null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:42:24 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: ./2i8d-1.7-parrot-noncs/2i8d-1.7-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2i8d-1.7-parrot-noncs/2i8d-1.7-parrot-noncs.ins Phases from ./2i8d-1.7-parrot-noncs/2i8d-1.7-parrot-noncs.phi Native data from ./2i8d-1.7-parrot-noncs/2i8d-1.7-parrot-noncs.hkl Listing output to ./2i8d-1.7-parrot-noncs/2i8d-1.7-parrot-noncs.lst Phases output to ./2i8d-1.7-parrot-noncs/2i8d-1.7-parrot-noncs.phs Poly-Ala trace output to ./2i8d-1.7-parrot-noncs/2i8d-1.7-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 26455 Reflections read from file ./2i8d-1.7-parrot-noncs/2i8d-1.7-parrot-noncs.phi 26455 Reflections read from file ./2i8d-1.7-parrot-noncs/2i8d-1.7-parrot-noncs.hkl 26455 Unique data, highest resolution = 1.852 Angstroms Anisotropic scaling: intensities multiplied by 0.000344h^2 +0.000009k^2 -0.000074l^2 +0.000000kl +0.000000hl +0.000000hk 50 Reflections with d > 2.052 and 0 in range 2.052 > d > 1.852 added Density sharpening factor set to 0.97 Fourier grid = 128 x 128 x 38 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.746 = 0.300, Contrast = 0.184, Connect. = 0.548 for dens.mod. cycle 1 = 0.300, Contrast = 0.402, Connect. = 0.633 for dens.mod. cycle 2 = 0.300, Contrast = 0.617, Connect. = 0.736 for dens.mod. cycle 3 = 0.300, Contrast = 0.680, Connect. = 0.762 for dens.mod. cycle 4 = 0.300, Contrast = 0.701, Connect. = 0.774 for dens.mod. cycle 5 = 0.300, Contrast = 0.710, Connect. = 0.780 for dens.mod. cycle 6 = 0.300, Contrast = 0.714, Connect. = 0.784 for dens.mod. cycle 7 = 0.300, Contrast = 0.717, Connect. = 0.786 for dens.mod. cycle 8 = 0.300, Contrast = 0.717, Connect. = 0.788 for dens.mod. cycle 9 = 0.300, Contrast = 0.717, Connect. = 0.789 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1442 peaks > 0.5 sigma used to seed fragment search Space for about 333 unique residues taking solvent into account 293 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 24.084 1.994 0.743 0.797 1.000 0.733 CB 1.380 B: 18 26.846 1.870 0.956 0.812 0.941 0.588 CA 1.442 17 residues pruned to eliminate duplicates C: 18 43.841 2.242 1.101 0.883 1.000 0.882 CB 1.633 D: 16 24.570 2.093 0.716 0.854 0.933 0.800 CB 1.397 E: 19 24.306 1.946 0.808 0.764 0.889 0.667 CB 1.450 19 residues pruned to eliminate duplicates F: 19 50.401 2.201 1.460 0.876 1.000 0.722 CB 1.594 18 residues pruned to eliminate duplicates G: 18 47.648 2.246 1.287 0.876 1.000 0.647 CB 1.636 18 residues pruned to eliminate duplicates H: 17 39.339 2.098 1.279 0.931 0.938 0.812 CB 1.533 I: 18 42.082 2.240 1.148 0.857 1.000 0.824 CB 1.564 18 residues pruned to eliminate duplicates J: 19 45.911 2.147 1.360 0.854 1.000 0.778 CB 1.578 20 residues pruned to eliminate duplicates K: 20 42.470 2.145 1.290 0.829 0.947 0.632 CB 1.576 20 residues pruned to eliminate duplicates L: 16 25.563 2.066 0.677 0.810 0.933 0.733 CA 1.558 17 residues pruned to eliminate duplicates M: 16 37.835 2.114 1.095 0.820 1.000 0.733 CB 1.671 16 residues pruned to eliminate duplicates N: 17 29.733 2.068 0.902 0.817 0.938 0.562 CB 1.531 16 residues pruned to eliminate duplicates O: 18 45.510 2.257 1.288 0.914 0.941 0.824 CB 1.607 18 residues pruned to eliminate duplicates P: 38 29.745 1.916 0.843 0.623 0.973 0.622 CB 1.267 Q: 20 44.159 2.159 1.257 0.873 1.000 0.842 CB 1.513 R: 20 39.533 2.132 1.149 0.873 1.000 0.789 CB 1.442 20 residues pruned to eliminate duplicates S: 38 39.575 2.097 0.897 0.618 1.000 0.703 CB 1.464 20 residues pruned to eliminate duplicates T: 16 46.554 2.192 1.398 0.958 1.000 0.933 CB 1.569 17 residues pruned to eliminate duplicates U: 15 27.472 2.169 0.590 0.834 1.000 0.643 CB 1.596 15 residues pruned to eliminate duplicates V: 49 35.125 1.883 0.938 0.615 1.000 0.729 CB 1.246 38 residues pruned to eliminate duplicates W: 12 14.964 1.759 0.598 0.825 1.000 0.818 CA 1.211 12 residues pruned to eliminate duplicates X: 62 51.872 2.120 1.011 0.630 0.951 0.672 CB 1.451 34 residues pruned to eliminate duplicates Y: 18 44.094 2.238 1.179 0.910 1.000 0.765 CB 1.555 18 residues pruned to eliminate duplicates Z: 18 40.890 2.239 1.173 0.861 1.000 0.824 CB 1.497 18 residues pruned to eliminate duplicates Z: 21 45.799 2.144 1.312 0.848 1.000 0.650 CB 1.532 16 residues pruned to eliminate duplicates Z: 18 42.985 2.229 1.087 0.889 1.000 0.941 CB 1.614 24 residues pruned to eliminate duplicates Z: 9 17.756 2.150 0.466 0.910 1.000 0.875 CB 1.412 Z: 20 48.046 2.145 1.442 0.897 0.947 0.684 CB 1.589 19 residues pruned to eliminate duplicates Z: 20 34.087 2.109 1.071 0.818 0.947 0.684 CB 1.434 20 residues pruned to eliminate duplicates Z: 18 27.937 2.038 0.920 0.831 0.882 0.706 CA 1.475 17 residues pruned to eliminate duplicates Z: 20 39.619 2.161 1.167 0.844 1.000 0.632 CB 1.444 20 residues pruned to eliminate duplicates Z: 18 26.921 1.972 0.842 0.810 1.000 0.824 CA 1.372 18 residues pruned to eliminate duplicates Z: 67 52.750 2.176 1.030 0.603 0.939 0.636 CB 1.418 56 residues pruned to eliminate duplicates Z: 62 55.497 2.137 0.978 0.640 0.967 0.721 CB 1.525 62 residues pruned to eliminate duplicates Z: 10 17.702 2.037 0.632 0.900 1.000 0.667 CA 1.269 9 residues pruned to eliminate duplicates Z: 19 45.727 2.088 1.401 0.943 1.000 0.833 CA 1.490 19 residues pruned to eliminate duplicates Z: 17 45.233 2.190 1.372 0.921 1.000 0.875 CB 1.532 17 residues pruned to eliminate duplicates Z: 67 53.425 2.099 0.975 0.600 0.939 0.591 CB 1.535 67 residues pruned to eliminate duplicates Z: 19 43.752 2.197 1.184 0.848 1.000 0.722 CB 1.594 19 residues pruned to eliminate duplicates Z: 8 16.679 2.127 0.677 0.889 1.000 0.857 CB 1.273 8 residues pruned to eliminate duplicates Z: 21 36.435 2.020 1.266 0.827 0.950 0.750 CB 1.412 21 residues pruned to eliminate duplicates Z: 9 14.463 1.989 0.423 0.809 0.875 0.875 CB 1.576 9 residues pruned to eliminate duplicates Z: 18 30.260 1.860 0.993 0.955 1.000 0.882 CB 1.361 18 residues pruned to eliminate duplicates Z: 20 40.245 2.169 1.171 0.865 0.947 0.842 CA 1.516 20 residues pruned to eliminate duplicates Z: 63 56.758 2.172 1.186 0.605 0.968 0.677 CB 1.419 67 residues pruned to eliminate duplicates Z: 36 38.957 2.107 1.049 0.573 0.971 0.714 CB 1.463 36 residues pruned to eliminate duplicates Z: 7 17.630 2.147 0.776 0.895 1.000 0.667 CB 1.353 7 residues pruned to eliminate duplicates Z: 18 44.630 2.111 1.418 0.933 1.000 0.706 CB 1.480 18 residues pruned to eliminate duplicates Z: 19 42.862 2.205 1.303 0.852 0.944 0.778 CB 1.557 19 residues pruned to eliminate duplicates Z: 19 41.092 2.212 1.134 0.845 1.000 0.778 CB 1.526 19 residues pruned to eliminate duplicates Z: 15 32.519 2.138 0.892 0.848 1.000 0.786 CA 1.593 15 residues pruned to eliminate duplicates Z: 17 47.584 2.182 1.522 0.956 1.000 0.938 CB 1.485 17 residues pruned to eliminate duplicates Z: 21 36.969 2.123 0.914 0.848 1.000 0.850 CB 1.509 21 residues pruned to eliminate duplicates Z: 16 33.645 2.027 0.924 0.828 1.000 0.667 CB 1.677 16 residues pruned to eliminate duplicates Z: 37 39.553 2.049 1.003 0.610 0.944 0.722 CB 1.533 37 residues pruned to eliminate duplicates Z: 17 41.560 2.203 1.132 0.950 1.000 1.000 CB 1.525 17 residues pruned to eliminate duplicates Z: 42 31.934 2.022 1.133 0.497 0.878 0.634 CB 1.320 42 residues pruned to eliminate duplicates Z: 19 43.604 2.180 1.344 0.855 0.944 0.778 CB 1.572 19 residues pruned to eliminate duplicates Z: 67 48.802 2.116 0.937 0.596 0.924 0.758 CB 1.447 67 residues pruned to eliminate duplicates Z: 17 43.754 2.274 1.457 0.919 0.938 0.688 CB 1.472 17 residues pruned to eliminate duplicates Z: 16 27.180 1.939 0.921 0.859 0.933 0.667 CA 1.485 16 residues pruned to eliminate duplicates Z: 12 19.485 2.040 0.934 0.557 1.000 0.636 CB 1.409 12 residues pruned to eliminate duplicates Z: 16 29.868 2.059 0.929 0.773 0.933 0.733 CA 1.635 16 residues pruned to eliminate duplicates Z: 7 6.799 1.803 0.917 0.449 0.667 0.333 N 1.270 7 residues pruned to eliminate duplicates Z: 42 37.423 2.118 1.051 0.558 0.927 0.634 CB 1.373 42 residues pruned to eliminate duplicates Z: 37 40.639 2.081 1.118 0.612 0.972 0.750 CB 1.422 31 residues pruned to eliminate duplicates Z: 18 35.851 2.126 0.991 0.924 1.000 0.882 CB 1.443 18 residues pruned to eliminate duplicates Z: 19 34.687 2.151 0.940 0.816 1.000 0.778 CA 1.489 19 residues pruned to eliminate duplicates Z: 20 40.831 2.165 1.096 0.851 1.000 0.579 CB 1.528 20 residues pruned to eliminate duplicates Z: 9 18.490 2.066 0.915 0.714 1.000 0.875 CB 1.362 9 residues pruned to eliminate duplicates Z: 110 62.686 2.096 1.084 0.546 0.927 0.633 CB 1.418 84 residues pruned to eliminate duplicates Z: 21 34.185 2.088 1.000 0.800 1.000 0.650 CB 1.408 21 residues pruned to eliminate duplicates Z: 37 34.453 2.050 1.025 0.535 0.889 0.778 CB 1.503 37 residues pruned to eliminate duplicates Z: 17 20.828 1.914 0.884 0.735 0.750 0.500 CB 1.559 17 residues pruned to eliminate duplicates Z: 6 4.172 1.695 0.658 0.293 0.800 0.400 CB 1.047 6 residues pruned to eliminate duplicates Z: 59 50.830 2.118 1.095 0.582 0.948 0.552 CB 1.465 62 residues pruned to eliminate duplicates Z: 20 37.192 2.119 1.101 0.802 1.000 0.789 CA 1.473 20 residues pruned to eliminate duplicates Z: 16 26.087 2.089 0.723 0.857 0.933 0.733 CA 1.477 16 residues pruned to eliminate duplicates Z: 17 30.321 1.917 1.188 0.896 0.938 0.688 CB 1.381 17 residues pruned to eliminate duplicates Z: 14 33.616 2.234 1.199 0.774 0.923 0.615 CB 1.613 15 residues pruned to eliminate duplicates Z: 17 31.932 1.965 0.989 0.818 1.000 0.750 CA 1.550 17 residues pruned to eliminate duplicates Z: 18 37.474 2.222 0.869 0.872 1.000 0.824 CB 1.595 18 residues pruned to eliminate duplicates Z: 40 42.462 2.142 1.057 0.625 0.897 0.744 CB 1.528 41 residues pruned to eliminate duplicates Z: 31 23.800 1.794 0.887 0.696 0.967 0.633 CB 1.110 31 residues pruned to eliminate duplicates Z: 17 16.368 1.895 1.048 0.564 0.812 0.750 CB 1.220 47 residues pruned to eliminate duplicates Z: 45 45.322 2.043 1.042 0.654 1.000 0.659 CB 1.420 45 residues pruned to eliminate duplicates Z: 45 35.432 2.089 1.014 0.564 0.886 0.614 CB 1.346 45 residues pruned to eliminate duplicates Z: 19 43.689 2.230 1.339 0.825 1.000 0.722 CB 1.490 Z: 36 31.670 2.039 0.896 0.568 0.886 0.714 CB 1.464 36 residues pruned to eliminate duplicates Z: 18 50.064 2.230 1.484 0.872 1.000 0.706 CB 1.597 18 residues pruned to eliminate duplicates Z: 18 29.166 1.905 1.009 0.889 1.000 0.647 CB 1.331 19 residues pruned to eliminate duplicates Z: 11 17.528 1.991 0.922 0.733 0.900 0.700 CB 1.306 11 residues pruned to eliminate duplicates Z: 12 14.243 2.114 0.646 0.485 1.000 0.545 CB 1.253 12 residues pruned to eliminate duplicates Z: 61 40.421 2.047 0.960 0.579 0.850 0.633 CB 1.419 61 residues pruned to eliminate duplicates Z: 8 11.147 2.022 0.988 0.389 0.857 0.714 CB 1.375 8 residues pruned to eliminate duplicates Z: 12 4.248 1.470 0.748 0.305 0.818 0.364 CB 0.757 12 residues pruned to eliminate duplicates Z: 17 53.720 2.217 1.631 0.962 1.000 0.875 CB 1.574 17 residues pruned to eliminate duplicates Z: 57 44.371 2.107 1.023 0.564 0.929 0.679 CB 1.408 57 residues pruned to eliminate duplicates Z: 62 47.524 2.131 0.992 0.631 0.918 0.656 CB 1.380 62 residues pruned to eliminate duplicates Z: 20 36.520 2.138 1.102 0.846 0.947 0.737 CB 1.462 20 residues pruned to eliminate duplicates Z: 41 37.428 2.084 1.062 0.569 0.900 0.650 CB 1.432 41 residues pruned to eliminate duplicates Z: 17 33.131 1.936 1.044 0.960 1.000 1.000 CB 1.434 17 residues pruned to eliminate duplicates Z: 44 53.699 2.141 1.279 0.682 0.977 0.791 CB 1.454 44 residues pruned to eliminate duplicates Z: 20 33.107 2.131 0.870 0.834 1.000 0.684 CB 1.429 20 residues pruned to eliminate duplicates Z: 8 20.401 2.205 0.804 0.880 1.000 1.000 CB 1.404 9 residues pruned to eliminate duplicates Z: 17 31.165 2.076 0.859 0.834 1.000 0.812 CA 1.513 17 residues pruned to eliminate duplicates Z: 17 29.736 1.921 0.934 0.949 1.000 0.875 CB 1.381 17 residues pruned to eliminate duplicates Z: 17 28.329 2.029 0.828 0.876 0.938 0.812 CB 1.481 17 residues pruned to eliminate duplicates Z: 40 27.811 1.917 0.903 0.606 0.923 0.436 CB 1.196 40 residues pruned to eliminate duplicates Z: 32 33.013 2.143 1.029 0.650 0.903 0.548 CB 1.313 32 residues pruned to eliminate duplicates Z: 22 16.351 1.959 0.737 0.390 0.857 0.571 CB 1.376 22 residues pruned to eliminate duplicates Z: 19 42.264 2.232 1.167 0.826 1.000 0.778 CB 1.553 19 residues pruned to eliminate duplicates Z: 17 25.585 1.822 0.875 0.929 1.000 0.875 CB 1.310 17 residues pruned to eliminate duplicates Z: 8 3.619 1.553 0.193 0.400 0.857 0.571 N 0.957 Z: 60 46.099 2.096 0.884 0.629 0.898 0.729 CB 1.499 60 residues pruned to eliminate duplicates Z: 84 46.810 2.039 0.835 0.534 0.916 0.639 CB 1.451 84 residues pruned to eliminate duplicates Z: 19 25.901 1.809 0.798 0.942 1.000 0.889 CB 1.302 19 residues pruned to eliminate duplicates Z: 19 43.565 2.050 1.575 0.865 1.000 0.778 CB 1.425 19 residues pruned to eliminate duplicates Z: 35 36.750 2.142 0.900 0.592 0.941 0.735 CB 1.507 35 residues pruned to eliminate duplicates Z: 62 55.575 2.140 1.043 0.651 0.951 0.721 CB 1.487 62 residues pruned to eliminate duplicates Z: 20 40.108 2.170 1.192 0.839 0.947 0.789 CB 1.525 19 residues pruned to eliminate duplicates Z: 65 41.411 2.042 0.981 0.558 0.891 0.641 CB 1.359 65 residues pruned to eliminate duplicates Z: 34 34.988 2.117 1.008 0.648 0.879 0.697 CB 1.420 34 residues pruned to eliminate duplicates Z: 27 27.836 1.895 0.942 0.736 0.962 0.577 CB 1.248 27 residues pruned to eliminate duplicates Z: 59 51.520 2.099 1.047 0.646 0.914 0.655 CB 1.504 59 residues pruned to eliminate duplicates Z: 6 2.083 1.401 -0.036 0.371 0.800 0.600 CB 0.990 Z: 108 54.248 1.974 0.980 0.579 0.935 0.673 CB 1.330 176 residues pruned to eliminate duplicates Z: 44 33.223 1.909 1.035 0.611 0.930 0.512 CB 1.262 Z: 55 50.792 2.126 1.069 0.645 0.926 0.556 CB 1.483 55 residues pruned to eliminate duplicates Z: 17 24.470 2.074 1.234 0.869 0.812 0.562 CB 1.186 Z: 37 29.256 2.021 0.676 0.544 0.861 0.556 CB 1.601 37 residues pruned to eliminate duplicates Z: 47 33.814 1.939 0.921 0.631 0.957 0.630 CB 1.238 44 residues pruned to eliminate duplicates Z: 50 44.737 2.098 1.126 0.586 0.918 0.633 CB 1.437 50 residues pruned to eliminate duplicates Z: 87 49.934 2.074 0.930 0.526 0.930 0.570 CB 1.409 87 residues pruned to eliminate duplicates Z: 43 45.305 2.116 1.104 0.677 0.952 0.643 CB 1.400 43 residues pruned to eliminate duplicates Z: 21 37.619 2.046 1.061 0.862 1.000 0.900 CB 1.464 17 residues pruned to eliminate duplicates Z: 19 29.100 1.829 0.946 0.942 1.000 0.889 CB 1.336 19 residues pruned to eliminate duplicates Z: 15 29.018 2.155 0.580 0.857 1.000 0.857 CB 1.679 15 residues pruned to eliminate duplicates Z: 90 59.239 2.108 1.045 0.606 0.955 0.640 CB 1.379 90 residues pruned to eliminate duplicates Z: 59 50.080 2.103 1.055 0.609 0.948 0.690 CB 1.446 59 residues pruned to eliminate duplicates Z: 22 33.157 2.049 1.077 0.837 0.952 0.571 CB 1.335 22 residues pruned to eliminate duplicates Z: 6 5.396 1.672 0.794 0.504 0.800 0.400 CB 1.002 6 residues pruned to eliminate duplicates Z: 21 28.535 2.140 0.932 0.612 0.950 0.650 CB 1.461 21 residues pruned to eliminate duplicates Z: 17 31.195 2.038 0.827 0.831 0.938 0.812 CA 1.679 17 residues pruned to eliminate duplicates Z: 16 29.665 2.099 0.717 0.834 1.000 0.800 CA 1.593 16 residues pruned to eliminate duplicates Z: 42 43.166 2.077 0.955 0.683 0.927 0.707 CB 1.514 42 residues pruned to eliminate duplicates Z: 31 36.578 2.018 1.328 0.750 0.900 0.667 CB 1.264 31 residues pruned to eliminate duplicates Z: 66 46.144 2.103 0.989 0.586 0.938 0.615 CB 1.344 66 residues pruned to eliminate duplicates Z: 16 45.714 2.269 1.489 0.951 1.000 0.733 CB 1.440 20 residues pruned to eliminate duplicates Z: 19 20.396 1.748 0.643 0.873 0.944 0.889 CA 1.291 19 residues pruned to eliminate duplicates Z: 6 4.370 1.543 0.463 0.674 0.800 0.600 N 0.922 6 residues pruned to eliminate duplicates Z: 15 18.987 2.021 0.847 0.560 0.929 0.786 CA 1.381 15 residues pruned to eliminate duplicates Z: 18 26.824 1.846 0.920 0.897 1.000 0.706 CB 1.313 18 residues pruned to eliminate duplicates Z: 16 26.539 2.080 0.773 0.854 0.933 0.733 CA 1.471 16 residues pruned to eliminate duplicates Z: 28 26.073 2.040 0.733 0.620 0.889 0.741 CB 1.426 28 residues pruned to eliminate duplicates Z: 47 31.521 1.911 0.933 0.594 0.935 0.587 CB 1.230 47 residues pruned to eliminate duplicates Z: 41 33.084 2.101 0.827 0.566 0.925 0.725 CB 1.381 41 residues pruned to eliminate duplicates Z: 7 8.116 1.646 0.810 0.748 1.000 0.500 CA 0.891 7 residues pruned to eliminate duplicates Z: 7 4.853 1.697 0.549 0.466 0.667 0.667 CA 1.170 7 residues pruned to eliminate duplicates Z: 21 37.623 2.111 1.020 0.822 1.000 0.700 CB 1.492 17 residues pruned to eliminate duplicates Z: 37 39.013 2.093 1.158 0.560 0.917 0.667 CB 1.482 58 residues pruned to eliminate duplicates Z: 18 39.459 2.074 1.290 0.911 1.000 0.765 CB 1.428 18 residues pruned to eliminate duplicates Z: 31 37.600 2.068 1.040 0.672 0.967 0.700 CB 1.437 31 residues pruned to eliminate duplicates Z: 20 41.021 2.137 1.144 0.908 1.000 0.895 CB 1.459 Z: 17 21.128 1.841 0.647 0.918 0.938 0.750 CB 1.310 17 residues pruned to eliminate duplicates Z: 11 14.849 1.939 0.869 0.723 0.900 0.700 CB 1.177 11 residues pruned to eliminate duplicates Z: 25 22.593 2.007 0.845 0.450 0.917 0.458 CB 1.430 25 residues pruned to eliminate duplicates Z: 17 47.553 2.235 1.628 0.898 0.938 0.500 CB 1.544 17 residues pruned to eliminate duplicates Z: 16 27.118 2.092 0.746 0.789 0.933 0.800 CA 1.593 16 residues pruned to eliminate duplicates Z: 19 39.193 2.208 1.349 0.820 1.000 