Z: 61 74.991 2.403 1.017 0.725 0.950 0.700 CB 1.717 61 residues pruned to eliminate duplicates Z: 62 79.102 2.398 1.085 0.713 0.951 0.738 CB 1.757 62 residues pruned to eliminate duplicates Z: 51 75.034 2.428 1.226 0.725 0.900 0.660 CB 1.781 51 residues pruned to eliminate duplicates Z: 62 80.465 2.416 1.130 0.707 0.951 0.738 CB 1.744 62 residues pruned to eliminate duplicates Z: 63 85.361 2.386 1.106 0.731 0.984 0.661 CB 1.780 63 residues pruned to eliminate duplicates Z: 49 80.460 2.459 1.191 0.740 0.958 0.792 CA 1.813 49 residues pruned to eliminate duplicates Z: 103 85.669 2.321 1.072 0.659 0.931 0.706 CB 1.634 103 residues pruned to eliminate duplicates Z: 49 82.595 2.453 1.262 0.735 0.979 0.667 CB 1.777 49 residues pruned to eliminate duplicates Z: 102 82.781 2.350 1.015 0.647 0.911 0.733 CB 1.665 102 residues pruned to eliminate duplicates Z: 50 80.746 2.442 1.257 0.724 0.959 0.673 CB 1.782 50 residues pruned to eliminate duplicates Z: 105 86.361 2.324 1.067 0.646 0.942 0.692 CB 1.633 105 residues pruned to eliminate duplicates Z: 60 72.868 2.384 1.203 0.673 0.915 0.729 CB 1.683 60 residues pruned to eliminate duplicates Z: 62 80.815 2.408 1.189 0.707 0.934 0.721 CA 1.741 62 residues pruned to eliminate duplicates Z: 53 51.433 2.263 1.033 0.637 0.904 0.712 CB 1.509 53 residues pruned to eliminate duplicates Z: 54 56.607 2.259 1.147 0.604 0.943 0.717 CB 1.539 54 residues pruned to eliminate duplicates Z: 32 64.400 2.391 1.279 0.734 0.968 0.774 CB 1.777 32 residues pruned to eliminate duplicates Z: 52 60.582 2.298 1.091 0.621 0.961 0.784 CB 1.639 52 residues pruned to eliminate duplicates Z: 54 54.623 2.263 1.033 0.615 0.925 0.698 CB 1.582 54 residues pruned to eliminate duplicates Z: 90 92.372 2.391 1.164 0.693 0.933 0.719 CB 1.701 90 residues pruned to eliminate duplicates Z: 102 92.436 2.344 1.126 0.677 0.960 0.683 CB 1.632 102 residues pruned to eliminate duplicates Z: 109 89.766 2.336 1.075 0.645 0.935 0.694 CB 1.665 109 residues pruned to eliminate duplicates Z: 115 94.098 2.319 1.123 0.666 0.939 0.632 CB 1.635 115 residues pruned to eliminate duplicates Z: 53 59.444 2.277 1.187 0.604 0.962 0.635 CB 1.560 53 residues pruned to eliminate duplicates Z: 9 20.352 2.205 1.172 0.845 0.875 0.625 CB 1.276 9 residues pruned to eliminate duplicates Z: 39 58.107 2.336 1.120 0.677 0.947 0.816 CB 1.708 39 residues pruned to eliminate duplicates Z: 113 91.461 2.321 1.118 0.641 0.920 0.679 CB 1.676 113 residues pruned to eliminate duplicates Z: 54 55.624 2.235 1.131 0.603 0.962 0.717 CB 1.511 54 residues pruned to eliminate duplicates Z: 42 50.105 2.303 1.097 0.640 0.902 0.634 CB 1.575 42 residues pruned to eliminate duplicates Z: 157 115.402 2.344 1.237 0.643 0.910 0.654 CB 1.694 156 residues pruned to eliminate duplicates Z: 13 17.018 2.054 0.955 0.677 0.750 0.583 CB 1.385 13 residues pruned to eliminate duplicates Z: 40 56.041 2.315 1.134 0.664 0.949 0.718 CB 1.645 40 residues pruned to eliminate duplicates Z: 55 54.375 2.230 1.042 0.569 0.944 0.685 CB 1.609 55 residues pruned to eliminate duplicates Z: 54 50.311 2.210 1.027 0.572 0.943 0.679 CB 1.525 54 residues pruned to eliminate duplicates Z: 101 87.203 2.340 1.034 0.636 0.940 0.690 CB 1.716 101 residues pruned to eliminate duplicates Z: 53 57.251 2.265 1.016 0.636 0.942 0.788 CB 1.624 53 residues pruned to eliminate duplicates Z: 90 92.291 2.397 1.123 0.689 0.955 0.775 CB 1.693 90 residues pruned to eliminate duplicates Z: 53 52.170 2.286 1.011 0.588 0.923 0.712 CB 1.568 53 residues pruned to eliminate duplicates Z: 59 40.597 2.070 0.929 0.505 0.897 0.569 CA 1.481 59 residues pruned to eliminate duplicates Z: 156 77.886 2.258 0.904 0.541 0.897 0.613 CB 1.558 156 residues pruned to eliminate duplicates Z: 54 53.519 2.241 1.049 0.575 0.981 0.642 CB 1.517 54 residues pruned to eliminate duplicates Z: 54 54.268 2.262 0.986 0.586 0.962 0.698 CB 1.587 54 residues pruned to eliminate duplicates Z: 56 48.043 2.192 1.074 0.591 0.891 0.727 CB 1.466 56 residues pruned to eliminate duplicates Z: 55 55.353 2.249 1.054 0.586 0.926 0.667 CB 1.621 55 residues pruned to eliminate duplicates Z: 39 60.864 2.329 1.256 0.684 0.974 0.789 CB 1.631 39 residues pruned to eliminate duplicates Z: 95 96.019 2.354 1.166 0.701 0.936 0.670 CA 1.726 95 residues pruned to eliminate duplicates Z: 52 62.392 2.309 1.159 0.621 0.980 0.686 CB 1.595 53 residues pruned to eliminate duplicates Z: 17 40.134 2.364 1.277 0.803 0.938 0.312 CB 1.527 17 residues pruned to eliminate duplicates Z: 48 50.758 2.249 1.092 0.578 0.936 0.702 CB 1.559 48 residues pruned to eliminate duplicates Z: 42 54.039 2.284 1.302 0.646 0.927 0.537 CB 1.511 42 residues pruned to eliminate duplicates Z: 53 55.349 2.268 1.202 0.616 0.885 0.635 CB 1.557 53 residues pruned to eliminate duplicates Z: 53 58.309 2.268 1.209 0.616 0.942 0.577 CB 1.535 53 residues pruned to eliminate duplicates Z: 52 60.608 2.283 1.244 0.600 0.980 0.588 CB 1.536 52 residues pruned to eliminate duplicates Z: 53 53.443 2.248 1.161 0.607 0.923 0.538 CB 1.493 53 residues pruned to eliminate duplicates Z: 52 61.679 2.302 1.267 0.622 0.941 0.647 CB 1.568 52 residues pruned to eliminate duplicates Z: 6 6.092 1.871 0.841 0.295 0.600 0.600 N 1.658 6 residues pruned to eliminate duplicates Z: 53 62.397 2.277 1.274 0.606 0.981 0.750 CB 1.541 53 residues pruned to eliminate duplicates Z: 52 50.135 2.203 0.976 0.592 0.961 0.627 CB 1.537 52 residues pruned to eliminate duplicates Z: 21 19.719 2.082 0.841 0.390 0.900 0.450 CB 1.436 21 residues pruned to