++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 16:02:46 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-hancs/1zyb-2.1-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1zyb-2.1-parrot-hancs/1zyb-2.1-parrot-hancs.ins Phases from ./1zyb-2.1-parrot-hancs/1zyb-2.1-parrot-hancs.phi Native data from ./1zyb-2.1-parrot-hancs/1zyb-2.1-parrot-hancs.hkl Listing output to ./1zyb-2.1-parrot-hancs/1zyb-2.1-parrot-hancs.lst Phases output to ./1zyb-2.1-parrot-hancs/1zyb-2.1-parrot-hancs.phs Poly-Ala trace output to ./1zyb-2.1-parrot-hancs/1zyb-2.1-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 65 2 2 Allowed origin shift code: 10 28226 Reflections read from file ./1zyb-2.1-parrot-hancs/1zyb-2.1-parrot-hancs.phi 28226 Reflections read from file ./1zyb-2.1-parrot-hancs/1zyb-2.1-parrot-hancs.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 = 0.300, Contrast = 0.339, Connect. = 0.672 for dens.mod. cycle 1 = 0.300, Contrast = 0.473, Connect. = 0.712 for dens.mod. cycle 2 = 0.300, Contrast = 0.745, Connect. = 0.772 for dens.mod. cycle 3 = 0.300, Contrast = 0.867, Connect. = 0.792 for dens.mod. cycle 4 = 0.300, Contrast = 0.940, Connect. = 0.803 for dens.mod. cycle 5 = 0.300, Contrast = 0.986, Connect. = 0.811 for dens.mod. cycle 6 = 0.300, Contrast = 1.018, Connect. = 0.817 for dens.mod. cycle 7 = 0.300, Contrast = 1.040, Connect. = 0.821 for dens.mod. cycle 8 = 0.300, Contrast = 1.055, Connect. = 0.824 for dens.mod. cycle 9 = 0.300, Contrast = 1.064, Connect. = 0.826 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 296 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 47.015 2.303 1.458 0.895 0.933 0.667 CB 1.647 B: 16 49.814 2.296 1.439 0.909 1.000 0.933 CA 1.630 16 residues pruned to eliminate duplicates C: 16 37.936 2.273 1.111 0.839 0.933 0.867 CA 1.633 16 residues pruned to eliminate duplicates D: 75 62.247 2.215 1.080 0.533 0.946 0.689 CB 1.607 E: 25 60.859 2.356 1.426 0.913 0.917 0.792 CA 1.678 F: 11 40.393 2.404 1.061 0.928 1.000 0.900 CB 1.805 11 residues pruned to eliminate duplicates G: 15 49.085 2.342 1.508 0.893 1.000 0.786 CB 1.603 16 residues pruned to eliminate duplicates H: 14 63.798 2.453 1.706 0.907 1.000 0.538 CA 1.894 14 residues pruned to eliminate duplicates I: 14 55.593 2.465 1.364 0.934 1.000 0.923 CA 1.845 14 residues pruned to eliminate duplicates J: 12 33.147 2.337 0.866 0.916 1.000 0.727 CA 1.619 12 residues pruned to eliminate duplicates K: 10 18.199 2.115 0.734 0.852 1.000 0.889 CB 1.224 L: 16 42.089 2.279 1.289 0.815 0.933 0.800 CB 1.697 16 residues pruned to eliminate duplicates M: 14 49.135 2.441 1.407 0.874 1.000 0.769 CB 1.688 14 residues pruned to eliminate duplicates N: 12 22.262 1.885 0.891 0.779 1.000 0.455 CB 1.472 O: 15 50.510 2.400 1.415 0.902 1.000 0.929 CA 1.661 15 residues pruned to eliminate duplicates P: 10 18.861 1.814 0.800 0.809 1.000 0.778 CA 1.471 Q: 17 25.946 2.134 1.042 0.626 0.875 0.750 CA 1.511 10 residues pruned to eliminate duplicates R: 10 22.336 2.105 1.039 0.825 1.000 0.889 CB 1.309 10 residues pruned to eliminate duplicates S: 26 56.393 2.293 1.248 0.895 0.960 0.760 CA 1.634 25 residues pruned to eliminate duplicates T: 14 17.521 1.924 0.899 0.577 0.846 0.538 CA 1.459 U: 12 41.225 2.356 1.267 0.912 1.000 0.727 CA 1.649 12 residues pruned to eliminate duplicates V: 37 31.395 2.085 0.950 0.383 0.917 0.583 CB 1.590 54 residues pruned to eliminate duplicates W: 26 61.796 2.284 1.385 0.884 0.960 0.760 CA 1.708 26 residues pruned to eliminate duplicates X: 16 40.553 2.180 1.193 0.933 1.000 1.000 CA 1.529 Y: 17 44.303 2.255 1.178 0.841 0.938 0.688 CB 1.794 17 residues pruned to eliminate duplicates Z: 13 33.899 2.247 1.068 0.887 1.000 0.833 CB 1.519 13 residues pruned to eliminate duplicates Z: 14 28.493 1.997 1.285 0.877 0.846 0.692 CA 1.486 14 residues pruned to eliminate duplicates Z: 10 20.324 2.134 0.789 0.862 1.000 0.889 CB 1.302 10 residues pruned to eliminate duplicates Z: 24 57.876 2.334 1.186 0.933 0.957 0.826 CA 1.726 24 residues pruned to eliminate duplicates Z: 26 57.985 2.295 1.242 0.912 0.960 0.720 CA 1.662 26 residues pruned to eliminate duplicates Z: 15 45.018 2.302 1.562 0.866 0.929 0.571 CB 1.609 15 residues pruned to eliminate duplicates Z: 26 56.037 2.303 1.210 0.900 0.960 0.680 CA 1.638 26 residues pruned to eliminate duplicates Z: 18 42.095 2.202 1.141 0.833 0.882 0.765 CB 1.842 18 residues pruned to eliminate duplicates Z: 14 34.729 2.087 1.080 0.864 1.000 0.692 CA 1.627 14 residues pruned to eliminate duplicates Z: 26 51.929 2.265 1.242 0.908 0.960 0.840 CA 1.513 26 residues pruned to eliminate duplicates Z: 17 17.107 2.031 1.001 0.485 0.750 0.562 CB 1.425 14 residues pruned to eliminate duplicates Z: 15 54.616 2.351 1.592 0.892 1.000 0.714 CB 1.721 15 residues pruned to eliminate duplicates Z: 16 41.682 2.267 1.258 0.859 0.933 0.933 CB 1.658 16 residues pruned to eliminate duplicates Z: 24 61.499 2.364 1.144 0.946 1.000 0.870 CA 1.750 25 residues pruned to eliminate duplicates Z: 9 18.990 2.215 0.608 0.681 0.875 0.625 CA 1.824 Z: 6 6.135 1.952 0.159 0.785 0.800 0.600 CA 1.180 6 residues pruned to eliminate duplicates Z: 17 22.385 2.108 1.055 0.590 0.812 0.625 CA 1.458 9 residues pruned to eliminate duplicates Z: 26 52.600 2.239 1.164 0.900 0.960 0.840 CA 1.615 26 residues pruned to eliminate duplicates Z: 16 42.848 2.222 1.317 0.945 1.000 1.000 CA 1.487 16 residues pruned to eliminate duplicates Z: 17 37.824 2.030 1.307 0.864 1.000 0.438 CB 1.480 17 residues pruned to eliminate duplicates Z: 16 51.735 2.172 1.519 0.917 1.000 0.600 CA 1.723 16 residues pruned to eliminate duplicates Z: 13 37.978 2.287 1.105 0.944 1.000 1.000 CB 1.577 13 residues pruned to eliminate duplicates Z: 12 12.000 1.581 0.688 0.710 0.909 0.727 CA 1.232 12 residues pruned to eliminate duplicates Z: 26 55.380 2.309 1.196 0.905 1.000 0.840 CA 1.554 26 residues pruned to eliminate duplicates Z: 16 40.643 2.220 1.156 0.918 1.000 0.733 CA 1.547 16 residues pruned to eliminate duplicates Z: 6 7.520 1.950 0.256 0.644 0.800 0.600 CA 1.501 Z: 12 36.043 2.359 1.029 0.927 1.000 0.909 CA 1.591 12 residues pruned to eliminate duplicates Z: 16 41.955 2.160 1.224 0.880 1.000 0.733 CA 1.635 16 residues pruned to eliminate duplicates Z: 15 28.979 2.093 1.020 0.779 0.857 0.571 CA 1.671 15 residues pruned to eliminate duplicates Z: 23 35.572 2.133 1.141 0.647 0.909 0.682 CB 1.592 27 residues pruned to eliminate duplicates Z: 16 52.867 2.295 1.633 0.913 1.000 0.933 CA 1.599 16 residues pruned to eliminate duplicates Z: 14 25.019 2.038 0.789 0.914 1.000 0.846 CA 1.346 14 residues pruned to eliminate duplicates Z: 8 22.379 2.119 0.842 0.885 1.000 0.571 CA 1.566 9 residues pruned to eliminate duplicates Z: 7 6.926 1.898 0.572 0.463 0.667 0.500 CB 1.476 Z: 16 44.367 2.221 1.243 0.866 1.000 0.733 CB 1.684 16 residues pruned to eliminate duplicates Z: 35 32.379 2.165 0.893 0.456 0.941 0.676 CB 1.505 21 residues pruned to eliminate duplicates Z: 16 19.677 2.120 0.794 0.647 0.800 0.533 CA 1.456 16 residues pruned to eliminate duplicates Z: 27 47.146 2.193 0.983 0.891 0.962 0.846 CA 1.590 27 residues pruned to eliminate duplicates Z: 26 57.027 2.293 1.153 0.900 1.000 0.760 CA 1.651 26 residues pruned to eliminate duplicates Z: 12 30.029 2.336 0.767 0.921 1.000 1.000 CA 1.544 12 residues pruned to eliminate duplicates Z: 20 36.869 2.043 1.248 0.759 0.947 0.421 CB 1.544 18 residues pruned to eliminate duplicates Z: 23 57.410 2.372 1.199 0.949 0.955 0.864 CA 1.696 23 residues pruned to eliminate duplicates Z: 12 5.528 1.881 0.612 0.156 0.636 0.273 N 1.316 5 residues pruned to eliminate duplicates Z: 26 63.612 2.275 1.400 0.920 0.960 0.720 CA 1.709 26 residues pruned to eliminate duplicates Z: 8 8.794 2.030 0.476 0.723 0.714 0.714 CB 1.269 8 residues pruned to eliminate duplicates Z: 90 69.271 2.178 1.004 0.644 0.910 0.663 CB 1.616 134 residues pruned to eliminate duplicates Z: 11 36.870 2.421 0.973 0.920 1.000 0.900 CB 1.719 11 residues pruned to eliminate duplicates Z: 13 16.701 2.047 0.685 0.490 0.917 0.583 CB 1.540 13 residues pruned to eliminate duplicates Z: 6 5.626 1.737 0.946 0.485 0.600 0.600 O 1.259 6 residues pruned to eliminate duplicates Z: 52 46.822 2.146 1.029 0.624 0.922 0.725 CB 1.455 39 residues pruned to eliminate duplicates Z: 29 32.743 2.118 0.901 0.548 1.000 0.536 CB 1.466 Z: 28 25.166 2.001 0.937 0.517 0.778 0.593 CB 1.580 23 residues pruned to eliminate duplicates Z: 44 43.414 2.209 1.079 0.543 0.930 0.744 CB 1.485 44 residues pruned to eliminate duplicates Z: 54 60.233 2.271 1.158 0.595 0.925 0.736 CB 1.667 54 residues pruned to eliminate duplicates Z: 19 37.295 2.076 1.417 0.795 0.833 0.444 CA 1.623 19 residues pruned to eliminate duplicates Z: 9 21.045 1.990 0.783 0.903 1.000 0.750 CA 1.494 9 residues pruned to eliminate duplicates Z: 16 50.066 2.215 1.498 0.910 1.000 0.733 CA 1.657 16 residues pruned to eliminate duplicates Z: 90 68.710 2.213 1.202 0.565 0.899 0.652 CB 1.562 88 residues pruned to eliminate duplicates Z: 13 30.719 2.288 1.010 0.911 1.000 0.917 CA 1.366 13 residues pruned to eliminate duplicates Z: 17 39.696 2.131 1.269 0.906 1.000 0.625 CA 1.460 17 residues pruned to eliminate duplicates Z: 13 24.046 2.130 0.984 0.542 0.917 0.583 CB 1.720 18 residues pruned to eliminate duplicates Z: 30 30.629 2.040 0.999 0.579 0.828 0.586 CB 1.562 30 residues pruned to eliminate duplicates Z: 64 55.311 2.220 1.037 0.573 0.905 0.714 CB 1.587 64 residues pruned to eliminate duplicates Z: 16 40.701 2.244 1.136 0.915 1.000 0.867 CA 1.549 16 residues pruned to eliminate duplicates Z: 25 58.832 2.343 1.254 0.924 0.917 0.792 CA 1.742 25 residues pruned to eliminate duplicates Z: 77 49.546 2.182 0.999 0.473 0.868 0.632 CB 1.543 77 residues pruned to eliminate duplicates Z: 6 9.476 1.992 0.859 0.455 0.800 0.400 CB 1.499 4 residues pruned to eliminate duplicates Z: 54 53.241 2.138 1.257 0.625 0.925 0.566 CB 1.458 53 residues pruned to eliminate duplicates Z: 51 67.080 2.299 1.223 0.699 0.880 0.720 CB 1.759 58 residues pruned to eliminate duplicates Z: 98 58.542 2.109 1.093 0.494 0.887 0.608 CB 1.528 98 residues pruned to eliminate duplicates Z: 30 16.015 1.985 0.716 0.274 0.862 0.483 CB 1.308 30 residues pruned to eliminate duplicates Z: 105 88.563 2.234 1.164 0.660 0.952 0.702 CB 1.626 101 residues pruned to eliminate duplicates Z: 15 20.636 2.022 0.492 0.788 0.929 0.786 CB 1.528 15 residues pruned to eliminate duplicates Z: 18 41.068 2.187 1.001 0.826 0.941 0.706 CA 1.825 18 residues pruned to eliminate duplicates Z: 15 38.203 2.322 1.239 0.816 0.929 0.786 CA 1.607 15 residues pruned to eliminate duplicates Z: 12 18.316 1.991 0.639 0.905 0.909 0.455 CA 1.325 12 residues pruned to eliminate duplicates Z: 11 18.632 2.072 1.125 0.682 0.800 0.800 CA 1.415 11 residues pruned to eliminate duplicates Z: 86 88.508 2.250 1.324 0.708 0.941 0.788 CB 1.615 86 residues pruned to eliminate duplicates Z: 8 7.312 1.760 1.179 0.431 0.714 0.429 CB 1.084 Z: 14 33.413 2.050 1.148 0.823 1.000 0.385 CA 1.590 14 residues pruned to eliminate duplicates Z: 7 4.897 1.589 0.357 0.611 0.667 0.500 C 1.252 7 residues pruned to eliminate duplicates Z: 6 4.113 1.831 0.277 0.297 0.800 0.400 CB 1.235 Z: 72 63.721 2.218 1.162 0.532 0.915 0.690 CB 1.668 72 residues pruned to eliminate duplicates Z: 25 51.472 2.329 0.912 0.921 0.958 0.958 CA 1.732 25 residues pruned to eliminate duplicates Z: 12 40.905 2.376 1.114 0.941 1.000 0.909 CA 1.704 12 residues pruned to eliminate duplicates Z: 32 31.376 2.165 1.070 0.425 0.968 0.710 CB 1.405 61 residues pruned to eliminate duplicates Z: 25 35.582 2.290 0.611 0.906 0.917 0.792 CA 1.528 25 residues pruned to eliminate duplicates Z: 66 65.064 2.266 1.220 0.553 0.938 0.677 CB 1.625 66 residues pruned to eliminate duplicates Z: 16 43.094 2.232 1.259 0.917 1.000 0.867 CA 1.558 16 residues pruned to eliminate duplicates Z: 24 48.443 2.321 0.925 0.923 0.957 0.870 CA 1.661 24 residues pruned to eliminate duplicates Z: 64 63.501 2.240 1.180 0.568 0.921 0.683 CB 1.666 65 residues pruned to eliminate duplicates Z: 26 58.467 2.243 1.302 0.914 1.000 0.720 CA 1.601 26 residues pruned to eliminate duplicates Z: 10 18.025 2.025 0.647 0.880 0.778 0.556 CB 1.678 10 residues pruned to eliminate duplicates Z: 18 29.847 1.976 0.975 0.939 1.000 1.000 CA 1.288 18 residues pruned to eliminate duplicates Z: 64 51.563 2.219 1.058 0.507 0.889 0.619 CB 1.590 64 residues pruned to eliminate duplicates Z: 16 41.075 2.307 1.228 0.804 0.933 0.667 CB 1.696 16 residues pruned to eliminate duplicates Z: 24 61.622 2.380 1.265 0.925 0.957 0.870 CB 1.749 24 residues pruned to eliminate duplicates Z: 16 7.697 1.930 0.481 0.315 0.667 0.533 CB 1.281 Z: 43 40.658 2.177 1.109 0.458 0.929 0.667 CB 1.537 43 residues pruned to eliminate duplicates Z: 25 46.840 2.281 1.006 0.908 0.958 0.792 CA 1.549 25 residues pruned to eliminate duplicates Z: 112 96.159 2.231 1.316 0.673 0.946 0.595 CB 1.592 114 residues pruned to eliminate duplicates Z: 9 14.654 2.001 0.508 0.807 0.875 0.500 CB 1.501 9 residues pruned to eliminate duplicates Z: 65 60.042 2.237 1.114 0.566 0.922 0.656 CB 1.615 65 residues pruned to eliminate duplicates Z: 16 40.652 2.210 1.238 0.933 1.000 0.933 CA 1.480 16 residues pruned to eliminate duplicates Z: 8 2.760 1.554 0.759 0.300 0.714 0.429 CB 0.668 Z: 27 18.824 2.021 0.793 0.340 0.846 0.615 CB 1.433 16 residues pruned to eliminate duplicates Z: 14 34.865 2.379 0.977 0.886 0.923 0.923 CA 1.607 14 residues pruned to eliminate duplicates Z: 9 17.830 2.192 0.784 0.850 1.000 0.875 CB 1.194 9 residues pruned to eliminate duplicates Z: 23 22.931 2.144 0.994 0.348 0.909 0.409 CB 1.484 24 residues pruned to eliminate duplicates Z: 59 57.822 2.211 1.189 0.566 0.897 0.621 CB 1.642 59 residues pruned to eliminate duplicates Z: 6 17.024 1.927 0.860 0.821 1.000 0.800 C 1.607 6 residues pruned to eliminate duplicates Z: 53 69.727 2.297 1.194 0.704 0.923 0.712 CA 1.725 53 residues pruned to eliminate duplicates Z: 13 41.414 2.283 1.128 0.941 1.000 1.000 CB 1.707 13 residues pruned to eliminate duplicates Z: 16 42.186 2.132 1.298 0.886 1.000 0.867 CA 1.604 16 residues pruned to eliminate duplicates Z: 26 18.176 1.958 0.816 0.396 0.760 0.520 CA 1.501 26 residues pruned to eliminate duplicates Z: 39 32.534 2.109 0.973 0.478 0.868 0.605 CB 1.493 39 residues pruned to eliminate duplicates Z: 10 25.292 2.071 1.182 0.852 1.000 1.000 CB 1.380 10 residues pruned to eliminate duplicates Z: 11 18.655 1.998 0.873 0.622 0.900 0.900 CA 1.561 Z: 16 29.135 2.129 0.986 0.901 0.933 0.867 CA 1.360 16 residues pruned to eliminate duplicates Z: 24 17.223 1.959 0.883 0.288 0.826 0.652 CA 1.495 24 residues pruned to eliminate duplicates Z: 12 4.019 1.645 0.690 0.136 0.636 0.273 CB 1.077 Z: 15 40.022 2.331 0.929 0.908 1.000 0.786 CA 1.688 15 residues pruned to eliminate duplicates Z: 15 32.830 2.245 1.168 0.861 0.929 0.857 CA 1.427 15 residues pruned to eliminate duplicates Z: 72 57.990 2.222 1.190 0.520 0.887 0.662 CB 1.563 72 residues pruned to eliminate duplicates Z: 87 66.244 2.179 1.110 0.556 0.930 0.628 CB 1.581 87 residues pruned to eliminate duplicates Z: 16 40.843 2.225 1.232 0.945 1.000 1.000 CA 1.470 16 residues pruned to eliminate duplicates Z: 87 73.593 2.246 1.244 0.560 0.907 0.616 CB 1.638 95 residues pruned to eliminate duplicates Z: 28 28.408 1.983 1.068 0.418 0.926 0.444 CB 1.569 29 residues pruned to eliminate duplicates Z: 56 58.715 2.245 1.199 0.571 0.891 0.655 CB 1.680 56 residues pruned to eliminate duplicates Z: 66 65.058 2.284 1.207 0.536 0.923 0.677 CB 1.673 67 residues pruned to eliminate duplicates Z: 11 35.723 2.369 1.001 0.914 1.000 1.000 CA 1.685 11 residues pruned to eliminate duplicates Z: 16 42.320 2.128 1.492 0.908 0.933 0.733 CA 1.568 16 residues pruned to eliminate duplicates Z: 24 58.908 2.334 1.174 0.923 1.000 0.826 CB 1.702 24 residues pruned to eliminate duplicates Z: 50 38.267 2.029 1.139 0.535 0.878 0.429 CB 1.387 50 residues pruned to eliminate duplicates Z: 12 6.226 1.731 0.426 0.338 0.818 0.364 CB 1.109 Z: 12 17.197 1.958 1.083 0.590 0.818 0.636 CB 1.426 12 residues pruned to eliminate duplicates Z: 10 20.354 2.122 0.715 0.850 1.000 0.889 CB 1.381 10 residues pruned to eliminate duplicates Z: 8 11.860 1.785 0.313 0.906 1.000 1.000 CA 1.360 8 residues pruned to eliminate duplicates Z: 10 24.143 2.129 1.218 0.828 1.000 0.889 CB 1.283 10 residues pruned to eliminate duplicates Z: 19 22.226 2.054 0.853 0.488 0.944 0.556 CB 1.475 19 residues pruned to eliminate duplicates Z: 10 9.438 1.580 0.258 0.842 1.000 0.778 CB 1.179 10 residues pruned to eliminate duplicates Z: 8 2.395 1.685 0.400 0.273 0.714 0.429 CB 0.695 Z: 10 8.828 1.575 0.405 0.875 0.889 0.667 CB 1.088 10 residues pruned to eliminate duplicates Z: 75 67.172 2.272 1.203 0.557 0.892 0.662 CB 1.656 75 residues pruned to eliminate duplicates Z: 76 66.211 2.214 1.237 0.552 0.933 0.667 CB 1.573 76 residues pruned to eliminate duplicates Z: 11 6.583 1.750 0.939 0.413 0.800 0.500 CB 0.840 11 residues pruned to eliminate duplicates Z: 47 31.592 2.082 0.935 0.425 0.826 0.500 CB 1.512 13 residues pruned to eliminate duplicates Z: 8 13.161 1.677 0.691 0.886 1.000 0.714 CA 1.266 7 residues pruned to eliminate duplicates Z: 36 26.968 2.017 0.878 0.464 0.914 0.514 CB 1.365 37 residues pruned to eliminate duplicates Z: 11 34.196 2.311 1.019 0.885 1.000 0.500 CB 1.674 11 residues pruned to eliminate duplicates Z: 114 93.385 2.214 1.241 0.677 0.938 0.673 CB 1.604 114 residues pruned to eliminate duplicates Z: 9 5.463 1.741 0.022 0.619 1.000 0.375 CB 0.971 Z: 7 7.635 1.721 0.340 0.745 0.833 0.833 CA 1.302 Z: 28 45.381 2.236 1.216 0.680 0.926 0.741 CB 1.613 28 residues pruned to eliminate duplicates Z: 16 50.523 2.144 1.669 0.902 1.000 0.467 CB 1.626 16 residues pruned to eliminate duplicates Z: 11 13.630 2.036 0.852 0.633 0.900 0.800 CB 1.121 Z: 8 6.454 1.661 0.526 0.752 0.857 0.714 CB 0.897 