0.722 CB 1.349 19 residues pruned to eliminate duplicates Z: 18 29.671 2.156 0.973 0.812 0.882 0.765 CB 1.461 18 residues pruned to eliminate duplicates Z: 10 12.678 2.008 0.409 0.842 0.889 0.778 CB 1.252 10 residues pruned to eliminate duplicates Z: 12 9.443 1.882 0.250 0.392 1.000 0.455 CB 1.357 11 residues pruned to eliminate duplicates Z: 38 32.898 1.987 1.048 0.575 0.919 0.676 CB 1.345 32 residues pruned to eliminate duplicates Z: 8 5.941 1.533 0.883 0.399 0.714 0.286 CB 1.211 Z: 8 15.766 2.084 0.897 0.817 0.857 0.429 CB 1.335 8 residues pruned to eliminate duplicates Z: 6 8.639 1.722 0.235 0.751 1.000 0.600 CB 1.451 Z: 8 14.238 1.880 1.018 0.614 0.857 0.714 CB 1.486 8 residues pruned to eliminate duplicates Z: 17 29.316 1.942 0.898 0.959 1.000 0.938 CB 1.363 17 residues pruned to eliminate duplicates Z: 12 23.730 1.891 0.992 0.769 0.909 0.727 O 1.646 12 residues pruned to eliminate duplicates Z: 38 42.363 2.046 1.194 0.592 0.919 0.757 CB 1.546 38 residues pruned to eliminate duplicates Z: 17 44.566 2.221 1.373 0.945 1.000 0.562 CB 1.464 18 residues pruned to eliminate duplicates Z: 7 9.825 1.953 0.742 0.541 0.833 0.667 N 1.359 7 residues pruned to eliminate duplicates Z: 18 29.636 1.860 1.025 0.962 1.000 0.529 CB 1.305 18 residues pruned to eliminate duplicates Z: 40 28.370 1.900 0.949 0.592 0.923 0.564 CB 1.217 40 residues pruned to eliminate duplicates Z: 16 21.396 1.859 0.745 0.909 0.933 0.733 CB 1.295 16 residues pruned to eliminate duplicates Z: 17 31.574 1.917 1.094 0.952 1.000 0.875 CB 1.354 17 residues pruned to eliminate duplicates Z: 40 42.388 2.138 0.965 0.599 1.000 0.692 CB 1.471 40 residues pruned to eliminate duplicates Z: 7 8.349 1.451 1.180 0.764 1.000 0.833 CA 0.853 7 residues pruned to eliminate duplicates Z: 9 19.722 2.134 0.662 0.902 1.000 0.875 CB 1.402 9 residues pruned to eliminate duplicates Z: 10 18.555 1.967 0.741 0.825 1.000 0.556 CB 1.363 10 residues pruned to eliminate duplicates Z: 6 4.482 1.776 -0.073 0.473 1.000 0.600 CB 1.251 Z: 18 40.300 2.188 1.138 0.893 1.000 0.706 CB 1.500 18 residues pruned to eliminate duplicates Z: 8 19.128 2.124 0.770 0.879 1.000 0.857 CA 1.394 8 residues pruned to eliminate duplicates Z: 31 20.219 1.945 0.842 0.494 0.800 0.633 CB 1.296 31 residues pruned to eliminate duplicates Z: 41 45.508 2.125 1.095 0.623 0.975 0.775 CB 1.477 66 residues pruned to eliminate duplicates Z: 18 23.612 1.845 0.741 0.940 1.000 0.941 CB 1.238 18 residues pruned to eliminate duplicates Z: 47 32.051 1.952 0.809 0.598 0.978 0.696 CB 1.246 47 residues pruned to eliminate duplicates Z: 53 39.699 2.084 0.940 0.539 0.942 0.500 CB 1.391 53 residues pruned to eliminate duplicates Z: 18 38.892 2.140 1.132 0.942 1.000 0.765 CB 1.434 18 residues pruned to eliminate duplicates Z: 12 17.837 2.035 0.869 0.642 0.909 0.727 CB 1.361 12 residues pruned to eliminate duplicates Z: 19 36.588 2.118 0.947 0.862 1.000 0.889 CB 1.536 19 residues pruned to eliminate duplicates Z: 19 25.246 1.783 0.859 0.921 1.000 0.833 CB 1.263 19 residues pruned to eliminate duplicates Z: 119 66.600 2.121 1.052 0.608 0.932 0.610 CB 1.364 119 residues pruned to eliminate duplicates Z: 25 22.913 2.092 0.742 0.422 0.917 0.583 CB 1.519 25 residues pruned to eliminate duplicates Z: 40 28.047 1.881 0.912 0.619 0.949 0.590 CB 1.176 40 residues pruned to eliminate duplicates Z: 8 15.337 2.046 0.693 0.762 1.000 0.714 CB 1.326 8 residues pruned to eliminate duplicates Z: 28 38.785 2.142 1.139 0.621 0.963 0.704 CB 1.510 Z: 8 16.978 1.906 0.719 0.888 1.000 0.857 CA 1.410 8 residues pruned to eliminate duplicates Z: 23 26.208 2.077 0.889 0.572 0.955 0.636 CB 1.392 23 residues pruned to eliminate duplicates Z: 57 57.107 2.162 1.078 0.698 0.946 0.750 CB 1.499 57 residues pruned to eliminate duplicates Z: 8 4.628 1.457 0.336 0.565 0.857 0.571 CB 0.984 Z: 10 11.842 2.006 0.413 0.754 0.778 0.667 CA 1.428 10 residues pruned to eliminate duplicates Z: 18 16.634 1.959 0.559 0.461 0.941 0.647 CA 1.461 18 residues pruned to eliminate duplicates Z: 8 19.457 2.093 0.959 0.889 1.000 0.571 CB 1.291 8 residues pruned to eliminate duplicates Z: 6 3.396 1.411 -0.018 0.829 1.000 0.800 CB 0.825 Z: 7 8.945 1.838 1.213 0.307 0.833 0.833 CA 1.335 7 residues pruned to eliminate duplicates Z: 9 6.776 1.675 0.162 0.684 0.875 0.625 CA 1.188 9 residues pruned to eliminate duplicates Z: 19 44.180 2.201 1.302 0.919 0.944 0.778 CA 1.534 25 residues pruned to eliminate duplicates Z: 32 34.124 2.113 0.973 0.565 1.000 0.742 CB 1.380 33 residues pruned to eliminate duplicates Z: 81 57.229 2.124 1.047 0.597 0.950 0.675 CB 1.412 73 residues pruned to eliminate duplicates 9 1.777 1.344 0.014 0.207 0.625 0.500 CB 1.044 ? Z: 17 20.177 2.094 0.871 0.608 0.938 0.812 CB 1.239 17 residues pruned to eliminate duplicates Z: 18 47.981 2.240 1.234 0.924 1.000 0.941 CB 1.633 214 residues left after pruning, divided into chains as follows: A: 47 B: 6 C: 59 D: 55 E: 29 F: 18 CC for partial structure against native data = 38.32 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.456, Connect. = 0.717 for dens.mod. cycle 1 = 0.300, Contrast = 0.539, Connect. = 0.754 for dens.mod. cycle 2 = 0.300, Contrast = 0.636, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.651, Connect. = 0.785 for dens.mod. cycle 4 = 0.300, Contrast = 0.664, Connect. = 0.787 for dens.mod. cycle 5 = 0.300, Contrast = 0.672, Connect. = 0.789 for dens.mod. cycle 6 = 0.300, Contrast = 0.678, Connect. = 0.791 for dens.mod. cycle 7 = 0.300, Contrast = 0.683, Connect. = 0.792 for dens.mod. cycle 8 = 0.300, Contrast = 0.685, Connect. = 0.793 for dens.mod. cycle 9 = 0.300, Contrast = 0.687, Connect. = 0.793 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1428 peaks > 0.5 sigma used to seed fragment search Space for about 333 unique residues taking solvent into account 289 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 42.642 2.219 1.115 0.815 1.000 0.789 CB 1.585 B: 18 22.761 2.044 0.661 0.840 0.941 0.529 CB 1.290 C: 15 42.086 2.244 1.005 0.872 1.000 0.500 CA 1.822 D: 16 21.890 2.100 0.811 0.857 0.867 0.600 CB 1.264 16 residues pruned to eliminate duplicates E: 20 52.640 2.250 1.352 0.873 1.000 0.737 CA 1.662 F: 17 26.509 2.102 0.726 0.808 0.938 0.750 CB 1.490 17 residues pruned to eliminate duplicates G: 18 53.087 2.362 1.333 0.908 1.000 0.765 CB 1.659 18 residues pruned to eliminate duplicates H: 17 32.755 2.080 0.836 0.840 1.000 0.750 CA 1.600 17 residues pruned to eliminate duplicates I: 19 50.393 2.315 1.227 0.889 1.000 0.778 CB 1.658 19 residues pruned to eliminate duplicates J: 18 45.445 2.244 1.330 0.896 0.941 0.941 CB 1.605 K: 19 34.054 2.312 0.665 0.813 1.000 0.833 CB 1.589 19 residues pruned to eliminate duplicates L: 44 46.912 2.240 0.937 0.614 0.953 0.721 CB 1.552 27 residues pruned to eliminate duplicates M: 18 52.358 2.370 1.226 0.923 1.000 0.824 CB 1.691 19 residues pruned to eliminate duplicates N: 19 46.574 2.316 1.156 0.899 0.944 0.778 CA 1.664 19 residues pruned to eliminate duplicates O: 19 36.708 2.330 0.853 0.854 0.944 0.833 CB 1.568 19 residues pruned to eliminate duplicates P: 51 32.376 2.004 0.774 0.553 0.920 0.640 CB 1.329 Q: 10 18.014 2.198 0.571 0.827 0.889 0.889 CB 1.474 R: 16 40.566 2.139 1.059 0.848 1.000 0.733 CA 1.764 15 residues pruned to eliminate duplicates S: 20 51.257 2.279 1.229 0.888 1.000 0.789 CA 1.668 19 residues pruned to eliminate duplicates T: 19 54.899 2.348 1.403 0.920 0.944 0.778 CB 1.710 20 residues pruned to eliminate duplicates U: 17 34.625 2.067 1.055 0.827 0.938 0.562 CA 1.637 17 residues pruned to eliminate duplicates V: 20 35.749 2.203 0.993 0.796 0.947 0.579 CB 1.521 20 residues pruned to eliminate duplicates W: 19 53.433 2.337 1.278 0.892 1.000 0.833 CA 1.698 19 residues pruned to eliminate duplicates X: 18 50.250 2.389 1.160 0.898 1.000 0.824 CB 1.690 18 residues pruned to eliminate duplicates Y: 17 31.446 2.040 0.829 0.822 0.938 0.812 CA 1.700 17 residues pruned to eliminate duplicates Z: 18 53.042 2.395 1.185 0.906 1.000 0.941 CA 1.749 18 residues pruned to eliminate duplicates Z: 19 48.332 2.332 1.132 0.866 1.000 0.833 CB 1.677 18 residues pruned to eliminate duplicates Z: 17 31.359 2.068 0.806 0.824 1.000 0.562 CA 1.586 17 residues pruned to eliminate duplicates Z: 20 39.523 2.248 1.150 0.856 0.895 0.632 CB 1.546 20 residues pruned to eliminate duplicates Z: 17 25.069 2.097 0.839 0.848 0.938 0.812 CB 1.286 17 residues pruned to eliminate duplicates Z: 11 16.358 2.012 0.670 0.728 0.900 0.600 CA 1.394 10 residues pruned to eliminate duplicates Z: 20 44.419 2.251 1.143 0.853 1.000 0.842 CB 1.561 20 residues pruned to eliminate duplicates Z: 18 45.401 2.362 1.180 0.890 0.941 0.824 CB 1.635 19 residues pruned to eliminate duplicates Z: 49 36.622 2.015 0.777 0.594 0.979 0.583 CB 1.378 51 residues pruned to eliminate duplicates Z: 18 47.843 2.262 1.324 0.899 0.941 0.941 CA 1.677 18 residues pruned to eliminate duplicates Z: 18 46.612 2.259 1.283 0.916 0.941 0.882 CB 1.645 18 residues pruned to eliminate duplicates Z: 18 44.717 2.190 1.107 0.943 1.000 1.000 CB 1.629 18 residues pruned to eliminate duplicates Z: 62 52.986 2.150 0.968 0.650 0.934 0.623 CB 1.492 35 residues pruned to eliminate duplicates Z: 19 19.705 1.952 0.703 0.781 0.944 0.722 CB 1.155 19 residues pruned to eliminate duplicates Z: 19 32.827 1.916 0.880 0.957 1.000 0.944 CA 1.475 19 residues pruned to eliminate duplicates Z: 63 55.480 2.136 1.029 0.647 0.935 0.661 CB 1.515 62 residues pruned to eliminate duplicates Z: 11 8.998 1.853 1.006 0.351 0.700 0.400 CB 1.286 11 residues pruned to eliminate duplicates Z: 18 21.838 2.013 0.590 0.783 0.882 0.529 CB 1.462 18 residues pruned to eliminate duplicates Z: 20 38.559 2.240 0.813 0.864 1.000 0.842 CA 1.596 26 residues pruned to eliminate duplicates Z: 37 33.843 2.213 0.770 0.552 0.889 0.722 CB 1.541 37 residues pruned to eliminate duplicates Z: 27 30.532 2.056 0.794 0.585 0.962 0.577 CB 1.556 27 residues pruned to eliminate duplicates Z: 17 33.582 1.992 0.899 0.949 1.000 1.000 CA 1.532 17 residues pruned to eliminate duplicates Z: 20 40.456 2.251 1.020 0.851 0.947 0.579 CB 1.594 20 residues pruned to eliminate duplicates Z: 17 48.509 2.307 1.159 0.954 1.000 0.938 CB 1.675 17 residues pruned to eliminate duplicates Z: 19 33.951 2.269 0.867 0.827 1.000 0.611 CB 1.423 19 residues pruned to eliminate duplicates Z: 19 41.328 2.316 1.017 0.856 1.000 0.778 CB 1.538 19 residues pruned to eliminate duplicates Z: 18 32.759 1.978 0.805 0.949 1.000 0.941 CA 1.535 18 residues pruned to eliminate duplicates Z: 18 24.141 2.034 0.694 0.815 0.882 0.588 CB 1.465 18 residues pruned to eliminate duplicates Z: 17 35.437 1.999 0.976 0.958 1.000 0.812 CA 1.538 17 residues pruned to eliminate duplicates Z: 17 52.624 2.327 1.233 0.956 1.000 0.938 CA 1.739 17 residues pruned to eliminate duplicates Z: 65 50.158 2.242 0.902 0.610 0.906 0.641 CB 1.461 55 residues pruned to eliminate duplicates Z: 20 31.252 2.225 0.718 0.845 0.895 0.684 CB 1.559 20 residues pruned to eliminate duplicates Z: 63 58.175 2.166 1.031 0.635 0.952 0.694 CB 1.555 62 residues pruned to eliminate duplicates Z: 121 74.492 2.243 0.880 0.609 0.942 0.617 CB 1.544 95 residues pruned to eliminate duplicates Z: 17 54.669 2.314 1.381 0.956 1.000 0.938 CB 1.704 17 residues pruned to eliminate duplicates Z: 19 38.449 2.317 0.933 0.810 1.000 0.722 CB 1.545 19 residues pruned to eliminate duplicates Z: 10 17.396 2.186 0.766 0.783 0.778 0.556 CB 1.505 10 residues pruned to eliminate duplicates Z: 14 11.687 1.941 0.558 0.343 0.923 0.692 CB 1.378 14 residues pruned to eliminate duplicates Z: 18 47.086 2.385 0.951 0.891 1.000 0.882 CB 1.764 18 residues pruned to eliminate duplicates Z: 20 35.774 2.211 0.722 0.857 1.000 0.842 CA 1.588 20 residues pruned to eliminate duplicates Z: 17 30.257 1.969 0.750 0.951 1.000 0.938 CA 1.512 17 residues pruned to eliminate duplicates Z: 19 51.914 2.315 1.331 0.869 1.000 0.722 CB 1.657 19 residues pruned to eliminate duplicates Z: 18 34.893 1.971 0.923 0.938 1.000 0.824 CA 1.553 18 residues pruned to eliminate duplicates Z: 45 39.322 2.207 0.930 0.520 0.886 0.614 CB 1.540 45 residues pruned to eliminate duplicates Z: 18 49.843 2.188 1.320 0.941 1.000 0.765 CA 1.653 18 residues pruned to eliminate duplicates Z: 18 34.508 1.961 0.901 0.959 1.000 0.882 CB 1.539 18 residues pruned to eliminate duplicates Z: 70 54.672 2.194 0.897 0.600 0.942 0.580 CB 1.526 70 residues pruned to eliminate duplicates Z: 19 37.960 2.283 1.043 0.814 1.000 0.556 CB 1.460 19 residues pruned to eliminate duplicates Z: 45 42.068 2.173 0.858 0.555 0.977 0.614 CB 1.523 45 residues pruned to eliminate duplicates Z: 31 39.301 2.171 0.938 0.661 0.900 0.700 CB 1.632 32 residues pruned to eliminate duplicates Z: 68 56.709 2.253 0.928 0.603 0.940 0.627 CB 1.538 68 residues pruned to eliminate duplicates Z: 17 30.100 2.022 0.903 0.814 0.938 0.562 CA 1.587 17 residues pruned to eliminate duplicates Z: 9 7.723 1.731 0.513 0.283 1.000 0.500 C 1.331 5 residues pruned to eliminate duplicates Z: 20 42.141 2.256 1.145 0.857 0.947 0.632 CB 1.554 20 residues pruned to eliminate duplicates Z: 55 55.920 2.256 1.036 0.612 0.944 0.648 CB 1.577 55 residues pruned to eliminate duplicates Z: 51 34.924 1.973 0.771 0.558 0.980 0.500 CB 1.364 51 residues pruned to eliminate duplicates Z: 17 28.979 2.012 0.735 0.828 1.000 0.688 CA 1.563 17 residues pruned to eliminate duplicates Z: 9 15.058 2.139 0.830 0.695 0.875 0.875 CB 1.301 9 residues pruned to eliminate duplicates Z: 42 40.574 2.102 0.987 0.597 0.927 0.732 CB 1.492 42 residues pruned to eliminate duplicates Z: 18 47.602 2.387 0.999 0.914 1.000 0.941 CB 1.711 18 residues pruned to eliminate duplicates Z: 59 42.961 2.117 0.939 0.570 0.914 0.500 CB 1.405 59 residues pruned to eliminate duplicates Z: 9 13.682 2.190 0.358 0.829 0.875 0.750 CB 1.398 9 residues pruned to eliminate duplicates Z: 38 36.579 2.185 0.798 0.566 0.973 0.676 CB 1.476 41 residues pruned to eliminate duplicates Z: 18 31.488 1.943 0.995 0.834 0.941 0.706 CA 1.569 18 residues pruned to eliminate duplicates Z: 16 35.258 2.158 0.867 0.812 1.000 0.800 CB 1.723 16 residues pruned to eliminate duplicates Z: 9 8.566 1.967 0.326 0.833 1.000 0.875 CB 0.871 9 residues pruned to eliminate duplicates Z: 20 37.817 2.257 0.917 0.846 0.947 0.895 CB 1.573 20 residues pruned to eliminate duplicates Z: 17 39.836 2.295 1.090 0.882 1.000 0.938 CB 1.502 17 residues pruned to eliminate duplicates Z: 18 44.438 2.175 1.259 0.939 1.000 0.824 CB 1.525 18 residues pruned to eliminate duplicates Z: 59 47.709 2.205 0.915 0.611 0.897 0.517 CB 1.488 59 residues pruned to eliminate duplicates Z: 17 26.384 2.130 0.648 0.817 0.938 0.688 CB 1.522 17 residues pruned to eliminate duplicates Z: 18 47.121 2.203 1.246 0.951 1.000 0.941 CB 1.592 18 residues pruned to eliminate duplicates Z: 19 49.991 2.207 1.489 0.863 0.944 0.556 CA 1.666 19 residues pruned to eliminate duplicates Z: 17 30.935 1.990 0.774 0.940 1.000 0.875 CB 1.521 17 residues pruned to eliminate duplicates Z: 21 41.034 2.070 1.239 0.880 0.950 0.800 CB 1.510 21 residues pruned to eliminate duplicates Z: 19 9.323 1.844 0.409 0.291 0.889 0.333 CB 1.202 19 residues pruned to eliminate duplicates Z: 19 48.161 2.298 1.209 0.881 1.000 0.833 CB 1.620 19 residues pruned to eliminate duplicates Z: 51 44.610 2.232 0.865 0.563 0.920 0.620 CB 1.549 51 residues pruned to eliminate duplicates Z: 21 37.374 2.145 1.024 0.798 1.000 0.700 CB 1.483 21 residues pruned to eliminate duplicates Z: 19 40.159 2.305 1.065 0.861 1.000 0.778 CB 1.460 19 residues pruned to eliminate duplicates Z: 17 32.147 2.077 0.713 0.840 1.000 0.688 CB 1.686 17 residues pruned to eliminate duplicates Z: 40 46.103 2.187 1.040 0.701 0.923 0.718 CB 1.492 40 residues pruned to eliminate duplicates Z: 17 44.439 2.290 0.990 0.944 1.000 0.875 CB 1.689 17 residues pruned to eliminate duplicates Z: 59 50.879 2.223 0.901 0.580 0.948 0.569 CB 1.544 59 residues pruned to eliminate duplicates Z: 19 41.157 2.276 1.038 0.914 1.000 0.889 CB 1.479 19 residues pruned to eliminate duplicates Z: 6 14.937 1.795 0.893 0.825 1.000 0.800 CA 1.483 6 residues pruned to eliminate duplicates Z: 6 2.740 1.736 -0.156 0.429 0.800 0.400 C 1.125 Z: 23 38.387 2.151 0.814 0.851 1.000 0.864 CB 1.552 23 residues pruned to eliminate duplicates Z: 18 52.324 2.235 1.533 0.916 0.941 0.882 CA 1.683 18 residues pruned to eliminate duplicates Z: 10 17.086 2.115 0.907 0.615 0.889 0.778 CB 1.425 10 residues pruned to eliminate duplicates Z: 17 26.872 2.119 0.778 0.779 0.938 0.750 CB 1.487 17 residues pruned to eliminate duplicates Z: 18 56.536 2.369 1.495 0.925 0.941 0.706 CB 1.730 19 residues pruned to eliminate duplicates Z: 18 51.057 2.199 1.296 0.946 1.000 0.941 CA 1.696 18 residues pruned to eliminate duplicates Z: 17 18.672 1.994 0.575 0.789 0.875 0.438 CB 1.319 17 residues pruned to eliminate duplicates Z: 29 28.595 2.206 0.873 0.520 0.893 0.607 CB 1.435 29 residues pruned to eliminate duplicates Z: 60 50.280 2.189 0.933 0.592 0.949 0.542 CB 1.491 60 residues pruned to eliminate duplicates Z: 16 8.375 1.882 0.361 0.289 0.867 0.600 CB 1.235 10 residues pruned to eliminate duplicates Z: 48 51.350 2.230 0.998 0.610 0.936 0.617 CB 1.618 48 residues pruned to eliminate duplicates Z: 42 38.654 2.225 0.876 0.575 0.902 0.585 CB 1.491 42 residues pruned to eliminate duplicates Z: 20 40.388 2.206 1.303 0.867 0.895 0.684 CB 1.491 20 residues pruned to eliminate duplicates Z: 18 35.805 1.939 0.970 0.940 1.000 0.588 CA 1.579 18 residues pruned to eliminate duplicates Z: 37 38.929 2.162 0.926 0.606 0.917 0.750 CB 1.538 37 residues pruned to eliminate duplicates Z: 42 38.397 2.099 0.919 0.569 0.951 0.659 CB 1.464 42 residues pruned to eliminate duplicates Z: 49 36.485 2.004 0.818 0.603 0.979 0.542 CB 1.339 48 residues pruned to