eliminate duplicates Z: 71 64.953 2.270 1.240 0.556 0.914 0.557 CB 1.582 71 residues pruned to eliminate duplicates Z: 53 59.155 2.285 1.201 0.610 0.942 0.577 CB 1.560 53 residues pruned to eliminate duplicates Z: 58 47.909 2.169 1.112 0.534 0.895 0.579 CB 1.498 58 residues pruned to eliminate duplicates Z: 8 12.644 1.782 0.774 0.890 1.000 0.429 CA 1.087 7 residues pruned to eliminate duplicates Z: 8 12.338 1.753 0.686 0.906 1.000 0.714 CA 1.122 8 residues pruned to eliminate duplicates Z: 8 10.645 1.663 0.899 0.771 1.000 0.571 CA 1.003 8 residues pruned to eliminate duplicates 189 residues left after pruning, divided into chains as follows: A: 6 B: 183 CC for partial structure against native data = 35.58 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.692, Connect. = 0.758 for dens.mod. cycle 1 = 0.300, Contrast = 0.812, Connect. = 0.791 for dens.mod. cycle 2 = 0.300, Contrast = 0.971, Connect. = 0.818 for dens.mod. cycle 3 = 0.300, Contrast = 1.000, Connect. = 0.821 for dens.mod. cycle 4 = 0.300, Contrast = 1.026, Connect. = 0.823 for dens.mod. cycle 5 = 0.300, Contrast = 1.035, Connect. = 0.824 for dens.mod. cycle 6 = 0.300, Contrast = 1.044, Connect. = 0.825 for dens.mod. cycle 7 = 0.300, Contrast = 1.047, Connect. = 0.826 for dens.mod. cycle 8 = 0.300, Contrast = 1.050, Connect. = 0.827 for dens.mod. cycle 9 = 0.300, Contrast = 1.050, Connect. = 0.827 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1552 peaks > 0.5 sigma used to seed fragment search Space for about 526 unique residues taking solvent into account 284 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 49.523 2.377 1.421 0.835 0.933 0.733 CA 1.783 B: 16 46.777 2.410 1.269 0.904 0.933 0.867 CB 1.686 16 residues pruned to eliminate duplicates C: 14 34.289 2.374 0.997 0.708 0.923 0.846 CA 1.799 D: 16 42.609 2.367 0.924 0.902 1.000 0.800 CA 1.724 16 residues pruned to eliminate duplicates E: 15 44.959 2.504 1.061 0.882 0.929 0.857 CA 1.815 15 residues pruned to eliminate duplicates F: 14 45.588 2.544 1.006 0.922 1.000 1.000 CA 1.743 15 residues pruned to eliminate duplicates G: 15 50.337 2.518 1.364 0.837 0.929 0.500 CA 1.820 16 residues pruned to eliminate duplicates H: 16 41.707 2.405 1.283 0.834 0.867 0.600 CB 1.696 16 residues pruned to eliminate duplicates I: 15 42.104 2.423 0.941 0.940 1.000 0.929 CA 1.662 J: 53 57.412 2.322 0.974 0.573 0.904 0.519 CB 1.791 14 residues pruned to eliminate duplicates K: 26 58.929 2.372 1.227 0.901 0.920 0.720 CB 1.732 L: 19 31.900 2.169 1.058 0.762 0.833 0.722 CA 1.602 19 residues pruned to eliminate duplicates M: 14 37.917 2.363 1.076 0.908 1.000 0.923 CA 1.523 14 residues pruned to eliminate duplicates N: 10 24.977 2.272 0.960 0.824 1.000 0.889 CB 1.412 O: 16 42.534 2.378 1.350 0.824 0.867 0.333 CB 1.713 16 residues pruned to eliminate duplicates P: 12 13.015 2.128 0.676 0.430 0.909 0.636 CB 1.301 12 residues pruned to eliminate duplicates Q: 8 18.218 2.261 0.511 0.773 1.000 0.571 CB 1.582 8 residues pruned to eliminate duplicates R: 15 28.757 2.297 0.777 0.827 0.929 0.786 CA 1.528 15 residues pruned to eliminate duplicates S: 26 53.072 2.398 1.064 0.893 0.920 0.880 CA 1.674 26 residues pruned to eliminate duplicates T: 27 56.721 2.321 1.086 0.883 1.000 0.769 CB 1.661 26 residues pruned to eliminate duplicates U: 32 32.370 2.217 1.122 0.436 0.903 0.677 CB 1.461 V: 26 61.460 2.391 1.281 0.868 0.960 0.680 CB 1.716 27 residues pruned to eliminate duplicates W: 15 47.074 2.485 1.206 0.866 0.929 0.786 CA 1.809 14 residues pruned to eliminate duplicates X: 16 35.574 2.372 1.007 0.813 0.867 0.733 CA 1.695 16 residues pruned to eliminate duplicates Y: 13 46.148 2.423 1.307 0.932 1.000 0.833 CA 1.664 13 residues pruned to eliminate duplicates Z: 26 56.276 2.345 1.051 0.902 0.960 0.760 CB 1.738 26 residues pruned to eliminate duplicates Z: 15 49.201 2.408 1.283 0.875 0.929 0.571 CB 1.873 15 residues pruned to eliminate duplicates Z: 16 43.521 2.317 1.055 0.930 1.000 0.933 CA 1.650 15 residues pruned to eliminate duplicates Z: 7 7.269 1.795 0.873 0.355 0.833 0.500 CB 1.239 Z: 14 30.253 2.169 0.802 0.876 1.000 0.692 CA 1.560 14 residues pruned to eliminate duplicates Z: 16 47.718 2.337 1.355 0.930 1.000 0.867 CA 1.566 16 residues pruned to eliminate duplicates Z: 13 32.759 2.440 0.943 0.847 1.000 0.750 CA 1.481 13 residues pruned to eliminate duplicates Z: 27 61.166 2.309 1.349 0.883 0.962 0.808 CB 1.663 27 residues pruned to eliminate duplicates Z: 16 42.909 2.331 0.997 0.901 1.000 0.867 CA 1.699 16 residues pruned to eliminate duplicates Z: 16 34.426 2.171 0.791 0.830 0.933 0.667 CA 1.842 16 residues pruned to eliminate duplicates Z: 14 33.858 2.366 0.851 0.926 1.000 0.846 CA 1.503 14 residues pruned to eliminate duplicates Z: 16 35.885 2.265 0.956 0.863 0.933 0.733 CB 1.644 16 residues pruned to eliminate duplicates Z: 18 42.789 2.252 1.105 0.794 0.882 0.647 CB 1.917 18 residues pruned to eliminate duplicates Z: 18 38.389 2.161 1.041 0.752 0.941 0.529 CA 1.791 18 residues pruned to eliminate duplicates Z: 65 72.166 2.389 0.975 0.685 0.922 0.750 CA 1.750 57 residues pruned to eliminate duplicates Z: 8 16.973 2.142 0.695 0.855 0.857 0.857 CB 1.522 8 residues pruned to eliminate duplicates Z: 15 51.229 2.432 1.329 0.867 0.929 0.571 CB 1.904 15 residues pruned to eliminate duplicates Z: 26 54.117 2.416 0.985 0.898 0.960 0.840 CA 1.682 26 residues pruned to eliminate duplicates Z: 26 62.714 2.392 1.262 0.898 0.960 0.680 CB 1.727 26 residues pruned to eliminate duplicates Z: 26 56.450 2.400 1.100 