Z: 28 21.267 2.075 0.932 0.357 0.778 0.556 CB 1.532 28 residues pruned to eliminate duplicates Z: 15 41.447 2.235 1.294 0.881 0.929 0.500 CA 1.685 15 residues pruned to eliminate duplicates Z: 9 9.711 1.803 1.071 0.533 0.750 0.625 CB 1.186 Z: 7 12.917 1.858 0.507 0.865 1.000 1.000 CB 1.379 7 residues pruned to eliminate duplicates Z: 14 33.636 1.964 1.204 0.826 1.000 0.385 CB 1.626 14 residues pruned to eliminate duplicates Z: 27 30.226 2.085 1.053 0.516 0.885 0.577 CA 1.541 96 residues pruned to eliminate duplicates Z: 32 35.848 2.152 1.130 0.598 0.871 0.581 CB 1.469 32 residues pruned to eliminate duplicates Z: 23 14.999 1.956 0.679 0.347 0.864 0.500 CB 1.331 Z: 24 21.680 2.092 0.989 0.358 0.870 0.478 CB 1.457 24 residues pruned to eliminate duplicates Z: 13 33.284 2.270 1.043 0.926 1.000 0.917 CA 1.453 13 residues pruned to eliminate duplicates Z: 19 11.997 1.952 0.746 0.211 0.889 0.611 CA 1.313 9 residues pruned to eliminate duplicates Z: 10 12.534 2.018 0.298 0.900 0.889 0.444 CB 1.281 10 residues pruned to eliminate duplicates Z: 9 11.899 2.160 0.603 0.890 0.875 0.875 CB 0.999 9 residues pruned to eliminate duplicates Z: 12 15.600 1.766 0.540 0.877 1.000 0.455 CB 1.257 12 residues pruned to eliminate duplicates Z: 9 11.941 1.541 0.984 0.768 0.875 0.625 CB 1.245 9 residues pruned to eliminate duplicates Z: 23 40.179 2.191 1.150 0.654 0.955 0.773 CA 1.651 Z: 8 17.290 2.028 0.816 0.847 0.857 0.429 CA 1.537 Z: 25 64.253 2.334 1.280 0.929 1.000 0.792 CA 1.724 25 residues pruned to eliminate duplicates Z: 15 41.814 2.235 1.159 0.915 1.000 0.929 CA 1.636 15 residues pruned to eliminate duplicates Z: 7 13.166 1.949 0.704 0.764 1.000 0.667 CB 1.281 7 residues pruned to eliminate duplicates Z: 76 47.964 2.155 0.990 0.504 0.853 0.613 CB 1.507 99 residues pruned to eliminate duplicates Z: 75 55.154 2.190 1.141 0.492 0.865 0.649 CB 1.594 75 residues pruned to eliminate duplicates Z: 88 75.072 2.253 1.177 0.590 0.954 0.724 CB 1.579 88 residues pruned to eliminate duplicates Z: 8 13.491 2.107 0.854 0.794 1.000 0.571 CB 1.009 8 residues pruned to eliminate duplicates Z: 13 30.204 1.976 1.274 0.792 0.917 0.750 CA 1.639 13 residues pruned to eliminate duplicates Z: 12 16.645 1.841 1.115 0.888 0.727 0.545 CB 1.277 12 residues pruned to eliminate duplicates Z: 88 70.109 2.239 1.153 0.548 0.908 0.724 CB 1.638 88 residues pruned to eliminate duplicates Z: 7 6.053 1.544 0.937 0.348 0.833 0.500 N 1.170 Z: 8 3.755 1.652 0.622 0.522 0.857 0.714 CB 0.605 Z: 44 40.296 2.167 1.017 0.488 0.884 0.744 CB 1.611 44 residues pruned to eliminate duplicates Z: 45 38.961 2.116 0.887 0.618 0.932 0.682 CB 1.412 45 residues pruned to eliminate duplicates Z: 10 13.732 1.908 1.154 0.664 0.778 0.444 CB 1.230 10 residues pruned to eliminate duplicates Z: 6 2.783 1.550 0.208 0.353 0.600 0.600 CB 1.299 Z: 6 12.948 2.003 0.766 0.767 1.000 0.800 CA 1.292 6 residues pruned to eliminate duplicates Z: 17 39.806 2.081 1.461 0.893 0.938 0.562 CA 1.487 17 residues pruned to eliminate duplicates Z: 42 39.656 2.128 1.162 0.533 0.878 0.585 CB 1.485 42 residues pruned to eliminate duplicates Z: 12 3.148 1.587 0.469 0.160 0.636 0.273 CB 0.970 Z: 15 13.302 1.833 0.697 0.549 0.857 0.714 N 1.272 15 residues pruned to eliminate duplicates Z: 11 11.462 2.061 1.061 0.199 0.800 0.600 CB 1.525 17 residues pruned to eliminate duplicates Z: 7 3.083 1.345 0.808 0.268 0.833 0.500 CB 0.808 220 residues left after pruning, divided into chains as follows: A: 177 B: 8 C: 10 D: 25 CC for partial structure against native data = 37.68 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.698, Connect. = 0.769 for dens.mod. cycle 1 = 0.300, Contrast = 0.823, Connect. = 0.799 for dens.mod. cycle 2 = 0.300, Contrast = 0.997, Connect. = 0.823 for dens.mod. cycle 3 = 0.300, Contrast = 1.035, Connect. = 0.825 for dens.mod. cycle 4 = 0.300, Contrast = 1.061, Connect. = 0.827 for dens.mod. cycle 5 = 0.300, Contrast = 1.073, Connect. = 0.828 for dens.mod. cycle 6 = 0.300, Contrast = 1.081, Connect. = 0.829 for dens.mod. cycle 7 = 0.300, Contrast = 1.084, Connect. = 0.831 for dens.mod. cycle 8 = 0.300, Contrast = 1.086, Connect. = 0.831 for dens.mod. cycle 9 = 0.300, Contrast = 1.085, Connect. = 0.832 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1510 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 49.102 2.380 1.300 0.890 1.000 0.600 CA 1.666 B: 7 10.843 1.753 0.533 0.713 1.000 0.833 CA 1.358 C: 16 48.206 2.406 1.224 0.896 1.000 0.733 CA 1.666 16 residues pruned to eliminate duplicates D: 65 80.280 2.374 1.037 0.733 0.969 0.734 CB 1.738 16 residues pruned to eliminate duplicates E: 15 44.056 2.488 1.112 0.890 0.929 0.714 CA 1.736 15 residues pruned to eliminate duplicates F: 14 32.535 2.341 0.765 0.897 1.000 0.846 CA 1.563 G: 16 52.623 2.387 1.530 0.905 1.000 0.800 CB 1.601 16 residues pruned to eliminate duplicates H: 16 43.856 2.400 1.106 0.904 0.933 0.867 CA 1.709 16 residues pruned to eliminate duplicates I: 15 49.948 2.503 1.235 0.885 1.000 0.929 CA 1.723 15 residues pruned to eliminate duplicates J: 15 50.168 2.363 1.496 0.822 0.929 0.500 CB 1.851 15 residues pruned to eliminate duplicates K: 18 44.070 2.296 0.971 0.859 0.941 0.765 CA 1.847 L: 10 20.928 2.252 0.715 0.845 1.000 1.000 CB 1.343 M: 13 41.035 2.278 0.924 0.902 1.000 0.917 CA 1.928 13 residues pruned to eliminate duplicates N: 16 36.800 2.260 0.870 0.923 1.000 0.867 CA 1.580 O: 14 37.776 2.365 0.960 0.919 1.000 0.923 CA 1.593 14 residues pruned to eliminate duplicates P: 31 19.842 2.103 0.781 0.230 0.867 0.400 CB 1.529 Q: 12 12.591 2.211 0.724 0.320 0.727 0.545 CB 1.669 R: 15 35.237 2.304 0.928 0.870 0.929 0.643 CB 1.666 15 residues pruned to eliminate duplicates S: 15 38.882 2.085 1.105 0.885 1.000 0.857 CA 1.710 15 residues pruned to eliminate duplicates T: 14 41.065 2.444 0.840 0.935 1.000 0.923 CA 1.764 15 residues pruned to eliminate duplicates U: 14 32.533 2.134 0.971 0.858 0.923 0.538 CA 1.710 14 residues pruned to eliminate duplicates V: 14 39.196 2.301 1.012 0.907 1.000 0.769 CA 1.669 14 residues pruned to eliminate duplicates W: 31 27.192 2.206 0.977 0.390 0.833 0.633 CB 1.535 22 residues pruned to eliminate duplicates X: 29 47.342 2.252 1.027 0.765 0.893 0.857 CA 1.735 32 residues pruned to eliminate duplicates Y: 24 43.532 2.282 0.829 0.889 0.913 0.870 CB 1.714 24 residues pruned to eliminate duplicates Z: 26 54.018 2.328 1.136 0.905 0.960 0.800 CA 1.610 26 residues pruned to eliminate duplicates Z: 66 67.975 2.309 0.964 0.678 0.908 0.615 CB 1.739 66 residues pruned to eliminate duplicates Z: 18 48.015 2.240 1.209 0.814 0.941 0.588 CB 1.904 18 residues pruned to eliminate duplicates Z: 15 42.763 2.177 1.085 0.837 1.000 0.643 CA 1.882 15 residues pruned to eliminate duplicates Z: 13 33.630 2.240 0.863 0.902 0.917 0.833 CA 1.809 13 residues pruned to eliminate duplicates Z: 12 39.311 2.466 1.022 0.898 1.000 0.909 CA 1.700 12 residues pruned to eliminate duplicates Z: 14 15.370 1.968 0.694 0.763 0.769 0.615 CA 1.316 14 residues pruned to eliminate duplicates Z: 14 59.314 2.575 1.483 0.889 1.000 0.538 CA 1.853 17 residues pruned to eliminate duplicates Z: 16 42.267 2.330 1.433 0.907 0.867 0.533 CA 1.579 16 residues pruned to eliminate duplicates Z: 15 36.141 2.331 0.849 0.916 1.000 0.857 CA 1.582 15 residues pruned to eliminate duplicates Z: 12 42.265 2.475 1.161 0.910 1.000 0.909 CA 1.690 12 residues pruned to eliminate duplicates Z: 25 59.664 2.391 1.051 0.924 1.000 0.875 CA 1.743 25 residues pruned to eliminate duplicates Z: 16 52.701 2.320 1.559 0.902 0.933 0.467 CA 1.752 16 residues pruned to eliminate duplicates Z: 9 17.236 1.938 0.592 0.819 1.000 0.875 CA 1.498 9 residues pruned to eliminate duplicates Z: 26 55.686 2.391 1.066 0.911 0.960 0.760 CA 1.665 26 residues pruned to eliminate duplicates Z: 16 37.867 2.302 0.952 0.886 0.933 0.800 CA 1.683 16 residues pruned to eliminate duplicates Z: 15 37.308 2.095 1.372 0.850 1.000 0.714 CB 1.486 15 residues pruned to eliminate duplicates Z: 16 42.674 2.302 1.401 0.899 0.933 0.800 CA 1.527 15 residues pruned to eliminate duplicates Z: 16 51.417 2.364 1.379 0.915 1.000 0.867 CB 1.668 15 residues pruned to eliminate duplicates Z: 8 9.183 1.939 0.800 0.465 0.714 0.429 CB 1.442 Z: 8 8.648 1.875 0.126 0.754 0.857 0.714 CB 1.440 9 residues pruned to eliminate duplicates Z: 102 91.082 2.331 1.109 0.679 0.921 0.703 CB 1.698 73 residues pruned to eliminate duplicates Z: 26 46.759 2.342 0.937 0.865 0.920 0.720 CA 1.641 26 residues pruned to eliminate duplicates Z: 25 54.497 2.408 1.033 0.929 0.958 0.875 CA 1.659 25 residues pruned to eliminate duplicates Z: 17 39.769 2.222 1.143 0.916 1.000 0.812 CA 1.475 17 residues pruned to eliminate duplicates Z: 26 60.174 2.357 1.146 0.895 0.960 0.840 CA 1.776 26 residues pruned to eliminate duplicates Z: 19 37.427 2.153 1.075 0.749 0.889 0.444 CA 1.779 19 residues pruned to eliminate duplicates Z: 6 11.365 1.987 0.467 0.807 0.800 0.400 CA 1.667 6 residues pruned to eliminate duplicates Z: 7 17.515 2.040 0.762 0.761 1.000 0.667 CA 1.576 9 residues pruned to eliminate duplicates Z: 26 41.160 2.246 0.727 0.909 1.000 0.880 CA 1.507 26 residues pruned to eliminate duplicates Z: 16 44.422 2.334 1.231 0.914 1.000 0.667 CA 1.558 16 residues pruned to eliminate duplicates Z: 25 72.129 2.401 1.463 0.917 1.000 0.750 CA 1.757 25 residues pruned to eliminate duplicates Z: 15 33.938 2.191 1.052 0.820 0.929 0.786 CA 1.646 15 residues pruned to eliminate duplicates Z: 54 55.093 2.299 1.114 0.568 0.906 0.717 CB 1.609 69 residues pruned to eliminate duplicates Z: 10 16.920 2.040 0.651 0.778 0.889 0.444 CB 1.474 10 residues pruned to eliminate duplicates Z: 26 55.770 2.378 1.108 0.898 0.960 0.840 CA 1.658 26 residues pruned to eliminate duplicates Z: 16 46.581 2.308 1.292 0.931 1.000 0.933 CA 1.589 16 residues pruned to eliminate duplicates Z: 12 7.163 1.762 0.738 0.357 0.818 0.545 CB 1.006 8 residues pruned to eliminate duplicates Z: 6 13.681 1.995 1.474 0.597 0.800 0.800 N 1.412 Z: 6 3.082 1.693 0.930 0.273 0.600 0.400 CB 0.909 6 residues pruned to eliminate duplicates Z: 26 47.848 2.365 0.890 0.881 0.960 0.840 CA 1.615 26 residues pruned to eliminate duplicates Z: 26 58.439 2.377 1.266 0.913 0.960 0.760 CA 1.599 26 residues pruned to eliminate duplicates Z: 115 78.766 2.287 1.085 0.621 0.886 0.632 CB 1.557 115 residues pruned to eliminate duplicates Z: 26 54.179 2.356 0.977 0.899 1.000 0.880 CA 1.663 26 residues pruned to eliminate duplicates Z: 27 54.794 2.269 1.236 0.900 0.923 0.808 CA 1.640 27 residues pruned to eliminate duplicates Z: 43 36.318 2.177 0.934 0.449 0.905 0.667 CB 1.550 32 residues pruned to eliminate duplicates Z: 9 12.274 1.801 0.496 0.680 1.000 0.625 CA 1.364 7 residues pruned to eliminate duplicates Z: 68 61.780 2.320 1.005 0.543 0.925 0.657 CB 1.681 50 residues pruned to eliminate duplicates Z: 61 68.002 2.321 0.918 0.705 0.950 0.700 CA 1.723 61 residues pruned to eliminate duplicates Z: 27 51.764 2.287 1.192 0.876 0.962 0.769 CA 1.531 27 residues pruned to eliminate duplicates Z: 9 16.753 2.344 0.465 0.900 1.000 0.875 CB 1.233 9 residues pruned to eliminate duplicates Z: 87 76.510 2.332 1.087 0.559 0.919 0.686 CB 1.742 88 residues pruned to eliminate duplicates Z: 17 45.374 2.241 1.232 0.914 1.000 0.875 CA 1.604 17 residues pruned to eliminate duplicates Z: 43 46.937 2.327 1.022 0.517 0.905 0.643 CB 1.674 43 residues pruned to eliminate duplicates Z: 76 69.523 2.339 1.115 0.577 0.893 0.653 CB 1.686 76 residues pruned to eliminate duplicates Z: 26 65.268 2.348 1.339 0.913 0.960 0.840 CA 1.753 26 residues pruned to eliminate duplicates Z: 16 46.751 2.272 1.304 0.913 1.000 0.800 CA 1.632 16 residues pruned to eliminate duplicates Z: 15 57.587 2.521 1.397 0.902 1.000 0.786 CA 1.816 15 residues pruned to eliminate duplicates Z: 16 43.049 2.305 1.168 0.888 1.000 0.867 CA 1.602 16 residues pruned to eliminate duplicates Z: 14 54.582 2.473 1.375 0.940 1.000 0.769 CA 1.789 14 residues pruned to eliminate duplicates Z: 12 23.251 2.129 0.695 0.834 0.909 0.545 CA 1.601 12 residues pruned to eliminate duplicates Z: 16 39.131 2.228 0.998 0.915 1.000 0.733 CA 1.604 16 residues pruned to eliminate duplicates Z: 26 58.781 2.364 1.073 0.894 1.000 0.880 CA 1.721 26 residues pruned to eliminate duplicates Z: 14 36.922 2.355 0.875 0.900 1.000 0.923 CA 1.656 14 residues pruned to eliminate duplicates Z: 43 50.888 2.185 1.088 0.693 0.905 0.762 CB 1.595 49 residues pruned to eliminate duplicates Z: 13 14.672 2.182 0.911 0.435 0.667 0.500 CA 1.630 14 residues pruned to eliminate duplicates Z: 71 57.112 2.204 0.971 0.563 0.929 0.686 CB 1.591 71 residues pruned to eliminate duplicates Z: 94 69.112 2.290 1.054 0.541 0.860 0.634 CB 1.701 94 residues pruned to eliminate duplicates Z: 26 51.807 2.308 1.075 0.907 0.960 0.880 CA 1.602 26 residues pruned to eliminate duplicates Z: 18 44.733 2.153 1.297 0.925 1.000 0.941 CA 1.540 18 residues pruned to eliminate duplicates Z: 17 43.184 2.160 1.245 0.916 1.000 0.875 CA 1.572 17 residues pruned to eliminate duplicates Z: 11 15.041 1.846 0.604 0.667 0.900 0.600 N 1.529 11 residues pruned to eliminate duplicates Z: 45 38.851 2.165 1.041 0.480 0.886 0.659 CB 1.525 43 residues pruned to eliminate duplicates Z: 10 25.932 1.999 1.244 0.744 1.000 1.000 CB 1.549 Z: 14 40.020 2.368 0.937 0.945 1.000 0.846 CA 1.675 14 residues pruned to eliminate duplicates Z: 9 10.110 1.763 0.674 0.545 0.875 0.625 N 1.324 Z: 19 30.508 2.258 1.115 0.638 0.778 0.556 CB 1.701 19 residues pruned to eliminate duplicates Z: 102 87.216 2.356 1.055 0.660 0.921 0.703 CB 1.678 102 residues pruned to eliminate duplicates Z: 18 49.673 2.291 1.187 0.816 0.941 0.529 CA 1.941 18 residues pruned to eliminate duplicates Z: 6 3.574 1.901 0.456 0.292 0.600 0.400 CB 1.216 Z: 28 15.540 2.143 0.620 0.290 0.889 0.519 CB 1.227 14 residues pruned to eliminate duplicates Z: 76 50.950 2.212 0.876 0.502 0.893 0.720 CB 1.583 23 residues pruned to eliminate duplicates Z: 7 14.114 2.106 0.508 0.767 1.000 0.667 CB 1.433 7 residues pruned to eliminate duplicates Z: 64 55.992 2.228 1.031 0.556 0.921 0.683 CB 1.603 64 residues pruned to eliminate duplicates Z: 36 63.406 2.367 1.092 0.736 0.971 0.686 CB 1.803 36 residues pruned to eliminate duplicates Z: 68 57.164 2.255 1.033 0.510 0.910 0.567 CB 1.656 68 residues pruned to eliminate duplicates Z: 17 27.780 1.987 0.879 0.857 0.875 0.500 CB 1.567 17 residues pruned to eliminate duplicates Z: 67 61.572 2.342 0.976 0.569 0.909 0.697 CB 1.685 67 residues pruned to eliminate duplicates Z: 13 45.174 2.416 1.124 0.943 1.000 0.917 CA 1.761 Z: 43 47.142 2.340 0.960 0.505 0.952 0.619 CB 1.658 57 residues pruned to eliminate duplicates Z: 8 6.865 1.537 0.282 0.656 0.857 0.429 CB 1.328 8 residues pruned to eliminate duplicates Z: 52 35.351 2.146 1.071 0.463 0.804 0.608 CB 1.439 52 residues pruned to eliminate duplicates Z: 67 66.596 2.342 1.046 0.548 0.955 0.636 CB 1.711 67 residues pruned to eliminate duplicates Z: 13 36.503 2.326 0.922 0.869 1.000 0.750 CA 1.722 13 residues pruned to eliminate duplicates Z: 9 5.385 1.678 0.205 0.697 0.750 0.750 CB 1.049 Z: 26 58.424 2.297 1.291 0.883 0.960 0.640 CB 1.673 26 residues pruned to eliminate duplicates Z: 7 14.087 1.988 1.249 0.490 0.833 0.500 N 1.559 Z: 34 30.441 2.112 0.946 0.551 0.848 0.636 CB 1.445 59 residues pruned to eliminate duplicates Z: 9 8.214 1.649 0.432 0.854 0.875 0.625 CB 1.038 9 residues pruned to eliminate duplicates Z: 16 49.941 2.269 1.402 0.917 1.000 0.867 CA 1.669 16 residues pruned to eliminate duplicates Z: 25 66.930 2.393 1.254 0.953 1.000 0.917 CA 1.743 25 residues pruned to eliminate duplicates Z: 16 35.238 2.366 0.929 0.860 0.933 0.800 CA 1.571 16 residues pruned to eliminate duplicates Z: 116 89.326 2.287 1.173 0.624 0.913 0.678 CB 1.632 116 residues pruned to eliminate duplicates Z: 42 48.266 2.309 1.069 0.533 0.902 0.732 CB 1.693 42 residues pruned to eliminate duplicates Z: 116 97.620 2.301 1.202 0.672 0.930 0.617 CB 1.647 115 residues pruned to eliminate duplicates Z: 68 62.643 2.306 1.039 0.538 0.925 0.657 CB 1.695 68 residues pruned to eliminate duplicates Z: 53 45.119 2.202 0.914 0.605 0.885 0.596 CB 1.519 53 residues pruned to eliminate duplicates Z: 12 12.286 1.816 0.983 0.795 0.727 0.364 CB 1.092 12 residues pruned to eliminate duplicates Z: 13 13.106 1.961 0.465 0.496 0.833 0.583 CB 1.586 13 residues pruned to eliminate duplicates Z: 14 64.950 2.586 1.580 0.927 1.000 0.538 CB 1.892 14 residues pruned to eliminate duplicates Z: 29 20.389 2.115 0.753 0.316 0.929 0.571 CB 1.372 7 residues pruned to eliminate duplicates Z: 162 112.748 2.336 1.072 0.648 0.950 0.739 CB 1.683 283 residues pruned to eliminate duplicates Z: 17 17.190 2.093 0.880 0.511 0.812 0.562 CA 1.329 17 residues pruned to eliminate duplicates Z: 8 15.827 2.198 0.461 0.832 1.000 0.857 CB 1.399 8 residues pruned to eliminate duplicates Z: 26 17.676 1.996 0.995 0.458 0.800 0.520 CB 1.158 26 residues pruned to eliminate duplicates Z: 9 10.522 1.899 1.010 0.404 0.875 0.500 CB 1.232 Z: 7 9.829 1.989 0.417 0.828 0.833 0.667 CA 1.287 7 residues pruned to eliminate duplicates Z: 10 19.687 2.200 0.481 0.836 1.000 1.000 CB 1.508 10 residues pruned to eliminate duplicates Z: 54 48.086 2.213 1.036 0.600 0.887 0.698 CB 1.504 54 residues pruned to eliminate duplicates Z: 43 42.247 2.215 1.145 0.480 0.905 0.619 CB 1.548 Z: 17 12.902 1.998 0.889 0.306 0.750 0.438 CB 1.413 16 residues pruned to eliminate duplicates Z: 9 12.991 2.078 0.775 0.812 0.875 0.625 CB 1.085 9 residues pruned to eliminate duplicates Z: 11 12.068 1.908 0.636 0.656 0.800 0.700 N 1.321 11 residues pruned to eliminate duplicates Z: 16 55.896 2.283 1.518 0.936 1.000 0.333 CB 1.748 16 residues pruned to eliminate duplicates Z: 47 62.600 2.387 1.065 0.600 0.935 0.696 CA 1.821 47 residues pruned to eliminate duplicates Z: 138 90.558 2.324 1.069 0.583 0.898 0.657 CB 1.654 159 residues