eliminate duplicates Z: 110 67.646 2.104 0.958 0.625 0.963 0.661 CB 1.451 112 residues pruned to eliminate duplicates Z: 51 53.679 2.218 0.980 0.630 0.960 0.640 CB 1.595 51 residues pruned to eliminate duplicates Z: 18 30.260 1.937 0.748 0.945 1.000 0.882 CB 1.500 18 residues pruned to eliminate duplicates Z: 38 56.054 2.233 1.169 0.729 0.946 0.676 CB 1.636 38 residues pruned to eliminate duplicates Z: 13 14.385 2.168 0.671 0.400 0.917 0.583 CB 1.388 13 residues pruned to eliminate duplicates Z: 18 34.620 2.354 0.666 0.865 1.000 0.882 CB 1.568 18 residues pruned to eliminate duplicates Z: 8 17.236 2.267 0.337 0.881 1.000 0.857 CB 1.557 8 residues pruned to eliminate duplicates Z: 18 31.384 1.952 0.892 0.935 0.941 0.647 CB 1.525 18 residues pruned to eliminate duplicates Z: 43 33.444 1.977 0.807 0.517 0.952 0.643 CA 1.492 43 residues pruned to eliminate duplicates Z: 59 51.933 2.249 0.831 0.618 0.966 0.603 CB 1.533 59 residues pruned to eliminate duplicates Z: 7 16.213 1.912 0.808 0.878 1.000 1.000 CA 1.389 7 residues pruned to eliminate duplicates Z: 45 35.356 2.057 0.783 0.548 0.955 0.727 CB 1.452 45 residues pruned to eliminate duplicates Z: 17 31.592 1.996 0.761 0.944 1.000 0.938 CB 1.556 17 residues pruned to eliminate duplicates Z: 46 39.888 2.135 0.959 0.530 0.933 0.622 CB 1.479 46 residues pruned to eliminate duplicates Z: 70 52.454 2.222 0.774 0.606 0.957 0.623 CB 1.514 71 residues pruned to eliminate duplicates Z: 8 18.250 2.229 0.462 0.880 1.000 1.000 CA 1.534 8 residues pruned to eliminate duplicates Z: 17 24.876 2.084 0.692 0.841 0.875 0.812 CB 1.503 17 residues pruned to eliminate duplicates Z: 17 28.206 2.094 0.819 0.817 0.875 0.688 CB 1.606 17 residues pruned to eliminate duplicates Z: 16 20.242 1.950 0.317 0.945 1.000 0.933 CA 1.408 16 residues pruned to eliminate duplicates Z: 19 37.758 2.291 1.054 0.820 1.000 0.611 CB 1.433 19 residues pruned to eliminate duplicates Z: 16 36.016 2.168 0.957 0.797 0.933 0.667 CA 1.810 16 residues pruned to eliminate duplicates Z: 64 53.658 2.147 0.985 0.618 0.921 0.683 CB 1.542 64 residues pruned to eliminate duplicates Z: 16 26.230 2.023 0.514 0.866 1.000 0.800 CB 1.619 16 residues pruned to eliminate duplicates Z: 17 21.332 2.183 1.026 0.437 0.938 0.625 CB 1.372 17 residues pruned to eliminate duplicates Z: 18 30.971 2.178 0.612 0.904 0.941 0.941 CB 1.618 18 residues pruned to eliminate duplicates Z: 8 8.726 1.840 0.449 0.573 1.000 0.714 CB 1.153 8 residues pruned to eliminate duplicates Z: 9 15.962 2.178 0.500 0.863 0.875 0.875 CB 1.449 9 residues pruned to eliminate duplicates Z: 62 52.000 2.152 0.827 0.626 0.951 0.705 CB 1.581 62 residues pruned to eliminate duplicates Z: 40 43.198 2.137 0.958 0.581 0.974 0.667 CB 1.570 40 residues pruned to eliminate duplicates Z: 35 26.788 2.106 0.562 0.525 0.912 0.676 CB 1.493 35 residues pruned to eliminate duplicates Z: 16 27.904 2.142 0.750 0.799 0.933 0.667 CB 1.585 16 residues pruned to eliminate duplicates Z: 11 17.554 2.012 0.471 0.895 0.900 0.800 CB 1.494 11 residues pruned to eliminate duplicates Z: 19 38.331 2.271 0.882 0.886 1.000 0.944 CB 1.526 19 residues pruned to eliminate duplicates Z: 7 12.903 1.935 0.570 0.850 1.000 0.833 CB 1.285 7 residues pruned to eliminate duplicates Z: 19 38.878 2.254 0.851 0.906 1.000 0.889 CB 1.561 19 residues pruned to eliminate duplicates Z: 7 5.679 1.745 0.828 0.252 0.667 0.333 CA 1.450 7 residues pruned to eliminate duplicates Z: 34 39.905 2.153 0.939 0.594 0.970 0.697 CB 1.569 34 residues pruned to eliminate duplicates Z: 10 15.399 1.830 0.555 0.888 1.000 0.667 CA 1.299 12 residues pruned to eliminate duplicates Z: 17 26.570 1.970 0.569 0.931 1.000 0.688 CB 1.501 17 residues pruned to eliminate duplicates Z: 16 20.441 2.116 0.329 0.848 0.933 0.867 CB 1.492 16 residues pruned to eliminate duplicates Z: 36 32.142 2.184 0.811 0.521 0.857 0.629 CB 1.570 36 residues pruned to eliminate duplicates Z: 39 36.200 2.157 0.786 0.578 0.974 0.711 CB 1.453 39 residues pruned to eliminate duplicates Z: 18 50.877 2.312 1.454 0.919 0.882 0.765 CB 1.737 25 residues pruned to eliminate duplicates Z: 6 3.391 1.523 0.131 0.839 1.000 1.000 CB 0.658 Z: 45 37.577 2.201 0.847 0.493 0.909 0.659 CB 1.544 27 residues pruned to eliminate duplicates Z: 37 33.938 2.096 0.839 0.590 0.917 0.750 CB 1.469 37 residues pruned to eliminate duplicates Z: 20 35.346 2.165 1.311 0.860 0.895 0.579 CB 1.332 20 residues pruned to eliminate duplicates Z: 38 31.537 2.007 0.927 0.555 0.865 0.730 CB 1.470 38 residues pruned to eliminate duplicates Z: 17 29.438 2.093 0.755 0.837 0.938 0.688 CA 1.599 17 residues pruned to eliminate duplicates Z: 50 36.230 1.976 0.804 0.574 1.000 0.673 CB 1.353 50 residues pruned to eliminate duplicates Z: 11 20.414 2.108 0.741 0.720 0.900 0.800 CB 1.602 11 residues pruned to eliminate duplicates Z: 11 18.221 2.012 0.860 0.840 0.900 0.700 CB 1.276 11 residues pruned to eliminate duplicates Z: 16 31.955 2.126 0.847 0.828 1.000 0.867 CA 1.582 16 residues pruned to eliminate duplicates Z: 6 3.864 1.644 0.491 0.437 0.800 0.600 CB 0.940 Z: 28 32.859 1.946 0.925 0.769 1.000 0.630 CB 1.330 28 residues pruned to eliminate duplicates Z: 16 27.856 2.058 0.525 0.925 1.000 1.000 CA 1.609 16 residues pruned to eliminate duplicates Z: 35 44.261 2.121 1.094 0.620 0.941 0.824 CB 1.621 35 residues pruned to eliminate duplicates Z: 19 40.254 2.320 0.753 0.890 1.000 0.944 CB 1.679 19 residues pruned to eliminate duplicates Z: 10 21.486 2.184 0.800 0.827 0.889 0.778 CA 1.544 10 residues pruned to eliminate duplicates Z: 13 11.645 2.140 0.398 0.436 1.000 0.667 CB 1.201 13 residues pruned to eliminate duplicates Z: 16 34.658 2.143 0.956 0.803 0.933 0.733 CA 1.756 16 residues pruned to eliminate duplicates Z: 9 24.004 2.247 0.868 0.911 1.000 0.500 CB 1.433 9 residues pruned to eliminate duplicates Z: 47 29.749 2.135 0.703 0.473 0.870 0.587 CB 1.426 47 residues pruned to eliminate duplicates Z: 14 12.710 1.815 0.554 0.506 0.923 0.769 CB 1.346 14 residues pruned to eliminate duplicates Z: 133 70.848 2.169 0.867 0.557 0.947 0.667 CB 1.521 133 residues pruned to eliminate duplicates Z: 8 4.764 1.321 0.525 0.669 0.857 0.571 CA 0.892 8 residues pruned to eliminate duplicates Z: 11 21.434 2.102 0.859 0.721 0.900 0.900 CA 1.579 11 residues pruned to eliminate duplicates Z: 7 11.104 1.881 0.697 0.864 0.833 0.833 CB 1.249 7 residues pruned to eliminate duplicates Z: 30 51.037 2.211 1.146 0.797 0.966 0.655 CB 1.595 30 residues pruned to eliminate duplicates Z: 8 4.304 1.625 0.554 0.247 0.714 0.429 CB 1.207 8 residues pruned to eliminate duplicates Z: 59 52.486 2.220 0.882 0.614 0.931 0.603 CB 1.590 59 residues pruned to eliminate duplicates Z: 82 49.415 2.251 0.744 0.515 0.914 0.617 CB 1.509 82 residues pruned to eliminate duplicates Z: 19 35.912 2.119 0.789 0.925 1.000 0.889 CB 1.567 19 residues pruned to eliminate duplicates Z: 35 42.346 2.097 1.011 0.644 0.971 0.676 CB 1.551 35 residues pruned to eliminate duplicates Z: 7 2.613 1.471 0.396 0.084 0.833 0.500 O 1.068 7 residues pruned to eliminate duplicates Z: 6 2.662 1.419 -0.199 0.629 1.000 0.800 N 0.928 Z: 10 18.470 2.070 0.660 0.745 1.000 0.667 CB 1.439 10 residues pruned to eliminate duplicates Z: 37 37.397 2.072 1.010 0.556 0.944 0.694 CB 1.501 37 residues pruned to eliminate duplicates Z: 73 63.104 2.270 0.948 0.623 0.958 0.639 CB 1.562 73 residues pruned to eliminate duplicates Z: 14 15.596 1.976 0.568 0.574 0.923 0.769 CB 1.409 14 residues pruned to eliminate duplicates Z: 7 11.172 1.708 1.167 0.657 0.833 0.833 CB 1.278 7 residues pruned to eliminate duplicates Z: 9 5.191 1.593 0.062 0.332 1.000 0.500 CB 1.304 Z: 9 6.983 1.774 0.373 0.441 1.000 0.500 CA 1.077 9 residues pruned to eliminate duplicates Z: 46 45.231 2.143 0.901 0.635 0.889 0.622 CB 1.641 46 residues pruned to eliminate duplicates Z: 6 3.382 1.514 0.015 0.854 1.000 0.800 CB 0.727 6 residues pruned to eliminate duplicates Z: 12 15.220 1.980 0.540 0.861 0.818 0.364 CB 1.352 12 residues pruned to eliminate duplicates Z: 46 40.351 2.123 0.849 0.564 0.978 0.622 CB 1.473 46 residues pruned to eliminate duplicates Z: 51 49.740 2.219 0.983 0.631 0.940 0.680 CB 1.503 51 residues pruned to eliminate duplicates Z: 74 51.489 2.235 0.764 0.593 0.945 0.671 CB 1.480 74 residues pruned to eliminate duplicates Z: 17 32.021 2.021 0.808 0.934 1.000 0.938 CA 1.528 17 residues pruned to eliminate duplicates Z: 25 37.754 2.183 0.936 0.734 1.000 0.792 CB 1.477 25 residues pruned to eliminate duplicates Z: 8 6.342 1.752 0.493 0.313 0.857 0.714 CA 1.316 8 residues pruned to eliminate duplicates Z: 6 4.205 1.496 0.459 0.293 1.000 0.400 CB 1.086 Z: 70 49.845 2.091 0.868 0.601 0.942 0.623 CB 1.481 70 residues pruned to eliminate duplicates Z: 9 7.041 1.611 0.687 0.496 1.000 0.625 CA 0.920 9 residues pruned to eliminate duplicates Z: 38 31.470 1.959 0.836 0.668 0.973 0.649 CB 1.266 38 residues pruned to eliminate duplicates 7 0.849 1.390 0.826 0.527 0.833 0.667 CB 0.160 ? Z: 10 5.623 1.496 0.576 0.341 1.000 0.556 CB 0.945 Z: 19 53.046 2.340 1.390 0.843 1.000 0.889 CB 1.664 17 residues pruned to eliminate duplicates Z: 36 48.818 2.197 1.093 0.736 0.971 0.571 CB 1.494 36 residues pruned to eliminate duplicates Z: 15 30.159 2.088 0.936 0.875 0.929 0.500 CB 1.562 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 21 28.498 1.923 0.844 0.802 0.950 0.650 CB 1.453 21 residues pruned to eliminate duplicates Z: 27 32.579 1.945 0.857 0.792 1.000 0.731 CB 1.369 27 residues pruned to eliminate duplicates Z: 30 25.197 1.810 0.787 0.671 0.966 0.655 CB 1.279 30 residues pruned to eliminate duplicates Z: 49 37.152 2.053 0.709 0.584 0.979 0.646 CB 1.440 49 residues pruned to eliminate duplicates Z: 28 27.980 1.922 0.766 0.682 0.963 0.593 CB 1.394 28 residues pruned to eliminate duplicates Z: 28 27.070 1.950 0.692 0.709 0.926 0.667 CB 1.411 28 residues pruned to eliminate duplicates Z: 54 30.871 1.956 0.589 0.523 0.962 0.491 CB 1.386 54 residues pruned to eliminate duplicates Z: 110 59.164 2.097 0.770 0.600 0.927 0.651 CB 1.498 110 residues pruned to eliminate duplicates Z: 28 31.415 1.919 0.959 0.747 1.000 0.667 CB 1.289 28 residues pruned to eliminate duplicates Z: 50 30.082 1.955 0.718 0.569 0.918 0.592 CB 1.304 50 residues pruned to eliminate duplicates Z: 28 30.256 1.944 0.809 0.742 0.963 0.593 CB 1.384 28 residues pruned to eliminate duplicates Z: 28 31.762 1.930 0.875 0.737 1.000 0.667 CB 1.365 28 residues pruned to eliminate duplicates Z: 70 50.147 2.066 0.917 0.584 0.942 0.493 CB 1.494 70 residues pruned to eliminate duplicates Z: 28 27.956 1.927 0.782 0.713 0.963 0.481 CB 1.341 28 residues pruned to eliminate duplicates Z: 109 59.745 2.118 0.806 0.593 0.926 0.565 CB 1.484 109 residues pruned to eliminate duplicates Z: 29 31.624 1.853 1.026 0.734 0.964 0.536 CB 1.337 29 residues pruned to eliminate duplicates Z: 50 38.560 2.029 0.789 0.579 0.980 0.592 CB 1.435 50 residues pruned to eliminate duplicates Z: 49 35.785 1.998 0.804 0.594 0.938 0.458 CB 1.397 49 residues pruned to eliminate duplicates Z: 27 33.534 1.921 0.990 0.756 1.000 0.731 CB 1.370 27 residues pruned to eliminate duplicates Z: 27 33.928 1.968 1.001 0.769 1.000 0.692 CB 1.332 27 residues pruned to eliminate duplicates Z: 8 10.229 1.908 0.735 0.511 1.000 0.714 CB 1.155 8 residues pruned to eliminate duplicates Z: 67 37.461 2.108 0.610 0.476 0.939 0.606 CB 1.482 67 residues pruned to eliminate duplicates Z: 27 20.791 1.996 0.888 0.432 0.846 0.615 CB 1.371 27 residues pruned to eliminate duplicates Z: 9 10.862 1.823 1.015 0.656 1.000 0.750 CB 0.905 9 residues pruned to eliminate duplicates Z: 12 17.272 2.103 0.947 0.468 0.909 0.545 CA 1.445 12 residues pruned to eliminate duplicates Z: 51 35.967 1.998 0.766 0.562 0.980 0.540 CB 1.385 51 residues pruned to eliminate duplicates Z: 37 35.325 1.984 0.923 0.680 0.944 0.639 CB 1.385 37 residues pruned to eliminate duplicates Z: 50 37.417 2.030 0.778 0.592 1.000 0.592 CB 1.356 50 residues pruned to eliminate duplicates Z: 48 37.093 2.014 0.829 0.591 0.979 0.426 CB 1.376 48 residues pruned to eliminate duplicates Z: 49 36.368 2.011 0.804 0.570 0.979 0.625 CB 1.381 49 residues pruned to eliminate duplicates Z: 53 31.964 2.019 0.770 0.519 0.904 0.519 CB 1.346 53 residues pruned to eliminate duplicates Z: 17 15.488 1.916 0.837 0.383 0.938 0.562 CA 1.328 17 residues pruned to eliminate duplicates Z: 50 36.603 2.010 0.828 0.565 0.980 0.551 CB 1.364 50 residues pruned to eliminate duplicates Z: 105 63.625 2.127 0.886 0.603 0.933 0.615 CB 1.512 105 residues pruned to eliminate duplicates Z: 22 20.782 2.143 0.786 0.340 0.952 0.667 CB 1.480 22 residues pruned to eliminate duplicates Z: 110 64.981 2.106 0.906 0.584 0.954 0.679 CB 1.498 110 residues pruned to eliminate duplicates Z: 49 33.870 1.995 0.830 0.536 0.958 0.542 CB 1.350 49 residues pruned to eliminate duplicates Z: 21 20.821 2.178 0.699 0.380 1.000 0.600 CB 1.430 21 residues pruned to eliminate duplicates Z: 48 37.724 2.027 0.910 0.574 0.957 0.532 CB 1.381 48 residues pruned to eliminate duplicates Z: 48 39.552 2.036 0.799 0.604 1.000 0.681 CB 1.427 48 residues pruned to eliminate duplicates Z: 22 20.084 2.087 0.750 0.332 0.952 0.619 CB 1.514 22 residues pruned to eliminate duplicates Z: 116 62.680 2.084 0.928 0.563 0.939 0.643 CB 1.457 116 residues pruned to eliminate duplicates Z: 76 61.113 2.223 0.903 0.589 0.960 0.693 CB 1.596 76 residues pruned to eliminate duplicates Z: 6 3.449 1.597 -0.079 0.324 1.000 0.600 CA 1.273 6 residues pruned to eliminate duplicates Z: 77 59.576 2.205 0.946 0.575 0.947 0.684 CB 1.565 77 residues pruned to eliminate duplicates Z: 6 3.268 1.515 0.003 0.874 1.000 1.000 CB 0.700 6 residues pruned to eliminate duplicates Z: 7 4.853 1.432 0.281 0.834 1.000 0.833 CB 0.810 6 residues pruned to eliminate duplicates Z: 6 2.609 1.529 0.008 0.821 1.000 0.800 CB 0.573 6 residues pruned to eliminate duplicates Z: 81 52.252 2.196 0.832 0.542 0.900 0.675 CB 1.549 81 residues pruned to eliminate duplicates Z: 55 53.922 2.281 0.832 0.613 0.963 0.667 CB 1.639 55 residues pruned to eliminate duplicates Z: 14 12.966 1.974 0.678 0.561 0.769 0.462 CB 1.330 13 residues pruned to eliminate duplicates Z: 9 24.784 2.275 1.037 0.886 0.875 0.625 CB 1.559 10 residues pruned to eliminate duplicates Z: 9 21.031 2.246 0.869 0.880 0.875 0.625 CA 1.468 9 residues pruned to eliminate duplicates Z: 59 51.374 2.230 0.843 0.599 0.931 0.655 CB 1.604 59 residues pruned to eliminate duplicates Z: 58 50.486 2.253 0.806 0.617 0.930 0.702 CB 1.583 58 residues pruned to eliminate duplicates Z: 59 49.360 2.264 0.801 0.583 0.931 0.690 CB 1.576 59 residues pruned to eliminate duplicates Z: 59 48.350 2.252 0.801 0.560 0.931 0.655 CB 1.587 59 residues pruned to eliminate duplicates Z: 56 53.749 2.243 0.902 0.623 0.964 0.764 CB 1.569 56 residues pruned to eliminate duplicates Z: 62 45.374 2.170 0.695 0.553 0.951 0.623 CB 1.578 62 residues pruned to eliminate duplicates Z: 50 46.290 2.230 0.866 0.560 0.939 0.592 CB 1.597 50 residues pruned to eliminate duplicates Z: 89 60.179 2.185 0.915 0.582 0.909 0.670 CB 1.559 89 residues pruned to eliminate duplicates Z: 59 47.612 2.197 0.854 0.589 0.914 0.672 CB 1.543 59 residues pruned to eliminate duplicates Z: 59 49.471 2.238 0.831 0.595 0.914 0.655 CB 1.584 59 residues pruned to eliminate duplicates Z: 65 47.619 2.189 0.885 0.571 0.891 0.656 CB 1.513 65 residues pruned to eliminate duplicates Z: 55 44.954 2.189 0.812 0.558 0.944 0.593 CB 1.543 55 residues pruned to eliminate duplicates Z: 62 48.845 2.200 0.838 0.607 0.918 0.639 CB 1.522 62 residues pruned to eliminate duplicates Z: 47 47.949 2.208 0.961 0.649 0.913 0.565 CB 1.556 47 residues pruned to eliminate duplicates Z: 59 51.471 2.227 0.893 0.595 0.966 0.603 CB 1.516 59 residues pruned to eliminate duplicates Z: 59 49.193 2.196 0.911 0.583 0.931 0.517 CB 1.527 59 residues pruned to eliminate duplicates Z: 55 39.421 2.154 0.885 0.505 0.870 0.463 CB 1.512 55 residues pruned to eliminate duplicates Z: 74 57.399 2.239 0.921 0.592 0.932 0.548 CB 1.535 74 residues pruned to eliminate duplicates Z: 58 54.487 2.259 0.888 0.603 0.965 0.649 CB 1.590 58 residues pruned to eliminate duplicates Z: 59 49.356 2.209 0.935 0.559 0.948 0.517 CB 1.510 59 residues pruned to eliminate duplicates Z: 51 54.121 2.255 0.958 0.634 0.960 0.700 CB 1.592 51 residues pruned to eliminate duplicates Z: 43 48.350 2.180 1.070 0.614 0.952 0.595 CB 1.559 43 residues pruned to eliminate duplicates Z: 120 78.828 2.271 0.938 0.594 0.958 0.672 CB 1.568 120 residues pruned to eliminate duplicates Z: 7 6.280 1.881 0.365 0.518 0.833 0.833 CB 1.177 7 residues pruned to eliminate duplicates Z: 60 52.396 2.211 0.914 0.608 0.932 0.593 CB 1.560 60 residues pruned to eliminate duplicates Z: 43 52.335 2.203 0.999 0.684 0.952 0.643 CB 1.625 43 residues pruned to eliminate duplicates Z: 87 71.785 2.216 1.049 0.642 0.965 0.616 CB 1.547 55 residues pruned to eliminate duplicates Z: 6 3.328 1.671 0.515 0.245 0.800 0.400 CA 0.987 6 residues pruned to eliminate duplicates Z: 25 13.517 2.065 0.570 0.280 0.792 0.417 CB 1.378 25 residues pruned to eliminate duplicates Z: 22 15.850 2.181 0.565 0.354 0.857 0.429 CB 1.384 22 residues pruned to eliminate duplicates Z: 60 49.120 2.229 0.939 0.557 0.898 0.593 CB 1.558 60 residues pruned to eliminate duplicates Z: 50 46.783 2.234 0.969 0.565 0.939 0.612 CB 1.519 50 residues pruned to eliminate duplicates Z: 58 49.764 2.225 0.861 0.589 0.947 0.561 CB 1.543 58 residues pruned to eliminate duplicates Z: 59 49.321 2.247 0.874 0.581 0.948 0.603 CB 1.500 59 residues pruned to eliminate duplicates Z: 59 45.098 2.143 1.024 0.560 0.897 0.586 CB 1.436 59 residues pruned to eliminate duplicates Z: 12 10.949 2.269 0.306 0.392 0.909 0.455 CB 1.373 12 residues pruned to eliminate duplicates Z: 59 