0.908 0.960 0.800 CA 1.657 26 residues pruned to eliminate duplicates Z: 14 54.851 2.564 1.117 0.910 1.000 0.308 CB 1.989 14 residues pruned to eliminate duplicates Z: 15 26.796 2.075 0.564 0.849 0.929 0.714 O 1.761 15 residues pruned to eliminate duplicates Z: 12 17.832 2.092 0.706 0.603 0.909 0.455 CB 1.502 12 residues pruned to eliminate duplicates Z: 18 36.328 2.071 1.169 0.816 0.882 0.588 N 1.690 18 residues pruned to eliminate duplicates Z: 9 14.730 2.189 0.305 0.876 1.000 0.875 CA 1.324 9 residues pruned to eliminate duplicates Z: 25 52.168 2.456 0.951 0.913 0.917 0.833 CA 1.716 25 residues pruned to eliminate duplicates Z: 19 39.474 2.178 1.057 0.751 0.889 0.611 CA 1.867 19 residues pruned to eliminate duplicates Z: 8 8.398 1.850 0.873 0.476 0.714 0.571 C 1.313 Z: 52 74.613 2.394 1.172 0.728 0.941 0.686 CB 1.738 52 residues pruned to eliminate duplicates Z: 24 45.993 2.434 0.686 0.913 1.000 0.870 CA 1.655 24 residues pruned to eliminate duplicates Z: 14 38.689 2.320 1.075 0.913 1.000 0.846 CA 1.578 14 residues pruned to eliminate duplicates Z: 26 49.990 2.377 0.879 0.858 0.960 0.840 CA 1.717 26 residues pruned to eliminate duplicates Z: 32 60.777 2.435 1.143 0.757 0.935 0.903 CA 1.779 24 residues pruned to eliminate duplicates Z: 26 47.020 2.386 0.820 0.911 0.920 0.880 CA 1.668 26 residues pruned to eliminate duplicates Z: 11 13.114 1.681 0.773 0.672 0.900 0.500 CB 1.319 11 residues pruned to eliminate duplicates Z: 16 31.906 2.320 0.683 0.943 1.000 0.933 CA 1.461 16 residues pruned to eliminate duplicates Z: 12 21.455 2.090 1.291 0.641 0.818 0.636 CB 1.448 Z: 26 66.491 2.406 1.248 0.904 1.000 0.880 CA 1.751 26 residues pruned to eliminate duplicates Z: 6 3.975 1.822 0.420 0.477 0.600 0.600 N 1.172 Z: 14 30.514 2.315 0.689 0.930 1.000 0.923 CA 1.513 14 residues pruned to eliminate duplicates Z: 68 66.725 2.336 1.097 0.561 0.910 0.567 CB 1.722 101 residues pruned to eliminate duplicates Z: 10 4.225 1.699 0.790 0.248 0.556 0.222 N 1.115 13 residues pruned to eliminate duplicates Z: 65 69.825 2.408 1.044 0.557 0.953 0.594 CB 1.760 65 residues pruned to eliminate duplicates Z: 27 51.570 2.272 1.086 0.905 0.962 0.923 CA 1.579 27 residues pruned to eliminate duplicates Z: 27 49.414 2.271 1.072 0.888 0.962 0.846 CA 1.542 27 residues pruned to eliminate duplicates Z: 10 22.152 2.265 0.627 0.827 1.000 0.667 CB 1.509 10 residues pruned to eliminate duplicates Z: 12 29.580 2.405 0.817 0.889 0.909 0.818 CA 1.617 12 residues pruned to eliminate duplicates Z: 16 44.037 2.318 1.279 0.922 0.933 0.667 CA 1.622 16 residues pruned to eliminate duplicates Z: 53 57.512 2.301 1.176 0.621 0.942 0.692 CB 1.508 35 residues pruned to eliminate duplicates Z: 26 54.222 2.392 1.006 0.907 0.960 0.880 CA 1.672 26 residues pruned to eliminate duplicates Z: 23 18.901 2.144 0.752 0.314 0.909 0.545 CB 1.450 Z: 9 7.116 2.017 0.554 0.343 0.625 0.375 N 1.523 Z: 16 51.726 2.343 1.331 0.915 1.000 0.867 CA 1.728 16 residues pruned to eliminate duplicates Z: 26 60.292 2.344 1.375 0.909 0.960 0.520 CB 1.601 26 residues pruned to eliminate duplicates Z: 16 57.188 2.329 1.494 0.949 1.000 0.867 CB 1.755 16 residues pruned to eliminate duplicates Z: 16 30.475 2.327 0.822 0.883 0.867 0.800 CA 1.548 16 residues pruned to eliminate duplicates Z: 9 8.832 1.644 0.615 0.566 0.750 0.500 C 1.470 9 residues pruned to eliminate duplicates Z: 47 60.629 2.369 1.009 0.638 0.935 0.674 CA 1.766 47 residues pruned to eliminate duplicates Z: 14 37.527 2.387 1.211 0.904 0.923 0.769 CA 1.521 14 residues pruned to eliminate duplicates Z: 16 36.089 2.229 0.790 0.923 1.000 0.933 CA 1.641 16 residues pruned to eliminate duplicates Z: 54 47.932 2.234 1.087 0.523 0.906 0.660 CB 1.525 66 residues pruned to eliminate duplicates Z: 26 48.664 2.417 0.830 0.881 0.960 0.880 CA 1.660 26 residues pruned to eliminate duplicates Z: 15 58.980 2.426 1.544 0.929 1.000 0.857 CA 1.787 15 residues pruned to eliminate duplicates Z: 25 40.950 2.328 0.801 0.705 0.917 0.792 CA 1.805 25 residues pruned to eliminate duplicates Z: 54 50.602 2.247 1.065 0.559 0.925 0.717 CB 1.530 77 residues pruned to eliminate duplicates Z: 28 26.300 2.137 0.891 0.466 0.852 0.667 CB 1.523 28 residues pruned to eliminate duplicates Z: 25 56.258 2.442 0.943 0.912 1.000 0.792 CA 1.715 25 residues pruned to eliminate duplicates Z: 13 15.950 1.937 0.308 0.800 0.917 0.667 CB 1.525 13 residues pruned to eliminate duplicates Z: 14 38.451 2.385 1.045 0.944 1.000 0.923 CA 1.514 14 residues pruned to eliminate duplicates Z: 15 47.662 2.387 1.384 0.909 0.929 0.643 CA 1.711 15 residues pruned to eliminate duplicates Z: 104 85.501 2.365 0.966 0.648 0.942 0.806 CB 1.675 103 residues pruned to eliminate duplicates Z: 25 63.713 2.409 1.237 0.917 1.000 0.833 CA 1.703 25 residues pruned to eliminate duplicates Z: 24 58.018 2.432 0.993 0.935 1.000 0.913 CA 1.740 24 residues pruned to eliminate duplicates Z: 16 42.504 2.333 1.046 0.925 1.000 0.867 CA 1.613 16 residues pruned to eliminate duplicates Z: 19 23.214 2.118 0.804 0.572 0.889 0.611 CA 1.502 19 residues pruned to eliminate duplicates Z: 15 34.559 2.317 0.954 0.869 0.929 0.714 CA 1.605 15 residues pruned to eliminate duplicates Z: 11 20.679 2.087 0.718 0.817 1.000 0.900 CB 1.385 11 residues pruned to eliminate duplicates Z: 14 23.799 2.101 1.013 0.869 0.846 0.462 CB 1.347 14 residues pruned to eliminate duplicates Z: 11 8.325 1.986 0.309 0.464 0.800 0.500 CB 1.313 6 residues pruned to eliminate duplicates Z: 20 32.192 2.210 0.753 0.655 0.947 0.632 CB 1.743 19 residues