pruned to eliminate duplicates Z: 25 14.091 2.034 0.685 0.236 0.875 0.458 CB 1.302 25 residues pruned to eliminate duplicates Z: 46 40.071 2.155 1.077 0.470 0.889 0.644 CB 1.547 46 residues pruned to eliminate duplicates Z: 6 4.131 1.917 1.022 0.431 0.800 0.600 CB 0.640 Z: 46 38.598 2.177 1.056 0.434 0.844 0.711 CB 1.631 46 residues pruned to eliminate duplicates Z: 16 40.482 2.270 1.053 0.887 1.000 0.800 CA 1.617 16 residues pruned to eliminate duplicates Z: 10 18.006 2.210 0.424 0.860 1.000 0.889 CB 1.403 10 residues pruned to eliminate duplicates Z: 9 19.954 2.156 0.624 0.832 1.000 0.750 CA 1.512 9 residues pruned to eliminate duplicates Z: 6 2.708 1.775 0.675 0.469 0.600 0.600 CB 0.700 Z: 53 48.931 2.190 1.067 0.585 0.923 0.673 CB 1.496 53 residues pruned to eliminate duplicates Z: 8 12.059 1.829 0.420 0.900 1.000 0.429 CA 1.253 8 residues pruned to eliminate duplicates Z: 58 66.585 2.330 0.967 0.695 0.912 0.789 CA 1.766 58 residues pruned to eliminate duplicates Z: 17 39.033 2.129 1.250 0.839 0.938 0.750 CA 1.622 17 residues pruned to eliminate duplicates Z: 22 27.196 2.152 0.837 0.662 0.857 0.714 CB 1.507 Z: 24 22.965 2.070 0.873 0.506 0.826 0.565 CB 1.485 24 residues pruned to eliminate duplicates Z: 106 97.498 2.331 1.236 0.664 0.914 0.667 CB 1.714 106 residues pruned to eliminate duplicates Z: 7 6.910 1.630 0.426 0.625 0.833 0.667 CB 1.294 Z: 8 12.221 1.912 0.386 0.862 1.000 0.571 CB 1.280 8 residues pruned to eliminate duplicates Z: 8 14.407 1.791 0.747 0.896 1.000 0.857 CA 1.247 9 residues pruned to eliminate duplicates Z: 10 5.016 1.913 0.681 0.363 0.667 0.444 CB 0.905 Z: 14 11.740 1.810 0.683 0.470 0.846 0.692 N 1.303 14 residues pruned to eliminate duplicates Z: 10 17.978 2.105 0.765 0.841 1.000 0.667 CB 1.203 10 residues pruned to eliminate duplicates Z: 25 67.704 2.365 1.406 0.916 1.000 0.583 CA 1.716 25 residues pruned to eliminate duplicates Z: 10 17.416 2.131 0.585 0.810 1.000 0.778 CB 1.312 10 residues pruned to eliminate duplicates Z: 51 75.792 2.401 1.110 0.701 0.980 0.700 CA 1.797 51 residues pruned to eliminate duplicates Z: 87 79.112 2.326 1.144 0.582 0.942 0.640 CB 1.678 110 residues pruned to eliminate duplicates Z: 25 26.511 2.040 1.004 0.505 0.875 0.708 CB 1.504 Z: 52 40.811 2.159 0.983 0.528 0.922 0.608 CB 1.409 52 residues pruned to eliminate duplicates Z: 7 3.632 1.358 0.872 0.291 0.667 0.500 CA 1.106 Z: 110 75.488 2.305 0.967 0.577 0.908 0.688 CB 1.631 110 residues pruned to eliminate duplicates Z: 10 20.699 2.116 1.035 0.804 0.778 0.444 CB 1.579 10 residues pruned to eliminate duplicates Z: 20 25.130 2.062 0.897 0.538 0.947 0.526 CB 1.499 20 residues pruned to eliminate duplicates Z: 16 5.897 1.673 0.420 0.309 0.867 0.467 CB 0.914 Z: 26 44.509 2.279 0.898 0.848 0.960 0.520 CA 1.590 26 residues pruned to eliminate duplicates Z: 42 45.187 2.283 0.924 0.603 0.902 0.780 CB 1.615 42 residues pruned to eliminate duplicates Z: 10 22.295 2.160 1.176 0.876 1.000 0.778 CB 1.150 10 residues pruned to eliminate duplicates Z: 12 22.073 2.211 0.918 0.822 0.727 0.455 CB 1.633 12 residues pruned to eliminate duplicates Z: 14 13.943 1.928 0.401 0.789 0.923 0.462 CB 1.204 14 residues pruned to eliminate duplicates Z: 61 72.706 2.339 1.208 0.669 0.933 0.567 CB 1.666 61 residues pruned to eliminate duplicates Z: 6 14.091 2.080 0.426 0.797 1.000 0.800 CB 1.638 Z: 6 3.146 1.211 0.299 0.474 1.000 0.600 N 0.919 6 residues pruned to eliminate duplicates Z: 23 20.465 2.118 0.932 0.336 0.864 0.545 CB 1.477 23 residues pruned to eliminate duplicates Z: 14 9.383 1.837 0.083 0.824 0.846 0.462 CB 1.167 14 residues pruned to eliminate duplicates Z: 6 4.744 1.851 0.127 0.503 0.800 0.400 C 1.267 Z: 32 17.530 2.033 0.731 0.302 0.774 0.387 CB 1.441 27 residues pruned to eliminate duplicates 7 1.250 1.491 0.226 0.248 0.667 0.333 CB 0.559 ? Z: 23 27.080 2.047 1.029 0.702 0.909 0.682 CB 1.272 11 residues pruned to eliminate duplicates Z: 18 30.818 1.995 0.922 0.800 0.941 0.529 CB 1.594 18 residues pruned to eliminate duplicates Z: 12 3.765 1.663 0.470 0.221 0.727 0.545 CB 0.886 7 residues pruned to eliminate duplicates Z: 9 14.542 2.313 0.857 0.862 0.875 0.875 CB 1.005 9 residues pruned to eliminate duplicates Z: 6 3.118 1.202 0.969 0.671 0.800 0.800 CB 0.629 Z: 14 16.032 2.077 0.665 0.577 0.923 0.692 CB 1.294 14 residues pruned to eliminate duplicates Z: 7 3.626 1.494 0.345 0.239 0.833 0.333 CB 1.197 Z: 52 76.245 2.327 1.243 0.742 0.941 0.667 CB 1.750 52 residues pruned to eliminate duplicates Z: 61 49.200 2.141 1.098 0.533 0.933 0.650 CB 1.467 61 residues pruned to eliminate duplicates Z: 64 59.205 2.247 0.934 0.592 0.952 0.714 CB 1.650 71 residues pruned to eliminate duplicates Z: 6 5.868 1.784 0.082 0.743 1.000 1.000 CB 1.094 7 residues pruned to eliminate duplicates Z: 7 7.794 1.755 0.465 0.642 0.833 0.833 N 1.300 Z: 18 8.421 1.724 0.615 0.325 0.824 0.471 CA 1.079 18 residues pruned to eliminate duplicates Z: 65 49.758 2.225 1.037 0.476 0.891 0.594 CB 1.579 120 residues pruned to eliminate duplicates Z: 7 16.654 2.039 1.062 0.746 1.000 1.000 CA 1.297 7 residues pruned to eliminate duplicates Z: 45 48.349 2.295 1.155 0.514 0.932 0.659 CB 1.560 45 residues pruned to eliminate duplicates Z: 17 41.106 2.312 1.071 0.897 0.938 0.875 CA 1.638 17 residues pruned to eliminate duplicates Z: 44 44.209 2.311 0.919 0.533 0.884 0.744 CB 1.665 44 residues pruned to eliminate duplicates Z: 10 6.128 1.785 0.313 0.398 0.667 0.444 CB 1.456 Z: 11 2.982 1.502 0.206 0.176 0.800 0.300 CB 0.962 Z: 7 24.522 2.026 1.449 0.687 1.000 1.000 CA 1.700 7 residues pruned to eliminate duplicates Z: 104 91.167 2.322 1.174 0.656 0.922 0.631 CB 1.669 104 residues pruned to eliminate duplicates Z: 77 64.282 2.332 1.086 0.541 0.855 0.645 CB 1.703 77 residues pruned to eliminate duplicates Z: 12 17.297 2.082 0.944 0.656 0.818 0.636 CB 1.363 Z: 60 78.450 2.355 1.206 0.685 0.932 0.661 CA 1.780 60 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 63 53.646 2.330 0.936 0.534 0.871 0.677 CB 1.677 62 residues pruned to eliminate duplicates Z: 19 40.310 2.327 0.995 0.684 0.889 0.556 CB 1.946 19 residues pruned to eliminate duplicates Z: 15 34.808 2.210 1.081 0.750 1.000 0.643 CA 1.618 15 residues pruned to eliminate duplicates Z: 62 62.613 2.350 1.016 0.551 0.918 0.623 CB 1.754 62 residues pruned to eliminate duplicates Z: 19 33.670 2.090 0.889 0.798 0.889 0.611 CA 1.743 19 residues pruned to eliminate duplicates Z: 39 59.176 2.312 1.187 0.630 0.947 0.632 CA 1.773 39 residues pruned to eliminate duplicates Z: 24 45.353 2.400 1.097 0.631 0.913 0.522 CA 1.819 24 residues pruned to eliminate duplicates Z: 87 68.980 2.304 1.054 0.550 0.884 0.640 CB 1.694 99 residues pruned to eliminate duplicates Z: 131 104.479 2.374 1.182 0.591 0.923 0.631 CB 1.756 131 residues pruned to eliminate duplicates Z: 95 70.544 2.302 1.062 0.544 0.904 0.617 CB 1.623 95 residues pruned to eliminate duplicates Z: 89 72.638 2.280 1.102 0.522 0.932 0.682 CB 1.696 89 residues pruned to eliminate duplicates Z: 88 74.927 2.331 1.107 0.562 0.920 0.667 CB 1.675 88 residues pruned to eliminate duplicates Z: 83 66.983 2.296 1.097 0.523 0.890 0.573 CB 1.686 83 residues pruned to eliminate duplicates Z: 87 72.807 2.327 1.049 0.567 0.919 0.663 CB 1.680 87 residues pruned to eliminate duplicates Z: 67 65.459 2.318 1.055 0.556 0.955 0.682 CB 1.679 67 residues pruned to eliminate duplicates Z: 87 79.165 2.339 1.103 0.580 0.942 0.698 CB 1.706 87 residues pruned to eliminate duplicates Z: 65 67.536 2.391 1.025 0.539 0.953 0.672 CB 1.760 65 residues pruned to eliminate duplicates Z: 88 68.316 2.316 1.037 0.545 0.897 0.667 CB 1.656 88 residues pruned to eliminate duplicates Z: 88 72.380 2.318 1.083 0.551 0.920 0.644 CB 1.663 88 residues pruned to eliminate duplicates Z: 75 65.132 2.333 0.980 0.537 0.905 0.703 CB 1.745 75 residues pruned to eliminate duplicates Z: 66 65.869 2.367 1.093 0.557 0.908 0.523 CB 1.719 66 residues pruned to eliminate duplicates Z: 77 53.180 2.189 0.933 0.531 0.921 0.632 CB 1.519 77 residues pruned to eliminate duplicates Z: 77 72.089 2.337 1.078 0.554 0.934 0.671 CB 1.730 77 residues pruned to eliminate duplicates Z: 89 72.794 2.314 1.082 0.561 0.909 0.716 CB 1.669 89 residues pruned to eliminate duplicates Z: 63 49.984 2.275 0.938 0.502 0.903 0.645 CB 1.591 63 residues pruned to eliminate duplicates Z: 81 60.231 2.238 1.030 0.521 0.887 0.613 CB 1.635 81 residues pruned to eliminate duplicates Z: 77 69.592 2.337 1.136 0.527 0.921 0.645 CB 1.690 77 residues pruned to eliminate duplicates Z: 82 55.724 2.170 0.962 0.536 0.901 0.630 CB 1.557 82 residues pruned to eliminate duplicates Z: 67 64.660 2.360 1.069 0.532 0.909 0.621 CB 1.737 67 residues pruned to eliminate duplicates Z: 45 66.234 2.406 1.098 0.641 0.932 0.727 CA 1.860 47 residues pruned to eliminate duplicates Z: 12 36.230 2.404 1.082 0.850 0.909 0.636 CA 1.779 12 residues pruned to eliminate duplicates Z: 87 73.011 2.328 1.083 0.569 0.895 0.651 CB 1.697 87 residues pruned to eliminate duplicates Z: 65 63.306 2.284 1.128 0.581 0.938 0.750 CB 1.607 65 residues pruned to eliminate duplicates Z: 67 57.222 2.315 1.040 0.526 0.894 0.652 CB 1.626 67 residues pruned to eliminate duplicates Z: 88 71.969 2.301 1.125 0.573 0.897 0.655 CB 1.640 88 residues pruned to eliminate duplicates Z: 49 65.214 2.370 1.091 0.622 0.938 0.771 CA 1.805 49 residues pruned to eliminate duplicates Z: 43 50.782 2.338 1.042 0.558 0.929 0.762 CB 1.671 43 residues pruned to eliminate duplicates Z: 87 72.517 2.319 1.007 0.571 0.930 0.721 CB 1.687 87 residues pruned to eliminate duplicates Z: 88 75.094 2.306 1.099 0.571 0.954 0.690 CB 1.629 88 residues pruned to eliminate duplicates Z: 87 71.031 2.261 1.039 0.606 0.907 0.674 CB 1.656 87 residues pruned to eliminate duplicates Z: 77 67.230 2.349 1.076 0.551 0.895 0.645 CB 1.682 77 residues pruned to eliminate duplicates Z: 53 46.530 2.272 0.959 0.508 0.904 0.673 CB 1.591 53 residues pruned to eliminate duplicates Z: 65 47.789 2.255 0.863 0.496 0.906 0.641 CB 1.575 65 residues pruned to eliminate duplicates Z: 71 59.146 2.331 1.004 0.504 0.900 0.629 CB 1.674 71 residues pruned to eliminate duplicates Z: 67 60.562 2.348 1.026 0.522 0.909 0.636 CB 1.687 67 residues pruned to eliminate duplicates Z: 66 53.332 2.278 0.957 0.510 0.892 0.631 CB 1.647 66 residues pruned to eliminate duplicates Z: 43 38.726 2.205 1.062 0.484 0.881 0.667 CB 1.515 43 residues pruned to eliminate duplicates Z: 54 63.451 2.360 0.975 0.571 0.962 0.642 CB 1.815 54 residues pruned to eliminate duplicates Z: 44 37.046 2.181 1.007 0.505 0.884 0.651 CB 1.453 44 residues pruned to eliminate duplicates Z: 44 39.165 2.203 1.134 0.480 0.860 0.651 CB 1.507 44 residues pruned to eliminate duplicates Z: 44 42.440 2.275 0.902 0.522 0.930 0.674 CB 1.574 44 residues pruned to eliminate duplicates Z: 43 48.853 2.331 0.964 0.550 0.929 0.714 CB 1.689 43 residues pruned to eliminate duplicates Z: 88 71.694 2.295 1.027 0.571 0.931 0.655 CB 1.656 88 residues pruned to eliminate duplicates Z: 68 67.255 2.326 1.049 0.551 0.925 0.672 CB 1.773 68 residues pruned to eliminate duplicates Z: 44 39.185 2.201 1.009 0.503 0.884 0.698 CB 1.526 44 residues pruned to eliminate duplicates Z: 22 22.302 2.222 0.910 0.347 0.905 0.667 CB 1.497 22 residues pruned to eliminate duplicates Z: 89 62.396 2.227 1.072 0.524 0.875 0.636 CB 1.609 89 residues pruned to eliminate duplicates Z: 77 74.098 2.345 1.068 0.559 0.961 0.658 CB 1.723 75 residues pruned to eliminate duplicates Z: 6 13.162 1.904 0.964 0.462 1.000 0.800 O 1.635 6 residues pruned to eliminate duplicates Z: 35 41.812 2.225 1.119 0.562 0.912 0.618 CB 1.571 35 residues pruned to eliminate duplicates Z: 40 20.038 1.996 0.760 0.332 0.821 0.487 CB 1.339 40 residues pruned to eliminate duplicates Z: 65 61.712 2.332 1.000 0.553 0.906 0.641 CB 1.732 65 residues pruned to eliminate duplicates Z: 75 66.600 2.318 0.932 0.618 0.932 0.676 CB 1.658 75 residues pruned to eliminate duplicates Z: 60 85.957 2.388 1.149 0.723 0.983 0.847 CA 1.814 60 residues pruned to eliminate duplicates Z: 13 21.619 2.192 0.680 0.585 0.917 0.583 CB 1.703 13 residues pruned to eliminate duplicates Z: 11 28.386 2.349 0.827 0.738 1.000 0.800 CA 1.690 11 residues pruned to eliminate duplicates Z: 28 37.408 2.204 0.867 0.631 0.963 0.593 CB 1.606 28 residues pruned to eliminate duplicates Z: 48 62.467 2.308 0.964 0.763 0.957 0.702 CB 1.662 48 residues pruned to eliminate duplicates Z: 38 28.928 2.183 0.735 0.427 0.892 0.541 CB 1.519 38 residues pruned to eliminate duplicates Z: 18 20.685 2.098 0.777 0.557 0.882 0.529 CB 1.443 18 residues pruned to eliminate duplicates Z: 16 25.185 2.209 0.867 0.619 0.933 0.600 CB 1.510 16 residues pruned to eliminate duplicates Z: 68 78.414 2.304 1.035 0.718 0.970 0.672 CA 1.730 68 residues pruned to eliminate duplicates Z: 108 86.020 2.309 1.064 0.669 0.935 0.720 CB 1.597 108 residues pruned to eliminate duplicates Z: 117 85.794 2.285 0.937 0.644 0.957 0.707 CB 1.644 117 residues pruned to eliminate duplicates Z: 54 69.401 2.385 1.000 0.677 0.943 0.755 CB 1.801 54 residues pruned to eliminate duplicates Z: 61 78.408 2.422 1.029 0.693 0.950 0.783 CB 1.818 61 residues pruned to eliminate duplicates Z: 75 74.261 2.343 1.062 0.621 0.946 0.716 CB 1.686 75 residues pruned to eliminate duplicates Z: 85 69.975 2.281 0.933 0.612 0.917 0.643 CB 1.698 85 residues pruned to eliminate duplicates Z: 59 75.974 2.398 1.080 0.685 0.931 0.707 CB 1.813 59 residues pruned to eliminate duplicates Z: 109 88.059 2.307 1.206 0.606 0.907 0.694 CB 1.659 109 residues pruned to eliminate duplicates Z: 87 78.932 2.352 1.060 0.583 0.930 0.628 CB 1.744 87 residues pruned to eliminate duplicates Z: 44 61.725 2.369 1.029 0.763 0.907 0.628 CB 1.710 44 residues pruned to eliminate duplicates Z: 64 68.574 2.328 0.982 0.694 0.937 0.730 CB 1.675 64 residues pruned to eliminate duplicates Z: 57 65.746 2.295 1.016 0.664 0.964 0.696 CA 1.693 57 residues pruned to eliminate duplicates Z: 35 52.158 2.326 1.087 0.781 0.853 0.765 CB 1.687 35 residues pruned to eliminate duplicates Z: 86 59.708 2.232 0.856 0.554 0.918 0.612 CB 1.617 86 residues pruned to eliminate duplicates Z: 75 53.869 2.237 0.929 0.557 0.851 0.676 CB 1.612 75 residues pruned to eliminate duplicates Z: 60 56.318 2.258 1.083 0.593 0.864 0.644 CA 1.650 60 residues pruned to eliminate duplicates Z: 60 82.794 2.373 1.241 0.697 0.932 0.729 CB 1.817 60 residues pruned to eliminate duplicates Z: 50 82.409 2.461 1.216 0.722 0.959 0.653 CB 1.841 50 residues pruned to eliminate duplicates Z: 83 74.901 2.327 1.076 0.658 0.902 0.707 CB 1.638 83 residues pruned to eliminate duplicates Z: 45 64.392 2.379 1.087 0.757 0.932 0.705 CB 1.670 45 residues pruned to eliminate duplicates Z: 90 87.987 2.330 1.109 0.682 0.933 0.730 CB 1.721 90 residues pruned to eliminate duplicates Z: 51 69.687 2.403 1.130 0.706 0.900 0.740 CA 1.774 51 residues pruned to eliminate duplicates Z: 54 79.195 2.373 1.213 0.682 0.981 0.792 CA 1.787 54 residues pruned to eliminate duplicates Z: 51 77.423 2.377 1.176 0.720 0.980 0.780 CA 1.770 51 residues pruned to eliminate duplicates Z: 54 51.246 2.184 0.968 0.641 0.887 0.585 CB 1.619 54 residues pruned to eliminate duplicates Z: 115 97.268 2.331 1.099 0.673 0.956 0.737 CB 1.660 115 residues pruned to eliminate duplicates Z: 50 79.495 2.440 1.126 0.724 0.980 0.755 CA 1.826 50 residues pruned to eliminate duplicates Z: 49 78.009 2.465 1.127 0.748 0.958 0.833 CA 1.796 49 residues pruned to eliminate duplicates Z: 116 95.951 2.328 1.117 0.659 0.965 0.713 CB 1.623 116 residues pruned to eliminate duplicates Z: 51 73.764 2.440 0.982 0.731 0.980 0.800 CA 1.788 51 residues pruned to eliminate duplicates Z: 58 68.501 2.317 0.953 0.698 0.965 0.754 CA 1.734 58 residues pruned to eliminate duplicates Z: 89 92.310 2.345 1.177 0.687 0.932 0.761 CB 1.742 89 residues pruned to eliminate duplicates Z: 50 84.817 2.455 1.225 0.726 1.000 0.755 CA 1.810 50 residues pruned to eliminate duplicates Z: 52 75.839 2.399 1.142 0.712 0.961 0.706 CA 1.776 52 residues pruned to eliminate duplicates Z: 25 45.292 2.397 1.183 0.554 0.958 0.583 CB 1.749 25 residues pruned to eliminate duplicates Z: 58 75.400 2.336 1.155 0.685 0.947 0.737 CB 1.766 58 residues pruned to eliminate duplicates Z: 68 72.218 2.361 1.088 0.655 0.896 0.776 CB 1.730 68 residues pruned to eliminate duplicates Z: 61 71.367 2.363 1.162 0.692 0.900 0.650 CA 1.681 61 residues pruned to eliminate duplicates Z: 113 86.118 2.289 1.052 0.655 0.920 0.679 CB 1.631 113 residues pruned to eliminate duplicates Z: 103 94.172 2.351 1.140 0.662 0.961 0.725 CB 1.660 103 residues pruned to eliminate duplicates Z: 109 100.436 2.356 1.188 0.651 0.944 0.648 CB 1.724 109 residues pruned to eliminate duplicates Z: 51 78.424 2.407 1.225 0.710 0.960 0.640 CA 1.783 51 residues pruned to eliminate duplicates Z: 51 78.507 2.413 1.176 0.746 0.980 0.740 CA 1.731 51 residues pruned to eliminate duplicates Z: 84 76.300 2.361 1.022 0.603 0.916 0.687 CB 1.738 84 residues pruned to eliminate duplicates Z: 50 82.731 2.455 1.168 0.728 0.980 0.755 CA 1.845 50 residues pruned to eliminate duplicates Z: 63 78.838 2.391 1.194 0.703 0.919 0.742 CB 1.726 63 residues pruned to eliminate duplicates Z: 50 82.357 2.447 1.241 0.731 0.980 0.735 CA 1.780 50 residues pruned to eliminate duplicates Z: 58 76.958 2.384 1.215 0.670 0.947 0.632 CB 1.742 58 residues pruned to eliminate duplicates Z: 112 94.808 2.358 1.099 0.652 0.937 0.649 CB 1.684 112 residues pruned to eliminate duplicates Z: 114 95.449 2.331 1.123 0.669 0.920 0.726 CB 1.686 114 residues pruned to eliminate duplicates Z: 105 91.969 2.329 1.135 0.674 0.933 0.740 CB 1.655 105 residues pruned to eliminate duplicates Z: 42 50.525 2.233 1.164 0.644 0.902 0.756 CB 1.582 42 residues pruned to eliminate duplicates Z: 104 95.548 2.318 1.208 0.667 0.932 0.631 CB 1.691 104 residues pruned to eliminate