45.114 2.221 0.864 0.572 0.879 0.586 CB 1.518 59 residues pruned to eliminate duplicates Z: 62 46.933 2.185 0.886 0.559 0.934 0.557 CB 1.473 62 residues pruned to eliminate duplicates Z: 59 48.914 2.221 0.894 0.539 0.948 0.534 CB 1.550 59 residues pruned to eliminate duplicates Z: 10 7.925 1.890 0.593 0.449 0.778 0.444 CB 1.189 4 residues pruned to eliminate duplicates Z: 6 5.640 2.018 0.028 0.344 1.000 0.600 CA 1.440 7 residues pruned to eliminate duplicates Z: 19 21.239 2.054 0.713 0.719 0.778 0.667 CB 1.501 19 residues pruned to eliminate duplicates Z: 75 57.015 2.256 0.942 0.588 0.932 0.608 CB 1.492 75 residues pruned to eliminate duplicates Z: 74 60.442 2.264 0.991 0.622 0.932 0.630 CB 1.501 74 residues pruned to eliminate duplicates Z: 121 74.005 2.251 0.898 0.587 0.958 0.633 CB 1.517 121 residues pruned to eliminate duplicates Z: 36 31.512 2.164 0.733 0.613 0.914 0.543 CB 1.396 36 residues pruned to eliminate duplicates Z: 121 77.287 2.268 0.974 0.599 0.925 0.608 CB 1.551 121 residues pruned to eliminate duplicates Z: 71 49.851 2.249 0.839 0.577 0.914 0.586 CB 1.464 71 residues pruned to eliminate duplicates Z: 117 77.649 2.255 0.966 0.584 0.940 0.707 CB 1.596 117 residues pruned to eliminate duplicates Z: 117 73.985 2.241 0.932 0.566 0.940 0.638 CB 1.585 117 residues pruned to eliminate duplicates Z: 69 55.301 2.286 0.850 0.557 0.941 0.691 CB 1.594 69 residues pruned to eliminate duplicates Z: 116 67.871 2.245 0.800 0.559 0.922 0.661 CB 1.604 116 residues pruned to eliminate duplicates Z: 43 38.803 2.215 0.751 0.545 0.952 0.690 CB 1.550 43 residues pruned to eliminate duplicates Z: 14 12.495 2.015 0.498 0.430 0.846 0.538 CB 1.458 14 residues pruned to eliminate duplicates Z: 8 22.462 2.328 1.016 0.655 1.000 0.571 CA 1.566 8 residues pruned to eliminate duplicates Z: 44 41.130 2.217 0.870 0.548 0.953 0.535 CB 1.513 44 residues pruned to eliminate duplicates Z: 80 45.188 2.136 0.869 0.499 0.848 0.633 CB 1.503 80 residues pruned to eliminate duplicates Z: 87 61.884 2.233 0.934 0.595 0.942 0.628 CB 1.498 87 residues pruned to eliminate duplicates Z: 44 41.485 2.199 0.916 0.536 0.884 0.674 CB 1.641 44 residues pruned to eliminate duplicates Z: 40 38.857 2.197 0.851 0.540 0.923 0.641 CB 1.594 40 residues pruned to eliminate duplicates Z: 44 39.220 2.224 0.826 0.549 0.930 0.628 CB 1.509 44 residues pruned to eliminate duplicates Z: 43 38.334 2.193 0.909 0.497 0.905 0.690 CB 1.566 43 residues pruned to eliminate duplicates Z: 7 7.491 1.829 1.049 0.514 0.667 0.667 N 1.208 7 residues pruned to eliminate duplicates Z: 69 53.873 2.155 0.982 0.603 0.897 0.735 CB 1.545 69 residues pruned to eliminate duplicates Z: 40 42.112 2.154 1.047 0.609 0.872 0.641 CB 1.582 40 residues pruned to eliminate duplicates Z: 23 36.973 2.174 1.138 0.709 0.909 0.682 CB 1.542 23 residues pruned to eliminate duplicates Z: 22 38.385 2.193 1.066 0.729 0.905 0.619 CB 1.662 22 residues pruned to eliminate duplicates Z: 65 56.872 2.156 0.947 0.657 0.938 0.625 CB 1.562 65 residues pruned to eliminate duplicates Z: 63 52.070 2.153 0.869 0.629 0.952 0.677 CB 1.530 63 residues pruned to eliminate duplicates Z: 61 56.812 2.197 0.946 0.647 0.950 0.733 CB 1.574 61 residues pruned to eliminate duplicates Z: 21 37.828 2.235 1.233 0.777 0.850 0.600 CB 1.561 21 residues pruned to eliminate duplicates Z: 61 60.834 2.189 1.062 0.671 0.967 0.667 CB 1.537 56 residues pruned to eliminate duplicates Z: 17 40.817 2.110 1.242 0.864 0.938 0.562 CA 1.687 17 residues pruned to eliminate duplicates Z: 62 55.167 2.163 0.984 0.628 0.934 0.639 CB 1.561 62 residues pruned to eliminate duplicates Z: 16 35.844 2.115 1.171 0.810 0.933 0.533 CA 1.649 16 residues pruned to eliminate duplicates Z: 76 61.249 2.182 0.948 0.648 0.933 0.613 CB 1.552 76 residues pruned to eliminate duplicates Z: 62 54.467 2.191 0.915 0.637 0.934 0.689 CB 1.565 62 residues pruned to eliminate duplicates Z: 61 56.644 2.192 0.969 0.653 0.933 0.633 CB 1.574 61 residues pruned to eliminate duplicates Z: 62 53.737 2.178 0.874 0.620 0.934 0.672 CB 1.610 62 residues pruned to eliminate duplicates Z: 17 31.264 2.103 0.733 0.846 0.938 0.688 CA 1.701 17 residues pruned to eliminate duplicates Z: 61 55.510 2.192 0.917 0.630 0.967 0.750 CB 1.561 61 residues pruned to eliminate duplicates Z: 56 66.353 2.249 1.081 0.699 0.964 0.727 CB 1.655 56 residues pruned to eliminate duplicates Z: 66 50.965 2.126 0.866 0.602 0.969 0.662 CB 1.491 66 residues pruned to eliminate duplicates Z: 62 55.581 2.183 0.956 0.645 0.934 0.705 CB 1.558 62 residues pruned to eliminate duplicates Z: 46 43.064 2.132 0.987 0.571 0.911 0.689 CB 1.553 46 residues pruned to eliminate duplicates Z: 63 52.697 2.153 0.929 0.621 0.952 0.677 CB 1.510 63 residues pruned to eliminate duplicates Z: 63 56.725 2.170 0.997 0.629 0.935 0.677 CB 1.574 63 residues pruned to eliminate duplicates Z: 46 43.529 2.107 0.986 0.587 0.956 0.667 CB 1.492 46 residues pruned to eliminate duplicates Z: 62 55.817 2.154 1.006 0.616 0.967 0.623 CB 1.533 62 residues pruned to eliminate duplicates Z: 63 57.289 2.158 0.940 0.623 0.968 0.661 CB 1.599 63 residues pruned to eliminate duplicates Z: 75 65.907 2.223 1.057 0.621 0.946 0.703 CB 1.579 75 residues pruned to eliminate duplicates Z: 10 8.130 1.941 0.678 0.460 0.667 0.333 CB 1.300 10 residues pruned to eliminate duplicates Z: 15 18.473 1.988 0.806 0.581 0.857 0.643 CB 1.485 15 residues pruned to eliminate duplicates Z: 40 37.427 2.187 0.915 0.521 0.872 0.615 CB 1.608 40 residues pruned to eliminate duplicates Z: 47 48.545 2.247 1.022 0.614 0.935 0.717 CB 1.513 47 residues pruned to eliminate duplicates Z: 39 39.494 2.191 0.814 0.579 0.974 0.711 CB 1.534 39 residues pruned to eliminate duplicates Z: 38 38.818 2.200 0.963 0.559 0.919 0.622 CB 1.518 38 residues pruned to eliminate duplicates Z: 45 41.718 2.196 0.940 0.568 0.955 0.636 CB 1.449 45 residues pruned to eliminate duplicates Z: 45 49.217 2.226 0.985 0.568 0.977 0.659 CB 1.610 45 residues pruned to eliminate duplicates Z: 41 35.680 2.183 0.814 0.523 0.925 0.600 CB 1.505 41 residues pruned to eliminate duplicates Z: 38 41.155 2.199 0.963 0.545 0.946 0.703 CB 1.586 38 residues pruned to eliminate duplicates Z: 47 34.544 2.163 0.766 0.481 0.913 0.630 CB 1.487 47 residues pruned to eliminate duplicates Z: 44 44.724 2.213 0.981 0.574 0.930 0.698 CB 1.557 44 residues pruned to eliminate duplicates Z: 38 41.652 2.239 0.943 0.569 0.946 0.703 CB 1.556 38 residues pruned to eliminate duplicates Z: 37 39.186 2.198 0.874 0.583 0.944 0.639 CB 1.549 37 residues pruned to eliminate duplicates Z: 43 35.297 2.122 0.867 0.522 0.881 0.619 CB 1.527 43 residues pruned to eliminate duplicates Z: 43 45.267 2.211 1.033 0.571 0.929 0.690 CB 1.563 43 residues pruned to eliminate duplicates Z: 36 43.769 2.245 0.903 0.589 1.000 0.686 CB 1.591 36 residues pruned to eliminate duplicates Z: 38 44.902 2.222 1.025 0.592 1.000 0.703 CB 1.502 38 residues pruned to eliminate duplicates Z: 37 44.723 2.229 1.061 0.592 0.972 0.583 CB 1.528 37 residues pruned to eliminate duplicates Z: 62 33.829 2.084 0.734 0.463 0.902 0.541 CB 1.379 62 residues pruned to eliminate duplicates Z: 48 37.371 2.154 1.032 0.489 0.894 0.638 CB 1.408 48 residues pruned to eliminate duplicates Z: 38 36.401 2.149 0.965 0.567 0.892 0.649 CB 1.490 38 residues pruned to eliminate duplicates Z: 37 42.974 2.224 0.980 0.566 0.944 0.750 CB 1.614 37 residues pruned to eliminate duplicates Z: 42 33.522 2.132 0.768 0.517 0.927 0.659 CB 1.473 42 residues pruned to eliminate duplicates Z: 38 44.758 2.248 0.965 0.585 0.973 0.703 CB 1.578 38 residues pruned to eliminate duplicates Z: 49 34.133 2.087 0.883 0.505 0.896 0.562 CB 1.392 49 residues pruned to eliminate duplicates Z: 38 43.021 2.224 0.930 0.573 0.946 0.622 CB 1.623 38 residues pruned to eliminate duplicates Z: 46 37.168 2.188 0.806 0.555 0.933 0.622 CB 1.424 46 residues pruned to eliminate duplicates Z: 38 43.392 2.183 0.963 0.558 1.000 0.649 CB 1.573 38 residues pruned to eliminate duplicates Z: 37 35.746 2.050 0.950 0.565 0.944 0.806 CB 1.482 37 residues pruned to eliminate duplicates Z: 37 42.949 2.108 0.981 0.642 0.972 0.750 CB 1.543 37 residues pruned to eliminate duplicates Z: 62 61.243 2.175 1.018 0.662 0.984 0.754 CB 1.563 62 residues pruned to eliminate duplicates Z: 36 42.991 2.163 1.075 0.599 0.943 0.743 CB 1.563 36 residues pruned to eliminate duplicates Z: 36 43.605 2.134 1.048 0.611 0.971 0.714 CB 1.562 36 residues pruned to eliminate duplicates Z: 36 43.404 2.089 1.109 0.626 1.000 0.743 CB 1.479 36 residues pruned to eliminate duplicates Z: 38 40.099 2.096 1.111 0.606 0.946 0.676 CB 1.424 38 residues pruned to eliminate duplicates Z: 62 55.105 2.153 0.942 0.639 0.951 0.689 CB 1.558 62 residues pruned to eliminate duplicates Z: 34 35.127 2.055 0.992 0.607 0.970 0.697 CB 1.391 34 residues pruned to eliminate duplicates Z: 35 45.830 2.172 1.105 0.604 0.971 0.794 CB 1.604 36 residues pruned to eliminate duplicates Z: 19 54.611 2.348 1.317 0.893 1.000 0.944 CB 1.698 23 residues pruned to eliminate duplicates Z: 19 53.013 2.333 1.304 0.892 1.000 0.889 CA 1.670 19 residues pruned to eliminate duplicates Z: 37 42.383 2.101 1.029 0.617 0.944 0.722 CB 1.570 37 residues pruned to eliminate duplicates Z: 38 42.601 2.109 1.020 0.577 0.946 0.757 CA 1.615 38 residues pruned to eliminate duplicates Z: 37 44.486 2.091 1.124 0.639 1.000 0.806 CB 1.466 37 residues pruned to eliminate duplicates Z: 22 43.965 2.245 1.047 0.815 0.952 0.810 CA 1.667 22 residues pruned to eliminate duplicates 226 residues left after pruning, divided into chains as follows: A: 7 B: 116 C: 103 CC for partial structure against native data = 40.83 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.463, Connect. = 0.725 for dens.mod. cycle 1 = 0.300, Contrast = 0.539, Connect. = 0.756 for dens.mod. cycle 2 = 0.300, Contrast = 0.636, Connect. = 0.784 for dens.mod. cycle 3 = 0.300, Contrast = 0.646, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.658, Connect. = 0.789 for dens.mod. cycle 5 = 0.300, Contrast = 0.664, Connect. = 0.790 for dens.mod. cycle 6 = 0.300, Contrast = 0.670, Connect. = 0.791 for dens.mod. cycle 7 = 0.300, Contrast = 0.674, Connect. = 0.792 for dens.mod. cycle 8 = 0.300, Contrast = 0.677, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.679, Connect. = 0.793 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1447 peaks > 0.5 sigma used to seed fragment search Space for about 333 unique residues taking solvent into account 308 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 31.386 2.103 0.806 0.876 0.933 0.733 CB 1.662 B: 18 22.755 2.078 0.814 0.828 0.765 0.706 CB 1.442 C: 16 38.814 2.121 1.004 0.867 1.000 0.600 CB 1.725 16 residues pruned to eliminate duplicates D: 20 51.155 2.292 1.182 0.889 1.000 0.789 CA 1.689 E: 18 48.371 2.213 1.261 0.901 1.000 0.824 CB 1.674 F: 20 40.515 2.233 1.201 0.824 0.947 0.632 CB 1.507 G: 20 38.828 2.207 1.073 0.825 1.000 0.684 CB 1.469 20 residues pruned to eliminate duplicates H: 20 48.995 2.295 1.213 0.858 1.000 0.789 CA 1.630 20 residues pruned to eliminate duplicates I: 20 43.272 2.285 1.042 0.869 0.947 0.789 CA 1.640 20 residues pruned to eliminate duplicates J: 17 35.092 2.046 0.925 0.868 1.000 0.688 CB 1.628 17 residues pruned to eliminate duplicates K: 19 51.307 2.326 1.197 0.899 1.000 0.778 CB 1.692 19 residues pruned to eliminate duplicates L: 19 47.709 2.317 1.135 0.889 0.944 0.889 CA 1.733 20 residues pruned to eliminate duplicates M: 18 55.703 2.390 1.415 0.901 1.000 0.882 CB 1.670 19 residues pruned to eliminate duplicates N: 20 45.612 2.312 1.080 0.879 0.947 0.737 CA 1.666 20 residues pruned to eliminate duplicates O: 18 40.458 2.260 0.841 0.948 1.000 1.000 CB 1.629 18 residues pruned to eliminate duplicates P: 20 34.413 2.259 0.723 0.821 0.947 0.737 CA 1.621 20 residues pruned to eliminate duplicates Q: 18 31.833 1.954 0.815 0.933 1.000 0.706 CA 1.519 R: 16 25.438 2.208 0.655 0.800 0.867 0.533 CB 1.596 18 residues pruned to eliminate duplicates S: 21 32.629 2.128 0.772 0.822 1.000 0.600 CB 1.464 21 residues pruned to eliminate duplicates T: 17 28.344 2.124 0.896 0.818 0.938 0.625 CB 1.424 16 residues pruned to eliminate duplicates U: 17 34.232 2.256 0.901 0.842 0.938 0.688 CB 1.586 17 residues pruned to eliminate duplicates V: 46 42.101 2.159 0.895 0.578 0.889 0.622 CB 1.600 30 residues pruned to eliminate duplicates W: 17 14.326 2.014 0.572 0.564 1.000 0.500 CB 1.063 17 residues pruned to eliminate duplicates X: 16 32.236 2.307 0.609 0.828 1.000 0.733 CB 1.689 16 residues pruned to eliminate duplicates Y: 8 18.398 2.261 0.526 0.901 1.000 0.857 CB 1.438 Z: 23 31.289 2.051 0.862 0.844 0.909 0.818 CA 1.430 22 residues pruned to eliminate duplicates Z: 16 26.285 2.242 0.385 0.845 1.000 0.667 CB 1.625 16 residues pruned to eliminate duplicates Z: 16 31.160 2.200 0.792 0.875 0.933 0.800 CB 1.590 16 residues pruned to eliminate duplicates Z: 19 49.588 2.343 1.162 0.863 1.000 0.889 CB 1.693 19 residues pruned to eliminate duplicates Z: 19 51.150 2.323 1.223 0.854 1.000 0.833 CB 1.725 18 residues pruned to eliminate duplicates Z: 16 29.214 2.082 0.666 0.868 1.000 0.867 CA 1.590 16 residues pruned to eliminate duplicates Z: 19 20.992 2.166 0.715 0.429 0.944 0.611 CB 1.519 Z: 18 47.077 2.241 1.343 0.923 0.941 0.882 CA 1.624 18 residues pruned to eliminate duplicates Z: 19 45.529 2.341 1.135 0.864 0.944 0.778 CA 1.666 19 residues pruned to eliminate duplicates Z: 10 18.684 2.055 0.892 0.849 0.889 0.667 CB 1.335 8 residues pruned to eliminate duplicates Z: 20 40.505 2.224 1.188 0.838 0.947 0.579 CB 1.507 20 residues pruned to eliminate duplicates Z: 17 32.398 1.948 0.871 0.944 1.000 0.562 CA 1.539 17 residues pruned to eliminate duplicates Z: 80 63.303 2.207 0.986 0.617 0.924 0.709 CB 1.574 75 residues pruned to eliminate duplicates Z: 27 25.273 2.036 0.672 0.583 0.885 0.538 CB 1.519 27 residues pruned to eliminate duplicates Z: 20 36.135 2.171 1.050 0.815 0.947 0.579 CB 1.495 20 residues pruned to eliminate duplicates Z: 18 22.830 2.087 0.638 0.769 0.882 0.647 CB 1.446 18 residues pruned to eliminate duplicates Z: 19 39.386 2.247 1.200 0.800 0.944 0.667 CB 1.530 19 residues pruned to eliminate duplicates Z: 18 32.253 1.951 0.811 0.955 1.000 0.882 CA 1.521 18 residues pruned to eliminate duplicates Z: 41 46.120 2.198 1.066 0.619 1.000 0.725 CB 1.435 20 residues pruned to eliminate duplicates Z: 85 58.971 2.252 0.944 0.579 0.917 0.690 CB 1.485 51 residues pruned to eliminate duplicates Z: 21 48.719 2.227 1.176 0.861 1.000 0.850 CB 1.652 21 residues pruned to eliminate duplicates Z: 62 55.498 2.176 0.939 0.633 0.934 0.721 CB 1.590 62 residues pruned to eliminate duplicates Z: 62 57.591 2.187 0.921 0.628 0.967 0.656 CB 1.608 62 residues pruned to eliminate duplicates Z: 19 36.182 2.234 1.073 0.845 0.944 0.833 CB 1.449 19 residues pruned to eliminate duplicates Z: 19 46.190 2.125 1.363 0.872 1.000 0.722 CB 1.580 19 residues pruned to eliminate duplicates Z: 18 32.905 1.932 0.846 0.925 1.000 0.529 CA 1.570 18 residues pruned to eliminate duplicates Z: 19 36.953 2.280 0.911 0.830 1.000 0.833 CB 1.502 19 residues pruned to eliminate duplicates Z: 64 51.168 2.275 0.775 0.607 0.921 0.667 CB 1.566 65 residues pruned to eliminate duplicates Z: 103 69.072 2.221 1.020 0.616 0.892 0.618 CB 1.531 103 residues pruned to eliminate duplicates Z: 18 33.182 1.943 0.871 0.927 1.000 0.588 CA 1.551 18 residues pruned to eliminate duplicates Z: 50 36.110 1.990 0.793 0.586 0.980 0.592 CB 1.359 39 residues pruned to eliminate duplicates Z: 38 33.874 2.167 0.812 0.525 0.892 0.649 CB 1.551 38 residues pruned to eliminate duplicates Z: 7 16.513 1.952 1.030 0.846 0.833 0.833 CB 1.517 7 residues pruned to eliminate duplicates Z: 7 21.548 2.309 0.700 0.903 1.000 0.667 CB 1.598 7 residues pruned to eliminate duplicates Z: 18 32.129 1.996 1.090 0.837 0.941 0.765 CA 1.485 18 residues pruned to eliminate duplicates Z: 15 33.952 2.217 0.655 0.872 1.000 0.786 CB 1.804 15 residues pruned to eliminate duplicates Z: 50 50.902 2.247 0.904 0.585 0.959 0.673 CB 1.634 50 residues pruned to eliminate duplicates Z: 18 47.697 2.213 1.431 0.912 0.941 0.941 CA 1.618 18 residues pruned to eliminate duplicates Z: 17 32.539 1.988 0.808 0.932 1.000 0.625 CA 1.581 17 residues pruned to eliminate duplicates Z: 18 46.777 2.193 1.317 0.939 1.000 0.647 CB 1.552 18 residues pruned to eliminate duplicates Z: 18 33.708 1.946 0.830 0.957 1.000 0.765 CB 1.575 18 residues pruned to eliminate duplicates Z: 19 54.804 2.336 1.345 0.868 1.000 0.611 CB 1.723 19 residues pruned to eliminate duplicates Z: 17 30.165 2.168 0.560 0.825 1.000 0.688 CB 1.683 17 residues pruned to eliminate duplicates Z: 82 56.353 2.202 0.896 0.525 0.926 0.667 CB 1.580 82 residues pruned to eliminate duplicates Z: 9 23.258 2.208 0.818 0.875 1.000 0.500 CB 1.490 9 residues pruned to eliminate duplicates Z: 17 19.996 2.158 0.839 0.565 0.812 0.625 CB 1.456 17 residues pruned to eliminate duplicates Z: 21 37.564 2.179 0.937 0.853 0.950 0.700 CB 1.549 21 residues pruned to eliminate duplicates Z: 18 39.865 2.302 0.991 0.884 1.000 0.765 CB 1.525 18 residues pruned to eliminate duplicates Z: 90 64.299 2.278 0.929 0.609 0.910 0.663 CB 1.537 90 residues pruned to eliminate duplicates Z: 11 15.661 2.061 0.900 0.556 0.800 0.800 CA 1.496 11 residues pruned to eliminate duplicates Z: 6 19.031 2.112 0.832 0.862 1.000 1.000 CB 1.614 6 residues pruned to eliminate duplicates Z: 11 16.108 1.869 1.041 0.499 0.900 0.500 CB 1.485 11 residues pruned to eliminate duplicates Z: 18 22.355 1.972 0.679 0.772 0.882 0.765 CA 1.459 18 residues pruned to eliminate duplicates Z: 12 19.049 2.197 0.639 0.518 0.909 0.727 CB 1.723 12 residues pruned to eliminate duplicates Z: 41 36.667 2.205 0.780 0.558 0.900 0.675 CB 1.552 41 