pruned to eliminate duplicates Z: 65 64.180 2.397 0.976 0.568 0.922 0.703 CB 1.722 68 residues pruned to eliminate duplicates Z: 11 6.139 1.872 0.425 0.362 0.800 0.600 CB 1.055 4 residues pruned to eliminate duplicates Z: 25 50.769 2.424 0.878 0.917 0.958 0.917 CA 1.676 25 residues pruned to eliminate duplicates Z: 10 11.413 2.031 0.717 0.615 0.778 0.778 CA 1.258 10 residues pruned to eliminate duplicates Z: 116 90.762 2.334 1.058 0.628 0.939 0.696 CB 1.663 116 residues pruned to eliminate duplicates Z: 9 10.457 1.760 0.297 0.909 1.000 0.875 CB 1.149 9 residues pruned to eliminate duplicates Z: 43 39.568 2.184 1.052 0.469 0.952 0.690 CB 1.477 Z: 9 21.180 2.362 1.115 0.883 0.875 0.750 CB 1.239 9 residues pruned to eliminate duplicates Z: 67 64.254 2.373 0.996 0.535 0.924 0.667 CB 1.746 67 residues pruned to eliminate duplicates Z: 17 17.633 2.020 0.856 0.460 0.812 0.688 CB 1.507 17 residues pruned to eliminate duplicates Z: 26 64.946 2.341 1.399 0.915 0.960 0.520 CA 1.702 26 residues pruned to eliminate duplicates Z: 14 18.369 1.888 0.986 0.680 0.923 0.769 CB 1.248 13 residues pruned to eliminate duplicates Z: 23 14.969 2.141 0.871 0.303 0.773 0.545 CB 1.284 23 residues pruned to eliminate duplicates Z: 25 28.020 2.073 0.890 0.658 0.875 0.667 CB 1.442 26 residues pruned to eliminate duplicates Z: 11 17.631 2.087 0.498 0.838 1.000 0.900 CB 1.333 11 residues pruned to eliminate duplicates Z: 32 20.487 2.009 0.904 0.290 0.839 0.581 CB 1.451 6 residues pruned to eliminate duplicates Z: 10 13.507 1.991 0.776 0.419 0.889 0.778 CB 1.558 Z: 76 68.323 2.356 1.107 0.574 0.867 0.627 CB 1.708 76 residues pruned to eliminate duplicates Z: 9 11.054 1.660 0.772 0.649 1.000 0.500 CA 1.156 9 residues pruned to eliminate duplicates Z: 102 94.101 2.389 1.109 0.671 0.941 0.683 CB 1.686 102 residues pruned to eliminate duplicates Z: 88 72.949 2.312 1.035 0.570 0.931 0.644 CB 1.668 85 residues pruned to eliminate duplicates Z: 40 54.551 2.317 0.950 0.677 0.974 0.769 CB 1.686 40 residues pruned to eliminate duplicates Z: 16 39.931 2.316 0.912 0.920 1.000 0.933 CA 1.640 16 residues pruned to eliminate duplicates Z: 23 30.923 2.010 1.185 0.635 0.955 0.727 CB 1.386 23 residues pruned to eliminate duplicates Z: 10 26.544 2.276 0.829 0.837 1.000 0.889 CB 1.591 10 residues pruned to eliminate duplicates Z: 8 6.473 1.936 0.086 0.417 0.857 0.571 CB 1.480 8 residues pruned to eliminate duplicates Z: 14 39.114 2.403 1.041 0.940 1.000 1.000 CA 1.535 14 residues pruned to eliminate duplicates Z: 12 20.802 2.067 0.901 0.658 0.909 0.727 CB 1.516 12 residues pruned to eliminate duplicates Z: 11 21.087 2.065 1.070 0.665 0.900 0.800 CB 1.489 11 residues pruned to eliminate duplicates Z: 9 6.671 1.755 0.011 0.808 0.875 0.500 CA 1.162 8 residues pruned to eliminate duplicates Z: 17 34.724 2.079 1.252 0.837 0.750 0.375 C 1.849 17 residues pruned to eliminate duplicates Z: 18 44.303 2.133 1.590 0.894 0.941 0.412 CB 1.482 18 residues pruned to eliminate duplicates Z: 37 29.297 2.214 0.748 0.367 0.861 0.639 CB 1.690 37 residues pruned to eliminate duplicates Z: 20 46.033 2.381 1.142 0.678 0.947 0.579 CA 1.855 20 residues pruned to eliminate duplicates Z: 10 20.121 2.207 0.548 0.843 1.000 0.778 CB 1.461 10 residues pruned to eliminate duplicates Z: 16 50.608 2.293 1.404 0.930 1.000 0.667 CB 1.658 16 residues pruned to eliminate duplicates Z: 33 57.969 2.356 1.074 0.801 0.938 0.625 CA 1.720 33 residues pruned to eliminate duplicates Z: 10 15.169 1.886 0.996 0.788 0.778 0.222 CB 1.340 10 residues pruned to eliminate duplicates Z: 67 62.878 2.381 1.015 0.524 0.909 0.621 CB 1.733 67 residues pruned to eliminate duplicates Z: 8 2.763 1.506 0.555 0.211 0.571 0.429 CB 1.098 Z: 9 10.927 2.068 0.395 0.815 0.750 0.750 CB 1.358 9 residues pruned to eliminate duplicates Z: 52 52.040 2.251 1.029 0.632 0.961 0.706 CB 1.468 52 residues pruned to eliminate duplicates Z: 17 14.879 2.165 0.702 0.299 0.875 0.625 CB 1.444 17 residues pruned to eliminate duplicates Z: 24 25.252 2.116 0.493 0.660 0.870 0.652 CB 1.652 24 residues pruned to eliminate duplicates Z: 20 14.986 1.808 0.757 0.352 0.842 0.579 CA 1.508 20 residues pruned to eliminate duplicates Z: 77 70.850 2.346 1.100 0.528 0.947 0.618 CB 1.694 77 residues pruned to eliminate duplicates Z: 54 47.857 2.247 1.033 0.615 0.887 0.660 CB 1.456 54 residues pruned to eliminate duplicates Z: 95 89.683 2.362 1.100 0.688 0.957 0.777 CB 1.640 95 residues pruned to eliminate duplicates Z: 19 40.407 2.110 1.288 0.774 0.889 0.556 CA 1.742 19 residues pruned to eliminate duplicates Z: 62 83.029 2.408 1.174 0.713 0.951 0.689 CB 1.760 62 residues pruned to eliminate duplicates Z: 77 66.646 2.345 1.006 0.551 0.908 0.658 CB 1.703 77 residues pruned to eliminate duplicates Z: 43 38.429 2.195 0.944 0.511 0.929 0.643 CB 1.480 43 residues pruned to eliminate duplicates Z: 51 76.765 2.442 1.139 0.717 0.940 0.720 CA 1.817 51 residues pruned to eliminate duplicates Z: 77 72.234 2.348 1.100 0.558 0.921 0.618 CB 1.724 77 residues pruned to eliminate duplicates Z: 32 35.359 2.154 1.160 0.485 0.935 0.452 CB 1.482 32 residues pruned to eliminate duplicates Z: 14 10.508 1.886 0.689 0.250 0.923 0.615 CB 1.322 14 residues pruned to eliminate duplicates Z: 8 9.689 1.975 0.685 0.504 0.857 0.714 CB 1.279 8 residues pruned to eliminate duplicates Z: 7 7.682 1.577 0.842 0.652 0.833 0.833 CA 1.124 Z: 16 14.394 1.918 0.580 0.360 0.933 0.600 CB 1.528 16 residues pruned to eliminate duplicates Z: 8 8.632 1.812 0.494 0.856 0.857 0.714 CB 1.037 8 residues