duplicates Z: 54 50.875 2.239 0.961 0.613 0.962 0.736 CB 1.487 54 residues pruned to eliminate duplicates Z: 105 97.174 2.328 1.218 0.666 0.942 0.663 CB 1.679 105 residues pruned to eliminate duplicates Z: 56 52.227 2.237 1.126 0.600 0.909 0.673 CB 1.481 56 residues pruned to eliminate duplicates Z: 135 85.597 2.293 1.047 0.577 0.881 0.627 CB 1.662 135 residues pruned to eliminate duplicates Z: 102 96.295 2.351 1.135 0.685 0.950 0.723 CB 1.694 102 residues pruned to eliminate duplicates Z: 54 52.117 2.227 1.038 0.619 0.906 0.736 CB 1.556 54 residues pruned to eliminate duplicates Z: 106 96.840 2.321 1.250 0.654 0.924 0.657 CB 1.696 106 residues pruned to eliminate duplicates Z: 53 53.820 2.251 1.080 0.572 0.942 0.712 CB 1.578 53 residues pruned to eliminate duplicates Z: 113 98.368 2.330 1.146 0.660 0.946 0.688 CB 1.693 113 residues pruned to eliminate duplicates Z: 103 91.447 2.332 1.103 0.651 0.941 0.676 CB 1.704 103 residues pruned to eliminate duplicates Z: 53 60.814 2.270 1.181 0.623 0.962 0.673 CB 1.578 53 residues pruned to eliminate duplicates Z: 10 22.224 2.200 0.734 0.809 1.000 1.000 CB 1.484 10 residues pruned to eliminate duplicates Z: 53 53.857 2.272 1.112 0.581 0.942 0.692 CB 1.528 53 residues pruned to eliminate duplicates Z: 159 117.789 2.326 1.164 0.645 0.956 0.652 CB 1.701 159 residues pruned to eliminate duplicates Z: 54 55.765 2.230 1.098 0.610 0.962 0.585 CB 1.533 54 residues pruned to eliminate duplicates Z: 104 92.235 2.323 1.265 0.634 0.922 0.553 CB 1.651 104 residues pruned to eliminate duplicates Z: 40 39.932 2.212 1.068 0.599 0.923 0.590 CB 1.378 40 residues pruned to eliminate duplicates Z: 40 40.923 2.175 1.060 0.548 0.923 0.744 CB 1.512 40 residues pruned to eliminate duplicates Z: 104 94.019 2.327 1.247 0.653 0.932 0.660 CB 1.649 104 residues pruned to eliminate duplicates Z: 75 63.936 2.266 1.157 0.570 0.905 0.568 CB 1.570 75 residues pruned to eliminate duplicates Z: 104 97.297 2.330 1.259 0.664 0.942 0.650 CB 1.662 104 residues pruned to eliminate duplicates Z: 160 110.472 2.328 1.131 0.623 0.937 0.648 CB 1.678 160 residues pruned to eliminate duplicates Z: 114 99.097 2.342 1.230 0.651 0.929 0.619 CB 1.669 114 residues pruned to eliminate duplicates Z: 39 60.961 2.309 1.345 0.667 0.974 0.684 CB 1.606 39 residues pruned to eliminate duplicates Z: 114 93.985 2.335 1.121 0.662 0.929 0.602 CB 1.653 114 residues pruned to eliminate duplicates Z: 106 94.062 2.324 1.220 0.655 0.943 0.724 CB 1.635 106 residues pruned to eliminate duplicates Z: 76 64.565 2.237 1.171 0.589 0.893 0.467 CB 1.578 76 residues pruned to eliminate duplicates Z: 114 94.157 2.336 1.172 0.639 0.938 0.611 CB 1.634 114 residues pruned to eliminate duplicates Z: 31 33.375 2.112 1.233 0.561 0.900 0.367 CB 1.352 31 residues pruned to eliminate duplicates Z: 54 51.689 2.214 1.140 0.599 0.943 0.491 CB 1.445 54 residues pruned to eliminate duplicates Z: 53 61.352 2.248 1.251 0.628 0.981 0.538 CB 1.521 53 residues pruned to eliminate duplicates Z: 37 43.658 2.207 1.223 0.598 0.944 0.611 CB 1.430 37 residues pruned to eliminate duplicates Z: 53 59.292 2.249 1.275 0.614 0.942 0.596 CB 1.532 53 residues pruned to eliminate duplicates Z: 54 50.361 2.223 1.071 0.614 0.906 0.623 CB 1.489 54 residues pruned to eliminate duplicates Z: 36 41.992 2.227 1.078 0.606 0.914 0.543 CB 1.516 36 residues pruned to eliminate duplicates Z: 105 97.100 2.317 1.229 0.657 0.952 0.596 CB 1.674 105 residues pruned to eliminate duplicates Z: 21 20.702 2.104 0.898 0.444 0.900 0.650 CB 1.364 21 residues pruned to eliminate duplicates Z: 7 5.501 1.448 1.292 0.209 0.833 0.333 CB 1.145 7 residues pruned to eliminate duplicates Z: 105 87.666 2.282 1.171 0.647 0.942 0.731 CB 1.605 105 residues pruned to eliminate duplicates Z: 113 98.280 2.348 1.194 0.644 0.938 0.679 CB 1.681 113 residues pruned to eliminate duplicates Z: 104 96.742 2.323 1.151 0.668 0.971 0.612 CB 1.681 104 residues pruned to eliminate duplicates Z: 39 41.687 2.181 1.184 0.608 0.895 0.737 CB 1.432 39 residues pruned to eliminate duplicates Z: 8 11.479 1.745 0.478 0.861 1.000 0.857 CA 1.237 8 residues pruned to eliminate duplicates Z: 35 48.347 2.265 1.258 0.592 0.971 0.500 CB 1.529 35 residues pruned to eliminate duplicates Z: 113 94.611 2.331 1.156 0.649 0.920 0.688 CB 1.683 113 residues pruned to eliminate duplicates Z: 54 57.029 2.244 1.233 0.628 0.925 0.660 CB 1.499 54 residues pruned to eliminate duplicates Z: 54 55.979 2.240 1.206 0.628 0.925 0.585 CB 1.493 54 residues pruned to eliminate duplicates Z: 25 11.938 1.828 0.311 0.415 0.875 0.458 CB 1.269 17 residues pruned to eliminate duplicates Z: 6 4.399 1.784 0.201 0.262 0.800 0.200 O 1.506 Z: 7 5.203 1.451 0.974 0.407 0.833 0.833 O 0.981 7 residues pruned to eliminate duplicates Z: 9 16.661 2.072 1.036 0.773 1.000 0.875 CB 1.097 9 residues pruned to eliminate duplicates Z: 11 10.432 1.934 0.734 0.533 0.800 0.800 CB 1.191 11 residues pruned to eliminate duplicates Z: 15 15.566 1.962 0.888 0.540 0.857 0.571 CB 1.260 19 residues pruned to eliminate duplicates Z: 6 2.253 1.280 0.675 0.426 1.000 0.800 N 0.508 6 residues pruned to eliminate duplicates Z: 12 19.195 2.029 0.999 0.692 0.909 0.818 CB 1.316 12 residues pruned to eliminate duplicates Z: 13 14.826 2.174 0.777 0.355 0.750 0.500 CB 1.729 Z: 11 15.513 2.053 0.915 0.471 0.900 0.700 CA 1.427 13 residues pruned to eliminate duplicates Z: 10 13.290 1.857 0.637 0.505 1.000 0.556 N 1.450 10 residues pruned to eliminate duplicates Z: 13 19.135 2.233 0.694 0.390 0.917 0.417 CA 1.790 11 residues pruned to eliminate duplicates Z: 7 14.701 1.889 0.756 0.846 1.000 0.667 CB 1.344 7 residues pruned to eliminate duplicates Z: 10 10.409 2.268 0.443 0.356 0.778 0.556 CB 1.593 10 residues pruned to eliminate duplicates Z: 57 47.944 2.228 0.949 0.507 0.893 0.643 CB 1.640 70 residues pruned to eliminate duplicates Z: 24 22.155 2.225 0.781 0.332 0.913 0.696 CB 1.534 Z: 7 8.124 1.668 0.574 0.446 1.000 0.667 CA 1.335 7 residues pruned to eliminate duplicates Z: 32 16.017 2.062 0.617 0.280 0.742 0.516 CB 1.491 32 residues pruned to eliminate duplicates Z: 25 17.232 2.199 0.665 0.256 0.833 0.417 CB 1.525 25 residues pruned to eliminate duplicates Z: 32 20.727 2.126 0.620 0.285 0.903 0.419 CB 1.525 25 residues pruned to eliminate duplicates Z: 6 4.097 1.848 0.384 0.274 1.000 0.600 CB 0.925 6 residues pruned to eliminate duplicates Z: 32 18.261 2.150 0.529 0.275 0.839 0.387 CB 1.535 32 residues pruned to eliminate duplicates Z: 77 77.114 2.334 1.037 0.610 0.961 0.658 CB 1.745 108 residues pruned to eliminate duplicates Z: 35 17.099 2.034 0.587 0.295 0.853 0.471 CB 1.341 44 residues pruned to eliminate duplicates Z: 24 14.684 2.096 0.595 0.325 0.826 0.478 CB 1.345 24 residues pruned to eliminate duplicates Z: 40 19.859 2.066 0.629 0.306 0.846 0.410 CB 1.386 40 residues pruned to eliminate duplicates 205 residues left after pruning, divided into chains as follows: A: 7 B: 45 C: 137 D: 7 E: 9 CC for partial structure against native data = 36.50 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.697, Connect. = 0.765 for dens.mod. cycle 1 = 0.300, Contrast = 0.815, Connect. = 0.796 for dens.mod. cycle 2 = 0.300, Contrast = 0.983, Connect. = 0.821 for dens.mod. cycle 3 = 0.300, Contrast = 1.012, Connect. = 0.823 for dens.mod. cycle 4 = 0.300, Contrast = 1.039, Connect. = 0.825 for dens.mod. cycle 5 = 0.300, Contrast = 1.050, Connect. = 0.826 for dens.mod. cycle 6 = 0.300, Contrast = 1.060, Connect. = 0.827 for dens.mod. cycle 7 = 0.300, Contrast = 1.064, Connect. = 0.828 for dens.mod. cycle 8 = 0.300, Contrast = 1.067, Connect. = 0.829 for dens.mod. cycle 9 = 0.300, Contrast = 1.067, Connect. = 0.830 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1530 peaks > 0.5 sigma used to seed fragment search Space for about 526 unique residues taking solvent into account 285 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 26.383 2.236 0.713 0.745 1.000 0.667 CB 1.429 B: 7 11.182 1.924 0.596 0.793 0.833 0.667 CA 1.380 C: 16 47.711 2.367 1.235 0.908 0.933 0.800 CB 1.772 D: 15 41.228 2.453 1.098 0.901 0.929 0.857 CA 1.645 15 residues pruned to eliminate duplicates E: 16 46.415 2.437 1.355 0.837 0.867 0.800 CB 1.802 16 residues pruned to eliminate duplicates F: 15 42.664 2.542 0.968 0.884 0.929 0.857 CA 1.774 15 residues pruned to eliminate duplicates G: 61 78.266 2.397 1.065 0.683 0.967 0.783 CA 1.785 29 residues pruned to eliminate duplicates H: 12 35.051 2.401 0.956 0.853 1.000 0.727 CA 1.663 I: 16 42.574 2.433 1.218 0.826 0.867 0.467 CB 1.773 16 residues pruned to eliminate duplicates J: 16 37.710 2.367 1.132 0.858 0.867 0.733 CA 1.640 16 residues pruned to eliminate duplicates K: 9 19.811 2.349 0.904 0.858 0.875 0.750 CB 1.318 L: 14 34.648 2.356 0.855 0.905 1.000 0.692 CA 1.564 M: 15 57.606 2.439 1.437 0.930 1.000 0.786 CA 1.811 N: 16 30.673 2.150 0.997 0.814 0.867 0.667 CA 1.620 14 residues pruned to eliminate duplicates O: 26 57.926 2.374 1.211 0.899 0.920 0.600 CA 1.715 26 residues pruned to eliminate duplicates P: 16 41.672 2.396 1.076 0.853 0.933 0.400 CB 1.713 16 residues pruned to eliminate duplicates Q: 14 46.749 2.579 0.929 0.908 1.000 0.846 CA 1.850 14 residues pruned to eliminate duplicates R: 16 48.016 2.409 1.215 0.936 1.000 0.867 CA 1.617 16 residues pruned to eliminate duplicates S: 103 98.938 2.362 1.228 0.655 0.961 0.608 CB 1.677 74 residues pruned to eliminate duplicates T: 113 93.477 2.352 1.083 0.648 0.964 0.759 CB 1.629 113 residues pruned to eliminate duplicates U: 15 41.217 2.442 1.279 0.835 0.857 0.357 CB 1.729 15 residues pruned to eliminate duplicates V: 16 53.586 2.383 1.393 0.920 1.000 0.667 CB 1.709 16 residues pruned to eliminate duplicates W: 13 43.199 2.410 1.174 0.922 1.000 0.833 CB 1.675 14 residues pruned to eliminate duplicates X: 8 9.342 1.866 0.180 0.735 0.857 0.571 CB 1.516 8 residues pruned to eliminate duplicates Y: 27 52.720 2.311 1.051 0.897 0.962 0.808 CA 1.625 27 residues pruned to eliminate duplicates Z: 15 17.941 2.201 0.684 0.346 0.857 0.429 CB 1.783 Z: 34 34.738 2.132 0.812 0.564 0.909 0.758 CB 1.618 15 residues pruned to eliminate duplicates Z: 14 38.477 2.356 1.030 0.925 1.000 0.769 CA 1.565 14 residues pruned to eliminate duplicates Z: 15 27.789 2.171 0.607 0.844 0.929 0.643 CA 1.706 15 residues pruned to eliminate duplicates Z: 13 39.441 2.312 1.037 0.919 0.917 0.583 CB 1.858 12 residues pruned to eliminate duplicates Z: 27 59.793 2.311 1.271 0.902 0.962 0.769 CA 1.658 27 residues pruned to eliminate duplicates Z: 13 36.991 2.396 0.887 0.927 1.000 0.833 CA 1.656 13 residues pruned to eliminate duplicates Z: 14 58.764 2.519 1.418 0.927 1.000 0.462 CA 1.876 14 residues pruned to eliminate duplicates Z: 16 44.864 2.361 1.345 0.883 0.933 0.733 CA 1.621 16 residues pruned to eliminate duplicates Z: 20 43.921 2.099 1.213 0.759 1.000 0.579 CA 1.723 15 residues pruned to eliminate duplicates Z: 14 27.831 2.116 1.018 0.832 0.846 0.846 CA 1.603 14 residues pruned to eliminate duplicates Z: 27 58.752 2.255 1.323 0.890 0.962 0.769 CA 1.645 27 residues pruned to eliminate duplicates Z: 25 68.292 2.410 1.353 0.939 1.000 0.875 CA 1.708 25 residues pruned to eliminate duplicates Z: 15 55.098 2.518 1.280 0.923 1.000 0.857 CA 1.803 15 residues pruned to eliminate duplicates Z: 16 44.266 2.350 1.051 0.941 1.000 0.800 CA 1.646 16 residues pruned to eliminate duplicates Z: 16 40.513 2.378 1.109 0.910 0.933 0.667 CA 1.585 16 residues pruned to eliminate duplicates Z: 16 46.041 2.395 1.190 0.849 0.933 0.733 CB 1.801 16 residues pruned to eliminate duplicates Z: 26 46.842 2.375 0.844 0.884 0.960 0.840 CA 1.610 26 residues pruned to eliminate duplicates Z: 27 57.977 2.356 1.158 0.867 0.962 0.846 CB 1.702 27 residues pruned to eliminate duplicates Z: 26 47.164 2.388 0.870 0.888 0.960 0.840 CA 1.586 26 residues pruned to eliminate duplicates Z: 27 53.114 2.327 1.085 0.886 0.962 0.923 CA 1.610 27 residues pruned to eliminate duplicates Z: 15 51.231 2.422 1.471 0.830 0.929 0.786 CA 1.852 15 residues pruned to eliminate duplicates Z: 19 31.813 2.032 1.020 0.846 0.833 0.333 CB 1.629 18 residues pruned to eliminate duplicates Z: 14 27.666 2.203 0.730 0.873 0.846 0.692 CA 1.734 14 residues pruned to eliminate duplicates Z: 14 31.550 2.342 0.783 0.840 0.923 0.692 CB 1.694 14 residues pruned to eliminate duplicates Z: 16 45.323 2.368 1.055 0.943 1.000 0.867 CA 1.666 16 residues pruned to eliminate duplicates Z: 17 39.384 2.137 1.148 0.817 0.875 0.500 N 1.861 19 residues pruned to eliminate duplicates Z: 9 6.760 1.776 0.813 0.397 0.875 0.500 N 0.946 Z: 15 51.218 2.472 1.292 0.914 0.929 0.714 CB 1.840 15 residues pruned to eliminate duplicates Z: 26 54.252 2.392 1.051 0.874 0.960 0.840 CA 1.677 26 residues pruned to eliminate duplicates Z: 43 39.667 2.241 1.049 0.487 0.881 0.714 CB 1.533 34 residues pruned to eliminate duplicates Z: 25 61.773 2.358 1.217 0.926 1.000 0.917 CA 1.691 25 residues pruned to eliminate duplicates Z: 66 71.111 2.399 1.087 0.560 0.923 0.708 CB 1.800 62 residues pruned to eliminate duplicates Z: 24 68.108 2.495 1.177 0.966 1.000 1.000 CA 1.783 24 residues pruned to eliminate duplicates Z: 15 43.518 2.418 0.983 0.927 1.000 0.857 CA 1.699 15 residues pruned to eliminate duplicates Z: 114 101.036 2.362 1.199 0.655 0.938 0.628 CB 1.689 114 residues pruned to eliminate duplicates Z: 12 15.349 2.096 0.478 0.651 0.909 0.727 CB 1.428 12 residues pruned to eliminate duplicates Z: 16 46.439 2.321 1.289 0.902 0.933 0.800 CA 1.726 16 residues pruned to eliminate duplicates Z: 27 57.828 2.336 1.205 0.888 0.962 0.846 CA 1.650 27 residues pruned to eliminate duplicates Z: 8 10.035 1.904 0.211 0.775 0.857 0.714 CB 1.505 8 residues pruned to eliminate duplicates Z: 14 27.519 2.343 0.681 0.906 0.923 0.846 CA 1.493 14 residues pruned to eliminate duplicates Z: 25 18.777 2.093 0.885 0.318 0.792 0.583 CB 1.499 25 residues pruned to eliminate duplicates Z: 24 70.674 2.486 1.291 0.944 1.000 0.870 CA 1.792 24 residues pruned to eliminate duplicates Z: 12 9.138 2.149 0.594 0.386 0.636 0.455 CB 1.426 Z: 14 39.117 2.331 1.044 0.929 1.000 0.846 CA 1.594 14 residues pruned to eliminate duplicates Z: 26 47.499 2.390 0.872 0.882 0.960 0.800 CA 1.601 26 residues pruned to eliminate duplicates Z: 17 33.628 2.289 0.710 0.939 1.000 0.938 CA 1.492 17 residues pruned to eliminate duplicates Z: 16 27.090 2.123 0.691 0.781 0.933 0.867 CA 1.629 16 residues pruned to eliminate duplicates Z: 16 52.132 2.360 1.490 0.932 1.000 0.800 CA 1.600 16 residues pruned to eliminate duplicates Z: 13 34.589 2.370 0.960 0.855 1.000 0.833 CA 1.586 13 residues pruned to eliminate duplicates Z: 26 49.564 2.378 0.954 0.894 0.920 0.800 CA 1.664 26 residues pruned to eliminate duplicates Z: 26 57.353 2.413 0.961 0.904 1.000 0.920 CA 1.726 26 residues pruned to eliminate duplicates Z: 14 25.934 2.291 0.605 0.885 1.000 0.846 CA 1.413 14 residues pruned to eliminate duplicates Z: 67 57.421 2.369 0.819 0.525 0.909 0.697 CB 1.760 67 residues pruned to eliminate duplicates Z: 105 93.186 2.343 1.141 0.647 0.942 0.644 CB 1.685 105 residues pruned to eliminate duplicates Z: 26 59.815 2.426 1.149 0.903 0.960 0.920 CA 1.703 26 residues pruned to eliminate duplicates Z: 6 13.521 1.962 1.342 0.613 1.000 0.600 CB 1.182 Z: 14 13.405 1.886 0.532 0.707 0.846 0.538 CA 1.260 14 residues pruned to eliminate duplicates Z: 16 40.537 2.354 1.014 0.929 0.933 0.733 CA 1.656 16 residues pruned to eliminate duplicates Z: 10 17.907 2.248 0.347 0.816 1.000 0.778 CB 1.498 10 residues pruned to eliminate duplicates Z: 43 49.964 2.351 1.009 0.564 0.905 0.714 CB 1.695 43 residues pruned to eliminate duplicates Z: 14 51.472 2.573 1.344 0.912 0.923 0.538 CB 1.817 14 residues pruned to eliminate duplicates Z: 102 93.398 2.360 1.117 0.667 0.931 0.683 CB 1.713 102 residues pruned to eliminate duplicates Z: 14 39.970 2.239 1.152 0.877 1.000 0.769 CA 1.670 14 residues pruned to eliminate duplicates Z: 14 38.031 2.302 1.066 0.904 1.000 0.846 CA 1.579 14 residues pruned to eliminate duplicates Z: 38 23.735 2.080 0.881 0.377 0.892 0.622 CB 1.274 44 residues pruned to eliminate duplicates Z: 15 40.406 2.489 0.875 0.905 0.929 0.857 CA 1.774 15 residues pruned to eliminate duplicates Z: 26 58.105 2.398 1.160 0.897 0.960 0.840 CA 1.673 26 residues pruned to eliminate duplicates Z: 29 29.511 2.095 0.987 0.488 0.929 0.643 CB 1.460 16 residues pruned to eliminate duplicates Z: 10 14.666 1.755 0.778 0.800 0.889 0.778 CB 1.356 10 residues pruned to eliminate duplicates Z: 25 28.368 1.978 0.998 0.634 0.958 0.625 CB 1.349 25 residues pruned to eliminate duplicates Z: 8 18.238 2.283 0.918 0.578 0.857 0.714 CA 1.704 8 residues pruned to eliminate duplicates Z: 6 8.500 2.139 0.878 0.488 0.600 0.600 N 1.596 Z: 11 18.916 2.124 0.777 0.631 0.900 0.700 CB 1.558 11 residues pruned to eliminate duplicates Z: 15 42.733 2.353 1.023 0.892 1.000 0.571 CB 1.724 15 residues pruned to eliminate duplicates Z: 40 43.477 2.241 1.004 0.554 0.923 0.667 CB 1.593 40 residues pruned to eliminate duplicates Z: 11 21.993 2.098 1.008 0.658 0.900 0.800 CB 1.584 11 residues pruned to eliminate duplicates Z: 26 46.780 2.392 0.840 0.903 0.920 0.920 CA 1.647 26 residues pruned to eliminate duplicates Z: 66 62.070 2.382 0.958 0.540 0.892 0.615 CB 1.779 66 residues pruned to eliminate duplicates Z: 36 44.507 2.214 1.068 0.556 0.943 0.714 CB 1.650 36 residues pruned to eliminate duplicates Z: 21 20.466 2.070 0.896 0.352 1.000 0.700 CB 1.368 20 residues pruned to eliminate duplicates Z: 21 38.759 2.224 1.157 0.704 0.950 0.750 CB 1.579 21 residues pruned to eliminate duplicates Z: 41 42.868 2.167 1.091 0.606 0.925 0.575 CB 1.462 41 residues pruned to eliminate duplicates Z: 83 99.972 2.398 1.192 0.724 0.951 0.683 CB 1.803 83 residues pruned to eliminate duplicates Z: 26 66.815 2.402 1.340 0.918 0.960 0.840 CA 1.746 26 residues pruned to eliminate duplicates Z: 8 9.652 1.646 