residues pruned to eliminate duplicates Z: 37 43.760 2.163 0.946 0.612 0.972 0.750 CA 1.602 37 residues pruned to eliminate duplicates Z: 20 42.404 2.236 1.244 0.828 0.947 0.632 CB 1.540 20 residues pruned to eliminate duplicates Z: 7 15.950 1.991 0.770 0.837 1.000 0.833 CB 1.382 7 residues pruned to eliminate duplicates Z: 20 41.199 2.215 1.193 0.846 0.947 0.737 CB 1.525 20 residues pruned to eliminate duplicates Z: 50 51.836 2.234 0.906 0.626 0.959 0.653 CB 1.610 50 residues pruned to eliminate duplicates Z: 18 46.412 2.259 1.139 0.944 1.000 0.765 CB 1.614 18 residues pruned to eliminate duplicates Z: 34 31.418 2.204 0.671 0.544 0.909 0.667 CB 1.564 35 residues pruned to eliminate duplicates Z: 7 13.951 1.675 0.992 0.889 1.000 1.000 CA 1.229 7 residues pruned to eliminate duplicates Z: 60 50.166 2.211 0.966 0.585 0.915 0.678 CB 1.512 60 residues pruned to eliminate duplicates Z: 75 55.556 2.168 0.962 0.614 0.932 0.608 CB 1.462 27 residues pruned to eliminate duplicates Z: 24 15.786 2.027 0.723 0.295 0.870 0.522 CB 1.364 24 residues pruned to eliminate duplicates Z: 17 30.298 2.172 0.794 0.791 0.938 0.625 CB 1.606 17 residues pruned to eliminate duplicates Z: 8 6.612 1.909 0.704 0.492 0.714 0.714 CB 1.084 8 residues pruned to eliminate duplicates Z: 18 53.195 2.342 1.477 0.871 1.000 0.706 CB 1.622 18 residues pruned to eliminate duplicates Z: 58 49.323 2.238 0.863 0.612 0.912 0.526 CB 1.544 50 residues pruned to eliminate duplicates Z: 8 18.454 2.202 0.933 0.806 0.857 0.571 CB 1.463 8 residues pruned to eliminate duplicates Z: 19 36.131 2.274 0.847 0.831 1.000 0.667 CB 1.523 19 residues pruned to eliminate duplicates Z: 7 4.509 1.712 0.270 0.393 0.833 0.500 N 1.138 7 residues pruned to eliminate duplicates Z: 52 46.069 2.188 0.960 0.545 0.922 0.647 CB 1.562 51 residues pruned to eliminate duplicates Z: 77 54.438 2.134 0.889 0.566 0.947 0.645 CB 1.533 77 residues pruned to eliminate duplicates Z: 19 28.518 1.877 0.785 0.895 0.944 0.833 CB 1.524 19 residues pruned to eliminate duplicates Z: 20 43.435 2.103 1.368 0.896 0.947 0.684 CB 1.513 20 residues pruned to eliminate duplicates Z: 6 4.488 1.674 0.850 0.296 0.800 0.600 N 1.017 Z: 15 32.273 2.164 0.835 0.849 0.929 0.714 CA 1.735 15 residues pruned to eliminate duplicates Z: 62 57.409 2.197 0.880 0.633 0.934 0.656 CB 1.682 62 residues pruned to eliminate duplicates Z: 38 38.936 2.119 0.921 0.583 0.946 0.676 CA 1.535 38 residues pruned to eliminate duplicates Z: 16 34.668 2.304 0.682 0.821 1.000 0.800 CB 1.749 16 residues pruned to eliminate duplicates Z: 43 31.986 2.043 0.751 0.478 0.929 0.643 CA 1.520 43 residues pruned to eliminate duplicates Z: 8 22.687 2.286 0.733 0.905 1.000 0.857 CB 1.541 8 residues pruned to eliminate duplicates Z: 18 31.811 1.934 0.782 0.940 1.000 0.706 CB 1.555 18 residues pruned to eliminate duplicates Z: 69 57.184 2.275 0.849 0.620 0.926 0.706 CB 1.588 14 residues pruned to eliminate duplicates Z: 47 48.471 2.212 1.052 0.636 0.957 0.783 CB 1.449 47 residues pruned to eliminate duplicates Z: 39 29.629 1.947 0.851 0.634 0.947 0.579 CB 1.241 39 residues pruned to eliminate duplicates Z: 19 32.148 1.868 0.866 0.940 1.000 0.500 CA 1.510 19 residues pruned to eliminate duplicates Z: 17 28.571 2.061 0.713 0.879 0.875 0.750 CB 1.676 17 residues pruned to eliminate duplicates Z: 20 34.448 2.174 0.866 0.819 1.000 0.789 CB 1.477 20 residues pruned to eliminate duplicates Z: 49 37.754 2.018 0.784 0.603 1.000 0.604 CB 1.372 49 residues pruned to eliminate duplicates Z: 6 15.849 1.933 0.692 0.881 1.000 1.000 CA 1.569 6 residues pruned to eliminate duplicates Z: 43 34.448 2.164 0.724 0.523 0.952 0.643 CB 1.462 43 residues pruned to eliminate duplicates Z: 11 21.482 2.296 1.078 0.478 0.900 0.800 CB 1.617 11 residues pruned to eliminate duplicates Z: 8 21.472 2.264 0.825 0.885 1.000 0.714 CB 1.419 8 residues pruned to eliminate duplicates Z: 16 29.394 2.042 0.770 0.835 0.933 0.667 CB 1.685 16 residues pruned to eliminate duplicates Z: 20 32.098 2.207 0.669 0.822 1.000 0.737 CB 1.512 20 residues pruned to eliminate duplicates Z: 36 40.219 2.085 0.894 0.618 0.971 0.743 CB 1.585 36 residues pruned to eliminate duplicates Z: 35 47.629 2.208 0.978 0.621 1.000 0.647 CA 1.668 35 residues pruned to eliminate duplicates Z: 20 36.598 2.181 1.234 0.865 0.842 0.474 CB 1.499 20 residues pruned to eliminate duplicates Z: 43 50.041 2.194 0.990 0.641 0.952 0.619 CB 1.628 43 residues pruned to eliminate duplicates Z: 58 52.093 2.246 0.907 0.598 0.947 0.649 CB 1.549 58 residues pruned to eliminate duplicates Z: 6 3.731 1.587 0.007 0.420 1.000 0.400 C 1.135 Z: 43 44.915 2.123 0.896 0.587 1.000 0.714 CA 1.584 43 residues pruned to eliminate duplicates Z: 36 33.145 2.083 0.854 0.567 0.886 0.686 CB 1.535 36 residues pruned to eliminate duplicates Z: 17 26.442 2.064 0.650 0.803 0.875 0.688 CB 1.703 17 residues pruned to eliminate duplicates Z: 82 56.107 2.186 0.829 0.571 0.926 0.716 CB 1.573 82 residues pruned to eliminate duplicates Z: 10 18.535 2.187 0.867 0.635 0.889 0.667 CB 1.499 10 residues pruned to eliminate duplicates Z: 18 27.243 1.885 0.562 0.948 1.000 0.941 CB 1.550 18 residues pruned to eliminate duplicates Z: 22 43.569 2.214 1.207 0.860 0.952 0.476 CB 1.502 22 residues pruned to eliminate duplicates Z: 18 31.287 1.927 0.768 0.940 1.000 0.824 CA 1.548 18 residues pruned to eliminate duplicates Z: 18 21.722 1.893 0.427 0.927 1.000 0.941 CA 1.366 18 residues pruned to eliminate duplicates Z: 24 17.689 2.024 0.732 0.345 0.957 0.609 CB 1.303 24 residues pruned to eliminate duplicates Z: 19 28.218 2.162 0.924 0.792 0.944 0.444 CB 1.311 19 residues pruned to eliminate duplicates Z: 17 29.770 2.004 0.664 0.958 1.000 1.000 CA 1.531 17 residues pruned to eliminate duplicates Z: 32 36.603 2.180 0.757 0.648 0.935 0.710 CB 1.598 32 residues pruned to eliminate duplicates Z: 39 36.642 2.141 0.961 0.531 0.947 0.658 CB 1.450 39 residues pruned to eliminate duplicates Z: 6 16.536 1.895 0.809 0.873 1.000 1.000 CB 1.571 6 residues pruned to eliminate duplicates Z: 36 50.653 2.225 1.009 0.626 1.000 0.771 CA 1.701 36 residues pruned to eliminate duplicates Z: 36 45.030 2.150 1.146 0.587 0.943 0.743 CA 1.609 36 residues pruned to eliminate duplicates Z: 13 6.669 1.747 0.400 0.404 0.667 0.333 CB 1.305 13 residues pruned to eliminate duplicates Z: 18 27.707 1.915 0.616 0.949 1.000 0.824 CA 1.498 18 residues pruned to eliminate duplicates Z: 10 22.268 2.171 1.015 0.847 0.889 0.778 CB 1.418 10 residues pruned to eliminate duplicates Z: 22 24.827 2.091 0.965 0.417 0.952 0.619 CB 1.509 22 residues pruned to eliminate duplicates Z: 19 49.426 2.290 1.234 0.879 1.000 0.722 CB 1.651 19 residues pruned to eliminate duplicates Z: 9 19.399 2.094 1.029 0.829 0.875 0.750 CA 1.389 9 residues pruned to eliminate duplicates Z: 18 44.792 2.351 1.033 0.882 1.000 0.647 CB 1.646 18 residues pruned to eliminate duplicates Z: 21 36.748 2.130 1.039 0.806 0.950 0.550 CB 1.524 21 residues pruned to eliminate duplicates Z: 41 35.523 2.155 0.661 0.564 0.925 0.700 CB 1.594 41 residues pruned to eliminate duplicates Z: 8 16.396 2.251 0.367 0.838 1.000 0.857 CA 1.505 8 residues pruned to eliminate duplicates Z: 11 12.412 1.913 0.525 0.828 0.800 0.800 CB 1.267 11 residues pruned to eliminate duplicates Z: 75 51.240 2.198 0.933 0.555 0.865 0.608 CB 1.537 75 residues pruned to eliminate duplicates Z: 44 31.147 1.901 0.900 0.651 0.953 0.558 CB 1.198 36 residues pruned to eliminate duplicates Z: 59 50.594 2.218 0.871 0.597 0.914 0.621 CB 1.597 59 residues pruned to eliminate duplicates Z: 17 27.613 2.030 0.722 0.802 1.000 0.500 CB 1.516 17 residues pruned to eliminate duplicates Z: 51 52.903 2.210 1.035 0.613 0.940 0.600 CB 1.590 51 residues pruned to eliminate duplicates Z: 35 39.076 2.154 0.994 0.620 0.941 0.735 CB 1.480 35 residues pruned to eliminate duplicates Z: 19 42.117 2.258 0.923 0.860 1.000 0.556 CB 1.681 19 residues pruned to eliminate duplicates Z: 20 27.704 2.170 0.707 0.841 0.895 0.684 CB 1.430 20 residues pruned to eliminate duplicates Z: 17 28.387 2.044 0.824 0.836 0.938 0.562 CA 1.521 17 residues pruned to eliminate duplicates Z: 38 30.977 2.083 0.774 0.491 0.946 0.622 CB 1.470 38 residues pruned to eliminate duplicates Z: 22 49.311 2.213 1.312 0.825 1.000 0.524 CB 1.587 22 residues pruned to eliminate duplicates Z: 21 35.566 1.972 1.077 0.856 1.000 0.700 CB 1.432 21 residues pruned to eliminate duplicates Z: 19 33.588 2.231 0.805 0.848 0.944 0.833 CB 1.544 19 residues pruned to eliminate duplicates Z: 20 15.475 1.840 0.796 0.490 0.789 0.579 CB 1.374 20 residues pruned to eliminate duplicates Z: 27 15.398 1.972 0.364 0.413 0.923 0.462 CB 1.333 27 residues pruned to eliminate duplicates Z: 17 20.229 2.070 0.592 0.815 0.938 0.562 CB 1.246 17 residues pruned to eliminate duplicates Z: 43 37.046 2.071 0.900 0.602 0.905 0.667 CB 1.457 43 residues pruned to eliminate duplicates Z: 80 62.754 2.242 0.962 0.596 0.924 0.633 CB 1.585 80 residues pruned to eliminate duplicates Z: 46 51.082 2.209 0.932 0.660 0.978 0.644 CB 1.573 46 residues pruned to eliminate duplicates Z: 51 32.581 1.977 0.749 0.516 0.980 0.540 CB 1.338 51 residues pruned to eliminate duplicates Z: 15 22.817 2.109 0.929 0.648 0.929 0.786 CB 1.406 15 residues pruned to eliminate duplicates Z: 19 12.806 1.937 0.617 0.353 0.778 0.611 CA 1.454 19 residues pruned to eliminate duplicates Z: 42 34.079 2.116 0.868 0.542 0.902 0.683 CB 1.432 42 residues pruned to eliminate duplicates Z: 10 13.899 2.113 0.322 0.828 0.889 0.889 CB 1.406 10 residues pruned to eliminate duplicates Z: 8 3.376 1.686 0.960 0.461 0.714 0.714 CB 0.563 Z: 35 44.993 2.188 0.982 0.632 0.971 0.794 CA 1.619 35 residues pruned to eliminate duplicates Z: 19 27.450 1.992 0.778 0.833 0.944 0.778 CB 1.451 19 residues pruned to eliminate duplicates Z: 46 41.143 2.114 0.935 0.547 0.978 0.622 CB 1.465 46 residues pruned to eliminate duplicates Z: 18 29.707 1.980 0.743 0.894 1.000 0.824 CB 1.497 18 residues pruned to eliminate duplicates Z: 37 38.512 2.150 0.852 0.596 0.944 0.722 CB 1.558 37 residues pruned to eliminate duplicates Z: 56 46.183 2.147 0.903 0.557 0.945 0.582 CB 1.525 56 residues pruned to eliminate duplicates Z: 20 32.831 2.159 1.031 0.801 0.947 0.684 CB 1.393 20 residues pruned to eliminate duplicates Z: 13 21.788 2.100 0.794 0.644 0.917 0.667 CA 1.592 13 residues pruned to eliminate duplicates Z: 67 53.973 2.248 0.911 0.611 0.909 0.576 CB 1.531 67 residues pruned to eliminate duplicates Z: 14 14.281 1.884 0.725 0.656 0.846 0.615 CB 1.245 14 residues pruned to eliminate duplicates Z: 78 57.147 2.246 0.869 0.596 0.909 0.701 CB 1.557 78 residues pruned to eliminate duplicates Z: 16 31.132 2.297 0.818 0.703 1.000 0.600 CB 1.600 16 residues pruned to eliminate duplicates Z: 18 24.064 1.912 0.659 0.916 0.882 0.765 CA 1.473 18 residues pruned to eliminate duplicates Z: 50 36.429 2.013 0.787 0.582 0.980 0.571 CB 1.365 50 residues pruned to eliminate duplicates Z: 19 50.120 2.351 1.059 0.919 1.000 0.944 CA 1.719 19 residues pruned to eliminate duplicates Z: 9 3.911 1.631 0.643 0.236 0.625 0.250 CA 1.122 9 residues pruned to eliminate duplicates Z: 17 22.668 2.069 0.579 0.745 0.938 0.625 CA 1.486 17 residues pruned to eliminate duplicates Z: 20 39.355 2.242 0.885 0.864 0.947 0.895 CB 1.653 20 residues pruned to eliminate duplicates Z: 60 48.491 2.147 0.771 0.594 0.932 0.644 CB 1.628 60 residues pruned to eliminate duplicates Z: 8 11.498 1.712 0.700 0.794 0.857 0.571 CB 1.346 8 residues pruned to eliminate duplicates Z: 37 43.332 2.174 1.024 0.599 0.972 0.750 CB 1.536 37 residues pruned to eliminate duplicates Z: 19 49.141 2.298 1.281 0.874 1.000 0.833 CB 1.608 19 residues pruned to eliminate duplicates Z: 24 21.297 2.166 0.540 0.419 0.957 0.609 CB 1.515 24 residues pruned to eliminate duplicates Z: 19 20.612 2.161 0.862 0.364 0.944 0.611 CB 1.480 19 residues pruned to eliminate duplicates Z: 18 38.813 2.314 0.963 0.900 1.000 0.824 CB 1.480 18 residues pruned to eliminate duplicates Z: 18 26.204 2.146 0.557 0.811 0.941 0.647 CA 1.542 18 residues pruned to eliminate duplicates Z: 9 23.944 2.228 0.809 0.816 1.000 0.875 CB 1.597 9 residues pruned to eliminate duplicates Z: 37 41.423 2.207 1.028 0.596 0.917 0.750 CB 1.535 37 residues pruned to eliminate duplicates Z: 37 49.567 2.197 1.047 0.740 0.972 0.694 CB 1.523 37 residues pruned to eliminate duplicates Z: 6 2.663 1.484 0.414 0.296 1.000 0.600 CB 0.713 Z: 19 42.926 2.311 1.146 0.853 0.889 0.833 CA 1.696 19 residues pruned to eliminate duplicates Z: 16 17.355 1.885 0.892 0.444 0.867 0.600 CB 1.535 16 residues pruned to eliminate duplicates Z: 36 43.638 2.237 0.933 0.618 0.971 0.714 CB 1.570 37 residues pruned to eliminate duplicates Z: 6 2.947 1.517 -0.041 0.833 1.000 0.600 CB 0.680 6 residues pruned to eliminate duplicates Z: 50 27.838 2.016 0.626 0.467 0.939 0.612 CB 1.336 50 residues pruned to eliminate duplicates Z: 36 42.059 2.191 0.951 0.634 0.971 0.714 CB 1.511 36 residues pruned to eliminate duplicates Z: 63 56.439 2.199 0.895 0.643 0.935 0.661 CB 1.609 63 residues pruned to eliminate duplicates Z: 21 40.328 2.154 1.118 0.835 1.000 0.650 CB 1.480 21 residues pruned to eliminate duplicates Z: 17 49.303 2.196 1.369 0.935 1.000 0.750 CA 1.651 17 residues pruned to eliminate duplicates Z: 18 20.358 2.133 0.460 0.614 0.941 0.706 CB 1.512 18 residues pruned to eliminate duplicates Z: 11 22.102 2.203 0.725 0.632 1.000 0.800 CB 1.625 11 residues pruned to eliminate duplicates Z: 18 28.968 1.922 0.662 0.943 1.000 1.000 CB 1.524 18 residues pruned to eliminate duplicates Z: 32 26.249 1.894 0.774 0.716 0.968 0.484 CB 1.193 32 residues pruned to eliminate duplicates Z: 34 32.347 2.136 0.815 0.621 0.939 0.576 CB 1.380 34 residues pruned to eliminate duplicates Z: 34 45.025 2.176 1.059 0.707 0.909 0.636 CB 1.594 34 residues pruned to eliminate duplicates Z: 80 57.255 2.164 0.821 0.603 0.975 0.722 CB 1.520 27 residues pruned to eliminate duplicates Z: 9 9.952 1.662 0.724 0.641 1.000 0.750 CA 1.076 9 residues pruned to eliminate duplicates Z: 17 16.654 1.897 0.591 0.536 0.938 0.625 CB 1.420 17 residues pruned to eliminate duplicates Z: 24 32.455 2.228 0.843 0.713 0.913 0.696 CB 1.488 24 residues pruned to eliminate duplicates Z: 20 49.106 2.271 1.221 0.920 1.000 0.842 CA 1.573 20 residues pruned to eliminate duplicates 6 0.994 1.023 0.241 0.390 0.800 0.400 CB 0.492 ? Z: 42 34.170 2.161 0.769 0.583 0.902 0.732 CB 1.428 42 residues pruned to eliminate duplicates Z: 15 10.513 1.647 0.661 0.295 0.929 0.643 CA 1.390 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 4.363 1.381 0.283 0.603 1.000 0.714 CB 0.844 8 residues pruned to eliminate duplicates Z: 7 4.841 1.490 0.368 0.708 1.000 0.833 CB 0.802 7 residues pruned to eliminate duplicates Z: 8 3.872 1.368 0.410 0.558 1.000 0.571 CB 0.717 9 residues pruned to eliminate duplicates Z: 7 4.850 1.450 0.350 0.738 1.000 0.667 CB 0.816 7 residues pruned to eliminate duplicates Z: 7 4.366 1.455 0.248 0.816 1.000 0.667 CB 0.746 7 residues pruned to eliminate duplicates Z: 58 54.047 2.255 0.948 0.610 0.930 0.614 CB 1.580 58 residues pruned to eliminate duplicates Z: 47 48.314 2.179 0.987 0.662 0.913 0.696 CB 1.551 47 residues pruned to eliminate duplicates Z: 55 59.467 2.259 1.003 0.633 0.981 0.648 CB 1.609 55 residues pruned to eliminate duplicates Z: 56 45.841 2.170 0.916 0.561 0.891 0.545 CB 1.573 56 residues pruned to eliminate duplicates Z: 91 63.387 2.180 0.985 0.586 0.922 0.633 CB 1.542 176 residues pruned to eliminate duplicates Z: 6 3.873 1.505 0.924 0.259 0.800 0.400 CB 0.986 6 residues pruned to eliminate duplicates Z: 60 51.318 2.217 0.972 0.580 0.932 0.610 CB 1.517 60 residues pruned to eliminate duplicates Z: 119 72.292 2.255 0.943 0.590 0.890 0.661 CB 1.566 119 residues pruned to eliminate duplicates Z: 59 51.084 2.245 0.895 0.573 0.931 0.569 CB 1.579 59 residues pruned to eliminate duplicates Z: 13 16.323 2.242 0.884 0.350 0.833 0.583 CB 1.574 13 residues pruned to eliminate duplicates Z: 58 48.549 2.201 0.942 0.573 0.895 0.632 CB 1.568 58 residues pruned to eliminate duplicates Z: 60 47.705 2.215 0.897 0.578 0.915 0.610 CB 1.498 60 residues pruned to eliminate duplicates Z: 59 56.096 2.244 1.000 0.603 0.948 0.707 CB 1.568 59 residues pruned to eliminate duplicates Z: 58 56.461 2.271 0.945 0.604 0.965 0.632 CB 1.590 58 residues pruned to eliminate duplicates Z: 55 54.188 2.257 0.901 0.629 0.944 0.648 CB 1.612 55 residues pruned to eliminate duplicates Z: 59 43.201 2.179 0.891 0.543 0.897 0.483 CB 1.472 59 residues pruned to eliminate duplicates Z: 44 41.256 2.160 0.924 0.558 0.907 0.512 CB 1.578 44 residues pruned to eliminate duplicates Z: 83 60.074 2.193 0.909 0.554 0.939 0.646 CB 1.600 83 residues pruned to eliminate duplicates Z: 12 13.630 2.241 0.374 0.407 1.000 0.364 CB 1.472 12 residues pruned to eliminate duplicates Z: 52 41.348 2.183 0.821 0.556 0.863 0.588 CB 1.599 52 residues pruned to eliminate duplicates Z: 59 50.248 2.236 0.848 0.596 0.931 0.552 CB 1.564 59 residues pruned to eliminate duplicates Z: 58 51.987 2.245 0.941 0.608 0.912 0.667 CB 1.563 58 residues pruned to eliminate duplicates Z: 33 22.008 2.123 0.595 0.372 0.906 0.531 CB 1.454 33 residues pruned to eliminate duplicates Z: 59 49.250 2.201 0.879 0.584 0.948 0.655 CB 1.521 59 residues pruned to eliminate duplicates Z: 60 47.005 2.202 0.872 0.574 0.915 0.593 CB 1.510 60 residues pruned to eliminate duplicates Z: 69 52.454 2.247 0.798 0.599 0.926 0.647 CB 1.547 69 residues pruned to eliminate duplicates Z: 108 62.893 2.169 0.894 0.614 0.897 0.626 CB 1.480 108 residues pruned to eliminate duplicates Z: 114 70.114 2.249 0.959 0.571 0.920 0.611 CB 1.519 114 residues pruned to eliminate duplicates Z: 24 30.342 2.348 0.795 0.623 0.957 0.565 CB 1.397 24 residues pruned to eliminate duplicates