pruned to eliminate duplicates Z: 6 16.677 1.960 0.889 0.814 1.000 0.800 CB 1.533 7 residues pruned to eliminate duplicates Z: 15 59.623 2.461 1.571 0.932 1.000 0.857 CB 1.759 15 residues pruned to eliminate duplicates Z: 55 50.841 2.258 0.931 0.575 0.889 0.519 CB 1.660 55 residues pruned to eliminate duplicates Z: 8 10.613 1.680 0.487 0.781 1.000 0.571 CB 1.254 Z: 57 80.486 2.403 1.178 0.703 0.929 0.714 CA 1.840 57 residues pruned to eliminate duplicates Z: 31 30.956 2.020 1.015 0.620 0.967 0.633 CB 1.283 31 residues pruned to eliminate duplicates Z: 8 6.080 1.594 0.656 0.395 0.857 0.857 CB 1.135 8 residues pruned to eliminate duplicates Z: 13 15.353 1.997 0.392 0.774 0.833 0.417 CB 1.501 13 residues pruned to eliminate duplicates Z: 53 56.452 2.297 1.009 0.613 0.981 0.615 CB 1.554 53 residues pruned to eliminate duplicates Z: 48 72.493 2.457 0.985 0.742 0.979 0.766 CA 1.783 48 residues pruned to eliminate duplicates Z: 8 5.302 1.723 0.020 0.632 0.857 0.429 CB 1.175 8 residues pruned to eliminate duplicates Z: 9 7.382 1.809 0.405 0.856 0.875 0.750 CB 0.866 9 residues pruned to eliminate duplicates Z: 45 65.623 2.390 1.069 0.654 0.977 0.705 CA 1.773 45 residues pruned to eliminate duplicates Z: 61 75.856 2.407 1.049 0.697 0.933 0.683 CB 1.777 61 residues pruned to eliminate duplicates Z: 69 39.482 2.135 0.688 0.509 0.956 0.662 CB 1.378 70 residues pruned to eliminate duplicates Z: 18 15.585 2.038 0.813 0.590 0.706 0.588 CB 1.330 18 residues pruned to eliminate duplicates Z: 16 41.478 2.360 0.889 0.928 1.000 0.933 CA 1.682 16 residues pruned to eliminate duplicates Z: 9 3.543 1.546 0.418 0.316 0.750 0.500 CB 0.934 Z: 7 6.374 1.640 0.317 0.588 1.000 0.667 CB 1.107 7 residues pruned to eliminate duplicates Z: 11 6.863 1.704 0.877 0.244 0.800 0.500 CB 1.141 7 residues pruned to eliminate duplicates Z: 12 23.070 1.998 1.046 0.711 1.000 0.818 CB 1.405 12 residues pruned to eliminate duplicates Z: 7 14.763 2.081 0.581 0.852 1.000 1.000 CB 1.355 7 residues pruned to eliminate duplicates Z: 7 2.451 1.755 -0.231 0.248 0.833 0.333 CB 1.188 Z: 32 18.364 1.988 0.651 0.352 0.871 0.548 CB 1.355 29 residues pruned to eliminate duplicates Z: 6 7.281 1.634 1.421 0.672 0.800 0.600 CB 0.878 6 residues pruned to eliminate duplicates Z: 7 6.058 1.722 0.152 0.708 0.833 0.667 CB 1.239 Z: 49 51.322 2.263 1.188 0.587 0.896 0.542 CB 1.537 49 residues pruned to eliminate duplicates Z: 7 4.120 1.727 0.836 0.248 0.833 0.667 CB 0.851 Z: 17 20.670 2.101 0.754 0.628 0.812 0.625 CB 1.530 17 residues pruned to eliminate duplicates Z: 7 8.861 1.876 0.641 0.399 0.833 0.667 CB 1.569 7 residues pruned to eliminate duplicates Z: 8 4.111 1.661 0.231 0.591 0.857 0.571 CB 0.813 6 1.438 1.619 0.162 0.411 0.600 0.400 CB 0.625 ? Z: 7 14.848 1.997 0.733 0.903 1.000 0.833 CB 1.249 7 residues pruned to eliminate duplicates Z: 8 4.093 1.914 0.466 0.278 0.857 0.286 CB 0.827 Z: 38 49.373 2.287 0.954 0.739 0.892 0.649 CA 1.644 38 residues pruned to eliminate duplicates Z: 20 24.013 2.060 0.905 0.499 1.000 0.632 CB 1.405 19 residues pruned to eliminate duplicates Z: 6 2.032 1.425 0.183 0.291 0.800 0.400 CB 0.852 Z: 8 15.413 1.967 0.695 0.893 1.000 0.571 CB 1.254 9 residues pruned to eliminate duplicates Z: 86 63.088 2.298 0.992 0.506 0.894 0.624 CB 1.662 86 residues pruned to eliminate duplicates Z: 13 16.597 1.899 0.486 0.831 0.917 0.417 CA 1.391 20 residues pruned to eliminate duplicates Z: 35 52.573 2.326 1.063 0.801 0.882 0.676 CB 1.637 35 residues pruned to eliminate duplicates Z: 12 13.915 2.031 0.357 0.860 0.909 0.455 CB 1.231 12 residues pruned to eliminate duplicates Z: 63 46.277 2.269 0.837 0.486 0.871 0.710 CB 1.642 110 residues pruned to eliminate duplicates Z: 9 3.651 1.807 0.235 0.472 0.750 0.500 CB 0.794 Z: 9 3.959 1.745 0.667 0.137 0.625 0.250 CB 1.209 Z: 10 5.041 1.775 0.363 0.537 0.889 0.556 CB 0.754 8 residues pruned to eliminate duplicates Z: 28 14.345 1.937 0.626 0.365 0.741 0.556 CB 1.368 28 residues pruned to eliminate duplicates Z: 12 7.602 1.825 0.598 0.287 0.727 0.273 CA 1.373 7 residues pruned to eliminate duplicates Z: 32 30.487 2.280 0.793 0.452 0.903 0.645 CB 1.558 41 residues pruned to eliminate duplicates Z: 12 17.165 2.162 0.651 0.508 0.909 0.636 CA 1.582 12 residues pruned to eliminate duplicates Z: 11 11.096 1.893 0.633 0.642 0.900 0.800 CB 1.105 Z: 48 80.126 2.428 1.180 0.776 0.979 0.681 CB 1.768 60 residues pruned to eliminate duplicates Z: 6 2.626 1.590 0.137 0.520 0.600 0.600 CB 1.062 Z: 7 3.808 1.449 0.682 0.396 0.833 0.333 CA 0.855 Z: 9 4.411 1.560 0.487 0.407 0.750 0.250 CB 0.988 Z: 7 6.579 1.734 0.610 0.354 0.833 0.500 CB 1.352 Z: 21 17.203 2.213 0.580 0.355 0.850 0.650 CB 1.515 Z: 34 42.989 2.295 1.100 0.541 0.879 0.485 CA 1.698 34 residues pruned to eliminate duplicates Z: 7 7.140 1.889 0.342 0.495 1.000 0.667 CB 1.155 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 6.630 1.785 0.641 0.507 0.750 0.500 CB 1.060 9 residues pruned to eliminate duplicates Z: 7 8.531 1.707 0.682 0.421 1.000 0.667 CB 1.316 Z: 20 41.305 2.150 1.206 0.715 0.947 0.632 CA 1.736 20 residues pruned to eliminate duplicates Z: 67 59.381 2.377 0.940 0.533 0.894 0.667 CB 1.717 88 residues pruned to eliminate duplicates Z: 77 66.903 2.355 0.983 0.540 0.934 0.618 CB 1.691 77 residues pruned to eliminate duplicates Z: 75 61.659 2.357 0.943 0.534 0.865 0.635 CB 1.751 75 residues pruned to eliminate duplicates Z: 77 66.453 2.337 0.993 0.544 0.908 0.618 CB 1.728 77 residues pruned to eliminate duplicates Z: 25 43.865 2.372 1.186 0.542 0.875 