0.777 0.711 0.857 0.714 CA 1.202 8 residues pruned to eliminate duplicates Z: 15 34.784 2.259 0.989 0.901 1.000 0.714 CA 1.477 15 residues pruned to eliminate duplicates Z: 10 26.193 2.200 1.185 0.824 1.000 0.667 CB 1.372 10 residues pruned to eliminate duplicates Z: 8 13.002 2.112 0.299 0.819 1.000 0.857 CA 1.359 8 residues pruned to eliminate duplicates Z: 67 64.427 2.372 0.983 0.554 0.909 0.697 CB 1.760 67 residues pruned to eliminate duplicates Z: 67 63.289 2.360 0.999 0.549 0.909 0.682 CB 1.731 67 residues pruned to eliminate duplicates Z: 17 18.504 2.041 0.854 0.552 0.750 0.688 CB 1.549 18 residues pruned to eliminate duplicates Z: 48 49.976 2.262 1.016 0.617 0.936 0.766 CB 1.529 48 residues pruned to eliminate duplicates Z: 11 17.658 1.978 0.743 0.702 0.900 0.600 CB 1.498 Z: 21 19.083 2.256 0.841 0.337 0.850 0.500 CB 1.443 21 residues pruned to eliminate duplicates Z: 23 14.804 1.962 0.606 0.443 0.773 0.591 CB 1.374 20 residues pruned to eliminate duplicates Z: 25 15.694 2.098 0.953 0.333 0.792 0.667 CB 1.185 25 residues pruned to eliminate duplicates Z: 26 56.254 2.404 1.063 0.916 0.920 0.880 CA 1.741 26 residues pruned to eliminate duplicates Z: 74 59.953 2.277 1.078 0.529 0.890 0.699 CB 1.618 74 residues pruned to eliminate duplicates Z: 86 77.085 2.361 1.049 0.577 0.929 0.694 CB 1.727 86 residues pruned to eliminate duplicates Z: 8 12.037 2.080 0.497 0.882 0.857 0.857 CA 1.233 8 residues pruned to eliminate duplicates Z: 67 65.878 2.360 1.048 0.562 0.924 0.636 CB 1.709 67 residues pruned to eliminate duplicates Z: 21 19.727 2.022 0.965 0.545 0.850 0.650 CB 1.249 21 residues pruned to eliminate duplicates Z: 33 16.704 2.003 0.618 0.328 0.844 0.500 CB 1.305 33 residues pruned to eliminate duplicates Z: 55 70.426 2.362 1.132 0.690 0.907 0.852 CB 1.762 55 residues pruned to eliminate duplicates Z: 89 70.723 2.318 0.977 0.575 0.898 0.648 CB 1.703 89 residues pruned to eliminate duplicates Z: 7 11.680 1.984 0.679 0.591 0.833 0.833 CB 1.574 Z: 13 12.610 2.025 0.581 0.691 0.750 0.500 CB 1.272 13 residues pruned to eliminate duplicates Z: 15 36.704 2.408 1.147 0.836 0.857 0.857 CA 1.657 15 residues pruned to eliminate duplicates Z: 75 59.814 2.253 0.940 0.560 0.932 0.757 CB 1.609 75 residues pruned to eliminate duplicates Z: 9 13.476 1.884 0.913 0.495 0.875 0.750 CB 1.519 Z: 15 62.742 2.471 1.549 0.950 1.000 0.643 CB 1.836 15 residues pruned to eliminate duplicates Z: 61 65.725 2.321 1.034 0.637 0.950 0.683 CB 1.664 61 residues pruned to eliminate duplicates Z: 65 66.736 2.363 0.977 0.571 0.938 0.672 CB 1.778 65 residues pruned to eliminate duplicates Z: 9 10.381 1.690 0.434 0.768 0.875 0.625 CA 1.364 9 residues pruned to eliminate duplicates Z: 25 56.759 2.344 1.089 0.925 1.000 0.875 CA 1.661 25 residues pruned to eliminate duplicates Z: 38 24.145 2.052 0.733 0.332 0.892 0.541 CB 1.505 38 residues pruned to eliminate duplicates Z: 30 16.232 2.080 0.708 0.237 0.828 0.483 CB 1.391 30 residues pruned to eliminate duplicates Z: 14 39.680 2.239 1.061 0.888 1.000 0.923 CA 1.718 14 residues pruned to eliminate duplicates Z: 54 65.409 2.397 1.044 0.581 0.925 0.774 CA 1.835 54 residues pruned to eliminate duplicates Z: 11 6.281 1.646 0.624 0.459 0.700 0.400 CB 1.107 11 residues pruned to eliminate duplicates Z: 20 15.074 2.022 0.998 0.338 0.842 0.684 CB 1.213 20 residues pruned to eliminate duplicates Z: 12 20.193 2.180 1.203 0.679 0.818 0.727 CB 1.315 12 residues pruned to eliminate duplicates Z: 40 59.167 2.277 1.198 0.693 0.923 0.718 CB 1.719 40 residues pruned to eliminate duplicates Z: 17 15.593 1.890 0.910 0.355 0.875 0.562 CB 1.443 17 residues pruned to eliminate duplicates Z: 10 17.046 2.146 0.676 0.880 0.889 0.667 CB 1.288 10 residues pruned to eliminate duplicates Z: 30 53.130 2.271 1.129 0.719 0.966 0.759 CB 1.734 30 residues pruned to eliminate duplicates Z: 45 40.260 2.203 1.074 0.502 0.909 0.659 CB 1.458 45 residues pruned to eliminate duplicates Z: 10 20.161 2.198 0.668 0.818 1.000 0.889 CB 1.390 10 residues pruned to eliminate duplicates Z: 104 94.443 2.342 1.195 0.655 0.942 0.641 CB 1.665 104 residues pruned to eliminate duplicates Z: 80 77.803 2.354 1.045 0.704 0.873 0.684 CB 1.730 80 residues pruned to eliminate duplicates Z: 25 15.267 2.022 0.693 0.243 0.833 0.542 CB 1.471 25 residues pruned to eliminate duplicates Z: 90 92.974 2.392 1.078 0.676 0.966 0.764 CB 1.745 90 residues pruned to eliminate duplicates Z: 8 11.408 1.676 0.978 0.770 0.857 0.571 CB 1.195 8 residues pruned to eliminate duplicates Z: 8 13.378 2.105 0.175 0.825 1.000 0.857 CB 1.543 8 residues pruned to eliminate duplicates Z: 22 37.210 2.160 1.118 0.655 1.000 0.762 CB 1.536 22 residues pruned to eliminate duplicates Z: 19 21.018 2.062 0.950 0.578 0.833 0.611 CB 1.372 19 residues pruned to eliminate duplicates Z: 7 11.412 1.949 0.436 0.856 1.000 0.667 CB 1.227 7 residues pruned to eliminate duplicates Z: 10 14.240 2.152 0.431 0.767 0.889 0.778 CB 1.369 10 residues pruned to eliminate duplicates Z: 27 41.136 2.346 1.007 0.591 0.923 0.538 CA 1.701 27 residues pruned to eliminate duplicates Z: 14 7.374 1.802 0.494 0.239 0.769 0.462 N 1.336 14 residues pruned to eliminate duplicates Z: 16 35.619 2.348 0.911 0.870 0.933 0.867 CA 1.603 16 residues pruned to eliminate duplicates Z: 7 5.177 2.119 0.536 0.399 0.833 0.667 CB 0.866 Z: 96 96.685 2.367 1.231 0.680 0.926 0.695 CB 1.719 96 residues pruned to eliminate duplicates Z: 30 26.225 2.206 0.923 0.372 0.931 0.655 CB 1.414 30 residues pruned to eliminate duplicates Z: 15 5.548 1.677 0.629 0.248 0.643 0.500 CB 1.129 15 residues pruned to eliminate duplicates Z: 99 96.838 2.359 1.057 0.707 0.959 0.694 CB 1.742 99 residues pruned to eliminate duplicates Z: 8 10.655 1.721 0.407 0.900 1.000 0.857 CB 1.188 8 residues pruned to eliminate duplicates Z: 6 2.954 1.732 0.462 0.478 0.600 0.600 CB 0.889 6 residues pruned to eliminate duplicates Z: 8 9.438 1.775 0.217 0.890 1.000 0.571 CA 1.188 8 residues pruned to eliminate duplicates Z: 14 30.311 2.254 0.814 0.883 1.000 0.769 CA 1.487 14 residues pruned to eliminate duplicates Z: 19 9.786 1.883 0.643 0.193 0.833 0.444 CB 1.292 19 residues pruned to eliminate duplicates Z: 6 4.297 1.788 0.408 0.471 0.800 0.800 CB 0.984 Z: 50 76.650 2.400 1.134 0.748 1.000 0.837 CA 1.713 50 residues pruned to eliminate duplicates Z: 26 39.392 2.193 1.177 0.669 0.880 0.760 CA 1.604 26 residues pruned to eliminate duplicates Z: 8 5.285 1.618 0.613 0.294 0.714 0.714 N 1.349 Z: 14 8.832 1.751 0.905 0.403 0.769 0.462 CB 1.057 15 residues pruned to eliminate duplicates Z: 49 57.590 2.300 1.076 0.603 0.958 0.688 CB 1.647 49 residues pruned to eliminate duplicates Z: 18 32.209 2.286 0.650 0.744 0.941 0.765 CA 1.769 18 residues pruned to eliminate duplicates Z: 7 5.130 1.985 -0.132 0.794 1.000 0.667 CB 0.939 Z: 64 56.718 2.342 0.899 0.544 0.873 0.651 CB 1.763 64 residues pruned to eliminate duplicates Z: 20 15.611 1.953 0.867 0.382 0.789 0.526 CB 1.410 20 residues pruned to eliminate duplicates Z: 16 46.564 2.319 1.155 0.908 1.000 0.800 CA 1.709 16 residues pruned to eliminate duplicates Z: 54 46.307 2.324 0.947 0.484 0.868 0.660 CB 1.646 54 residues pruned to eliminate duplicates Z: 9 2.475 1.567 0.123 0.429 0.625 0.375 CB 0.856 Z: 12 7.701 1.764 0.230 0.747 0.818 0.636 CB 1.048 12 residues pruned to eliminate duplicates Z: 10 7.109 1.849 0.470 0.257 0.778 0.556 N 1.481 Z: 13 24.936 2.212 0.675 0.783 1.000 0.667 CA 1.515 13 residues pruned to eliminate duplicates Z: 9 11.495 1.715 0.502 0.689 1.000 0.625 CB 1.327 5 residues pruned to eliminate duplicates Z: 12 4.728 1.815 0.336 0.252 0.727 0.545 CB 1.076 12 residues pruned to eliminate duplicates Z: 24 41.937 2.320 0.753 0.884 0.957 0.913 CA 1.625 24 residues pruned to eliminate duplicates Z: 16 14.644 1.797 0.836 0.565 0.867 0.533 CB 1.242 16 residues pruned to eliminate duplicates Z: 14 11.129 1.769 0.300 0.808 0.846 0.462 CA 1.213 14 residues pruned to eliminate duplicates Z: 43 57.420 2.308 1.066 0.576 0.952 0.619 CB 1.814 43 residues pruned to eliminate duplicates Z: 11 16.764 2.028 0.516 0.807 1.000 0.900 CB 1.320 11 residues pruned to eliminate duplicates Z: 8 12.439 1.809 0.598 0.889 1.000 0.857 CB 1.171 17 residues pruned to eliminate duplicates Z: 14 9.995 1.900 0.687 0.377 0.692 0.538 CB 1.424 14 residues pruned to eliminate duplicates Z: 53 44.573 2.195 1.099 0.582 0.846 0.462 CB 1.465 53 residues pruned to eliminate duplicates Z: 10 19.252 2.162 0.751 0.859 1.000 0.889 CB 1.247 10 residues pruned to eliminate duplicates Z: 46 52.624 2.336 1.001 0.738 0.867 0.733 CA 1.564 46 residues pruned to eliminate duplicates Z: 8 13.278 1.783 1.047 0.718 0.857 0.571 CA 1.316 8 residues pruned to eliminate duplicates Z: 24 14.818 1.990 0.761 0.254 0.783 0.522 CB 1.494 24 residues pruned to eliminate duplicates Z: 68 56.302 2.314 1.003 0.491 0.866 0.672 CB 1.729 68 residues pruned to eliminate duplicates Z: 19 33.228 2.402 0.801 0.636 0.944 0.944 CA 1.687 19 residues pruned to eliminate duplicates Z: 20 18.766 2.174 0.852 0.429 0.842 0.632 CB 1.367 20 residues pruned to eliminate duplicates Z: 81 68.180 2.327 1.049 0.536 0.913 0.538 CB 1.692 81 residues pruned to eliminate duplicates Z: 53 52.730 2.335 1.036 0.538 0.904 0.712 CB 1.639 53 residues pruned to eliminate duplicates Z: 6 3.669 1.216 0.617 0.668 1.000 0.800 N 0.715 Z: 7 2.835 1.486 0.290 0.419 0.833 0.667 N 0.789 Z: 7 12.215 1.888 0.721 0.863 1.000 0.833 CB 1.125 7 residues pruned to eliminate duplicates Z: 21 20.543 2.209 0.761 0.378 0.900 0.650 CB 1.495 21 residues pruned to eliminate duplicates Z: 10 20.784 2.104 1.028 0.589 0.889 0.889 CA 1.677 10 residues pruned to eliminate duplicates Z: 26 54.368 2.350 1.269 0.874 0.920 0.560 CB 1.613 26 residues pruned to eliminate duplicates Z: 10 24.367 2.205 1.146 0.830 1.000 0.889 CB 1.290 10 residues pruned to eliminate duplicates Z: 29 20.530 2.008 0.859 0.295 0.893 0.643 CB 1.464 29 residues pruned to eliminate duplicates Z: 57 79.347 2.402 1.085 0.732 0.964 0.625 CA 1.782 57 residues pruned to eliminate duplicates Z: 14 21.537 2.228 0.791 0.470 0.923 0.692 CB 1.672 14 residues pruned to eliminate duplicates 6 1.812 1.727 0.679 0.293 0.400 0.400 CB 0.881 ? Z: 14 14.561 2.017 0.885 0.354 0.846 0.538 CB 1.469 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 9.195 2.059 0.625 0.517 0.833 0.833 CB 1.324 Z: 6 5.383 1.331 0.904 0.439 1.000 1.000 N 1.012 7 residues pruned to eliminate duplicates Z: 6 2.206 1.330 0.630 0.199 1.000 0.400 CA 0.651 11 residues pruned to eliminate duplicates Z: 18 39.738 2.219 0.968 0.711 1.000 0.588 CA 1.822 18 residues pruned to eliminate duplicates Z: 19 45.496 2.341 1.077 0.776 0.944 0.611 CA 1.831 19 residues pruned to eliminate duplicates Z: 67 58.747 2.372 0.928 0.517 0.909 0.576 CB 1.711 67 residues pruned to eliminate duplicates Z: 66 73.071 2.408 1.125 0.563 0.938 0.631 CB 1.775 66 residues pruned to eliminate duplicates Z: 65 62.701 2.392 0.898 0.559 0.922 0.656 CB 1.768 65 residues pruned to eliminate duplicates Z: 88 71.358 2.337 1.002 0.554 0.908 0.667 CB 1.708 88 residues pruned to eliminate duplicates Z: 88 71.968 2.339 1.003 0.557 0.931 0.644 CB 1.674 88 residues pruned to eliminate duplicates Z: 77 74.760 2.372 1.141 0.556 0.908 0.684 CB 1.761 77 residues pruned to eliminate duplicates Z: 51 52.170 2.343 1.013 0.556 0.860 0.620 CA 1.722 51 residues pruned to eliminate duplicates Z: 68 62.789 2.362 1.001 0.525 0.896 0.642 CB 1.768 68 residues pruned to eliminate duplicates Z: 67 65.951 2.386 1.063 0.547 0.909 0.606 CB 1.732 67 residues pruned to eliminate duplicates Z: 47 64.131 2.403 1.133 0.602 0.935 0.739 CA 1.790 47 residues pruned to eliminate duplicates Z: 78 69.487 2.331 1.034 0.536 0.935 0.675 CB 1.723 78 residues pruned to eliminate duplicates Z: 88 72.760 2.339 1.032 0.586 0.908 0.678 CB 1.664 88 residues pruned to eliminate duplicates Z: 81 54.934 2.235 0.992 0.491 0.875 0.663 CB 1.591 81 residues pruned to eliminate duplicates Z: 67 67.926 2.379 1.086 0.550 0.924 0.652 CB 1.736 67 residues pruned to eliminate duplicates Z: 67 64.227 2.367 0.998 0.538 0.924 0.667 CB 1.743 68 residues pruned to eliminate duplicates Z: 7 14.696 2.013 0.560 0.711 1.000 0.333 CA 1.576 7 residues pruned to eliminate duplicates Z: 74 71.161 2.386 1.032 0.540 0.932 0.671 CB 1.774 74 residues pruned to eliminate duplicates Z: 67 65.230 2.383 1.066 0.531 0.909 0.591 CB 1.739 67 residues pruned to eliminate duplicates Z: 74 62.523 2.279 1.056 0.550 0.918 0.712 CB 1.620 74 residues pruned to eliminate duplicates Z: 67 62.111 2.381 1.051 0.508 0.879 0.591 CB 1.768 67 residues pruned to eliminate duplicates Z: 67 66.053 2.384 0.965 0.548 0.939 0.606 CB 1.764 67 residues pruned to eliminate duplicates Z: 64 68.088 2.402 1.080 0.537 0.921 0.698 CB 1.797 64 residues pruned to eliminate duplicates Z: 14 35.592 2.358 0.942 0.903 1.000 0.923 CA 1.536 14 residues pruned to eliminate duplicates Z: 78 73.586 2.356 1.118 0.553 0.922 0.688 CB 1.731 78 residues pruned to eliminate duplicates Z: 76 71.375 2.361 1.069 0.544 0.920 0.653 CB 1.757 76 residues pruned to eliminate duplicates Z: 76 73.631 2.389 1.078 0.548 0.933 0.667 CB 1.752 76 residues pruned to eliminate duplicates Z: 15 28.575 2.249 0.738 0.910 1.000 0.857 CA 1.386 15 residues pruned to eliminate duplicates Z: 66 52.748 2.259 0.933 0.528 0.908 0.662 CB 1.605 66 residues pruned to eliminate duplicates Z: 52 64.941 2.345 1.163 0.617 0.902 0.608 CA 1.779 58 residues pruned to eliminate duplicates Z: 66 69.803 2.398 1.073 0.554 0.938 0.662 CB 1.761 66 residues pruned to eliminate duplicates Z: 66 65.269 2.411 0.945 0.553 0.923 0.692 CB 1.777 66 residues pruned to eliminate duplicates Z: 64 61.692 2.329 1.017 0.596 0.921 0.746 CB 1.639 64 residues pruned to eliminate duplicates Z: 85 79.128 2.343 1.147 0.569 0.917 0.655 CB 1.751 85 residues pruned to eliminate duplicates Z: 46 68.395 2.403 1.184 0.624 0.956 0.711 CA 1.809 46 residues pruned to eliminate duplicates Z: 76 70.789 2.361 1.029 0.565 0.920 0.693 CB 1.742 76 residues pruned to eliminate duplicates Z: 76 71.657 2.376 1.082 0.535 0.920 0.640 CB 1.755 76 residues pruned to eliminate duplicates Z: 88 79.102 2.346 1.133 0.581 0.920 0.690 CB 1.704 88 residues pruned to eliminate duplicates Z: 67 65.239 2.382 1.014 0.527 0.924 0.636 CB 1.764 67 residues pruned to eliminate duplicates Z: 44 52.609 2.292 0.983 0.616 0.930 0.651 CB 1.700 44 residues pruned to eliminate duplicates Z: 39 26.365 2.102 0.944 0.348 0.868 0.421 CB 1.422 39 residues pruned to eliminate duplicates Z: 32 30.519 2.213 1.011 0.408 0.903 0.613 CB 1.502 32 residues pruned to eliminate duplicates Z: 44 50.986 2.373 1.016 0.554 0.930 0.721 CB 1.658 44 residues pruned to eliminate duplicates Z: 88 77.295 2.339 1.078 0.593 0.920 0.690 CB 1.697 88 residues pruned to eliminate duplicates Z: 68 69.466 2.335 1.097 0.542 0.940 0.642 CB 1.769 68 residues pruned to eliminate duplicates Z: 51 29.395 2.127 0.881 0.362 0.860 0.620 CB 1.400 51 residues pruned to eliminate duplicates Z: 25 20.300 2.165 0.908 0.291 0.875 0.625 CB 1.449 25 residues pruned to eliminate duplicates Z: 23 19.943 2.203 0.915 0.317 0.864 0.591 CB 1.429 23 residues pruned to eliminate duplicates Z: 31 30.495 2.268 0.954 0.407 0.867 0.733 CB 1.597 31 residues pruned to eliminate duplicates Z: 25 19.109 2.177 0.856 0.287 0.833 0.583 CB 1.472 25 residues pruned to eliminate duplicates Z: 75 73.990 2.388 1.054 0.570 0.919 0.716 CB 1.783 75 residues pruned to eliminate duplicates Z: 25 24.001 2.153 1.020 0.309 0.875 0.708 CB 1.591 25 residues pruned to eliminate duplicates Z: 77 69.016 2.342 1.044 0.550 0.921 0.645 CB 1.711 77 residues pruned to eliminate duplicates Z: 45 35.483 2.188 0.927 0.507 0.909 0.636 CB 1.386 45 residues pruned to eliminate duplicates Z: 38 21.045 2.060 0.772 0.325 0.838 0.514 CB 1.371 38 residues pruned to eliminate duplicates Z: 42 39.969 2.254 0.962 0.494 0.902 0.610 CB 1.574 42 residues pruned to eliminate duplicates Z: 53 38.164 2.192 0.913 0.464 0.865 0.673 CB 1.513 53 residues pruned to eliminate duplicates Z: 31 33.050 2.304 1.084 0.437 0.900 0.700 CB 1.489 31 residues pruned to eliminate duplicates Z: 23 24.717 2.242 0.880 0.355 0.909 0.682 CB 1.607 23 residues pruned to eliminate duplicates Z: 18 21.487 2.110 0.961 0.516 0.882 0.588 CB 1.404 18 residues pruned to eliminate duplicates Z: 54 54.588 2.227 0.988 0.649 0.887 0.660 CA 1.663 77 residues pruned to eliminate duplicates Z: 47 57.387 2.294 1.022 0.701 0.891 0.739 CA 1.704 47 residues pruned to eliminate duplicates Z: 102 92.294 2.336 1.091 0.674 0.941 0.752 CB 1.702 102 residues pruned to eliminate duplicates Z: 87 69.796 2.338 0.915 0.594 0.919 0.802 CB 1.672 87 residues pruned to eliminate duplicates Z: 64 80.397 2.427 0.997 0.713 0.968 0.730 CA 1.779 64 residues pruned to eliminate duplicates Z: 16 22.792 2.152 0.826 0.656 0.933 0.800 CA 1.388 16 residues pruned to eliminate duplicates Z: 16 29.333 2.245 0.782 0.776 0.933 0.667 CB 1.589 16 residues pruned to eliminate duplicates Z: 64 80.257 2.410 1.127 0.711 0.937 0.778 CA 1.739 64 residues pruned to eliminate duplicates Z: 15 23.819 2.243 0.841 0.517 1.000 0.786 CA 1.515 15 residues pruned to eliminate duplicates Z: 39 67.182 2.408 1.098 0.792 0.947 0.763 CA 1.763 39 residues pruned to eliminate duplicates Z: 14 21.505 2.174 0.849 0.596 0.846 0.692 CA 1.600 14 residues pruned to eliminate duplicates Z: 62 73.248 2.378 0.998 0.710 0.934 0.721 CB 1.746 62 residues pruned to eliminate duplicates Z: 54 68.583 2.374 1.119 0.673 0.925 0.736 CB 1.727 54 residues pruned to eliminate duplicates Z: 50 83.755 2.434 1.279 0.739 0.959 0.755 CA 1.814 50 residues pruned to eliminate duplicates Z: 53 79.369 2.423 1.091 0.693 1.000 0.769 CA 1.821 53 residues pruned to eliminate duplicates Z: 62 77.224 2.432 1.061 0.693 0.951 0.803 CB 1.740 62 residues pruned to eliminate duplicates Z: 50 72.521 2.463 