Z: 111 78.755 2.272 1.010 0.624 0.955 0.591 CB 1.533 111 residues pruned to eliminate duplicates Z: 113 72.096 2.255 0.915 0.586 0.938 0.670 CB 1.550 113 residues pruned to eliminate duplicates Z: 40 41.108 2.231 0.811 0.640 0.923 0.538 CB 1.547 40 residues pruned to eliminate duplicates Z: 113 72.843 2.233 0.907 0.611 0.938 0.634 CB 1.552 113 residues pruned to eliminate duplicates Z: 89 54.538 2.216 0.833 0.496 0.920 0.557 CB 1.562 89 residues pruned to eliminate duplicates Z: 90 64.119 2.267 0.922 0.613 0.921 0.472 CB 1.521 90 residues pruned to eliminate duplicates Z: 63 51.497 2.267 0.839 0.616 0.919 0.629 CB 1.530 63 residues pruned to eliminate duplicates Z: 71 55.388 2.275 0.903 0.603 0.929 0.629 CB 1.493 71 residues pruned to eliminate duplicates Z: 65 63.915 2.292 1.085 0.621 0.938 0.750 CB 1.592 65 residues pruned to eliminate duplicates Z: 30 40.434 2.347 1.051 0.657 0.897 0.586 CB 1.504 30 residues pruned to eliminate duplicates Z: 87 69.397 2.287 0.999 0.613 0.942 0.570 CB 1.562 87 residues pruned to eliminate duplicates Z: 70 52.869 2.246 0.800 0.580 0.928 0.623 CB 1.573 70 residues pruned to eliminate duplicates Z: 49 45.167 2.224 0.891 0.600 0.917 0.729 CB 1.537 49 residues pruned to eliminate duplicates Z: 16 22.652 2.300 0.887 0.594 0.867 0.667 CB 1.422 16 residues pruned to eliminate duplicates Z: 74 49.838 2.274 0.828 0.543 0.863 0.616 CB 1.559 74 residues pruned to eliminate duplicates Z: 50 42.935 2.176 0.895 0.564 0.898 0.673 CB 1.557 50 residues pruned to eliminate duplicates Z: 37 42.927 2.315 0.766 0.653 0.972 0.694 CB 1.561 37 residues pruned to eliminate duplicates Z: 87 68.149 2.275 0.967 0.636 0.930 0.616 CB 1.553 87 residues pruned to eliminate duplicates Z: 44 40.679 2.213 0.836 0.564 0.953 0.674 CB 1.505 44 residues pruned to eliminate duplicates Z: 47 40.291 2.203 0.833 0.565 0.935 0.674 CB 1.478 47 residues pruned to eliminate duplicates Z: 78 47.907 2.165 0.713 0.510 0.922 0.662 CB 1.580 78 residues pruned to eliminate duplicates Z: 8 9.331 2.126 1.125 0.491 0.714 0.714 CB 1.103 8 residues pruned to eliminate duplicates Z: 70 52.321 2.176 0.948 0.558 0.899 0.623 CB 1.564 70 residues pruned to eliminate duplicates Z: 46 38.403 2.197 0.806 0.568 0.889 0.689 CB 1.520 46 residues pruned to eliminate duplicates Z: 47 40.911 2.228 0.899 0.562 0.870 0.587 CB 1.544 47 residues pruned to eliminate duplicates Z: 44 36.953 2.198 0.822 0.517 0.907 0.581 CB 1.526 44 residues pruned to eliminate duplicates Z: 37 38.915 2.186 0.987 0.555 0.889 0.639 CB 1.593 37 residues pruned to eliminate duplicates Z: 47 37.565 2.188 0.707 0.586 0.913 0.543 CB 1.495 47 residues pruned to eliminate duplicates Z: 38 33.338 2.166 0.793 0.523 0.919 0.649 CB 1.501 38 residues pruned to eliminate duplicates Z: 42 43.075 2.246 0.901 0.565 0.927 0.683 CB 1.596 42 residues pruned to eliminate duplicates Z: 37 31.667 2.161 0.671 0.531 0.917 0.722 CB 1.546 37 residues pruned to eliminate duplicates Z: 44 29.220 2.139 0.505 0.493 0.930 0.651 CB 1.498 44 residues pruned to eliminate duplicates Z: 76 45.506 2.130 0.782 0.537 0.920 0.680 CB 1.451 76 residues pruned to eliminate duplicates Z: 45 39.832 2.157 0.827 0.568 0.955 0.682 CB 1.495 45 residues pruned to eliminate duplicates Z: 36 41.150 2.260 0.839 0.596 0.943 0.686 CB 1.620 36 residues pruned to eliminate duplicates Z: 37 37.331 2.191 0.828 0.555 0.917 0.722 CB 1.606 37 residues pruned to eliminate duplicates Z: 45 35.961 2.182 0.707 0.531 0.932 0.659 CB 1.514 45 residues pruned to eliminate duplicates Z: 34 26.962 2.071 0.813 0.506 0.879 0.606 CB 1.414 34 residues pruned to eliminate duplicates Z: 43 37.949 2.158 0.850 0.566 0.952 0.619 CB 1.444 43 residues pruned to eliminate duplicates Z: 37 37.413 2.195 0.826 0.560 0.917 0.639 CB 1.601 37 residues pruned to eliminate duplicates Z: 35 32.425 2.194 0.702 0.589 0.853 0.765 CB 1.603 35 residues pruned to eliminate duplicates Z: 38 36.321 2.176 0.734 0.541 0.946 0.730 CB 1.608 38 residues pruned to eliminate duplicates Z: 36 39.154 2.197 0.894 0.561 0.943 0.800 CB 1.589 36 residues pruned to eliminate duplicates Z: 89 60.050 2.142 0.934 0.599 0.955 0.659 CB 1.473 89 residues pruned to eliminate duplicates Z: 36 35.687 2.217 0.867 0.561 0.886 0.629 CB 1.551 36 residues pruned to eliminate duplicates Z: 47 49.959 2.226 0.998 0.604 0.957 0.652 CB 1.568 47 residues pruned to eliminate duplicates Z: 66 52.999 2.243 0.842 0.595 0.938 0.662 CB 1.548 66 residues pruned to eliminate duplicates Z: 37 35.681 2.202 0.915 0.540 0.889 0.639 CB 1.525 37 residues pruned to eliminate duplicates Z: 38 39.895 2.180 1.028 0.551 0.946 0.622 CB 1.492 38 residues pruned to eliminate duplicates Z: 41 35.379 2.077 0.872 0.546 0.925 0.575 CB 1.487 41 residues pruned to eliminate duplicates Z: 47 38.961 2.061 0.971 0.543 0.978 0.674 CB 1.385 47 residues pruned to eliminate duplicates Z: 35 41.940 2.215 1.036 0.609 0.912 0.588 CB 1.577 35 residues pruned to eliminate duplicates Z: 37 42.023 2.186 1.023 0.574 0.944 0.722 CB 1.561 37 residues pruned to eliminate duplicates Z: 36 38.867 2.198 1.031 0.577 0.914 0.657 CB 1.495 36 residues pruned to eliminate duplicates Z: 91 67.406 2.225 0.938 0.643 0.956 0.689 CB 1.509 91 residues pruned to eliminate duplicates Z: 50 37.399 2.088 0.876 0.557 0.898 0.571 CB 1.438 50 residues pruned to eliminate duplicates Z: 104 58.646 2.151 0.827 0.576 0.903 0.660 CB 1.514 58 residues pruned to eliminate duplicates Z: 10 16.739 2.059 0.828 0.757 0.889 0.889 CB 1.326 10 residues pruned to eliminate duplicates Z: 62 45.281 2.176 0.829 0.558 0.902 0.639 CB 1.527 62 residues pruned to eliminate duplicates Z: 46 50.446 2.251 0.860 0.645 0.956 0.711 CB 1.642 46 residues pruned to eliminate duplicates Z: 60 47.082 2.215 0.822 0.581 0.898 0.644 CB 1.564 60 residues pruned to eliminate duplicates Z: 11 20.303 2.182 0.720 0.633 1.000 0.800 CB 1.510 11 residues pruned to eliminate duplicates Z: 61 50.861 2.216 0.755 0.580 0.950 0.650 CB 1.645 61 residues pruned to eliminate duplicates Z: 12 15.184 2.095 0.809 0.570 0.818 0.455 CB 1.380 12 residues pruned to eliminate duplicates Z: 61 46.255 2.186 0.803 0.566 0.933 0.683 CB 1.523 61 residues pruned to eliminate duplicates Z: 56 44.018 2.192 0.755 0.606 0.873 0.673 CB 1.598 56 residues pruned to eliminate duplicates Z: 103 61.296 2.204 0.823 0.597 0.922 0.686 CB 1.495 105 residues pruned to eliminate duplicates Z: 22 44.151 2.103 1.255 0.802 1.000 0.857 CA 1.560 22 residues pruned to eliminate duplicates Z: 59 54.223 2.252 0.874 0.606 0.948 0.707 CB 1.608 59 residues pruned to eliminate duplicates Z: 59 49.612 2.190 0.838 0.600 0.948 0.638 CB 1.552 59 residues pruned to eliminate duplicates Z: 46 58.257 2.243 1.002 0.685 0.978 0.711 CB 1.669 46 residues pruned to eliminate duplicates Z: 59 51.239 2.238 0.845 0.590 0.931 0.690 CB 1.607 59 residues pruned to eliminate duplicates Z: 52 47.265 2.237 0.901 0.557 0.941 0.706 CB 1.564 52 residues pruned to eliminate duplicates Z: 60 46.811 2.204 0.827 0.567 0.898 0.525 CB 1.579 60 residues pruned to eliminate duplicates Z: 47 45.492 2.223 0.864 0.643 0.913 0.587 CB 1.551 47 residues pruned to eliminate duplicates Z: 89 56.644 2.180 0.859 0.566 0.920 0.716 CB 1.519 89 residues pruned to eliminate duplicates Z: 59 50.403 2.233 0.874 0.573 0.931 0.569 CB 1.583 59 residues pruned to eliminate duplicates Z: 125 69.246 2.177 0.882 0.579 0.919 0.581 CB 1.530 125 residues pruned to eliminate duplicates Z: 47 51.155 2.220 0.954 0.672 0.935 0.565 CB 1.587 47 residues pruned to eliminate duplicates Z: 58 51.419 2.243 0.865 0.579 0.947 0.579 CB 1.593 58 residues pruned to eliminate duplicates Z: 50 50.629 2.241 0.900 0.587 0.980 0.633 CB 1.596 50 residues pruned to eliminate duplicates Z: 53 47.550 2.187 0.934 0.567 0.923 0.577 CB 1.583 53 residues pruned to eliminate duplicates Z: 59 49.274 2.242 0.858 0.586 0.931 0.603 CB 1.536 59 residues pruned to eliminate duplicates Z: 59 54.496 2.246 0.955 0.585 0.948 0.586 CB 1.584 59 residues pruned to eliminate duplicates Z: 55 54.927 2.244 0.966 0.622 0.963 0.667 CB 1.568 55 residues pruned to eliminate duplicates Z: 49 34.204 2.044 0.652 0.574 0.958 0.625 CB 1.420 Z: 18 30.999 1.929 0.774 0.934 1.000 0.647 CB 1.532 18 residues pruned to eliminate duplicates Z: 18 32.876 1.950 0.927 0.926 1.000 0.647 CA 1.488 19 residues pruned to eliminate duplicates Z: 19 32.151 1.885 0.962 0.919 1.000 0.722 CB 1.444 19 residues pruned to eliminate duplicates Z: 20 31.234 1.978 0.854 0.849 0.947 0.842 CA 1.529 19 residues pruned to eliminate duplicates Z: 20 27.186 1.942 0.739 0.848 0.947 0.474 CB 1.446 20 residues pruned to eliminate duplicates Z: 29 25.241 1.894 0.702 0.714 0.929 0.643 CB 1.312 29 residues pruned to eliminate duplicates Z: 28 25.471 1.815 0.768 0.736 1.000 0.444 CB 1.236 28 residues pruned to eliminate duplicates Z: 20 28.080 1.964 0.739 0.854 0.947 0.368 CB 1.471 20 residues pruned to eliminate duplicates Z: 49 37.683 2.048 0.805 0.575 0.979 0.562 CB 1.397 49 residues pruned to eliminate duplicates Z: 19 30.051 1.910 0.782 0.910 1.000 0.333 CB 1.476 19 residues pruned to eliminate duplicates Z: 41 31.587 1.932 0.804 0.612 0.950 0.550 CB 1.357 41 residues pruned to eliminate duplicates Z: 50 36.784 2.022 0.810 0.560 0.980 0.551 CB 1.382 50 residues pruned to eliminate duplicates Z: 50 30.909 1.997 0.751 0.525 0.878 0.408 CB 1.404 50 residues pruned to eliminate duplicates Z: 27 29.586 1.902 0.943 0.766 0.923 0.423 CB 1.343 27 residues pruned to eliminate duplicates Z: 47 39.561 2.066 0.851 0.610 0.978 0.630 CB 1.404 48 residues pruned to eliminate duplicates Z: 21 32.527 1.961 0.988 0.854 1.000 0.750 CB 1.379 21 residues pruned to eliminate duplicates Z: 28 31.553 1.922 0.909 0.748 1.000 0.593 CB 1.327 28 residues pruned to eliminate duplicates Z: 36 29.623 1.962 0.892 0.623 0.914 0.371 CB 1.314 36 residues pruned to eliminate duplicates Z: 48 33.973 2.034 0.752 0.581 0.957 0.596 CB 1.344 48 residues pruned to eliminate duplicates Z: 48 28.821 1.994 0.666 0.531 0.936 0.404 CB 1.311 48 residues pruned to eliminate duplicates Z: 50 36.672 2.015 0.926 0.579 0.939 0.510 CB 1.333 49 residues pruned to eliminate duplicates Z: 6 3.853 1.638 0.492 0.294 0.800 0.600 CB 1.110 6 residues pruned to eliminate duplicates Z: 27 32.792 1.957 0.949 0.785 1.000 0.538 CB 1.312 27 residues pruned to eliminate duplicates Z: 6 4.428 1.764 0.447 0.206 0.800 0.800 CA 1.373 6 residues pruned to eliminate duplicates Z: 22 19.974 2.125 0.724 0.334 1.000 0.667 CB 1.427 21 residues pruned to eliminate duplicates Z: 6 6.091 1.805 0.653 0.324 0.800 0.400 CA 1.385 6 residues pruned to eliminate duplicates Z: 51 34.586 2.012 0.747 0.545 0.980 0.620 CB 1.359 51 residues pruned to eliminate duplicates Z: 7 4.852 1.512 0.928 0.186 0.833 0.167 CB 1.189 7 residues pruned to eliminate duplicates Z: 21 19.977 2.142 0.746 0.379 0.900 0.550 CB 1.509 21 residues pruned to eliminate duplicates Z: 21 18.035 2.140 0.681 0.351 0.900 0.500 CB 1.463 21 residues pruned to eliminate duplicates Z: 21 18.548 2.142 0.683 0.323 0.950 0.500 CB 1.471 21 residues pruned to eliminate duplicates Z: 20 21.091 2.158 0.800 0.369 0.947 0.579 CB 1.514 20 residues pruned to eliminate duplicates Z: 21 18.016 2.137 0.632 0.344 1.000 0.650 CB 1.368 21 residues pruned to eliminate duplicates Z: 22 16.651 2.126 0.646 0.321 0.905 0.571 CB 1.397 22 residues pruned to eliminate duplicates Z: 23 16.595 2.069 0.774 0.294 0.909 0.455 CB 1.335 23 residues pruned to eliminate duplicates Z: 49 37.381 2.042 0.906 0.549 0.979 0.562 CB 1.350 50 residues pruned to eliminate duplicates Z: 6 4.539 1.581 0.158 0.385 1.000 0.800 CA 1.253 6 1.634 1.199 0.309 0.379 0.800 0.200 CB 0.662 ? Z: 6 5.829 1.770 0.281 0.474 1.000 0.800 CB 1.181 Z: 6 5.056 1.574 0.749 0.356 0.800 0.400 CA 1.199 Z: 6 5.362 1.895 0.790 0.282 0.800 0.600 CA 1.130 4 residues pruned to eliminate duplicates Z: 18 39.203 2.158 1.058 0.762 0.941 0.882 CA 1.803 5 residues pruned to eliminate duplicates Z: 18 29.925 2.037 0.809 0.765 0.882 0.588 CB 1.765 18 residues pruned to eliminate duplicates Z: 82 62.809 2.210 1.005 0.572 0.938 0.654 CB 1.567 164 residues pruned to eliminate duplicates Z: 75 60.522 2.187 0.919 0.596 0.946 0.635 CB 1.617 75 residues pruned to eliminate duplicates Z: 61 61.825 2.224 0.954 0.651 0.983 0.733 CB 1.623 61 residues pruned to eliminate duplicates Z: 23 35.734 2.151 1.097 0.710 0.909 0.636 CB 1.536 Z: 16 34.630 2.091 0.956 0.892 0.933 0.733 CB 1.683 16 residues pruned to eliminate duplicates Z: 18 32.737 2.011 0.975 0.838 0.941 0.647 CA 1.587 18 residues pruned to eliminate duplicates Z: 62 57.184 2.214 0.938 0.624 0.918 0.689 CB 1.654 85 residues pruned to eliminate duplicates Z: 59 55.059 2.205 0.905 0.659 0.931 0.724 CB 1.595 59 residues pruned to eliminate duplicates Z: 62 56.716 2.218 0.907 0.633 0.918 0.738 CB 1.651 62 residues pruned to eliminate duplicates Z: 83 56.039 2.202 0.852 0.569 0.915 0.671 CB 1.552 83 residues pruned to eliminate duplicates Z: 46 40.185 2.134 0.831 0.570 0.889 0.667 CB 1.611 46 residues pruned to eliminate duplicates Z: 102 68.476 2.210 0.933 0.589 0.921 0.683 CB 1.590 102 residues pruned to eliminate duplicates Z: 76 61.708 2.254 0.947 0.612 0.907 0.653 CB 1.610 76 residues pruned to eliminate duplicates Z: 110 68.816 2.137 0.921 0.611 0.963 0.651 CB 1.500 110 residues pruned to eliminate duplicates Z: 63 53.266 2.210 0.894 0.607 0.903 0.613 CB 1.616 63 residues pruned to eliminate duplicates Z: 62 59.749 2.204 0.898 0.648 0.951 0.754 CB 1.675 62 residues pruned to eliminate duplicates Z: 45 47.557 2.186 0.880 0.597 0.955 0.727 CB 1.666 45 residues pruned to eliminate duplicates Z: 67 54.902 2.162 0.900 0.590 0.939 0.697 CB 1.606 67 residues pruned to eliminate duplicates Z: 51 42.409 2.072 0.826 0.556 0.940 0.660 CA 1.596 51 residues pruned to eliminate duplicates Z: 46 45.048 2.181 0.967 0.576 0.889 0.689 CB 1.636 46 residues pruned to eliminate duplicates Z: 47 42.737 2.144 0.796 0.582 0.957 0.696 CB 1.581 47 residues pruned to eliminate duplicates Z: 44 40.970 2.125 0.885 0.513 0.953 0.605 CB 1.614 44 residues pruned to eliminate duplicates Z: 39 40.875 2.193 0.850 0.567 0.921 0.658 CA 1.663 39 residues pruned to eliminate duplicates Z: 37 43.507 2.217 0.916 0.598 0.944 0.667 CA 1.645 37 residues pruned to eliminate duplicates Z: 41 38.369 2.129 0.940 0.547 0.925 0.725 CA 1.516 41 residues pruned to eliminate duplicates Z: 36 43.780 2.200 0.929 0.600 0.971 0.714 CB 1.632 36 residues pruned to eliminate duplicates Z: 36 43.990 2.183 0.993 0.593 0.971 0.771 CA 1.609 36 residues pruned to eliminate duplicates Z: 36 44.225 2.197 0.965 0.603 0.971 0.686 CA 1.616 36 residues pruned to eliminate duplicates Z: 37 45.704 2.177 1.113 0.646 0.889 0.639 CB 1.626 37 residues pruned to eliminate duplicates Z: 35 47.669 2.209 0.975 0.637 1.000 0.765 CA 1.648 35 residues pruned to eliminate duplicates Z: 36 45.484 2.196 1.027 0.595 0.943 0.743 CB 1.672 36 residues pruned to eliminate duplicates Z: 37 43.173 2.163 1.022 0.584 0.944 0.694 CA 1.606 37 residues pruned to eliminate duplicates Z: 34 47.920 2.231 1.067 0.612 0.970 0.848 CB 1.677 34 residues pruned to eliminate duplicates Z: 49 56.348 2.190 0.999 0.638 0.979 0.729 CB 1.667 49 residues pruned to eliminate duplicates Z: 35 47.009 2.237 1.024 0.613 0.941 0.765 CA 1.699 35 residues pruned to eliminate duplicates Z: 37 43.372 2.160 0.997 0.593 0.972 0.778 CB 1.578 37 residues pruned to eliminate duplicates Z: 37 45.090 2.173 1.070 0.582 0.972 0.694 CB 1.588 37 residues pruned to eliminate duplicates Z: 53 41.983 2.052 1.019 0.545 0.923 0.712 CB 1.457 53 residues pruned to eliminate duplicates Z: 35 49.303 2.215 1.117 0.604 1.000 0.765 CA 1.634 35 residues pruned to eliminate duplicates Z: 43 40.320 2.148 0.931 0.543 0.929 0.643 CB 1.549 43 residues pruned to eliminate duplicates Z: 42 43.408 2.155 0.986 0.554 0.951 0.756 CB 1.580 42 residues pruned to eliminate duplicates Z: 38 45.179 2.207 1.041 0.561 0.946 0.676 CB 1.643 38 residues pruned to eliminate duplicates Z: 36 42.452 2.185 0.990 0.610 0.943 0.686 CA 1.577 36 residues pruned to eliminate duplicates Z: 43 47.207 2.163 1.111 0.579 0.905 0.667 CB 1.634 43 residues pruned to eliminate duplicates Z: 36 44.491 2.143 1.060 0.606 0.971 0.800 CA 1.586 36 residues pruned to eliminate duplicates Z: 37 41.756 2.137 1.002 0.574 0.972 0.722 CA 1.557 37 residues pruned to eliminate duplicates Z: 33 54.508 2.260 1.125 0.737 0.938 0.812 CA 1.729 33 residues pruned to eliminate duplicates Z: 24 46.661 2.223 1.192 0.761 0.957 0.783 CA 1.656 24 residues pruned to eliminate duplicates 147 residues left after pruning, divided into chains as follows: A: 6 B: 116 C: 25 CC for partial structure against native data = 28.86 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.475, Connect. = 0.699 for dens.mod. cycle 1 = 0.300, Contrast = 0.557, Connect. = 0.736 for dens.mod. cycle 2 = 0.300, Contrast = 0.644, Connect. = 0.770 for dens.mod. cycle 3 = 0.300, Contrast = 0.652, Connect. = 0.776 for dens.mod. cycle 4 = 0.300, Contrast = 0.662, Connect. = 0.781 for dens.mod. cycle 5 = 0.300, Contrast = 0.667, Connect. = 0.784 for dens.mod. cycle 6 = 0.300, Contrast = 0.672, Connect. = 0.787 for dens.mod. cycle 7 = 0.300, Contrast = 0.674, Connect. = 0.788 for dens.mod. cycle 8 = 0.300, Contrast = 0.677, Connect. = 0.790 for dens.mod. cycle 9 = 0.300, Contrast = 0.678, Connect. = 0.791 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 333 unique residues taking solvent into account 304 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 42.010 2.286 1.126 0.871 0.947 0.737 CB 1.526 B: 17 52.619 2.349 1.223 0.941 1.000 0.625 CB 1.748 C: 20 42.590 2.267 1.085 0.835 1.000 0.737 CB 1.548 20 residues pruned to eliminate duplicates D: 16 