0.625 CB 1.894 25 residues pruned to eliminate duplicates Z: 73 75.101 2.391 1.097 0.575 0.931 0.681 CB 1.764 73 residues pruned to eliminate duplicates Z: 74 60.151 2.324 0.998 0.527 0.877 0.644 CB 1.684 74 residues pruned to eliminate duplicates Z: 29 42.452 2.280 1.103 0.597 0.857 0.500 CB 1.779 34 residues pruned to eliminate duplicates Z: 13 48.303 2.294 1.295 0.883 1.000 0.833 N 1.916 13 residues pruned to eliminate duplicates Z: 74 58.687 2.347 0.983 0.485 0.877 0.548 CB 1.710 74 residues pruned to eliminate duplicates Z: 89 70.578 2.281 1.008 0.565 0.932 0.705 CB 1.656 89 residues pruned to eliminate duplicates Z: 88 75.858 2.309 1.125 0.578 0.931 0.701 CB 1.651 88 residues pruned to eliminate duplicates Z: 53 54.902 2.371 1.001 0.489 0.942 0.635 CB 1.721 53 residues pruned to eliminate duplicates Z: 70 57.893 2.319 0.954 0.509 0.928 0.652 CB 1.643 70 residues pruned to eliminate duplicates Z: 89 75.646 2.306 1.040 0.572 0.943 0.739 CB 1.695 89 residues pruned to eliminate duplicates Z: 75 61.750 2.262 1.068 0.535 0.946 0.689 CB 1.567 75 residues pruned to eliminate duplicates Z: 48 63.149 2.393 1.016 0.603 0.936 0.681 CA 1.849 48 residues pruned to eliminate duplicates Z: 66 65.300 2.407 0.934 0.551 0.938 0.723 CB 1.764 66 residues pruned to eliminate duplicates Z: 87 74.367 2.328 1.066 0.548 0.919 0.721 CB 1.732 87 residues pruned to eliminate duplicates Z: 68 63.921 2.380 0.979 0.528 0.925 0.701 CB 1.743 68 residues pruned to eliminate duplicates Z: 65 67.620 2.408 0.948 0.545 0.969 0.703 CB 1.781 65 residues pruned to eliminate duplicates Z: 46 62.352 2.402 1.125 0.602 0.933 0.756 CA 1.771 46 residues pruned to eliminate duplicates Z: 67 66.120 2.385 0.967 0.552 0.939 0.712 CB 1.756 67 residues pruned to eliminate duplicates Z: 87 74.401 2.327 1.132 0.556 0.907 0.605 CB 1.689 87 residues pruned to eliminate duplicates Z: 67 66.184 2.395 1.026 0.537 0.909 0.667 CB 1.781 67 residues pruned to eliminate duplicates Z: 66 70.151 2.413 1.029 0.551 0.954 0.677 CB 1.774 66 residues pruned to eliminate duplicates Z: 70 61.011 2.327 1.045 0.512 0.899 0.609 CB 1.699 70 residues pruned to eliminate duplicates Z: 87 70.705 2.304 1.000 0.563 0.942 0.686 CB 1.653 87 residues pruned to eliminate duplicates Z: 65 58.698 2.261 1.060 0.557 0.922 0.719 CB 1.616 65 residues pruned to eliminate duplicates Z: 67 65.385 2.389 1.061 0.549 0.909 0.621 CB 1.715 67 residues pruned to eliminate duplicates Z: 68 62.718 2.366 1.068 0.517 0.910 0.627 CB 1.692 68 residues pruned to eliminate duplicates Z: 75 72.157 2.384 1.073 0.534 0.946 0.622 CB 1.736 75 residues pruned to eliminate duplicates Z: 76 68.114 2.336 1.081 0.544 0.920 0.627 CB 1.684 76 residues pruned to eliminate duplicates Z: 89 72.689 2.302 1.072 0.558 0.920 0.625 CB 1.669 89 residues pruned to eliminate duplicates Z: 67 65.706 2.369 1.051 0.537 0.924 0.667 CB 1.736 67 residues pruned to eliminate duplicates Z: 67 62.871 2.377 1.015 0.540 0.894 0.636 CB 1.738 67 residues pruned to eliminate duplicates Z: 79 70.934 2.376 0.974 0.540 0.910 0.641 CB 1.810 79 residues pruned to eliminate duplicates Z: 76 61.545 2.310 0.911 0.509 0.920 0.600 CB 1.734 76 residues pruned to eliminate duplicates Z: 76 69.468 2.356 1.026 0.540 0.920 0.653 CB 1.757 76 residues pruned to eliminate duplicates Z: 87 75.894 2.325 1.057 0.579 0.942 0.709 CB 1.684 87 residues pruned to eliminate duplicates Z: 67 67.736 2.362 1.107 0.551 0.924 0.636 CB 1.724 67 residues pruned to eliminate duplicates Z: 66 71.468 2.409 1.007 0.564 0.954 0.677 CB 1.806 66 residues pruned to eliminate duplicates Z: 87 75.298 2.322 1.097 0.561 0.919 0.674 CB 1.711 87 residues pruned to eliminate duplicates Z: 75 56.308 2.227 0.954 0.524 0.919 0.635 CB 1.599 75 residues pruned to eliminate duplicates Z: 42 39.928 2.153 1.035 0.504 0.927 0.610 CB 1.529 Z: 6 8.318 2.032 0.894 0.356 0.800 0.600 CA 1.411 6 residues pruned to eliminate duplicates Z: 33 29.413 2.209 0.929 0.386 0.906 0.562 CB 1.519 32 residues pruned to eliminate duplicates Z: 6 4.350 1.595 0.525 0.310 0.800 0.000 N 1.234 6 residues pruned to eliminate duplicates Z: 32 30.628 2.214 0.959 0.415 0.935 0.677 CB 1.482 32 residues pruned to eliminate duplicates Z: 7 5.233 1.848 0.211 0.384 1.000 0.500 CB 1.080 7 residues pruned to eliminate duplicates Z: 80 78.088 2.388 1.071 0.563 0.937 0.684 CB 1.785 123 residues pruned to eliminate duplicates Z: 45 38.877 2.141 1.043 0.496 0.909 0.682 CB 1.480 Z: 7 9.151 1.768 0.486 0.450 1.000 0.667 N 1.497 7 residues pruned to eliminate duplicates Z: 21 19.441 2.279 0.883 0.367 0.850 0.600 CB 1.374 21 residues pruned to eliminate duplicates Z: 78 68.289 2.323 1.047 0.553 0.909 0.636 CB 1.710 123 residues pruned to eliminate duplicates Z: 30 28.615 2.248 0.940 0.337 0.897 0.552 CB 1.623 Z: 7 6.042 1.750 1.217 0.190 0.667 0.167 CA 1.381 7 residues pruned to eliminate duplicates Z: 15 28.810 2.331 0.988 0.646 0.857 0.714 CB 1.691 45 residues pruned to eliminate duplicates Z: 16 28.222 2.198 0.791 0.673 1.000 0.600 CB 1.578 16 residues pruned to eliminate duplicates Z: 30 28.115 2.120 0.825 0.467 0.931 0.724 CB 1.498 68 residues pruned to eliminate duplicates Z: 16 29.300 2.279 0.841 0.652 1.000 0.800 CB 1.565 16 residues pruned to eliminate duplicates Z: 80 74.584 2.310 1.069 0.613 0.949 0.696 CB 1.662 80 residues pruned to eliminate duplicates Z: 15 31.444 2.319 0.801 0.745 1.000 0.786 CB 1.616 15 residues pruned to eliminate duplicates Z: 64 79.756 2.379 1.076 0.736 0.952 0.714 CB 1.728 64 residues pruned to eliminate