0.978 0.725 0.959 0.776 CA 1.810 50 residues pruned to eliminate duplicates Z: 54 72.218 2.389 1.080 0.689 0.943 0.811 CB 1.780 54 residues pruned to eliminate duplicates Z: 62 83.716 2.454 1.164 0.688 0.934 0.689 CA 1.818 62 residues pruned to eliminate duplicates Z: 52 76.899 2.423 1.099 0.702 0.961 0.745 CA 1.834 52 residues pruned to eliminate duplicates Z: 49 79.226 2.480 1.106 0.752 0.958 0.792 CA 1.825 49 residues pruned to eliminate duplicates Z: 50 75.275 2.441 1.087 0.729 0.959 0.694 CA 1.791 50 residues pruned to eliminate duplicates Z: 44 57.752 2.353 0.957 0.751 0.930 0.767 CB 1.643 44 residues pruned to eliminate duplicates Z: 47 59.759 2.295 1.108 0.686 0.913 0.674 CA 1.682 47 residues pruned to eliminate duplicates Z: 33 61.843 2.414 0.999 0.796 0.969 0.812 CB 1.804 33 residues pruned to eliminate duplicates Z: 84 97.128 2.405 1.145 0.706 0.964 0.819 CA 1.778 84 residues pruned to eliminate duplicates Z: 51 71.435 2.423 0.987 0.731 0.960 0.860 CA 1.774 51 residues pruned to eliminate duplicates Z: 88 60.551 2.265 0.884 0.547 0.908 0.690 CB 1.601 88 residues pruned to eliminate duplicates Z: 37 55.140 2.340 1.138 0.717 0.889 0.639 CA 1.698 37 residues pruned to eliminate duplicates Z: 64 71.042 2.374 0.992 0.679 0.921 0.746 CB 1.744 64 residues pruned to eliminate duplicates Z: 60 59.500 2.310 1.074 0.590 0.881 0.593 CB 1.683 60 residues pruned to eliminate duplicates Z: 49 71.810 2.390 1.125 0.703 0.958 0.771 CA 1.769 49 residues pruned to eliminate duplicates Z: 55 77.244 2.378 1.153 0.687 0.963 0.741 CA 1.797 55 residues pruned to eliminate duplicates Z: 63 74.643 2.375 1.113 0.695 0.919 0.758 CA 1.720 63 residues pruned to eliminate duplicates Z: 115 93.764 2.358 1.098 0.653 0.930 0.772 CB 1.656 115 residues pruned to eliminate duplicates Z: 26 59.446 2.420 1.199 0.910 0.960 0.760 CA 1.650 26 residues pruned to eliminate duplicates Z: 52 80.546 2.447 1.143 0.718 0.980 0.804 CA 1.802 52 residues pruned to eliminate duplicates Z: 51 74.466 2.443 1.055 0.728 0.940 0.800 CA 1.818 51 residues pruned to eliminate duplicates Z: 54 77.614 2.375 1.228 0.705 0.943 0.774 CA 1.772 54 residues pruned to eliminate duplicates Z: 62 80.594 2.410 1.141 0.722 0.967 0.787 CA 1.692 62 residues pruned to eliminate duplicates Z: 55 75.397 2.386 1.163 0.674 0.981 0.759 CA 1.725 55 residues pruned to eliminate duplicates Z: 62 80.582 2.447 1.066 0.702 0.951 0.770 CA 1.786 62 residues pruned to eliminate duplicates Z: 52 68.213 2.400 1.019 0.695 0.961 0.784 CA 1.716 52 residues pruned to eliminate duplicates Z: 62 78.239 2.425 1.049 0.706 0.967 0.787 CA 1.729 62 residues pruned to eliminate duplicates Z: 53 81.206 2.412 1.177 0.699 1.000 0.673 CA 1.790 53 residues pruned to eliminate duplicates Z: 51 81.368 2.444 1.187 0.739 0.960 0.680 CA 1.810 51 residues pruned to eliminate duplicates Z: 64 86.284 2.426 1.086 0.743 0.984 0.730 CB 1.755 64 residues pruned to eliminate duplicates Z: 23 50.438 2.501 1.156 0.601 1.000 0.500 CA 1.812 23 residues pruned to eliminate duplicates Z: 25 54.321 2.528 1.125 0.635 1.000 0.667 CA 1.819 25 residues pruned to eliminate duplicates Z: 61 75.313 2.393 1.186 0.677 0.933 0.733 CA 1.691 61 residues pruned to eliminate duplicates Z: 50 78.966 2.468 1.184 0.723 0.939 0.755 CA 1.822 50 residues pruned to eliminate duplicates Z: 50 80.425 2.475 1.173 0.723 0.959 0.673 CA 1.822 50 residues pruned to eliminate duplicates Z: 51 86.088 2.437 1.316 0.731 0.980 0.780 CA 1.788 51 residues pruned to eliminate duplicates Z: 50 79.456 2.463 1.178 0.727 0.959 0.694 CA 1.798 50 residues pruned to eliminate duplicates Z: 63 83.070 2.406 1.197 0.704 0.935 0.710 CA 1.772 63 residues pruned to eliminate duplicates Z: 55 79.081 2.365 1.292 0.662 0.963 0.722 CA 1.775 55 residues pruned to eliminate duplicates Z: 86 94.296 2.399 1.132 0.691 0.953 0.753 CB 1.761 86 residues pruned to eliminate duplicates Z: 51 78.747 2.431 1.189 0.707 0.980 0.700 CA 1.769 51 residues pruned to eliminate duplicates Z: 102 92.255 2.364 1.070 0.644 0.970 0.624 CB 1.690 102 residues pruned to eliminate duplicates Z: 94 99.627 2.408 1.178 0.691 0.946 0.720 CA 1.748 94 residues pruned to eliminate duplicates Z: 103 95.447 2.361 1.115 0.654 0.961 0.657 CB 1.707 103 residues pruned to eliminate duplicates Z: 115 96.028 2.336 1.116 0.657 0.939 0.684 CB 1.675 115 residues pruned to eliminate duplicates Z: 6 2.930 1.347 1.133 0.114 0.800 0.000 CA 0.928 6 residues pruned to eliminate duplicates Z: 109 102.187 2.373 1.177 0.660 0.944 0.731 CB 1.738 109 residues pruned to eliminate duplicates Z: 54 55.406 2.274 1.061 0.601 0.943 0.736 CB 1.563 54 residues pruned to eliminate duplicates Z: 102 94.943 2.361 1.138 0.665 0.960 0.723 CB 1.673 103 residues pruned to eliminate duplicates Z: 11 20.566 2.181 0.849 0.468 1.000 0.700 CB 1.666 11 residues pruned to eliminate duplicates Z: 116 89.449 2.308 0.982 0.657 0.930 0.722 CA 1.694 116 residues pruned to eliminate duplicates Z: 54 47.895 2.280 0.862 0.574 0.925 0.642 CB 1.561 54 residues pruned to eliminate duplicates Z: 55 54.039 2.261 1.048 0.596 0.944 0.685 CB 1.534 55 residues pruned to eliminate duplicates Z: 104 86.482 2.332 1.009 0.657 0.932 0.660 CB 1.687 104 residues pruned to eliminate duplicates Z: 113 88.290 2.303 1.151 0.626 0.902 0.607 CB 1.658 113 residues pruned to eliminate duplicates Z: 41 55.266 2.280 1.087 0.645 0.975 0.700 CA 1.645 41 residues pruned to eliminate duplicates Z: 105 95.263 2.348 1.148 0.652 0.952 0.712 CB 1.690 105 residues pruned to eliminate duplicates Z: 54 55.981 2.274 1.126 0.585 0.943 0.642 CB 1.554 54 residues pruned to eliminate duplicates Z: 54 53.374 2.287 1.066 0.586 0.925 0.642 CB 1.545 54 residues pruned to eliminate duplicates Z: 58 49.593 2.231 0.966 0.557 0.930 0.614 CB 1.524 58 residues pruned to eliminate duplicates Z: 117 92.804 2.347 1.087 0.625 0.931 0.672 CB 1.679 117 residues pruned to eliminate duplicates Z: 102 93.223 2.369 1.090 0.656 0.931 0.624 CB 1.742 102 residues pruned to eliminate duplicates Z: 114 98.764 2.363 1.086 0.643 0.947 0.628 CB 1.742 114 residues pruned to eliminate duplicates Z: 55 52.717 2.255 1.005 0.601 0.926 0.722 CB 1.555 55 residues pruned to eliminate duplicates Z: 35 49.268 2.337 1.083 0.686 0.882 0.735 CB 1.658 35 residues pruned to eliminate duplicates Z: 94 97.662 2.400 1.124 0.699 0.935 0.731 CA 1.772 94 residues pruned to eliminate duplicates Z: 111 95.184 2.327 1.117 0.640 0.945 0.673 CB 1.709 110 residues pruned to eliminate duplicates Z: 15 48.479 2.512 1.102 0.938 0.929 0.857 CA 1.838 15 residues pruned to eliminate duplicates Z: 114 96.082 2.351 1.095 0.645 0.956 0.664 CB 1.678 114 residues pruned to eliminate duplicates Z: 106 91.936 2.331 1.153 0.641 0.924 0.667 CB 1.696 106 residues pruned to eliminate duplicates Z: 37 44.373 2.258 1.103 0.601 0.944 0.611 CB 1.498 37 residues pruned to eliminate duplicates Z: 54 55.866 2.287 1.105 0.596 0.943 0.660 CB 1.541 54 residues pruned to eliminate duplicates Z: 54 55.096 2.278 1.167 0.610 0.906 0.547 CB 1.524 54 residues pruned to eliminate duplicates Z: 115 96.811 2.356 1.155 0.650 0.921 0.605 CB 1.686 115 residues pruned to eliminate duplicates Z: 114 100.494 2.368 1.138 0.662 0.938 0.681 CB 1.713 114 residues pruned to eliminate duplicates Z: 100 93.085 2.350 1.148 0.633 0.960 0.616 CB 1.705 100 residues pruned to eliminate duplicates Z: 102 96.858 2.369 1.134 0.656 0.960 0.703 CB 1.717 102 residues pruned to eliminate duplicates Z: 54 60.204 2.281 1.314 0.596 0.943 0.604 CB 1.515 54 residues pruned to eliminate duplicates Z: 17 31.030 2.159 0.915 0.756 0.938 0.812 CA 1.593 17 residues pruned to eliminate duplicates Z: 105 94.959 2.330 1.217 0.660 0.904 0.548 CB 1.719 105 residues pruned to eliminate duplicates Z: 105 90.930 2.341 1.180 0.653 0.913 0.587 CB 1.659 105 residues pruned to eliminate duplicates Z: 115 97.504 2.349 1.178 0.647 0.939 0.632 CB 1.658 115 residues pruned to eliminate duplicates Z: 109 90.325 2.296 1.125 0.646 0.954 0.630 CB 1.630 109 residues pruned to eliminate duplicates Z: 54 54.355 2.251 1.229 0.595 0.925 0.509 CB 1.470 54 residues pruned to eliminate duplicates Z: 104 92.689 2.345 1.160 0.655 0.932 0.641 CB 1.675 104 residues pruned to eliminate duplicates Z: 54 54.019 2.279 1.181 0.591 0.906 0.623 CB 1.510 54 residues pruned to eliminate duplicates Z: 107 77.805 2.276 1.069 0.572 0.915 0.519 CB 1.636 107 residues pruned to eliminate duplicates Z: 75 71.926 2.321 1.277 0.574 0.919 0.514 CB 1.603 75 residues pruned to eliminate duplicates Z: 55 50.551 2.270 1.149 0.586 0.870 0.593 CB 1.491 55 residues pruned to eliminate duplicates Z: 53 57.695 2.280 1.134 0.602 0.981 0.615 CB 1.522 53 residues pruned to eliminate duplicates Z: 59 52.283 2.224 1.166 0.555 0.897 0.569 CB 1.506 59 residues pruned to eliminate duplicates Z: 7 12.590 1.926 0.996 0.816 1.000 0.667 CB 1.016 7 residues pruned to eliminate duplicates Z: 7 11.142 1.932 0.977 0.811 0.833 0.667 CB 1.090 7 residues pruned to eliminate duplicates Z: 54 54.594 2.248 1.129 0.629 0.962 0.547 CB 1.442 54 residues pruned to eliminate duplicates Z: 114 98.014 2.363 1.154 0.656 0.929 0.673 CB 1.687 114 residues pruned to eliminate duplicates Z: 102 101.434 2.364 1.201 0.667 0.970 0.653 CB 1.714 102 residues pruned to eliminate duplicates Z: 6 6.276 1.683 0.992 0.368 0.800 0.400 CB 1.206 Z: 8 10.234 1.695 0.874 0.545 1.000 0.429 CB 1.165 6 residues pruned to eliminate duplicates Z: 10 5.272 1.208 1.250 0.385 0.778 0.444 O 0.940 10 residues pruned to eliminate duplicates Z: 6 4.415 1.444 0.567 0.443 0.800 0.600 N 1.158 6 residues pruned to eliminate duplicates Z: 8 9.813 2.064 0.576 0.573 0.714 0.571 CB 1.487 8 residues pruned to eliminate duplicates Z: 6 5.894 1.708 0.468 0.476 1.000 1.000 CA 1.076 Z: 6 3.907 1.616 0.434 0.321 0.800 0.600 N 1.148 12 residues pruned to eliminate duplicates Z: 8 17.637 2.102 0.611 0.699 1.000 0.571 CB 1.642 7 residues pruned to eliminate duplicates 228 residues left after pruning, divided into chains as follows: A: 228 CC for partial structure against native data = 42.18 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.711, Connect. = 0.776 for dens.mod. cycle 1 = 0.300, Contrast = 0.824, Connect. = 0.802 for dens.mod. cycle 2 = 0.300, Contrast = 0.995, Connect. = 0.823 for dens.mod. cycle 3 = 0.300, Contrast = 1.022, Connect. = 0.825 for dens.mod. cycle 4 = 0.300, Contrast = 1.047, Connect. = 0.826 for dens.mod. cycle 5 = 0.300, Contrast = 1.055, Connect. = 0.827 for dens.mod. cycle 6 = 0.300, Contrast = 1.064, Connect. = 0.828 for dens.mod. cycle 7 = 0.300, Contrast = 1.065, Connect. = 0.829 for dens.mod. cycle 8 = 0.300, Contrast = 1.067, Connect. = 0.830 for dens.mod. cycle 9 = 0.300, Contrast = 1.066, Connect. = 0.830 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1521 peaks > 0.5 sigma used to seed fragment search Space for about 526 unique residues taking solvent into account 288 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 30 26.070 2.114 0.738 0.479 0.862 0.724 CA 1.561 B: 16 49.876 2.353 1.244 0.900 1.000 0.800 CA 1.741 C: 8 7.488 1.756 0.194 0.800 0.714 0.571 CA 1.453 D: 11 19.200 2.062 0.829 0.839 1.000 0.600 CB 1.202 E: 16 43.229 2.383 1.282 0.824 0.867 0.667 CB 1.789 16 residues pruned to eliminate duplicates F: 15 42.438 2.473 1.169 0.888 0.929 0.857 CA 1.641 15 residues pruned to eliminate duplicates G: 15 40.594 2.423 1.049 0.850 0.929 0.786 CA 1.743 16 residues pruned to eliminate duplicates H: 14 32.171 2.354 0.744 0.907 1.000 0.923 CA 1.545 I: 17 37.681 2.302 1.114 0.752 0.875 0.625 CA 1.767 J: 19 33.203 2.187 0.773 0.781 0.889 0.722 CB 1.772 19 residues pruned to eliminate duplicates K: 16 38.934 2.334 1.189 0.851 0.867 0.667 CA 1.680 16 residues pruned to eliminate duplicates L: 14 39.512 2.224 1.121 0.914 1.000 0.923 CA 1.643 14 residues pruned to eliminate duplicates M: 15 30.663 2.248 0.860 0.863 1.000 0.643 CA 1.438 15 residues pruned to eliminate duplicates N: 15 46.428 2.395 1.582 0.840 0.857 0.429 CA 1.747 15 residues pruned to eliminate duplicates O: 31 23.512 1.988 0.660 0.450 0.900 0.567 CB 1.521 16 residues pruned to eliminate duplicates P: 15 44.856 2.426 1.012 0.917 1.000 0.786 CA 1.734 Q: 11 17.951 2.026 0.728 0.872 0.900 0.700 CA 1.312 11 residues pruned to eliminate duplicates R: 16 38.949 2.346 1.270 0.824 0.867 0.733 CB 1.646 16 residues pruned to eliminate duplicates S: 14 33.582 2.379 0.816 0.909 1.000 0.769 CA 1.531 14 residues pruned to eliminate duplicates T: 15 27.994 2.085 0.753 0.837 1.000 0.857 CA 1.530 15 residues pruned to eliminate duplicates U: 15 30.564 2.078 1.139 0.842 0.929 0.643 CA 1.475 15 residues pruned to eliminate duplicates V: 16 41.027 2.322 1.161 0.890 0.933 0.667 CB 1.626 16 residues pruned to eliminate duplicates W: 15 48.869 2.396 1.310 0.928 1.000 0.857 CA 1.652 15 residues pruned to eliminate duplicates X: 20 23.636 2.179 0.869 0.418 0.947 0.632 CB 1.532 22 residues pruned to eliminate duplicates Y: 14 35.649 2.206 0.841 0.890 0.923 0.692 N 1.898 14 residues pruned to eliminate duplicates Z: 16 45.839 2.377 1.465 0.838 0.867 0.600 CB 1.741 16 residues pruned to eliminate duplicates Z: 35 17.095 1.976 0.706 0.320 0.794 0.500 CB 1.336 24 residues pruned to eliminate duplicates Z: 15 49.710 2.457 1.339 0.909 0.929 0.500 CB 1.767 16 residues pruned to eliminate duplicates Z: 13 34.755 2.192 1.092 0.883 1.000 0.750 CA 1.582 13 residues pruned to eliminate duplicates Z: 13 37.916 2.215 1.026 0.897 1.000 0.833 CA 1.746 12 residues pruned to eliminate duplicates Z: 13 34.249 2.344 0.800 0.928 1.000 0.833 CA 1.640 13 residues pruned to eliminate duplicates Z: 15 30.450 2.109 0.816 0.864 0.929 0.714 CA 1.678 15 residues pruned to eliminate duplicates Z: 25 54.252 2.432 0.865 0.936 1.000 0.958 CA 1.699 Z: 7 4.219 1.697 0.917 0.247 0.667 0.667 O 1.062 Z: 15 42.446 2.415 1.196 0.927 0.929 0.857 CA 1.614 15 residues pruned to eliminate duplicates Z: 16 41.259 2.290 1.552 0.872 0.867 0.467 CB 1.532 16 residues pruned to eliminate duplicates Z: 10 21.052 2.224 0.934 0.760 1.000 0.667 CB 1.295 10 residues pruned to eliminate duplicates Z: 18 36.508 2.050 1.028 0.835 0.882 0.353 CB 1.807 18 residues pruned to eliminate duplicates Z: 13 43.653 2.297 1.114 0.918 1.000 0.833 CB 1.830 13 residues pruned to eliminate duplicates Z: 17 33.941 2.195 0.972 0.915 1.000 0.938 CA 1.385 17 residues pruned to eliminate duplicates Z: 6 10.397 2.226 0.796 0.595 0.800 0.400 CA 1.328 8 residues pruned to eliminate duplicates Z: 25 60.064 2.407 1.113 0.910 1.000 0.875 CA 1.710 25 residues pruned to eliminate duplicates Z: 43 42.078 2.283 0.908 0.508 0.905 0.690 CB 1.635 Z: 8 12.206 2.142 0.766 0.747 0.714 0.571 CB 1.369 8 residues pruned to eliminate duplicates Z: 26 55.758 2.367 1.112 0.894 0.960 0.800 CB 1.667 26 residues pruned to eliminate duplicates Z: 26 62.906 2.357 1.236 0.916 1.000 0.760 CB 1.686 25 residues pruned to eliminate duplicates Z: 8 12.652 1.929 1.295 0.463 0.857 0.429 N 1.308 Z: 13 32.539 2.339 0.912 0.888 1.000 0.750 CB 1.513 14 residues pruned to eliminate duplicates Z: 53 60.879 2.257 1.246 0.633 0.962 0.712 CB 1.530 26 residues pruned to eliminate duplicates Z: 16 42.824 2.292 1.116 0.924 1.000 0.867 CA 1.602 16 residues pruned to eliminate duplicates Z: 16 41.195 2.322 1.336 0.879 0.867 0.333 CB 1.640 16 residues pruned to eliminate duplicates Z: 43 42.990 2.283 0.925 0.501 0.929 0.714 CB 1.623 43 residues pruned to eliminate duplicates Z: 14 33.356 2.353 0.786 0.925 1.000 0.923 CA 1.545 14 residues pruned to eliminate duplicates Z: 42 40.180 2.283 0.961 0.481 0.878 0.683 CB 1.628 42 residues pruned to eliminate duplicates Z: 17 35.516 2.188 1.174 0.873 0.938 0.875 CA 1.450 17 residues pruned to eliminate duplicates Z: 17 34.324 2.248 0.969 0.889 1.000 0.750 CA 1.395 17 residues pruned to eliminate duplicates Z: 17 18.578 1.971 0.812 0.591 0.875 0.688 CB 1.362 Z: 10 17.733 1.951 0.897 0.753 0.889 0.778 CB 1.433 10 residues pruned to eliminate duplicates Z: 91 62.261 2.274 0.811 0.585 0.878 0.656 CA 1.674 98 residues pruned to eliminate duplicates Z: 43 41.267 2.208 0.949 0.527 0.929 0.619 CB 1.552 43 residues pruned to eliminate duplicates Z: 16 38.051 2.194 0.981 0.801 0.933 0.600 CB 1.862 20 residues pruned to eliminate duplicates Z: 25 64.162 2.394 1.211 0.927 1.000 0.917 CA 1.733 25 residues pruned to eliminate duplicates Z: 80 61.212 2.290 1.058 0.547 0.886 0.671 CB 1.575 71 residues pruned to eliminate duplicates Z: 27 52.741 2.277 1.078 0.892 0.962 0.923 CA 1.633 27 residues pruned to eliminate duplicates Z: 26 63.357 2.360 1.282 0.925 0.960 0.800 CA 1.720 26 residues pruned to eliminate duplicates Z: 52 59.089 2.367 0.886 0.625 0.941 0.686 CA 1.750 53 residues pruned to eliminate duplicates Z: 25 60.370 2.411 1.163 0.916 1.000 0.917 CA 1.668 25 residues pruned to eliminate duplicates Z: 6 10.738 2.249 0.391 0.685 0.800 0.600 CA 1.620 6 residues pruned to eliminate duplicates Z: 17 45.274 2.219 1.268 0.907 1.000 0.875 CA 1.598 17 residues pruned to eliminate duplicates Z: 26 51.288 2.399 0.927 0.909 0.960 0.880 CA 1.641 26 residues pruned to eliminate duplicates Z: 78 39.482 2.183 0.744 0.435 0.844 0.597 CB 1.498 78 residues pruned to eliminate duplicates Z: 16 39.779 2.326 1.086 0.904 1.000 0.933 CA 1.508 16 residues pruned to eliminate duplicates Z: 15 39.201 2.379 0.892 0.923 1.000 0.857 CA 1.636 15 residues pruned to eliminate duplicates Z: 15 45.853 2.399 1.222 0.846 0.929 0.500 CA 1.839 15 residues pruned to eliminate duplicates Z: 25 49.970 2.417 0.766 0.930 0.958 0.917 CA 1.743 25 residues pruned to eliminate duplicates Z: 23 58.245 2.444 0.986 0.951 1.000 0.909 CA 1.764 23 residues pruned to eliminate duplicates Z: 54 66.337 2.371 1.121 0.613 0.906 0.623 CA 1.798 54 residues pruned to eliminate duplicates Z: 15 41.683 2.372 1.061 0.925 1.000 0.857 CA 1.599 15 residues pruned to eliminate duplicates Z: 42 41.483 