37.797 2.325 0.879 0.858 0.933 0.667 CB 1.763 E: 19 53.698 2.354 1.285 0.858 1.000 0.667 CB 1.733 F: 18 55.911 2.427 1.380 0.903 0.941 0.824 CB 1.778 19 residues pruned to eliminate duplicates G: 20 40.814 2.357 0.852 0.812 0.947 0.737 CA 1.726 20 residues pruned to eliminate duplicates H: 18 60.330 2.446 1.358 0.908 1.000 0.941 CB 1.802 18 residues pruned to eliminate duplicates I: 19 48.835 2.370 1.148 0.895 0.944 0.889 CA 1.716 19 residues pruned to eliminate duplicates J: 19 50.014 2.384 1.173 0.894 0.944 0.889 CA 1.728 19 residues pruned to eliminate duplicates K: 20 43.205 2.253 1.176 0.822 1.000 0.579 CB 1.529 20 residues pruned to eliminate duplicates L: 7 17.811 2.371 0.276 0.906 1.000 0.833 CB 1.710 M: 20 51.382 2.353 1.177 0.877 0.947 0.895 CA 1.764 20 residues pruned to eliminate duplicates N: 20 41.476 2.321 0.918 0.844 0.947 0.842 CA 1.679 20 residues pruned to eliminate duplicates O: 15 35.142 2.343 0.897 0.880 0.929 0.643 CB 1.649 15 residues pruned to eliminate duplicates P: 19 48.446 2.388 1.074 0.888 0.944 0.778 CA 1.759 19 residues pruned to eliminate duplicates Q: 20 38.911 2.192 0.941 0.899 0.947 0.842 CB 1.582 20 residues pruned to eliminate duplicates R: 19 45.928 2.374 1.014 0.882 0.944 0.778 CA 1.735 19 residues pruned to eliminate duplicates S: 19 39.882 2.353 0.888 0.862 1.000 0.889 CB 1.554 19 residues pruned to eliminate duplicates T: 20 25.348 2.012 0.805 0.756 0.842 0.737 CB 1.514 20 residues pruned to eliminate duplicates U: 17 33.102 2.182 0.874 0.776 0.938 0.562 CB 1.692 16 residues pruned to eliminate duplicates V: 20 39.430 2.160 0.994 0.891 0.947 0.579 CB 1.593 19 residues pruned to eliminate duplicates W: 18 53.313 2.425 1.150 0.903 1.000 0.941 CB 1.767 18 residues pruned to eliminate duplicates X: 19 38.895 2.356 0.706 0.887 0.944 0.833 CA 1.742 19 residues pruned to eliminate duplicates Y: 7 17.542 2.269 0.449 0.909 1.000 1.000 CB 1.545 Z: 21 45.333 2.214 1.061 0.855 1.000 0.800 CA 1.640 20 residues pruned to eliminate duplicates Z: 19 50.539 2.369 1.224 0.829 1.000 0.833 CB 1.702 19 residues pruned to eliminate duplicates Z: 19 47.600 2.248 1.142 0.901 1.000 0.833 CB 1.663 19 residues pruned to eliminate duplicates Z: 17 29.578 2.180 0.753 0.847 0.875 0.750 CA 1.642 17 residues pruned to eliminate duplicates Z: 16 32.299 2.318 0.715 0.833 0.933 0.933 CA 1.685 16 residues pruned to eliminate duplicates Z: 18 30.079 2.175 0.660 0.843 0.941 0.765 CB 1.599 18 residues pruned to eliminate duplicates Z: 10 22.496 2.157 0.620 0.903 1.000 0.889 CB 1.530 7 residues pruned to eliminate duplicates Z: 19 54.888 2.375 1.305 0.902 0.944 0.833 CB 1.785 19 residues pruned to eliminate duplicates Z: 14 26.419 2.064 0.623 0.893 1.000 0.615 CB 1.570 7 residues pruned to eliminate duplicates Z: 18 23.540 2.229 0.861 0.430 0.941 0.706 CB 1.572 Z: 17 55.464 2.351 1.214 0.953 1.000 0.688 CB 1.834 18 residues pruned to eliminate duplicates Z: 21 38.957 2.085 1.083 0.917 1.000 0.850 CB 1.415 21 residues pruned to eliminate duplicates Z: 16 26.486 2.238 0.444 0.857 1.000 0.800 CB 1.560 16 residues pruned to eliminate duplicates Z: 10 21.108 2.236 0.747 0.826 0.889 0.556 CB 1.528 10 residues pruned to eliminate duplicates Z: 40 50.961 2.219 0.972 0.644 0.974 0.487 CB 1.672 31 residues pruned to eliminate duplicates Z: 16 34.635 2.255 0.748 0.837 1.000 0.733 CB 1.697 16 residues pruned to eliminate duplicates Z: 19 45.627 2.202 1.090 0.912 1.000 0.667 CB 1.656 19 residues pruned to eliminate duplicates Z: 20 37.435 2.253 0.986 0.838 0.947 0.842 CB 1.514 20 residues pruned to eliminate duplicates Z: 17 51.491 2.354 1.062 0.956 1.000 0.938 CB 1.821 17 residues pruned to eliminate duplicates Z: 20 38.331 2.239 0.876 0.859 1.000 0.947 CB 1.541 20 residues pruned to eliminate duplicates Z: 112 73.717 2.308 0.874 0.596 0.919 0.658 CB 1.605 81 residues pruned to eliminate duplicates Z: 84 52.107 2.294 0.722 0.541 0.892 0.675 CB 1.560 84 residues pruned to eliminate duplicates Z: 43 40.191 2.236 0.934 0.546 0.929 0.667 CB 1.477 43 residues pruned to eliminate duplicates Z: 123 69.761 2.261 0.849 0.605 0.902 0.664 CB 1.517 126 residues pruned to eliminate duplicates Z: 68 49.961 2.266 0.786 0.566 0.910 0.627 CB 1.554 68 residues pruned to eliminate duplicates Z: 20 41.871 2.147 1.318 0.886 0.895 0.579 CB 1.556 20 residues pruned to eliminate duplicates Z: 20 50.609 2.307 1.410 0.830 0.947 0.632 CA 1.658 20 residues pruned to eliminate duplicates Z: 19 46.400 2.233 1.131 0.856 1.000 0.889 CA 1.695 19 residues pruned to eliminate duplicates Z: 37 39.966 2.245 0.874 0.596 0.917 0.667 CB 1.576 37 residues pruned to eliminate duplicates Z: 59 48.866 2.263 0.784 0.561 0.931 0.569 CB 1.610 59 residues pruned to eliminate duplicates Z: 48 41.421 2.267 0.732 0.567 0.915 0.638 CB 1.577 48 residues pruned to eliminate duplicates Z: 18 45.720 2.331 1.005 0.945 0.941 0.824 CB 1.744 18 residues pruned to eliminate duplicates Z: 19 39.804 2.286 0.974 0.863 0.944 0.722 CB 1.615 19 residues pruned to eliminate duplicates Z: 57 58.634 2.282 0.978 0.604 0.982 0.625 CB 1.602 56 residues pruned to eliminate duplicates Z: 21 38.727 2.228 0.900 0.818 0.950 0.850 CB 1.634 21 residues pruned to eliminate duplicates Z: 17 28.503 1.914 0.963 0.831 0.938 0.688 CB 1.521 14 residues pruned to eliminate duplicates Z: 51 52.029 2.255 0.888 0.585 0.980 0.540 CB 1.626 51 residues pruned to eliminate duplicates Z: 10 22.110 2.248 0.646 0.902 1.000 0.778 CA 1.421 10 residues pruned to eliminate duplicates Z: 19 45.106 2.293 1.181 0.905 1.000 0.667 CB 1.513 19 residues pruned to eliminate duplicates Z: 19 49.736 2.270 1.269 0.873 0.944 0.778 CA 1.755 19 residues pruned to eliminate duplicates Z: 44 45.853 2.192 1.046 0.596 0.953 0.651 CB 1.491 42 residues pruned to eliminate duplicates Z: 17 60.760 2.440 1.492 0.936 0.938 0.625 CB 1.855 17 residues pruned to eliminate duplicates Z: 6 19.706 2.082 0.926 0.865 1.000 1.000 CB 1.611 6 residues pruned to eliminate duplicates Z: 19 35.514 2.323 0.772 0.824 1.000 0.667 CB 1.535 19 residues pruned to eliminate duplicates Z: 16 24.718 1.997 0.763 0.813 0.867 0.667 CA 1.593 16 residues pruned to eliminate duplicates Z: 19 35.694 2.273 0.736 0.877 1.000 0.889 CB 1.547 19 residues pruned to eliminate duplicates Z: 58 52.896 2.244 0.837 0.644 0.947 0.544 CB 1.568 58 residues pruned to eliminate duplicates Z: 18 66.088 2.407 1.598 0.897 1.000 0.824 CB 1.835 19 residues pruned to eliminate duplicates Z: 9 27.376 2.336 0.790 0.902 1.000 0.875 CA 1.651 10 residues pruned to eliminate duplicates Z: 11 17.181 1.967 0.763 0.728 0.900 0.500 CB 1.418 11 residues pruned to eliminate duplicates Z: 23 27.850 1.930 0.919 0.706 0.909 0.636 CB 1.462 18 residues pruned to eliminate duplicates Z: 39 39.201 2.121 0.913 0.586 0.921 0.684 CB 1.566 24 residues pruned to eliminate duplicates Z: 17 26.906 2.237 0.716 0.793 0.812 0.562 CB 1.668 17 residues pruned to eliminate duplicates Z: 89 72.243 2.254 0.994 0.595 0.966 0.625 CB 1.620 122 residues pruned to eliminate duplicates Z: 10 15.782 2.159 0.274 0.860 1.000 0.778 CB 1.406 10 residues pruned to eliminate duplicates Z: 45 38.013 2.222 0.929 0.481 0.909 0.591 CB 1.499 35 residues pruned to eliminate duplicates Z: 19 63.472 2.366 1.534 0.925 1.000 0.667 CB 1.752 Z: 49 49.506 2.293 0.807 0.632 0.917 0.521 CB 1.663 49 residues pruned to eliminate duplicates Z: 19 48.077 2.307 1.171 0.922 0.944 0.722 CA 1.685 19 residues pruned to eliminate duplicates Z: 15 28.514 2.283 0.457 0.845 1.000 0.714 CA 1.703 15 residues pruned to eliminate duplicates Z: 19 17.378 1.857 0.676 0.617 0.944 0.667 CB 1.248 19 residues pruned to eliminate duplicates Z: 53 47.877 2.227 0.835 0.590 0.942 0.577 CB 1.581 53 residues pruned to eliminate duplicates Z: 33 45.228 2.205 1.087 0.675 0.906 0.688 CA 1.632 19 residues pruned to eliminate duplicates Z: 17 28.587 2.214 0.514 0.831 0.938 0.688 CA 1.710 17 residues pruned to eliminate duplicates Z: 20 16.286 1.924 0.739 0.444 0.947 0.684 CB 1.248 Z: 17 25.109 1.829 0.710 0.943 1.000 0.938 CB 1.391 Z: 69 49.594 2.280 0.720 0.573 0.897 0.662 CB 1.593 69 residues pruned to eliminate duplicates Z: 16 23.458 1.975 0.755 0.784 0.867 0.667 CA 1.570 16 residues pruned to eliminate duplicates Z: 18 22.124 1.747 0.614 0.938 1.000 0.765 CB 1.323 17 residues pruned to eliminate duplicates Z: 26 23.771 2.100 0.858 0.580 0.840 0.520 CB 1.343 26 residues pruned to eliminate duplicates Z: 20 36.466 2.188 1.091 0.823 0.947 0.737 CB 1.459 20 residues pruned to eliminate duplicates Z: 9 27.225 2.312 0.904 0.877 1.000 0.625 CB 1.588 9 residues pruned to eliminate duplicates Z: 18 46.152 2.188 1.324 0.922 1.000 0.882 CB 1.548 18 residues pruned to eliminate duplicates Z: 41 41.673 2.092 0.938 0.589 0.950 0.725 CB 1.571 38 residues pruned to eliminate duplicates Z: 63 50.864 2.100 0.903 0.610 0.952 0.597 CB 1.530 63 residues pruned to eliminate duplicates Z: 114 69.015 2.285 0.846 0.582 0.912 0.611 CB 1.561 114 residues pruned to eliminate duplicates Z: 6 9.806 1.617 0.785 0.724 1.000 0.600 CB 1.242 6 residues pruned to eliminate duplicates Z: 49 31.234 2.096 0.739 0.492 0.875 0.604 CB 1.424 49 residues pruned to eliminate duplicates Z: 19 54.472 2.276 1.364 0.929 0.944 0.667 CA 1.769 19 residues pruned to eliminate duplicates Z: 29 31.082 1.995 0.953 0.692 0.929 0.750 CB 1.362 31 residues pruned to eliminate duplicates Z: 35 42.660 2.192 0.867 0.611 1.000 0.824 CA 1.609 35 residues pruned to eliminate duplicates Z: 17 25.255 1.828 0.719 0.951 1.000 0.938 CB 1.385 18 residues pruned to eliminate duplicates Z: 10 15.457 2.239 0.254 0.874 0.889 0.889 CA 1.503 10 residues pruned to eliminate duplicates Z: 34 44.173 2.225 0.962 0.588 0.970 0.697 CA 1.670 34 residues pruned to eliminate duplicates Z: 27 23.434 2.140 0.618 0.581 0.846 0.731 CB 1.451 27 residues pruned to eliminate duplicates Z: 59 55.034 2.291 0.870 0.601 0.931 0.690 CB 1.646 59 residues pruned to eliminate duplicates Z: 15 30.795 2.043 0.947 0.783 1.000 0.714 CB 1.613 15 residues pruned to eliminate duplicates Z: 113 73.103 2.287 0.830 0.648 0.929 0.670 CB 1.549 113 residues pruned to eliminate duplicates Z: 48 51.721 2.233 0.934 0.626 0.936 0.638 CB 1.657 48 residues pruned to eliminate duplicates Z: 8 4.908 1.599 0.623 0.304 0.857 0.429 CB 1.037 8 residues pruned to eliminate duplicates Z: 32 38.923 2.252 0.764 0.641 1.000 0.710 CB 1.542 32 residues pruned to eliminate duplicates Z: 8 25.863 2.330 0.874 0.881 1.000 0.857 CA 1.621 8 residues pruned to eliminate duplicates Z: 11 20.085 2.158 0.788 0.722 0.900 0.700 CB 1.497 11 residues pruned to eliminate duplicates Z: 44 40.039 2.182 0.891 0.605 0.930 0.605 CB 1.440 44 residues pruned to eliminate duplicates Z: 8 6.815 1.636 0.707 0.374 1.000 0.571 CB 1.056 7 residues pruned to eliminate duplicates Z: 6 11.481 1.816 0.469 0.866 1.000 1.000 CB 1.409 6 residues pruned to eliminate duplicates Z: 20 34.408 2.208 1.002 0.811 0.947 0.684 CB 1.438 20 residues pruned to eliminate duplicates Z: 18 22.963 1.759 0.744 0.949 1.000 0.882 CB 1.253 18 residues pruned to eliminate duplicates Z: 17 20.008 1.798 0.555 0.922 0.938 0.750 CB 1.342 17 residues pruned to eliminate duplicates Z: 18 22.489 1.767 0.643 0.947 1.000 0.882 CB 1.298 18 residues pruned to eliminate duplicates Z: 10 15.002 1.853 0.784 0.883 0.889 0.889 CB 1.231 10 residues pruned to eliminate duplicates Z: 45 39.076 2.044 0.881 0.594 0.932 0.705 CB 1.503 45 residues pruned to eliminate duplicates Z: 39 44.985 2.174 0.926 0.644 0.947 0.605 CB 1.608 39 residues pruned to eliminate duplicates Z: 15 36.123 2.340 0.764 0.845 1.000 0.571 CB 1.738 15 residues pruned to eliminate duplicates Z: 39 37.375 2.057 0.919 0.643 0.921 0.658 CB 1.458 80 residues pruned to eliminate duplicates Z: 44 36.484 2.191 0.819 0.529 0.907 0.581 CB 1.497 44 residues pruned to eliminate duplicates Z: 15 28.557 2.041 0.798 0.808 1.000 0.786 CB 1.589 15 residues pruned to eliminate duplicates Z: 20 38.846 2.194 0.992 0.880 1.000 0.737 CB 1.478 Z: 37 36.347 2.136 0.760 0.535 0.944 0.778 CB 1.648 37 residues pruned to eliminate duplicates Z: 16 24.568 1.967 0.647 0.821 0.933 0.867 CA 1.588 16 residues pruned to eliminate duplicates Z: 16 30.515 2.285 0.718 0.843 0.933 0.733 CA 1.602 16 residues pruned to eliminate duplicates Z: 37 42.140 2.161 1.039 0.559 0.917 0.639 CA 1.642 37 residues pruned to eliminate duplicates Z: 8 23.768 2.380 0.622 0.902 1.000 0.857 CB 1.660 8 residues pruned to eliminate duplicates Z: 15 22.783 1.996 0.654 0.854 1.000 0.929 CA 1.363 15 residues pruned to eliminate duplicates Z: 19 21.725 1.832 0.616 0.825 1.000 0.778 CB 1.305 19 residues pruned to eliminate duplicates Z: 19 42.393 2.333 1.074 0.842 1.000 0.833 CB 1.539 19 residues pruned to eliminate duplicates Z: 43 23.029 1.758 0.946 0.506 0.881 0.524 CB 1.171 37 residues pruned to eliminate duplicates Z: 50 42.154 2.143 1.030 0.575 0.857 0.633 CB 1.502 50 residues pruned to eliminate duplicates Z: 49 33.761 2.131 0.750 0.488 0.896 0.542 CB 1.476 69 residues pruned to eliminate duplicates Z: 19 45.737 2.210 1.142 0.938 0.944 0.222 CB 1.676 19 residues pruned to eliminate duplicates Z: 60 46.561 2.250 0.737 0.595 0.932 0.458 CB 1.519 60 residues pruned to eliminate duplicates Z: 11 5.536 1.773 0.073 0.406 0.800 0.500 N 1.269 Z: 14 25.142 2.048 0.627 0.839 1.000 0.769 CA 1.562 14 residues pruned to eliminate duplicates Z: 12 12.169 1.804 0.873 0.514 0.909 0.818 CB 1.178 12 residues pruned to eliminate duplicates Z: 18 43.857 2.342 0.937 0.954 0.941 0.941 CB 1.714 18 residues pruned to eliminate duplicates Z: 8 12.719 1.763 0.541 0.869 1.000 0.714 CA 1.292 8 residues pruned to eliminate duplicates Z: 16 30.080 2.009 0.844 0.823 1.000 0.867 CA 1.585 16 residues pruned to eliminate duplicates Z: 10 21.533 2.226 0.767 0.855 0.889 0.667 CB 1.516 10 residues pruned to eliminate duplicates Z: 18 19.710 1.746 0.616 0.932 0.941 0.412 CB 1.257 18 residues pruned to eliminate duplicates Z: 8 9.845 1.746 0.486 0.750 0.857 0.714 C 1.339 8 residues pruned to eliminate duplicates Z: 21 37.248 2.156 0.934 0.823 1.000 0.700 CB 1.510 Z: 20 37.046 2.197 0.985 0.851 1.000 0.632 CB 1.443 20 residues pruned to eliminate duplicates Z: 18 20.616 1.757 0.552 0.940 1.000 0.765 CB 1.273 18 residues pruned to eliminate duplicates Z: 8 9.622 1.749 1.447 0.530 0.857 0.714 CB 0.962 8 residues pruned to eliminate duplicates Z: 19 21.698 1.799 0.744 0.835 0.944 0.611 CB 1.293 17 residues pruned to eliminate duplicates Z: 12 10.426 1.860 0.281 0.523 1.000 0.727 CB 1.289 12 residues pruned to eliminate duplicates Z: 30 49.167 2.258 0.993 0.788 0.966 0.483 CB 1.631 30 residues pruned to eliminate duplicates Z: 31 43.786 2.200 1.120 0.680 0.933 0.633 CB 1.556 31 residues pruned to eliminate duplicates Z: 14 8.114 1.810 0.833 0.329 0.769 0.385 CB 1.064 14 residues pruned to eliminate duplicates Z: 6 8.834 1.680 0.488 0.733 1.000 0.600 CB 1.282 6 residues pruned to eliminate duplicates Z: 19 41.906 2.225 1.246 0.846 0.944 0.833 CB 1.555 19 residues pruned to eliminate duplicates Z: 17 19.224 1.983 1.047 0.440 1.000 0.688 CB 1.260 17 residues pruned to eliminate duplicates Z: 6 5.356 1.629 0.476 0.683 0.800 0.600 CA 1.052 6 residues pruned to eliminate duplicates 7 1.141 1.711 0.708 0.655 0.833 0.667 CB 0.166 ? Z: 63 57.201 2.098 1.060 0.645 0.952 0.774 CB 1.542 63 residues pruned to eliminate duplicates Z: 96 47.882 2.095 0.774 0.537 0.905 0.674 CB 1.408 81 residues pruned to eliminate duplicates Z: 92 67.220 2.251 0.874 0.627 0.934 0.593 CB 1.588 103 residues pruned to eliminate duplicates Z: 79 50.492 2.047 0.869 0.561 0.949 0.679 CB 1.485 79 residues pruned to eliminate duplicates Z: 36 42.873 2.209 0.948 0.591 0.971 0.657 CB 1.589 36 residues pruned to eliminate duplicates Z: 19 43.439 2.342 1.257 0.821 1.000 0.556 CB 1.466 19 residues pruned to eliminate duplicates Z: 16 42.359 2.288 1.238 0.904 1.000 0.800 CB 1.521 16 residues pruned to eliminate duplicates Z: 36 51.623 2.293 0.984 0.735 0.943 0.600 CB 1.646 36 residues pruned to eliminate duplicates Z: 14 24.464 2.057 0.958 0.730 0.923 0.846 CB 1.485 14 residues pruned to eliminate duplicates Z: 10 25.844 2.246 0.896 0.802 1.000 0.556 CA 1.553 10 residues pruned to eliminate duplicates Z: 6 3.512 1.745 0.055 0.393 0.800 0.600 C 1.194 Z: 49 51.670 2.250 0.957 0.569 0.979 0.479 CB 1.618 49 residues pruned to eliminate duplicates Z: 50 51.147 2.276 0.931 0.577 0.959 0.571 CB 1.610 50 residues pruned to eliminate duplicates Z: 37 36.006 2.061 0.990 0.579 0.889 0.806 CA 1.526 37 residues pruned to eliminate duplicates Z: 8 5.110 1.621 0.541 0.428 0.857 0.714 N 0.973 Z: 17 12.854 1.982 0.293 0.550 0.875 0.750 CB 1.365 17 residues pruned to eliminate duplicates Z: 57 49.348 2.230 0.878 0.591 0.946 0.589 CB 1.525 57 residues pruned to eliminate duplicates Z: 47 26.276 1.780 0.843 0.621 0.978 0.543 CB 1.077 47 residues pruned to eliminate duplicates Z: 51 48.028 2.227 0.947 0.588 0.920 0.680 CB 1.565 51 residues pruned to eliminate duplicates Z: 37 42.453 2.143 0.851 0.623 0.944 0.806 CB 1.682 37 residues pruned to eliminate duplicates Z: 40 43.608 2.158 0.958 0.622 0.923 0.692 CB 1.595 40 residues pruned to eliminate duplicates Z: 13 7.165 1.707 0.576 0.362 0.833 0.667 CB 1.071 13 residues pruned to eliminate duplicates Z: 10 25.268 2.304 0.861 0.867 0.889 0.333 CB 1.616 10 residues pruned to eliminate duplicates Z: 25 18.914 2.181 0.559 0.378 0.875 0.500 CB 1.478 25 residues pruned to eliminate duplicates Z: 19 20.614 1.724 0.488 0.936 1.000 0.722 CB 1.319 18 residues pruned to eliminate duplicates Z: 17 32.982 2.312 1.058 0.885 0.938 0.875 CB 1.334 17 residues pruned to eliminate duplicates Z: 7 2.624 1.645 -0.152 0.441 1.000 0.667 CB 0.816 Z: 8 13.720 1.791 0.725 0.678 1.000 0.714 CB 1.425 8 residues pruned to