duplicates Z: 16 25.932 2.212 0.893 0.668 0.933 0.733 CB 1.467 16 residues pruned to eliminate duplicates Z: 99 87.049 2.364 0.958 0.681 0.929 0.765 CB 1.732 99 residues pruned to eliminate duplicates Z: 66 81.295 2.402 1.081 0.718 0.954 0.769 CB 1.737 66 residues pruned to eliminate duplicates Z: 73 58.953 2.240 0.865 0.592 0.931 0.708 CB 1.636 73 residues pruned to eliminate duplicates Z: 117 98.267 2.376 1.045 0.655 0.974 0.698 CB 1.668 117 residues pruned to eliminate duplicates Z: 137 85.884 2.303 0.980 0.603 0.934 0.691 CB 1.568 137 residues pruned to eliminate duplicates Z: 49 71.043 2.447 1.004 0.739 0.938 0.771 CB 1.800 49 residues pruned to eliminate duplicates Z: 50 73.225 2.465 1.092 0.737 0.918 0.714 CB 1.785 50 residues pruned to eliminate duplicates Z: 50 64.137 2.369 0.958 0.704 0.939 0.755 CB 1.748 50 residues pruned to eliminate duplicates Z: 102 88.224 2.394 1.005 0.663 0.941 0.713 CB 1.672 102 residues pruned to eliminate duplicates Z: 53 66.485 2.395 0.956 0.703 0.942 0.808 CA 1.737 53 residues pruned to eliminate duplicates Z: 66 61.242 2.200 1.061 0.598 0.923 0.615 CB 1.653 66 residues pruned to eliminate duplicates Z: 85 68.602 2.316 1.062 0.586 0.881 0.667 CB 1.638 85 residues pruned to eliminate duplicates Z: 97 84.744 2.356 0.991 0.674 0.927 0.740 CB 1.694 97 residues pruned to eliminate duplicates Z: 88 64.254 2.278 0.831 0.603 0.908 0.655 CB 1.650 88 residues pruned to eliminate duplicates Z: 100 76.971 2.308 0.958 0.643 0.919 0.737 CB 1.630 100 residues pruned to eliminate duplicates Z: 50 66.803 2.446 0.929 0.704 0.939 0.776 CB 1.790 50 residues pruned to eliminate duplicates Z: 48 43.695 2.261 0.837 0.645 0.894 0.702 CB 1.499 48 residues pruned to eliminate duplicates Z: 52 77.122 2.416 1.096 0.715 0.980 0.765 CA 1.790 52 residues pruned to eliminate duplicates Z: 49 78.230 2.483 1.128 0.733 0.938 0.771 CA 1.848 49 residues pruned to eliminate duplicates Z: 52 70.018 2.420 1.046 0.705 0.961 0.784 CB 1.711 52 residues pruned to eliminate duplicates Z: 56 66.640 2.394 1.146 0.673 0.891 0.691 CB 1.673 56 residues pruned to eliminate duplicates Z: 69 67.965 2.320 1.010 0.614 0.897 0.647 CB 1.769 69 residues pruned to eliminate duplicates Z: 86 67.359 2.318 0.910 0.583 0.918 0.753 CB 1.660 86 residues pruned to eliminate duplicates Z: 56 56.673 2.278 0.976 0.632 0.909 0.709 CA 1.649 56 residues pruned to eliminate duplicates Z: 50 75.138 2.417 1.017 0.719 1.000 0.796 CB 1.806 50 residues pruned to eliminate duplicates Z: 72 75.096 2.318 1.074 0.681 0.930 0.690 CB 1.689 72 residues pruned to eliminate duplicates Z: 73 78.416 2.323 1.122 0.615 0.958 0.722 CB 1.754 73 residues pruned to eliminate duplicates Z: 49 77.390 2.469 1.097 0.728 0.979 0.771 CA 1.794 49 residues pruned to eliminate duplicates Z: 60 48.295 2.270 0.750 0.614 0.915 0.627 CB 1.553 60 residues pruned to eliminate duplicates Z: 66 74.077 2.360 1.111 0.669 0.923 0.677 CB 1.709 66 residues pruned to eliminate duplicates Z: 52 74.360 2.428 1.086 0.710 0.941 0.745 CA 1.805 52 residues pruned to eliminate duplicates Z: 62 80.872 2.436 1.075 0.702 0.951 0.754 CB 1.792 62 residues pruned to eliminate duplicates Z: 50 83.459 2.463 1.160 0.733 1.000 0.776 CA 1.818 50 residues pruned to eliminate duplicates Z: 61 82.489 2.440 1.140 0.729 0.917 0.733 CB 1.810 61 residues pruned to eliminate duplicates Z: 63 76.836 2.415 0.988 0.708 0.952 0.710 CA 1.769 63 residues pruned to eliminate duplicates Z: 163 112.099 2.350 1.084 0.625 0.944 0.698 CB 1.693 161 residues pruned to eliminate duplicates Z: 16 36.941 2.480 0.933 0.771 0.933 0.667 CA 1.677 16 residues pruned to eliminate duplicates Z: 49 77.641 2.471 1.044 0.735 0.979 0.854 CA 1.835 49 residues pruned to eliminate duplicates Z: 114 88.733 2.383 0.886 0.656 0.956 0.743 CB 1.682 114 residues pruned to eliminate duplicates Z: 102 82.212 2.343 0.996 0.656 0.941 0.673 CB 1.610 102 residues pruned to eliminate duplicates Z: 26 43.874 2.488 1.050 0.605 0.880 0.600 CA 1.769 26 residues pruned to eliminate duplicates Z: 115 93.003 2.356 1.048 0.647 0.956 0.632 CB 1.646 115 residues pruned to eliminate duplicates Z: 54 67.475 2.399 1.023 0.688 0.943 0.736 CB 1.704 54 residues pruned to eliminate duplicates Z: 54 68.664 2.358 1.100 0.695 0.887 0.604 CB 1.796 54 residues pruned to eliminate duplicates Z: 51 78.485 2.445 1.164 0.733 0.960 0.660 CB 1.773 51 residues pruned to eliminate duplicates Z: 102 90.908 2.381 1.063 0.656 0.950 0.703 CB 1.677 102 residues pruned to eliminate duplicates Z: 49 81.693 2.472 1.158 0.741 0.979 0.708 CB 1.819 49 residues pruned to eliminate duplicates Z: 85 88.945 2.407 1.028 0.690 0.952 0.738 CB 1.754 85 residues pruned to eliminate duplicates Z: 65 73.121 2.360 1.043 0.647 0.938 0.594 CB 1.764 65 residues pruned to eliminate duplicates Z: 52 76.079 2.425 1.044 0.701 1.000 0.686 CA 1.789 52 residues pruned to eliminate duplicates Z: 52 80.956 2.438 1.116 0.716 1.000 0.725 CA 1.807 52 residues pruned to eliminate duplicates Z: 76 70.786 2.386 1.079 0.603 0.933 0.667 CB 1.600 76 residues pruned to eliminate duplicates Z: 51 79.957 2.445 1.139 0.729 0.980 0.680 CB 1.795 51 residues pruned to eliminate duplicates Z: 104 86.116 2.365 1.022 0.649 0.932 0.689 CB 1.657 104 residues pruned to eliminate duplicates Z: 54 47.819 2.221 0.981 0.643 0.906 0.698 CB 1.442 54 residues pruned to eliminate duplicates Z: 53 48.689 2.275 0.946 0.638 0.904 0.673 CB 1.482 53 residues pruned to eliminate duplicates Z: 53 53.723 2.280 0.976 0.613 0.962 0.731 CB 1.545 