2.279 1.019 0.520 0.878 0.707 CB 1.572 42 residues pruned to eliminate duplicates Z: 67 54.888 2.280 0.973 0.558 0.879 0.652 CB 1.616 67 residues pruned to eliminate duplicates Z: 14 40.385 2.352 1.082 0.905 1.000 0.692 CA 1.628 14 residues pruned to eliminate duplicates Z: 25 51.841 2.374 1.054 0.920 0.958 0.917 CA 1.595 25 residues pruned to eliminate duplicates Z: 18 36.724 2.227 1.237 0.654 1.000 0.824 CB 1.549 18 residues pruned to eliminate duplicates Z: 13 16.226 2.018 0.494 0.813 0.917 0.750 CB 1.291 13 residues pruned to eliminate duplicates Z: 24 57.451 2.444 1.104 0.943 0.957 0.957 CA 1.688 24 residues pruned to eliminate duplicates Z: 25 53.092 2.406 0.913 0.907 0.958 0.792 CA 1.745 25 residues pruned to eliminate duplicates Z: 26 54.337 2.327 1.034 0.891 0.960 0.800 CA 1.720 26 residues pruned to eliminate duplicates Z: 48 41.221 2.267 0.933 0.496 0.872 0.638 CB 1.580 48 residues pruned to eliminate duplicates Z: 22 38.015 2.268 1.093 0.718 0.857 0.714 CB 1.673 22 residues pruned to eliminate duplicates Z: 12 12.476 2.121 0.716 0.413 0.909 0.545 CA 1.245 12 residues pruned to eliminate duplicates Z: 25 57.344 2.392 1.135 0.900 1.000 0.917 CA 1.637 25 residues pruned to eliminate duplicates Z: 15 55.132 2.383 1.449 0.932 1.000 0.571 CA 1.763 15 residues pruned to eliminate duplicates Z: 32 34.148 2.268 1.117 0.461 0.871 0.645 CB 1.527 32 residues pruned to eliminate duplicates Z: 13 13.777 2.074 0.804 0.529 0.833 0.750 CB 1.240 13 residues pruned to eliminate duplicates Z: 61 72.568 2.356 0.997 0.727 0.933 0.700 CB 1.739 59 residues pruned to eliminate duplicates Z: 16 47.460 2.405 1.446 0.856 0.867 0.800 CB 1.772 16 residues pruned to eliminate duplicates Z: 48 57.872 2.345 0.977 0.621 0.936 0.702 CA 1.736 48 residues pruned to eliminate duplicates Z: 12 19.959 2.205 0.677 0.564 0.909 0.636 CB 1.683 12 residues pruned to eliminate duplicates Z: 26 54.205 2.351 1.003 0.877 0.960 0.840 CA 1.741 26 residues pruned to eliminate duplicates Z: 16 41.885 2.273 1.264 0.928 1.000 0.933 CA 1.471 16 residues pruned to eliminate duplicates Z: 96 73.315 2.337 1.024 0.559 0.895 0.663 CB 1.679 96 residues pruned to eliminate duplicates Z: 54 53.978 2.247 1.160 0.611 0.943 0.604 CB 1.456 54 residues pruned to eliminate duplicates Z: 67 61.583 2.316 0.997 0.546 0.924 0.667 CB 1.696 67 residues pruned to eliminate duplicates Z: 72 72.146 2.331 1.089 0.552 0.944 0.718 CB 1.772 72 residues pruned to eliminate duplicates Z: 41 25.233 2.138 0.701 0.365 0.825 0.500 CB 1.537 41 residues pruned to eliminate duplicates Z: 9 22.294 2.138 0.770 0.706 1.000 0.875 N 1.726 9 residues pruned to eliminate duplicates Z: 25 54.969 2.395 1.146 0.905 0.958 0.833 CA 1.622 25 residues pruned to eliminate duplicates Z: 21 22.069 2.179 0.976 0.327 0.900 0.600 CA 1.540 21 residues pruned to eliminate duplicates Z: 9 22.178 2.395 0.672 0.888 1.000 0.875 CB 1.411 9 residues pruned to eliminate duplicates Z: 15 36.030 2.328 1.050 0.868 0.929 0.643 CA 1.589 15 residues pruned to eliminate duplicates Z: 16 44.480 2.271 1.302 0.888 0.933 0.600 CB 1.696 16 residues pruned to eliminate duplicates Z: 8 14.104 1.941 0.625 0.819 1.000 0.714 CA 1.282 8 residues pruned to eliminate duplicates Z: 35 36.591 2.244 0.987 0.514 0.853 0.529 CB 1.626 35 residues pruned to eliminate duplicates Z: 43 39.665 2.241 0.817 0.546 0.905 0.595 CB 1.588 43 residues pruned to eliminate duplicates Z: 26 16.467 2.037 0.648 0.349 0.840 0.520 CB 1.376 26 residues pruned to eliminate duplicates Z: 9 11.249 2.011 0.947 0.452 0.875 0.500 CB 1.220 Z: 108 84.731 2.315 1.073 0.635 0.916 0.720 CB 1.642 106 residues pruned to eliminate duplicates Z: 36 47.900 2.235 1.113 0.563 0.971 0.743 CB 1.661 36 residues pruned to eliminate duplicates Z: 6 10.758 1.745 1.105 0.612 0.800 0.600 O 1.473 6 residues pruned to eliminate duplicates Z: 18 6.987 1.743 0.297 0.280 0.706 0.353 CB 1.361 18 residues pruned to eliminate duplicates Z: 15 49.329 2.448 1.272 0.925 0.929 0.500 CB 1.791 15 residues pruned to eliminate duplicates Z: 10 26.105 2.219 1.055 0.852 1.000 0.778 CB 1.411 10 residues pruned to eliminate duplicates Z: 10 21.240 2.016 1.331 0.832 0.889 0.333 CA 1.273 10 residues pruned to eliminate duplicates Z: 88 77.260 2.331 1.057 0.578 0.943 0.655 CB 1.699 88 residues pruned to eliminate duplicates Z: 57 59.252 2.340 1.075 0.562 0.893 0.679 CB 1.720 57 residues pruned to eliminate duplicates Z: 36 45.191 2.238 0.999 0.545 0.943 0.629 CB 1.733 36 residues pruned to eliminate duplicates Z: 68 69.474 2.338 1.128 0.564 0.910 0.657 CB 1.761 68 residues pruned to eliminate duplicates Z: 11 7.467 1.827 0.492 0.415 0.900 0.500 CB 1.052 11 residues pruned to eliminate duplicates Z: 8 4.879 1.681 0.196 0.632 0.857 0.714 CB 0.945 8 residues pruned to eliminate duplicates Z: 9 4.325 1.820 0.290 0.423 0.875 0.625 CB 0.807 9 residues pruned to eliminate duplicates Z: 34 48.063 2.308 1.010 0.553 0.970 0.667 CB 1.766 34 residues pruned to eliminate duplicates Z: 19 42.699 2.206 1.155 0.792 0.889 0.667 CA 1.843 19 residues pruned to eliminate duplicates 6 1.705 1.392 0.248 0.100 0.600 0.400 CB 1.219 ? Z: 13 11.125 1.887 0.689 0.427 0.917 0.500 CB 1.186 Z: 91 70.000 2.307 1.009 0.575 0.889 0.689 CB 1.665 91 residues pruned to eliminate duplicates Z: 13 35.212 2.431 1.051 0.911 1.000 0.917 CA 1.446 13 residues pruned to eliminate duplicates Z: 24 57.645 2.418 1.111 0.941 1.000 0.870 CA 1.635 24 residues pruned to eliminate duplicates Z: 6 11.501 1.981 0.621 0.733 1.000 0.600 CB 1.299 6 residues pruned to eliminate duplicates Z: 16 53.394 2.286 1.538 0.937 1.000 0.733 CA 1.654 16 residues pruned to eliminate duplicates Z: 17 45.482 2.226 1.580 0.866 0.938 0.688 CB 1.546 17 residues pruned to eliminate duplicates Z: 6 7.645 2.002 0.489 0.611 0.800 0.600 CB 1.290 6 residues pruned to eliminate duplicates Z: 16 12.472 1.914 0.632 0.440 0.800 0.733 CB 1.371 16 residues pruned to eliminate duplicates Z: 31 21.375 2.123 0.760 0.366 0.833 0.500 CB 1.449 31 residues pruned to eliminate duplicates Z: 10 19.085 2.205 0.433 0.867 1.000 1.000 CB 1.473 10 residues pruned to eliminate duplicates Z: 103 93.099 2.368 1.101 0.653 0.961 0.716 CB 1.673 103 residues pruned to eliminate duplicates Z: 54 53.534 2.250 1.118 0.616 0.925 0.585 CB 1.496 54 residues pruned to eliminate duplicates Z: 23 58.474 2.392 1.165 0.928 1.000 0.955 CB 1.686 23 residues pruned to eliminate duplicates Z: 21 19.345 2.174 0.817 0.391 0.800 0.600 CB 1.537 21 residues pruned to eliminate duplicates Z: 66 65.524 2.357 1.083 0.541 0.908 0.723 CB 1.752 66 residues pruned to eliminate duplicates Z: 25 38.591 2.360 0.437 0.916 0.958 0.875 CA 1.711 25 residues pruned to eliminate duplicates Z: 44 42.948 2.273 0.998 0.502 0.907 0.698 CB 1.587 44 residues pruned to eliminate duplicates Z: 54 51.761 2.220 1.035 0.637 0.925 0.528 CB 1.497 54 residues pruned to eliminate duplicates Z: 19 19.057 2.055 0.758 0.378 0.944 0.556 CB 1.499 19 residues pruned to eliminate duplicates Z: 6 9.624 2.086 1.130 0.733 1.000 0.800 CB 0.786 Z: 65 67.955 2.366 0.984 0.670 0.922 0.703 CB 1.677 65 residues pruned to eliminate duplicates Z: 54 52.293 2.241 1.010 0.615 0.925 0.660 CB 1.548 54 residues pruned to eliminate duplicates Z: 33 18.253 1.946 0.692 0.268 0.844 0.438 CB 1.513 33 residues pruned to eliminate duplicates Z: 17 49.561 2.260 1.279 0.873 0.938 0.688 CA 1.869 17 residues pruned to eliminate duplicates Z: 53 53.500 2.265 0.962 0.615 0.942 0.692 CB 1.589 53 residues pruned to eliminate duplicates Z: 47 55.642 2.319 0.933 0.742 0.913 0.761 CA 1.613 47 residues pruned to eliminate duplicates Z: 6 3.930 1.691 0.400 0.597 0.600 0.600 CB 1.127 Z: 121 87.541 2.286 1.113 0.611 0.900 0.633 CB 1.655 121 residues pruned to eliminate duplicates Z: 10 21.222 2.255 0.656 0.840 1.000 0.889 CB 1.414 10 residues pruned to eliminate duplicates Z: 8 10.535 2.044 0.594 0.760 0.857 0.571 CB 1.132 8 residues pruned to eliminate duplicates Z: 9 17.823 2.285 0.474 0.860 0.875 0.875 CB 1.572 9 residues pruned to eliminate duplicates Z: 17 10.548 1.869 0.538 0.500 0.688 0.625 CB 1.334 10 residues pruned to eliminate duplicates Z: 16 3.566 1.831 0.233 0.240 0.667 0.400 CB 0.826 Z: 10 12.780 2.060 0.416 0.910 0.889 0.778 CB 1.165 10 residues pruned to eliminate duplicates Z: 13 13.871 1.959 0.816 0.421 0.833 0.833 CB 1.467 13 residues pruned to eliminate duplicates Z: 44 39.147 2.156 1.013 0.500 0.953 0.721 CB 1.443 44 residues pruned to eliminate duplicates Z: 67 56.927 2.324 0.962 0.531 0.879 0.636 CB 1.696 67 residues pruned to eliminate duplicates Z: 45 39.695 2.195 0.911 0.490 0.909 0.682 CB 1.586 45 residues pruned to eliminate duplicates Z: 19 23.018 2.153 0.895 0.483 0.944 0.556 CB 1.432 19 residues pruned to eliminate duplicates Z: 17 11.784 1.829 0.992 0.229 0.812 0.375 CB 1.366 17 residues pruned to eliminate duplicates Z: 26 9.088 1.893 0.494 0.195 0.760 0.480 CB 1.216 26 residues pruned to eliminate duplicates Z: 15 38.768 2.386 1.404 0.867 0.857 0.571 CB 1.542 15 residues pruned to eliminate duplicates Z: 6 7.644 1.990 0.395 0.817 0.600 0.600 CB 1.559 6 residues pruned to eliminate duplicates Z: 8 3.226 1.649 0.183 0.071 0.857 0.286 N 1.276 Z: 34 49.632 2.302 1.117 0.583 0.970 0.727 CB 1.688 34 residues pruned to eliminate duplicates Z: 15 19.387 1.774 0.604 0.853 1.000 0.786 CB 1.345 15 residues pruned to eliminate duplicates Z: 20 29.849 2.161 1.060 0.584 0.842 0.737 CB 1.686 20 residues pruned to eliminate duplicates Z: 9 7.881 1.875 0.663 0.323 0.750 0.625 CB 1.448 9 residues pruned to eliminate duplicates Z: 66 68.186 2.323 0.976 0.672 0.908 0.785 CB 1.732 66 residues pruned to eliminate duplicates Z: 8 8.620 1.752 0.555 0.830 0.857 0.571 CB 1.049 7 residues pruned to eliminate duplicates Z: 41 62.210 2.374 1.027 0.776 0.950 0.775 CB 1.687 41 residues pruned to eliminate duplicates Z: 53 70.970 2.362 1.081 0.714 0.942 0.769 CB 1.750 53 residues pruned to eliminate duplicates Z: 25 43.039 2.328 0.756 0.886 1.000 0.875 CA 1.550 25 residues pruned to eliminate duplicates Z: 10 24.177 2.270 0.763 0.824 1.000 0.778 CB 1.521 10 residues pruned to eliminate duplicates Z: 32 50.247 2.352 0.876 0.821 0.968 0.871 CA 1.601 32 residues pruned to eliminate duplicates Z: 11 6.045 1.769 0.267 0.540 0.700 0.600 CB 1.172 Z: 14 11.084 1.730 0.691 0.411 0.846 0.462 CB 1.362 16 residues pruned to eliminate duplicates Z: 6 6.380 1.843 0.670 0.565 0.800 0.600 CB 1.089 Z: 23 60.231 2.373 1.348 0.915 0.955 0.727 CB 1.706 23 residues pruned to eliminate duplicates Z: 53 60.470 2.305 1.253 0.611 0.942 0.615 CB 1.542 55 residues pruned to eliminate duplicates Z: 13 33.294 2.363 0.732 0.910 1.000 0.917 CA 1.666 13 residues pruned to eliminate duplicates Z: 36 51.410 2.286 1.195 0.790 0.857 0.771 CA 1.566 36 residues pruned to eliminate duplicates Z: 60 48.697 2.294 0.886 0.493 0.864 0.695 CB 1.707 60 residues pruned to eliminate duplicates Z: 10 22.962 2.225 0.933 0.836 1.000 0.778 CB 1.332 10 residues pruned to eliminate duplicates Z: 55 49.861 2.291 0.960 0.473 0.907 0.667 CB 1.711 55 residues pruned to eliminate duplicates Z: 15 28.771 2.127 0.676 0.868 0.929 0.929 CA 1.698 15 residues pruned to eliminate duplicates Z: 49 56.850 2.286 1.211 0.619 0.917 0.729 CB 1.583 49 residues pruned to eliminate duplicates Z: 77 59.989 2.266 0.975 0.522 0.908 0.658 CB 1.657 77 residues pruned to eliminate duplicates Z: 27 29.054 2.000 0.938 0.533 0.923 0.692 CB 1.542 27 residues pruned to eliminate duplicates Z: 9 15.132 1.951 0.751 0.748 0.875 0.625 CA 1.435 9 residues pruned to eliminate duplicates Z: 16 6.736 1.700 0.467 0.412 0.867 0.600 CB 0.883 9 residues pruned to eliminate duplicates Z: 6 10.338 2.181 0.338 0.841 1.000 1.000 CB 1.182 6 residues pruned to eliminate duplicates Z: 17 37.384 2.272 1.047 0.879 0.938 0.875 CA 1.555 17 residues pruned to eliminate duplicates Z: 15 25.145 2.128 1.145 0.856 0.857 0.571 CA 1.267 15 residues pruned to eliminate duplicates Z: 21 41.954 2.383 1.251 0.583 0.900 0.800 CB 1.795 21 residues pruned to eliminate duplicates Z: 6 3.169 1.285 0.816 0.421 0.600 0.600 C 1.100 Z: 7 16.418 1.809 1.167 0.784 0.833 0.500 CA 1.598 7 residues pruned to eliminate duplicates Z: 43 50.442 2.355 0.947 0.527 0.929 0.786 CA 1.781 43 residues pruned to eliminate duplicates Z: 26 50.110 2.315 1.194 0.789 0.960 0.880 CA 1.595 26 residues pruned to eliminate duplicates Z: 17 18.281 1.946 1.053 0.392 0.812 0.500 CB 1.577 17 residues pruned to eliminate duplicates Z: 33 38.694 2.250 0.962 0.584 0.906 0.594 CB 1.577 33 residues pruned to eliminate duplicates Z: 18 29.624 2.227 0.835 0.905 1.000 0.882 CA 1.251 18 residues pruned to eliminate duplicates Z: 31 21.255 2.083 0.643 0.411 0.900 0.600 CB 1.383 31 residues pruned to eliminate duplicates Z: 13 28.879 2.231 0.974 0.844 0.917 0.667 CA 1.537 13 residues pruned to eliminate duplicates Z: 8 8.631 1.676 0.873 0.844 0.857 0.857 CB 0.903 8 residues pruned to eliminate duplicates Z: 34 51.785 2.309 1.160 0.586 0.970 0.697 CB 1.716 34 residues pruned to eliminate duplicates Z: 15 40.320 2.370 1.165 0.908 1.000 0.857 CA 1.492 15 residues pruned to eliminate duplicates Z: 21 19.921 2.185 0.721 0.404 0.900 0.550 CB 1.456 21 residues pruned to eliminate duplicates Z: 13 25.530 2.075 1.163 0.807 1.000 0.750 CA 1.256 13 residues pruned to eliminate duplicates Z: 23 18.866 2.069 0.653 0.383 0.955 0.636 CB 1.395 23 residues pruned to eliminate duplicates Z: 32 49.047 2.329 1.144 0.591 0.871 0.742 CA 1.856 32 residues pruned to eliminate duplicates Z: 68 65.032 2.337 1.016 0.530 0.940 0.612 CB 1.740 68 residues pruned to eliminate duplicates Z: 6 7.300 1.947 0.502 0.642 0.800 0.600 CA 1.222 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 66 68.743 2.388 1.054 0.565 0.923 0.692 CB 1.769 66 residues pruned to eliminate duplicates Z: 93 72.254 2.341 1.019 0.571 0.913 0.663 CB 1.629 93 residues pruned to eliminate duplicates Z: 67 65.739 2.372 1.050 0.544 0.924 0.636 CB 1.725 67 residues pruned to eliminate duplicates Z: 83 70.257 2.308 1.015 0.550 0.915 0.646 CB 1.737 83 residues pruned to eliminate duplicates Z: 89 80.905 2.336 1.118 0.577 0.932 0.659 CB 1.737 89 residues pruned to eliminate duplicates Z: 67 65.166 2.373 1.009 0.542 0.924 0.652 CB 1.746 67 residues pruned to eliminate duplicates Z: 73 63.262 2.325 1.093 0.507 0.889 0.667 CB 1.711 73 residues pruned to eliminate duplicates Z: 19 34.859 2.280 1.209 0.580 0.778 0.500 CA 1.942 19 residues pruned to eliminate duplicates Z: 66 67.085 2.385 1.103 0.552 0.908 0.662 CB 1.737 66 residues pruned to eliminate duplicates Z: 88 77.752 2.364 1.097 0.550 0.920 0.655 CB 1.742 88 residues pruned to eliminate duplicates Z: 66 53.842 2.333 0.902 0.487 0.892 0.600 CB 1.709 66 residues pruned to eliminate duplicates Z: 87 80.749 2.356 1.148 0.571 0.930 0.663 CB 1.728 87 residues pruned to eliminate duplicates Z: 23 46.999 2.367 1.232 0.617 0.909 0.500 CA 1.867 23 residues pruned to eliminate duplicates Z: 27 37.906 2.305 1.107 0.517 0.846 0.500 CB 1.778 27 residues pruned to eliminate duplicates Z: 89 75.736 2.346 1.033 0.574 0.920 0.682 CB 1.712 89 residues pruned to eliminate duplicates Z: 75 63.510 2.287 1.009 0.544 0.919 0.703 CB 1.675 75 residues pruned to eliminate duplicates Z: 85 79.015 2.373 1.046 0.571 0.929 0.679 CB 1.785 85 residues pruned to eliminate duplicates Z: 67 63.347 2.352 1.119 0.521 0.864 0.606 CA 1.775 67 residues pruned to eliminate duplicates Z: 77 61.481 2.276 0.953 0.530 0.934 0.737 CB 1.648 77 residues pruned to eliminate duplicates Z: 89 73.495 2.335 1.022 0.557 0.909 0.659 CB 1.726 89 residues pruned to eliminate duplicates Z: 68 64.603 2.357 1.117 0.525 0.910 0.716 CB 1.695 68 residues pruned to eliminate duplicates Z: 75 60.960 2.296 0.975 0.543 0.905 0.662 CB 1.654 75 residues pruned to eliminate duplicates Z: 89 79.101 2.350 1.041 0.562 0.943 0.636 CB 1.756 89 residues pruned to eliminate duplicates Z: 88 73.117 2.346 1.005 0.541 0.920 0.690 CB 1.740 88 residues pruned to eliminate duplicates Z: 88 76.239 2.358 1.056 0.572 0.908 0.632 CB 1.732 88 residues pruned to eliminate duplicates Z: 87 81.457 2.374 1.030 0.583 0.953 0.663 CB 1.765 87 residues pruned to eliminate duplicates Z: 68 70.057 2.349 1.124 0.559 0.940 0.597 CB 1.723 66 residues pruned to eliminate duplicates Z: 14 35.202 2.359 0.924 0.908 1.000 0.846 CA 1.528 14 residues pruned to eliminate duplicates Z: 67 57.466 2.356 0.872 0.519 0.909 0.682 CB 1.732 67 residues pruned to eliminate duplicates Z: 88 75.869 2.333 1.005 0.571 0.920 0.690 CB 1.766 88 residues pruned to eliminate duplicates Z: 42 54.151 2.382 0.984 0.577 0.951 0.756 CB 1.746 42 residues pruned to eliminate duplicates Z: 112 73.931 2.313 0.997 0.522 0.883 0.613 CB 1.684 112 residues pruned to eliminate duplicates Z: 67 65.606 2.345 1.001 0.532 0.955 0.621 CB 1.748 67 residues pruned to eliminate duplicates Z: 67 65.858 2.372 0.992 0.549 0.939 0.667 CB 1.741 67 residues pruned to eliminate duplicates Z: 58 51.509 2.308 0.981 0.476 0.895 0.614 CB 1.709 58 residues pruned to eliminate duplicates Z: 66 65.586 2.363 0.999 0.543 0.923 0.646 CB 1.789 66 residues pruned to eliminate duplicates Z: 77 58.292 2.211 0.983 0.552 0.908 0.671 CB 1.598 77 residues pruned to eliminate duplicates Z: 75 59.942 2.274 0.956 0.531 0.946 0.676 CB 1.607 75 residues pruned to eliminate duplicates Z: 67 66.192 2.362 1.103 0.541 0.894 0.621 CB 1.763 67 residues pruned to eliminate duplicates Z: 44 47.728 2.348 0.994 0.536 0.907 0.651 CB 1.654 44 residues pruned to eliminate duplicates Z: 49 48.476 2.245 1.069 0.482 0.917 0.688 CB 1.673 49 residues pruned to eliminate duplicates Z: 45 56.163 2.290 1.149 0.567 0.932 0.705 CB 1.730 45 residues pruned to eliminate duplicates Z: 64 65.153 2.341 0.980 0.601 0.937 0.730 CB 1.718 64 residues pruned to eliminate duplicates Z: 67 64.750 2.373 0.959 0.532 0.939 0.697 CB 1.768 67 residues