eliminate duplicates Z: 9 22.677 2.349 0.638 0.764 1.000 0.625 CB 1.649 9 residues pruned to eliminate duplicates Z: 20 31.949 2.190 0.775 0.811 1.000 0.579 CB 1.438 20 residues pruned to eliminate duplicates Z: 7 5.571 1.850 0.522 0.487 0.833 0.833 CB 0.982 7 residues pruned to eliminate duplicates Z: 7 4.525 1.903 -0.114 0.509 0.833 0.667 O 1.304 Z: 38 49.463 2.228 0.978 0.706 0.973 0.514 CB 1.573 38 residues pruned to eliminate duplicates Z: 6 2.570 1.551 0.146 0.297 0.800 0.200 CB 1.014 6 1.726 1.671 -0.227 0.416 0.800 0.600 CB 0.815 ? Z: 17 20.066 1.785 0.407 0.933 1.000 0.938 CA 1.394 17 residues pruned to eliminate duplicates Z: 29 37.136 2.172 0.956 0.651 0.964 0.714 CB 1.489 29 residues pruned to eliminate duplicates Z: 76 38.305 1.886 0.840 0.613 0.933 0.640 CB 1.228 76 residues pruned to eliminate duplicates Z: 17 18.211 1.797 0.381 0.942 1.000 0.938 CB 1.273 17 residues pruned to eliminate duplicates Z: 17 7.560 1.840 0.188 0.432 0.812 0.500 CB 1.142 17 residues pruned to eliminate duplicates Z: 15 21.546 1.996 0.670 0.762 0.857 0.786 CA 1.597 15 residues pruned to eliminate duplicates Z: 39 35.226 2.188 0.763 0.546 0.921 0.658 CB 1.537 39 residues pruned to eliminate duplicates Z: 18 21.026 1.730 0.661 0.902 1.000 0.706 CB 1.266 18 residues pruned to eliminate duplicates Z: 31 28.731 2.209 0.580 0.493 0.967 0.667 CB 1.565 31 residues pruned to eliminate duplicates Z: 13 15.326 1.915 0.772 0.507 0.917 0.500 CB 1.412 13 residues pruned to eliminate duplicates Z: 43 27.875 2.126 0.644 0.417 0.881 0.500 CB 1.522 43 residues pruned to eliminate duplicates Z: 6 4.753 1.678 0.515 0.470 0.800 0.800 CB 1.078 Z: 10 13.306 1.906 0.524 0.806 1.000 0.667 CA 1.169 10 residues pruned to eliminate duplicates Z: 7 2.935 1.780 0.729 0.574 1.000 0.500 CB 0.362 Z: 72 56.937 2.276 0.831 0.600 0.930 0.606 CB 1.585 72 residues pruned to eliminate duplicates Z: 6 2.015 1.667 0.533 0.601 1.000 0.600 CB 0.320 Z: 40 42.909 2.201 0.851 0.603 0.974 0.538 CB 1.570 40 residues pruned to eliminate duplicates Z: 18 37.312 2.329 1.158 0.882 0.941 0.412 CB 1.385 18 residues pruned to eliminate duplicates Z: 28 15.964 1.997 0.648 0.310 0.778 0.481 CB 1.481 28 residues pruned to eliminate duplicates Z: 44 51.372 2.274 0.926 0.647 0.953 0.535 CB 1.636 44 residues pruned to eliminate duplicates Z: 8 10.975 2.095 0.849 0.427 0.857 0.571 CB 1.348 8 residues pruned to eliminate duplicates Z: 55 51.914 2.263 0.914 0.625 0.907 0.630 CB 1.598 55 residues pruned to eliminate duplicates Z: 17 20.509 1.786 0.560 0.925 1.000 0.938 CB 1.291 17 residues pruned to eliminate duplicates Z: 36 49.902 2.224 1.014 0.677 0.971 0.800 CB 1.647 36 residues pruned to eliminate duplicates Z: 17 19.285 1.789 0.384 0.931 1.000 1.000 CA 1.360 17 residues pruned to eliminate duplicates Z: 10 4.202 1.523 0.742 0.335 0.889 0.667 CB 0.711 Z: 50 49.966 2.312 0.896 0.592 0.918 0.653 CB 1.624 50 residues pruned to eliminate duplicates Z: 11 16.717 2.127 0.440 0.706 0.900 0.700 CB 1.591 11 residues pruned to eliminate duplicates Z: 50 50.372 2.321 0.781 0.590 0.980 0.755 CB 1.631 50 residues pruned to eliminate duplicates 7 1.847 1.671 -0.168 0.243 0.833 0.667 CB 0.875 ? Z: 47 26.425 1.821 0.895 0.593 0.935 0.609 CB 1.105 47 residues pruned to eliminate duplicates Z: 34 37.851 2.110 0.942 0.587 0.939 0.788 CB 1.575 34 residues pruned to eliminate duplicates Z: 17 15.224 1.939 0.742 0.366 0.938 0.625 CB 1.388 17 residues pruned to eliminate duplicates Z: 13 12.143 2.233 0.347 0.372 0.833 0.500 CB 1.604 13 residues pruned to eliminate duplicates Z: 16 19.881 2.035 0.803 0.520 0.867 0.733 CA 1.583 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds 7 1.955 1.579 0.384 0.400 0.833 0.667 CB 0.487 ? 7 1.482 1.635 -0.012 0.373 0.667 0.500 CB 0.644 ? Z: 44 36.952 2.231 0.761 0.495 0.930 0.605 CB 1.550 44 residues pruned to eliminate duplicates Z: 45 38.608 2.201 0.817 0.505 0.977 0.659 CB 1.481 45 residues pruned to eliminate duplicates Z: 68 50.742 2.309 0.691 0.586 0.940 0.657 CB 1.555 68 residues pruned to eliminate duplicates Z: 46 32.180 2.183 0.717 0.490 0.867 0.600 CB 1.491 46 residues pruned to eliminate duplicates Z: 66 54.653 2.257 0.920 0.598 0.908 0.631 CB 1.569 93 residues pruned to eliminate duplicates Z: 6 5.156 1.958 -0.009 0.432 0.800 0.600 CA 1.593 6 residues pruned to eliminate duplicates Z: 16 11.299 2.063 0.434 0.459 0.800 0.600 CB 1.285 16 residues pruned to eliminate duplicates Z: 36 37.434 2.245 0.915 0.564 0.886 0.600 CB 1.561 36 residues pruned to eliminate duplicates Z: 45 40.926 2.174 0.839 0.545 1.000 0.568 CB 1.476 45 residues pruned to eliminate duplicates Z: 37 40.275 2.247 0.804 0.612 0.944 0.722 CB 1.577 37 residues pruned to eliminate duplicates Z: 36 45.398 2.282 0.885 0.602 1.000 0.600 CB 1.618 36 residues pruned to eliminate duplicates Z: 45 31.944 2.087 0.889 0.445 0.864 0.591 CB 1.497 45 residues pruned to eliminate duplicates Z: 37 38.238 2.215 0.946 0.561 0.917 0.750 CB 1.521 37 residues pruned to eliminate duplicates Z: 69 52.078 2.254 0.801 0.602 0.941 0.691 CB 1.500 65 residues pruned to eliminate duplicates Z: 20 42.002 2.284 1.217 0.847 0.947 0.632 CB 1.491 20 residues pruned to eliminate duplicates Z: 73 56.977 2.303 0.872 0.584 0.931 0.681 CB 1.544 66 residues pruned to eliminate duplicates Z: 20 45.599 2.268 1.151 0.857 1.000 0.684 CB 1.580 20 residues pruned to eliminate duplicates Z: 41 42.464 2.255 1.011 0.597 0.900 0.625 CB 1.499 41 residues pruned to eliminate duplicates Z: 39 39.383 2.166 0.933 0.582 0.947 0.553 CB 1.488 39 residues pruned to eliminate duplicates Z: 40 36.250 2.162 1.020 0.512 0.872 0.641 CB 1.506 40 residues pruned to eliminate duplicates Z: 42 42.142 2.131 1.148 0.571 0.902 0.634 CB 1.488 42 residues pruned to eliminate duplicates Z: 76 58.129 2.262 0.904 0.619 0.947 0.560 CB 1.471 77 residues pruned to eliminate duplicates Z: 19 43.212 2.347 1.197 0.842 1.000 0.667 CB 1.472 19 residues pruned to eliminate duplicates Z: 42 42.125 2.221 0.948 0.618 0.951 0.683 CB 1.430 42 residues pruned to eliminate duplicates Z: 46 30.747 2.166 0.674 0.480 0.889 0.644 CB 1.451 46 residues pruned to eliminate duplicates Z: 30 35.830 2.176 1.070 0.574 0.966 0.552 CB 1.425 30 residues pruned to eliminate duplicates Z: 36 46.186 2.258 1.023 0.604 0.971 0.543 CB 1.594 36 residues pruned to eliminate duplicates Z: 45 37.425 2.174 0.922 0.521 0.932 0.545 CB 1.420 45 residues pruned to eliminate duplicates Z: 41 37.300 2.125 0.922 0.546 0.925 0.650 CB 1.494 41 residues pruned to eliminate duplicates Z: 37 38.407 2.201 0.952 0.578 0.917 0.611 CB 1.508 37 residues pruned to eliminate duplicates Z: 37 40.435 2.187 1.027 0.566 0.889 0.694 CB 1.604 37 residues pruned to eliminate duplicates Z: 46 39.448 2.162 0.847 0.615 0.933 0.733 CB 1.414 46 residues pruned to eliminate duplicates Z: 100 61.476 2.230 0.807 0.583 0.919 0.646 CB 1.540 100 residues pruned to eliminate duplicates Z: 58 42.880 2.176 0.790 0.592 0.947 0.579 CB 1.409 58 residues pruned to eliminate duplicates Z: 117 70.641 2.257 0.793 0.595 0.940 0.621 CB 1.576 117 residues pruned to eliminate duplicates Z: 121 73.471 2.312 0.784 0.610 0.925 0.692 CB 1.583 121 residues pruned to eliminate duplicates Z: 54 51.671 2.253 1.039 0.643 0.906 0.679 CB 1.493 54 residues pruned to eliminate duplicates Z: 12 21.036 2.235 0.902 0.579 0.909 0.545 CB 1.522 12 residues pruned to eliminate duplicates Z: 11 18.108 2.253 0.941 0.609 0.800 0.700 CB 1.476 11 residues pruned to eliminate duplicates Z: 60 48.071 2.284 0.693 0.576 0.966 0.695 CB 1.558 60 residues pruned to eliminate duplicates Z: 47 41.010 2.173 0.832 0.600 0.891 0.565 CB 1.549 47 residues pruned to eliminate duplicates Z: 12 13.374 2.230 0.410 0.639 0.818 0.455 CB 1.376 12 residues pruned to eliminate duplicates Z: 12 16.888 2.171 0.496 0.644 0.909 0.545 CB 1.506 12 residues pruned to eliminate duplicates Z: 54 59.485 2.325 0.896 0.640 0.981 0.717 CB 1.657 54 residues pruned to eliminate duplicates Z: 58 56.040 2.320 0.785 0.612 0.982 0.684 CB 1.640 58 residues pruned to eliminate duplicates Z: 61 50.175 2.262 0.798 0.575 0.967 0.633 CB 1.533 61 residues pruned to eliminate duplicates Z: 60 52.145 2.285 0.796 0.598 0.915 0.542 CB 1.645 60 residues pruned to eliminate duplicates Z: 53 42.584 2.208 0.838 0.528 0.942 0.577 CB 1.502 53 residues pruned to eliminate duplicates Z: 50 54.537 2.304 0.924 0.630 0.939 0.653 CB 1.656 50 residues pruned to eliminate duplicates Z: 61 50.569 2.270 0.807 0.574 0.917 0.583 CB 1.616 61 residues pruned to eliminate duplicates Z: 38 45.100 2.223 0.951 0.679 0.919 0.541 CB 1.578 38 residues pruned to eliminate duplicates Z: 89 64.856 2.263 0.860 0.576 0.920 0.625 CB 1.659 89 residues pruned to eliminate duplicates Z: 52 49.429 2.267 0.877 0.551 0.980 0.529 CB 1.578 52 residues pruned to eliminate duplicates Z: 48 45.607 2.257 0.786 0.577 0.915 0.617 CB 1.674 48 residues pruned to eliminate duplicates Z: 60 49.874 2.242 0.761 0.603 0.932 0.559 CB 1.600 60 residues pruned to eliminate duplicates Z: 120 76.046 2.327 0.869 0.594 0.916 0.605 CB 1.600 120 residues pruned to eliminate duplicates Z: 39 47.709 2.233 0.933 0.695 0.921 0.553 CB 1.629 39 residues pruned to eliminate duplicates Z: 61 48.896 2.215 0.883 0.589 0.917 0.467 CB 1.516 61 residues pruned to eliminate duplicates Z: 61 49.460 2.259 0.796 0.574 0.933 0.533 CB 1.570 61 residues pruned to eliminate duplicates Z: 38 50.082 2.286 0.921 0.699 0.973 0.676 CB 1.608 38 residues pruned to eliminate duplicates Z: 38 50.452 2.303 0.879 0.640 0.973 0.595 CB 1.728 38 residues pruned to eliminate duplicates Z: 58 54.862 2.297 0.871 0.611 0.947 0.526 CB 1.607 58 residues pruned to eliminate duplicates Z: 53 47.428 2.216 0.840 0.560 0.981 0.462 CB 1.551 53 residues pruned to eliminate duplicates Z: 84 67.708 2.276 0.912 0.623 0.916 0.602 CB 1.661 84 residues pruned to eliminate duplicates Z: 60 48.305 2.206 0.864 0.563 0.915 0.559 CB 1.572 60 residues pruned to eliminate duplicates Z: 61 47.045 2.235 0.844 0.566 0.883 0.500 CB 1.565 61 residues pruned to eliminate duplicates Z: 75 62.881 2.312 0.929 0.624 0.932 0.622 CB 1.564 75 residues pruned to eliminate duplicates Z: 79 59.700 2.295 0.901 0.597 0.910 0.577 CB 1.551 79 residues pruned to eliminate duplicates Z: 55 54.311 2.314 0.894 0.634 0.907 0.556 CB 1.638 55 residues pruned to eliminate duplicates Z: 124 79.184 2.265 0.921 0.606 0.951 0.675 CB 1.561 124 residues pruned to eliminate duplicates Z: 44 45.170 2.237 0.880 0.603 0.930 0.628 CB 1.597 44 residues pruned to eliminate duplicates Z: 121 69.457 2.267 0.828 0.579 0.875 0.558 CB 1.620 121 residues pruned to eliminate duplicates Z: 120 80.854 2.328 0.873 0.614 0.950 0.689 CB 1.606 120 residues pruned to eliminate duplicates Z: 9 10.030 2.243 0.502 0.320 0.750 0.625 CA 1.713 9 residues pruned to eliminate duplicates Z: 79 57.881 2.286 0.881 0.583 0.897 0.538 CB 1.569 79 residues pruned to eliminate duplicates Z: 59 53.475 2.279 0.820 0.614 0.931 0.690 CB 1.633 59 residues pruned to eliminate duplicates Z: 61 52.454 2.258 0.868 0.585 0.933 0.500 CB 1.585 61 residues pruned to eliminate duplicates Z: 6 3.923 1.883 0.899 0.101 0.800 0.600 CB 1.020 6 residues pruned to eliminate duplicates Z: 89 68.035 2.270 0.873 0.583 0.943 0.625 CB 1.670 89 residues pruned to eliminate duplicates Z: 60 48.481 2.258 0.778 0.577 0.949 0.695 CB 1.538 60 residues pruned to eliminate duplicates Z: 88 64.454 2.249 0.966 0.607 0.908 0.506 CB 1.555 88 residues pruned to eliminate duplicates Z: 52 46.990 2.268 0.832 0.559 0.941 0.647 CB 1.589 52 residues pruned to eliminate duplicates Z: 42 45.842 2.248 0.877 0.532 0.976 0.683 CB 1.686 42 residues pruned to eliminate duplicates Z: 52 47.601 2.264 0.887 0.545 0.961 0.608 CB 1.554 52 residues pruned to eliminate duplicates Z: 49 50.841 2.296 0.961 0.585 0.938 0.667 CB 1.603 49 residues pruned to eliminate duplicates Z: 13 11.697 2.202 0.471 0.299 0.917 0.500 CB 1.424 13 residues pruned to eliminate duplicates Z: 23 15.969 2.181 0.538 0.334 0.864 0.545 CB 1.410 23 residues pruned to eliminate duplicates Z: 64 49.683 2.268 0.760 0.565 0.937 0.571 CB 1.573 64 residues pruned to eliminate duplicates Z: 59 44.420 2.233 0.757 0.522 0.914 0.534 CB 1.591 59 residues pruned to eliminate duplicates Z: 8 5.297 1.823 0.355 0.432 0.714 0.571 CB 1.217 8 residues pruned to eliminate duplicates Z: 69 52.470 2.276 0.798 0.583 0.926 0.647 CB 1.550 69 residues pruned to eliminate duplicates Z: 112 60.418 2.216 0.768 0.540 0.910 0.667 CB 1.547 14 residues pruned to eliminate duplicates Z: 6 4.566 1.995 0.401 0.312 0.800 0.600 CB 1.125 4 residues pruned to eliminate duplicates Z: 7 3.165 1.549 0.795 0.493 0.667 0.500 CB 0.702 7 residues pruned to eliminate duplicates Z: 37 32.268 2.339 0.770 0.461 0.889 0.556 CB 1.521 18 residues pruned to eliminate duplicates Z: 18 30.228 2.221 0.867 0.742 0.882 0.765 CB 1.614 18 residues pruned to eliminate duplicates Z: 68 57.941 2.310 0.926 0.611 0.910 0.731 CB 1.572 68 residues pruned to eliminate duplicates Z: 86 58.051 2.275 0.884 0.539 0.918 0.612 CB 1.542 84 residues pruned to eliminate duplicates Z: 16 37.230 2.303 0.953 0.816 0.933 0.667 CB 1.740 16 residues pruned to eliminate duplicates Z: 78 53.209 2.292 0.766 0.543 0.922 0.662 CB 1.557 80 residues pruned to eliminate duplicates Z: 16 28.783 2.254 0.868 0.829 0.867 0.533 CB 1.532 16 residues pruned to eliminate duplicates Z: 70 55.010 2.319 0.824 0.592 0.942 0.681 CB 1.522 70 residues pruned to eliminate duplicates Z: 122 80.144 2.290 0.918 0.618 0.942 0.678 CB 1.575 122 residues pruned to eliminate duplicates Z: 69 55.695 2.286 0.781 0.615 0.926 0.662 CB 1.606 69 residues pruned to eliminate duplicates Z: 80 64.358 2.323 0.848 0.608 0.962 0.646 CB 1.582 80 residues pruned to eliminate duplicates Z: 121 74.487 2.300 0.808 0.607 0.933 0.683 CB 1.582 84 residues pruned to eliminate duplicates Z: 18 29.379 2.139 0.584 0.788 1.000 0.765 CB 1.633 18 residues pruned to eliminate duplicates Z: 67 53.631 2.280 0.801 0.597 0.955 0.667 CB 1.535 67 residues pruned to eliminate duplicates Z: 35 46.422 2.195 1.052 0.617 1.000 0.735 CA 1.582 35 residues pruned to eliminate duplicates Z: 37 42.041 2.182 1.001 0.591 0.944 0.778 CA 1.558 37 residues pruned to eliminate duplicates Z: 91 65.841 2.246 0.935 0.581 0.944 0.633 CB 1.564 30 residues pruned to eliminate duplicates Z: 22 51.889 2.279 1.271 0.763 1.000 0.667 CA 1.733 22 residues pruned to eliminate duplicates Z: 35 43.735 2.210 0.920 0.608 0.971 0.824 CA 1.643 35 residues pruned to eliminate duplicates Z: 42 43.806 2.098 0.974 0.605 0.976 0.707 CB 1.533 42 residues pruned to eliminate duplicates Z: 34 49.108 2.234 1.046 0.668 0.909 0.697 CA 1.761 34 residues pruned to eliminate duplicates Z: 38 46.113 2.159 1.027 0.603 0.973 0.757 CB 1.615 38 residues pruned to eliminate duplicates Z: 40 57.504 2.201 1.235 0.701 0.949 0.769 CB 1.643 40 residues pruned to eliminate duplicates Z: 77 55.280 2.174 0.912 0.573 0.921 0.671 CB 1.544 77 residues pruned to eliminate duplicates Z: 29 56.142 2.349 1.050 0.752 1.000 0.786 CA 1.759 29 residues pruned to eliminate duplicates Z: 36 45.747 2.175 1.090 0.596 0.943 0.657 CA 1.647 36 residues pruned to eliminate duplicates Z: 35 47.315 2.207 1.056 0.597 1.000 0.735 CA 1.630 35 residues pruned to eliminate duplicates Z: 34 51.904 2.217 1.216 0.668 0.939 0.667 CA 1.677 34 residues pruned to eliminate duplicates Z: 64 55.937 2.079 1.014 0.611 0.968 0.698 CB 1.565 64 residues pruned to eliminate duplicates Z: 46 49.954 2.168 1.087 0.578 0.956 0.733 CB 1.598 46 residues pruned to eliminate duplicates Z: 36 45.470 2.212 1.041 0.594 0.943 0.800 CA 1.650 36 residues pruned to eliminate duplicates Z: 40 42.531 2.118 1.091 0.540 0.897 0.641 CA 1.648 40 residues pruned to eliminate duplicates Z: 36 47.411 2.168 1.191 0.577 0.971 0.629 CB 1.612 36 residues pruned to eliminate duplicates Z: 30 49.033 2.218 1.174 0.634 0.966 0.621 CA 1.724 30 residues pruned to eliminate duplicates Z: 33 56.201 2.268 1.143 0.708 0.969 0.625 CB 1.747 33 residues pruned to eliminate duplicates Z: 34 44.810 2.187 1.144 0.660 0.909 0.667 CB 1.577 34 residues pruned to eliminate duplicates 176 residues left after pruning, divided into chains as follows: A: 110 B: 61 C: 5 CC for partial structure against native data = 35.42 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.487, Connect. = 0.711 for dens.mod. cycle 1 = 0.300, Contrast = 0.567, Connect. = 0.747 for dens.mod. cycle 2 = 0.300, Contrast = 0.659, Connect. = 0.779 for dens.mod. cycle 3 = 0.300, Contrast = 0.665, Connect. = 0.782 for dens.mod. cycle 4 = 0.300, Contrast = 0.674, Connect. = 0.785 for dens.mod. cycle 5 = 0.300, Contrast = 0.678, Connect. = 0.787 for dens.mod. cycle 6 = 0.300, Contrast = 0.682, Connect. = 0.789 for dens.mod. cycle 7 = 0.300, Contrast = 0.684, Connect. = 0.790 for dens.mod. cycle 8 = 0.300, Contrast = 0.686, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.687, Connect. = 0.792 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.06 - 3.21 - 2.79 - 2.53 - 2.35 - 2.21 - 2.10 - 2.00 - 1.92 - 1.86 0.719 0.726 0.704 0.725 0.719 0.745 0.721 0.664 0.636 0.619 0.877 0.883 0.865 0.883 0.872 0.893 0.873 0.811 0.781 0.751 N 2663 2636 2709 2678 2611 2644 2589 2892 2727 2306 Estimated mean FOM = 0.698 Pseudo-free CC = 72.03 % Best trace (cycle 2 with CC 40.83%) was saved as ./2i8d-1.7-parrot-noncs/2i8d-1.7-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 2.6 - FFTs and peak-searches 9.6 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 656.7 - Tripeptide search 6426.7 - Chain tracing 0.0 - NCS analysis 9.1 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 23:41:22 Total time: 7105.53 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 118.97 Used memory is bytes: 13458384