53 residues pruned to eliminate duplicates Z: 53 62.422 2.339 1.163 0.608 0.962 0.788 CB 1.606 53 residues pruned to eliminate duplicates Z: 104 90.208 2.373 1.113 0.647 0.942 0.689 CB 1.641 104 residues pruned to eliminate duplicates Z: 54 52.726 2.280 0.985 0.604 0.943 0.717 CB 1.536 54 residues pruned to eliminate duplicates Z: 84 74.607 2.342 1.030 0.620 0.904 0.627 CB 1.703 84 residues pruned to eliminate duplicates Z: 103 98.627 2.364 1.160 0.661 0.971 0.716 CB 1.697 103 residues pruned to eliminate duplicates Z: 9 16.579 2.275 0.666 0.878 0.875 0.625 CB 1.282 9 residues pruned to eliminate duplicates Z: 115 91.586 2.368 1.061 0.644 0.930 0.649 CB 1.653 115 residues pruned to eliminate duplicates Z: 53 58.588 2.297 1.110 0.606 0.981 0.731 CB 1.546 53 residues pruned to eliminate duplicates Z: 102 89.034 2.398 1.069 0.657 0.921 0.663 CB 1.676 102 residues pruned to eliminate duplicates Z: 125 79.384 2.264 1.060 0.591 0.919 0.532 CB 1.524 125 residues pruned to eliminate duplicates Z: 92 90.097 2.392 1.161 0.642 0.956 0.747 CB 1.674 92 residues pruned to eliminate duplicates Z: 113 92.917 2.328 1.193 0.629 0.911 0.625 CB 1.673 113 residues pruned to eliminate duplicates Z: 115 96.100 2.351 1.102 0.654 0.939 0.623 CB 1.681 115 residues pruned to eliminate duplicates Z: 13 22.074 2.247 0.789 0.612 0.917 0.500 CB 1.554 13 residues pruned to eliminate duplicates Z: 53 56.607 2.314 0.999 0.619 0.942 0.692 CB 1.609 53 residues pruned to eliminate duplicates Z: 41 57.651 2.330 1.151 0.639 0.975 0.700 CB 1.637 41 residues pruned to eliminate duplicates Z: 53 53.555 2.307 1.080 0.616 0.885 0.692 CB 1.568 53 residues pruned to eliminate duplicates Z: 53 56.836 2.298 1.025 0.625 0.942 0.615 CB 1.598 53 residues pruned to eliminate duplicates Z: 116 95.651 2.357 1.120 0.650 0.939 0.670 CB 1.653 116 residues pruned to eliminate duplicates Z: 54 57.717 2.321 1.142 0.603 0.925 0.736 CB 1.564 55 residues pruned to eliminate duplicates Z: 16 44.426 2.292 1.323 0.931 1.000 0.867 CA 1.506 16 residues pruned to eliminate duplicates Z: 40 63.828 2.343 1.281 0.672 0.974 0.744 CB 1.674 40 residues pruned to eliminate duplicates Z: 104 88.603 2.370 1.135 0.633 0.932 0.650 CB 1.634 104 residues pruned to eliminate duplicates Z: 16 51.268 2.349 1.308 0.895 1.000 0.733 CA 1.750 16 residues pruned to eliminate duplicates Z: 54 53.548 2.282 1.084 0.595 0.925 0.566 CB 1.528 54 residues pruned to eliminate duplicates Z: 53 56.319 2.267 1.248 0.616 0.923 0.673 CB 1.488 53 residues pruned to eliminate duplicates Z: 38 48.766 2.239 1.279 0.596 0.892 0.595 CB 1.607 38 residues pruned to eliminate duplicates Z: 16 54.176 2.328 1.529 0.928 1.000 0.733 CA 1.663 16 residues pruned to eliminate duplicates Z: 53 59.386 2.306 1.228 0.600 0.942 0.654 CB 1.547 53 residues pruned to eliminate duplicates Z: 102 94.789 2.382 1.181 0.679 0.941 0.644 CB 1.637 102 residues pruned to eliminate duplicates Z: 103 96.109 2.375 1.224 0.657 0.931 0.667 CB 1.672 103 residues pruned to eliminate duplicates Z: 54 50.654 2.289 1.224 0.599 0.849 0.566 CB 1.466 54 residues pruned to eliminate duplicates Z: 52 61.105 2.305 1.328 0.606 0.941 0.490 CB 1.531 52 residues pruned to eliminate duplicates Z: 54 54.240 2.256 1.067 0.597 0.943 0.604 CB 1.544 54 residues pruned to eliminate duplicates Z: 54 55.430 2.277 1.171 0.601 0.925 0.642 CB 1.513 54 residues pruned to eliminate duplicates Z: 54 53.764 2.270 1.195 0.616 0.887 0.547 CB 1.498 54 residues pruned to eliminate duplicates Z: 102 98.986 2.364 1.256 0.668 0.931 0.614 CB 1.699 102 residues pruned to eliminate duplicates Z: 54 55.016 2.241 1.210 0.606 0.925 0.509 CB 1.492 54 residues pruned to eliminate duplicates Z: 54 55.525 2.285 1.161 0.604 0.925 0.604 CB 1.513 54 residues pruned to eliminate duplicates Z: 55 53.909 2.251 1.245 0.620 0.907 0.574 CB 1.428 55 residues pruned to eliminate duplicates Z: 54 57.943 2.308 1.200 0.600 0.925 0.566 CB 1.541 54 residues pruned to eliminate duplicates Z: 20 21.702 2.172 0.887 0.476 0.947 0.579 CB 1.314 20 residues pruned to eliminate duplicates Z: 10 12.349 1.905 0.529 0.650 1.000 0.778 CB 1.229 10 residues pruned to eliminate duplicates Z: 53 61.441 2.308 1.229 0.617 0.981 0.615 CB 1.512 53 residues pruned to eliminate duplicates Z: 53 62.249 2.293 1.211 0.631 0.962 0.750 CB 1.566 53 residues pruned to eliminate duplicates Z: 128 86.394 2.298 1.099 0.594 0.921 0.654 CB 1.577 128 residues pruned to eliminate duplicates Z: 36 43.824 2.257 1.207 0.610 0.886 0.314 CB 1.513 36 residues pruned to eliminate duplicates Z: 14 21.029 2.100 0.806 0.599 1.000 0.769 CB 1.399 13 residues pruned to eliminate duplicates Z: 7 14.380 2.011 0.884 0.877 1.000 0.667 CA 1.125 7 residues pruned to eliminate duplicates 187 residues left after pruning, divided into chains as follows: A: 8 B: 11 C: 6 D: 162 CC for partial structure against native data = 33.89 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.691, Connect. = 0.758 for dens.mod. cycle 1 = 0.300, Contrast = 0.812, Connect. = 0.790 for dens.mod. cycle 2 = 0.300, Contrast = 0.972, Connect. = 0.819 for dens.mod. cycle 3 = 0.300, Contrast = 1.002, Connect. = 0.822 for dens.mod. cycle 4 = 0.300, Contrast = 1.027, Connect. = 0.824 for dens.mod. cycle 5 = 0.300, Contrast = 1.039, Connect. = 0.826 for dens.mod. cycle 6 = 0.300, Contrast = 1.049, Connect. = 0.827 for dens.mod. cycle 7 = 0.300, Contrast = 1.053, Connect. = 0.828 for dens.mod. cycle 8 = 0.300, Contrast = 1.057, Connect. = 0.829 for dens.mod. cycle 9 TimeTaking 158.77