pruned to eliminate duplicates Z: 88 80.197 2.350 1.047 0.584 0.954 0.690 CB 1.729 88 residues pruned to eliminate duplicates Z: 65 76.976 2.404 1.102 0.591 0.953 0.672 CB 1.832 65 residues pruned to eliminate duplicates Z: 25 17.075 2.110 0.791 0.270 0.875 0.500 CB 1.368 25 residues pruned to eliminate duplicates Z: 32 34.966 2.238 1.041 0.447 0.935 0.645 CB 1.552 32 residues pruned to eliminate duplicates Z: 75 66.854 2.303 1.071 0.542 0.932 0.676 CB 1.678 75 residues pruned to eliminate duplicates Z: 89 74.354 2.302 1.027 0.566 0.932 0.693 CB 1.710 89 residues pruned to eliminate duplicates Z: 43 45.706 2.293 1.075 0.514 0.905 0.714 CB 1.615 43 residues pruned to eliminate duplicates Z: 24 19.536 2.074 0.916 0.339 0.870 0.609 CB 1.406 24 residues pruned to eliminate duplicates Z: 104 82.291 2.297 1.072 0.586 0.913 0.660 CB 1.719 104 residues pruned to eliminate duplicates Z: 26 20.839 2.109 0.987 0.278 0.840 0.520 CB 1.521 26 residues pruned to eliminate duplicates Z: 14 18.983 2.284 0.770 0.345 0.923 0.692 CB 1.671 14 residues pruned to eliminate duplicates Z: 21 17.960 2.233 0.835 0.332 0.850 0.600 CB 1.386 21 residues pruned to eliminate duplicates Z: 37 32.789 2.221 0.831 0.419 0.889 0.556 CB 1.645 37 residues pruned to eliminate duplicates Z: 48 22.200 2.047 0.709 0.261 0.851 0.532 CB 1.429 48 residues pruned to eliminate duplicates Z: 43 42.348 2.253 0.979 0.515 0.929 0.667 CB 1.554 43 residues pruned to eliminate duplicates Z: 25 21.012 2.179 0.854 0.287 0.875 0.583 CB 1.542 25 residues pruned to eliminate duplicates Z: 26 21.002 2.158 0.977 0.302 0.920 0.520 CB 1.335 26 residues pruned to eliminate duplicates Z: 35 40.855 2.267 1.042 0.579 0.853 0.618 CB 1.644 35 residues pruned to eliminate duplicates Z: 14 24.817 2.272 1.089 0.376 0.923 0.692 CB 1.792 14 residues pruned to eliminate duplicates Z: 78 66.768 2.303 1.097 0.550 0.883 0.675 CB 1.699 78 residues pruned to eliminate duplicates Z: 76 64.809 2.269 0.940 0.555 0.960 0.720 CB 1.679 76 residues pruned to eliminate duplicates Z: 88 76.069 2.343 0.975 0.579 0.931 0.701 CB 1.754 88 residues pruned to eliminate duplicates Z: 44 27.572 2.136 0.780 0.422 0.814 0.558 CB 1.474 44 residues pruned to eliminate duplicates Z: 28 33.870 2.212 0.962 0.636 0.889 0.704 CB 1.487 28 residues pruned to eliminate duplicates Z: 43 44.610 2.292 0.994 0.504 0.952 0.690 CB 1.576 43 residues pruned to eliminate duplicates Z: 48 41.591 2.262 0.969 0.478 0.872 0.681 CB 1.597 48 residues pruned to eliminate duplicates Z: 52 43.300 2.244 0.891 0.480 0.902 0.627 CB 1.616 52 residues pruned to eliminate duplicates Z: 36 41.350 2.237 0.981 0.529 0.914 0.743 CB 1.676 36 residues pruned to eliminate duplicates Z: 43 47.673 2.288 1.035 0.515 0.952 0.690 CB 1.633 43 residues pruned to eliminate duplicates Z: 35 44.621 2.295 1.036 0.532 0.912 0.676 CB 1.740 35 residues pruned to eliminate duplicates Z: 44 41.691 2.257 0.901 0.514 0.907 0.651 CB 1.613 44 residues pruned to eliminate duplicates Z: 25 34.039 2.144 1.043 0.654 0.917 0.625 CB 1.500 25 residues pruned to eliminate duplicates Z: 42 51.970 2.254 1.058 0.718 0.878 0.659 CA 1.636 42 residues pruned to eliminate duplicates Z: 44 44.427 2.259 1.024 0.506 0.930 0.674 CB 1.583 44 residues pruned to eliminate duplicates Z: 34 46.086 2.316 1.139 0.571 0.909 0.636 CB 1.663 34 residues pruned to eliminate duplicates Z: 35 46.231 2.290 0.914 0.591 0.941 0.706 CB 1.761 35 residues pruned to eliminate duplicates Z: 74 60.029 2.302 0.988 0.533 0.890 0.712 CB 1.670 74 residues pruned to eliminate duplicates Z: 13 18.470 2.074 0.728 0.611 0.833 0.667 CB 1.607 13 residues pruned to eliminate duplicates Z: 53 54.464 2.248 0.907 0.715 0.885 0.750 CA 1.639 53 residues pruned to eliminate duplicates Z: 72 55.761 2.289 0.961 0.538 0.887 0.676 CB 1.599 72 residues pruned to eliminate duplicates Z: 17 22.777 2.132 0.996 0.552 0.812 0.750 CB 1.566 17 residues pruned to eliminate duplicates Z: 111 75.777 2.312 0.992 0.546 0.891 0.718 CB 1.683 111 residues pruned to eliminate duplicates Z: 53 49.230 2.285 1.007 0.503 0.923 0.596 CB 1.608 53 residues pruned to eliminate duplicates Z: 7 16.151 2.093 1.079 0.513 1.000 0.833 CB 1.496 7 residues pruned to eliminate duplicates Z: 16 10.434 2.016 0.927 0.299 0.733 0.400 CB 1.184 16 residues pruned to eliminate duplicates Z: 31 22.882 2.189 0.813 0.374 0.833 0.467 CB 1.445 31 residues pruned to eliminate duplicates Z: 14 6.622 2.031 0.522 0.343 0.692 0.462 CB 1.019 14 residues pruned to eliminate duplicates Z: 10 13.611 2.352 0.555 0.407 1.000 0.556 CB 1.367 10 residues pruned to eliminate duplicates Z: 15 7.312 2.015 0.513 0.323 0.786 0.429 CB 0.991 15 residues pruned to eliminate duplicates Z: 48 34.575 2.193 0.835 0.441 0.851 0.532 CB 1.565 48 residues pruned to eliminate duplicates Z: 25 18.611 2.155 0.564 0.353 0.833 0.583 CB 1.585 25 residues pruned to eliminate duplicates Z: 28 16.108 2.073 0.624 0.326 0.778 0.444 CB 1.434 28 residues pruned to eliminate duplicates Z: 21 17.543 2.140 0.776 0.269 0.850 0.450 CB 1.580 21 residues pruned to eliminate duplicates Z: 16 13.211 2.000 0.741 0.314 0.933 0.667 CB 1.291 16 residues pruned to eliminate duplicates Z: 17 14.464 1.982 0.732 0.287 0.938 0.750 CB 1.428 17 residues pruned to eliminate duplicates Z: 15 16.822 2.105 0.732 0.365 0.929 0.571 CA 1.536 15 residues pruned to eliminate duplicates Z: 17 16.544 2.061 0.661 0.341 0.938 0.688 CB 1.531 17 residues pruned to eliminate duplicates Z: 15 14.734 2.085 0.884 0.315 0.857 0.500 CB 1.434 15 residues pruned to eliminate duplicates Z: 24 13.675 1.862 0.829 0.191 0.826 0.478 CB 1.467 24 residues pruned to eliminate duplicates Z: 19 18.159 2.135 0.626 0.362 0.889 0.556 CA 1.609 19 residues pruned to eliminate duplicates Z: 22 11.397 1.949 0.651 0.301 0.810 0.667 CB 1.192 22 residues pruned to eliminate duplicates Z: 40 29.853 2.172 0.815 0.402 0.897 0.615 CB 1.497 40 residues pruned to eliminate duplicates Z: 22 16.236 2.029 1.036 0.336 0.714 0.524 CB 1.436 22 residues pruned to eliminate duplicates Z: 78 80.360 2.372 1.109 0.622 0.948 0.714 CA 1.721 78 residues pruned to eliminate duplicates Z: 24 14.733 1.900 0.794 0.248 0.913 0.478 CB 1.320 24 residues pruned to eliminate duplicates Z: 35 23.952 2.175 0.824 0.337 0.765 0.559 CA 1.617 35 residues pruned to eliminate duplicates Z: 89 76.873 2.356 1.013 0.579 0.932 0.761 CB 1.719 89 residues pruned to eliminate duplicates Z: 32 22.526 2.151 0.779 0.356 0.806 0.581 CB 1.531 32 residues pruned to eliminate duplicates Z: 30 27.686 2.160 0.808 0.477 0.897 0.552 CA 1.503 30 residues pruned to eliminate duplicates Z: 7 19.592 2.268 1.044 0.673 1.000 0.833 CA 1.470 7 residues pruned to eliminate duplicates Z: 31 22.848 2.095 0.830 0.381 0.833 0.533 CB 1.483 31 residues pruned to eliminate duplicates Z: 85 66.188 2.326 0.921 0.550 0.917 0.583 CB 1.679 85 residues pruned to eliminate duplicates Z: 38 29.506 2.193 0.734 0.409 0.919 0.676 CB 1.528 38 residues pruned to eliminate duplicates Z: 32 29.732 2.159 0.879 0.466 0.903 0.742 CB 1.508 32 residues pruned to eliminate duplicates Z: 75 54.658 2.255 0.923 0.570 0.878 0.676 CB 1.559 75 residues pruned to eliminate duplicates Z: 50 60.841 2.308 1.037 0.710 0.918 0.694 CA 1.663 50 residues pruned to eliminate duplicates Z: 82 70.435 2.309 1.001 0.601 0.926 0.679 CA 1.661 82 residues pruned to eliminate duplicates Z: 56 56.205 2.209 0.937 0.660 0.927 0.582 CB 1.645 56 residues pruned to eliminate duplicates Z: 65 90.587 2.412 1.271 0.700 0.984 0.688 CB 1.749 65 residues pruned to eliminate duplicates Z: 107 91.971 2.305 1.140 0.622 0.934 0.660 CB 1.729 107 residues pruned to eliminate duplicates Z: 120 86.574 2.310 0.909 0.637 0.958 0.664 CB 1.652 120 residues pruned to eliminate duplicates Z: 75 71.237 2.342 0.962 0.607 0.973 0.676 CB 1.674 75 residues pruned to eliminate duplicates Z: 52 72.714 2.392 1.012 0.710 0.980 0.725 CB 1.782 52 residues pruned to eliminate duplicates Z: 103 88.287 2.360 1.142 0.656 0.922 0.716 CB 1.623 103 residues pruned to eliminate duplicates Z: 59 77.951 2.420 1.063 0.709 0.948 0.707 CB 1.789 59 residues pruned to eliminate duplicates Z: 72 66.040 2.303 0.978 0.612 0.930 0.634 CB 1.665 72 residues pruned to eliminate duplicates Z: 61 70.137 2.324 0.943 0.705 0.950 0.667 CA 1.752 61 residues pruned to eliminate duplicates Z: 34 47.478 2.300 0.989 0.759 0.879 0.758 CB 1.633 34 residues pruned to eliminate duplicates Z: 62 69.320 2.364 0.967 0.700 0.934 0.803 CA 1.702 62 residues pruned to eliminate duplicates Z: 44 63.140 2.349 1.012 0.780 0.953 0.744 CB 1.669 44 residues pruned to eliminate duplicates Z: 45 61.361 2.334 0.946 0.750 0.955 0.841 CA 1.706 45 residues pruned to eliminate duplicates Z: 62 74.757 2.408 1.031 0.693 0.951 0.787 CA 1.725 62 residues pruned to eliminate duplicates Z: 48 52.286 2.262 0.888 0.719 0.894 0.809 CB 1.639 48 residues pruned to eliminate duplicates Z: 64 73.222 2.385 1.067 0.679 0.937 0.746 CB 1.694 64 residues pruned to eliminate duplicates Z: 54 75.700 2.405 1.201 0.681 0.962 0.717 CB 1.728 54 residues pruned to eliminate duplicates Z: 75 77.479 2.356 1.061 0.616 0.959 0.649 CB 1.733 75 residues pruned to eliminate duplicates Z: 39 45.672 2.258 0.969 0.707 0.816 0.711 CA 1.693 39 residues pruned to eliminate duplicates Z: 105 83.989 2.326 0.999 0.657 0.923 0.721 CB 1.658 103 residues pruned to eliminate duplicates Z: 27 54.635 2.250 1.228 0.868 0.962 0.769 CA 1.625 27 residues pruned to eliminate duplicates Z: 47 59.540 2.350 0.983 0.705 0.913 0.674 CB 1.712 47 residues pruned to eliminate duplicates Z: 46 59.727 2.367 1.041 0.734 0.889 0.733 CB 1.679 46 residues pruned to eliminate duplicates Z: 131 80.123 2.275 0.958 0.589 0.931 0.662 CB 1.557 131 residues pruned to eliminate duplicates Z: 49 77.837 2.450 1.146 0.738 0.958 0.771 CB 1.801 49 residues pruned to eliminate duplicates Z: 141 86.786 2.303 1.003 0.575 0.921 0.629 CB 1.606 141 residues pruned to eliminate duplicates Z: 54 71.052 2.401 1.118 0.679 0.925 0.755 CB 1.760 54 residues pruned to eliminate duplicates Z: 140 81.367 2.293 0.956 0.539 0.928 0.683 CB 1.597 140 residues pruned to eliminate duplicates Z: 48 73.651 2.461 1.071 0.736 0.979 0.787 CA 1.742 48 residues pruned to eliminate duplicates Z: 61 80.782 2.405 1.168 0.708 0.933 0.683 CA 1.774 61 residues pruned to eliminate duplicates Z: 116 88.381 2.313 1.022 0.636 0.957 0.757 CB 1.622 116 residues pruned to eliminate duplicates Z: 85 94.473 2.388 1.186 0.712 0.952 0.774 CB 1.711 85 residues pruned to eliminate duplicates Z: 49 75.122 2.444 1.056 0.744 1.000 0.750 CA 1.735 49 residues pruned to eliminate duplicates Z: 61 82.352 2.425 1.196 0.685 0.950 0.700 CA 1.773 61 residues pruned to eliminate duplicates Z: 87 62.839 2.281 0.941 0.541 0.930 0.651 CB 1.581 87 residues pruned to eliminate duplicates Z: 49 80.847 2.465 1.201 0.741 0.958 0.708 CA 1.809 49 residues pruned to eliminate duplicates Z: 61 73.118 2.397 1.030 0.695 0.950 0.733 CA 1.708 61 residues pruned to eliminate duplicates Z: 105 88.230 2.343 1.110 0.654 0.942 0.712 CB 1.610 105 residues pruned to eliminate duplicates Z: 77 75.531 2.317 1.072 0.654 0.961 0.711 CB 1.628 77 residues pruned to eliminate duplicates Z: 61 74.265 2.390 1.074 0.647 0.950 0.717 CB 1.774 61 residues pruned to eliminate duplicates Z: 23 43.880 2.442 1.251 0.552 0.955 0.409 CB 1.695 23 residues pruned to eliminate duplicates Z: 88 74.844 2.335 1.043 0.576 0.897 0.632 CA 1.743 88 residues pruned to eliminate duplicates Z: 61 77.053 2.401 1.099 0.682 0.950 0.733 CA 1.757 61 residues pruned to eliminate duplicates Z: 86 69.301 2.318 0.957 0.542 0.929 0.659 CB 1.711 86 residues pruned to eliminate duplicates Z: 49 79.544 2.467 1.162 0.743 0.979 0.771 CA 1.767 49 residues pruned to eliminate duplicates Z: 89 70.971 2.339 0.997 0.575 0.898 0.625 CB 1.679 89 residues pruned to eliminate duplicates Z: 121 82.889 2.299 1.037 0.593 0.925 0.658 CB 1.597 121 residues pruned to eliminate duplicates Z: 52 75.313 2.401 1.185 0.725 0.941 0.706 CA 1.743 52 residues pruned to eliminate duplicates Z: 102 89.288 2.340 1.097 0.655 0.921 0.703 CB 1.703 102 residues pruned to eliminate duplicates Z: 131 93.625 2.308 1.085 0.611 0.931 0.654 CB 1.649 131 residues pruned to eliminate duplicates Z: 98 92.881 2.367 1.231 0.640 0.918 0.639 CB 1.708 98 residues pruned to eliminate duplicates Z: 114 100.388 2.352 1.213 0.651 0.956 0.646 CB 1.649 116 residues pruned to eliminate duplicates Z: 6 9.571 1.624 1.208 0.386 1.000 0.600 O 1.348 6 residues pruned to eliminate duplicates Z: 103 91.334 2.352 1.051 0.672 0.941 0.745 CB 1.700 103 residues pruned to eliminate duplicates Z: 102 96.912 2.349 1.202 0.673 0.941 0.693 CB 1.690 102 residues pruned to eliminate duplicates Z: 13 23.664 2.041 0.876 0.598 1.000 0.833 CB 1.624 13 residues pruned to eliminate duplicates Z: 110 91.388 2.346 1.071 0.638 0.945 0.651 CB 1.675 110 residues pruned to eliminate duplicates Z: 102 92.593 2.354 1.093 0.671 0.950 0.733 CB 1.681 102 residues pruned to eliminate duplicates Z: 102 91.213 2.337 1.079 0.656 0.970 0.693 CB 1.665 102 residues pruned to eliminate duplicates Z: 54 56.218 2.287 1.130 0.597 0.943 0.792 CB 1.531 54 residues pruned to eliminate duplicates Z: 115 91.111 2.338 1.073 0.630 0.921 0.684 CB 1.691 115 residues pruned to eliminate duplicates Z: 124 82.724 2.289 0.997 0.590 0.911 0.691 CB 1.645 124 residues pruned to eliminate duplicates Z: 115 91.748 2.332 1.082 0.647 0.939 0.675 CB 1.644 115 residues pruned to eliminate duplicates Z: 82 92.387 2.406 1.156 0.701 0.938 0.741 CA 1.756 82 residues pruned to eliminate duplicates Z: 56 52.538 2.221 1.082 0.591 0.945 0.691 CB 1.485 56 residues pruned to eliminate duplicates Z: 101 94.289 2.348 1.192 0.638 0.940 0.710 CB 1.713 105 residues pruned to eliminate duplicates Z: 19 40.915 2.152 1.322 0.754 0.944 0.611 CA 1.630 19 residues pruned to eliminate duplicates Z: 114 96.753 2.361 1.123 0.662 0.929 0.673 CB 1.683 114 residues pruned to eliminate duplicates Z: 107 88.204 2.324 1.158 0.642 0.915 0.594 CB 1.634 107 residues pruned to eliminate duplicates Z: 115 99.817 2.352 1.133 0.657 0.947 0.684 CB 1.700 111 residues pruned to eliminate duplicates Z: 15 47.779 2.395 1.247 0.943 0.929 0.786 CA 1.771 15 residues pruned to eliminate duplicates Z: 127 101.585 2.345 1.165 0.626 0.952 0.611 CB 1.663 128 residues pruned to eliminate duplicates Z: 15 55.676 2.370 1.493 0.945 1.000 0.786 CA 1.743 15 residues pruned to eliminate duplicates Z: 18 38.907 2.357 1.160 0.768 0.882 0.471 CB 1.657 18 residues pruned to eliminate duplicates Z: 101 97.988 2.368 1.196 0.658 0.950 0.650 CB 1.714 101 residues pruned to eliminate duplicates Z: 128 97.685 2.318 1.144 0.628 0.913 0.575 CB 1.692 128 residues pruned to eliminate duplicates Z: 40 39.448 2.200 1.121 0.580 0.846 0.462 CB 1.481 40 residues pruned to eliminate duplicates Z: 159 114.209 2.335 1.185 0.627 0.918 0.671 CB 1.722 159 residues pruned to eliminate duplicates Z: 52 61.419 2.317 1.228 0.620 0.922 0.706 CB 1.614 52 residues pruned to eliminate duplicates Z: 85 91.732 2.359 1.232 0.713 0.917 0.607 CB 1.710 85 residues pruned to eliminate duplicates Z: 53 56.779 2.292 1.159 0.606 0.942 0.615 CB 1.526 53 residues pruned to eliminate duplicates Z: 116 97.299 2.341 1.168 0.661 0.930 0.617 CB 1.655 116 residues pruned to eliminate duplicates Z: 102 95.142 2.343 1.174 0.661 0.960 0.604 CB 1.667 102 residues pruned to eliminate duplicates Z: 53 53.135 2.285 1.088 0.585 0.923 0.635 CB 1.542 53 residues pruned to eliminate duplicates Z: 114 97.825 2.341 1.201 0.661 0.929 0.575 CB 1.656 114 residues pruned to eliminate duplicates Z: 54 53.852 2.257 1.162 0.601 0.943 0.547 CB 1.459 54 residues pruned to eliminate duplicates Z: 128 94.075 2.321 1.120 0.622 0.929 0.575 CB 1.628 128 residues pruned to eliminate duplicates Z: 54 59.214 2.249 1.231 0.611 0.943 0.566 CB 1.547 54 residues pruned to eliminate duplicates Z: 55 57.829 2.249 1.230 0.614 0.944 0.519 CB 1.491 55 residues pruned to eliminate duplicates Z: 54 57.051 2.273 1.093 0.624 0.962 0.604 CB 1.524 54 residues pruned to eliminate duplicates Z: 78 72.659 2.349 1.227 0.582 0.948 0.584 CB 1.543 78 residues pruned to eliminate duplicates Z: 104 94.334 2.350 1.154 0.666 0.942 0.699 CB 1.672 104 residues pruned to eliminate duplicates Z: 52 56.696 2.315 1.088 0.633 0.922 0.745 CB 1.574 52 residues pruned to eliminate duplicates Z: 53 51.447 2.259 1.084 0.587 0.923 0.538 CB 1.510 53 residues pruned to eliminate duplicates Z: 71 68.216 2.311 1.127 0.605 0.929 0.600 CB 1.617 71 residues pruned to eliminate duplicates Z: 102 93.593 2.359 1.182 0.662 0.931 0.673 CB 1.673 102 residues pruned to eliminate duplicates Z: 110 89.330 2.314 1.172 0.636 0.917 0.514 CB 1.634 110 residues pruned to eliminate duplicates Z: 102 96.113 2.358 1.160 0.662 0.960 0.604 CB 1.682 102 residues pruned to eliminate duplicates Z: 112 92.661 2.362 1.068 0.653 0.928 0.667 CB 1.683 112 residues pruned to eliminate duplicates Z: 37 50.658 2.290 1.169 0.618 0.972 0.556 CB 1.564 37 residues pruned to eliminate duplicates Z: 9 13.585 1.830 0.698 0.850 1.000 0.500 CB 1.145 9 residues pruned to eliminate duplicates 228 residues left after pruning, divided into chains as follows: A: 228 CC for partial structure against native data = 42.14 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.712, Connect. = 0.777 for dens.mod. cycle 1 = 0.300, Contrast = 0.823, Connect. = 0.802 for dens.mod. cycle 2 = 0.300, Contrast = 0.997, Connect. = 0.825 for dens.mod. cycle 3 = 0.300, Contrast = 1.030, Connect. = 0.826 for dens.mod. cycle 4 = 0.300, Contrast = 1.056, Connect. = 0.828 for dens.mod. cycle 5 = 0.300, Contrast = 1.067, Connect. = 0.829 for dens.mod. cycle 6 = 0.300, Contrast = 1.077, Connect. = 0.831 for dens.mod. cycle 7 = 0.300, Contrast = 1.080, Connect. = 0.831 for dens.mod. cycle 8 TimeTaking 162.1