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: ./2ou6-1.8-parrot-noncs/2ou6-1.8-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2ou6-1.8-parrot-noncs/2ou6-1.8-parrot-noncs.ins Phases from ./2ou6-1.8-parrot-noncs/2ou6-1.8-parrot-noncs.phi Native data from ./2ou6-1.8-parrot-noncs/2ou6-1.8-parrot-noncs.hkl Listing output to ./2ou6-1.8-parrot-noncs/2ou6-1.8-parrot-noncs.lst Phases output to ./2ou6-1.8-parrot-noncs/2ou6-1.8-parrot-noncs.phs Poly-Ala trace output to ./2ou6-1.8-parrot-noncs/2ou6-1.8-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 65 2 2 Allowed origin shift code: 10 22103 Reflections read from file ./2ou6-1.8-parrot-noncs/2ou6-1.8-parrot-noncs.phi 22103 Reflections read from file ./2ou6-1.8-parrot-noncs/2ou6-1.8-parrot-noncs.hkl 22103 Unique data, highest resolution = 1.800 Angstroms Anisotropic scaling: intensities multiplied by -0.000230h^2 -0.000230k^2 +0.000019l^2 +0.000000kl +0.000000hl -0.000230hk 510 Reflections with d > 2.000 and 0 in range 2.000 > d > 1.800 added Density sharpening factor set to 1.05 Fourier grid = 128 x 128 x 34 0.000 <= z <= 0.083 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.757 = 0.293, Contrast = 0.172, Connect. = 0.596 for dens.mod. cycle 1 = 0.300, Contrast = 0.372, Connect. = 0.636 for dens.mod. cycle 2 = 0.300, Contrast = 0.560, Connect. = 0.725 for dens.mod. cycle 3 = 0.300, Contrast = 0.635, Connect. = 0.754 for dens.mod. cycle 4 = 0.300, Contrast = 0.670, Connect. = 0.765 for dens.mod. cycle 5 = 0.300, Contrast = 0.690, Connect. = 0.773 for dens.mod. cycle 6 = 0.300, Contrast = 0.701, Connect. = 0.778 for dens.mod. cycle 7 = 0.300, Contrast = 0.708, Connect. = 0.782 for dens.mod. cycle 8 = 0.300, Contrast = 0.712, Connect. = 0.784 for dens.mod. cycle 9 = 0.300, Contrast = 0.714, Connect. = 0.786 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1223 peaks > 0.5 sigma used to seed fragment search Space for about 270 unique residues taking solvent into account 232 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 57.167 2.308 1.322 0.920 1.000 0.636 CB 1.602 B: 21 55.810 2.359 1.450 0.942 0.950 0.650 CB 1.576 24 residues pruned to eliminate duplicates C: 23 36.701 2.174 0.807 0.939 1.000 0.864 CB 1.384 D: 28 44.327 2.207 0.768 0.948 1.000 0.963 CB 1.510 E: 21 51.015 2.344 1.369 0.946 1.000 0.700 CB 1.420 23 residues pruned to eliminate duplicates F: 21 53.327 2.347 1.251 0.939 0.950 0.850 CB 1.651 21 residues pruned to eliminate duplicates G: 15 25.251 2.057 0.867 0.889 1.000 1.000 CA 1.264 15 residues pruned to eliminate duplicates H: 23 47.640 2.223 1.250 0.951 1.000 1.000 CB 1.399 21 residues pruned to eliminate duplicates I: 28 43.711 2.179 0.778 0.946 1.000 0.926 CB 1.502 28 residues pruned to eliminate duplicates J: 21 52.692 2.338 1.407 0.952 0.950 0.550 CB 1.518 21 residues pruned to eliminate duplicates K: 18 39.956 2.182 1.311 0.870 0.941 0.765 CB 1.490 18 residues pruned to eliminate duplicates L: 26 49.865 2.156 1.363 0.919 0.960 0.600 CB 1.437 26 residues pruned to eliminate duplicates M: 22 43.450 2.279 1.199 0.921 0.952 0.762 CB 1.398 23 residues pruned to eliminate duplicates N: 24 39.216 2.241 0.699 0.937 1.000 0.826 CB 1.494 O: 24 46.401 2.196 1.035 0.918 1.000 0.783 CB 1.527 24 residues pruned to eliminate duplicates P: 18 31.310 2.220 0.694 0.934 1.000 0.941 CB 1.408 18 residues pruned to eliminate duplicates Q: 28 53.961 2.232 1.138 0.942 1.000 0.889 CB 1.509 28 residues pruned to eliminate duplicates R: 23 48.397 2.312 1.191 0.921 0.955 0.818 CB 1.502 23 residues pruned to eliminate duplicates S: 23 49.189 2.300 1.132 0.898 0.955 0.727 CB 1.603 23 residues pruned to eliminate duplicates T: 23 46.891 2.272 1.181 0.944 0.955 0.818 CB 1.464 23 residues pruned to eliminate duplicates U: 22 53.580 2.321 1.445 0.924 1.000 0.810 CB 1.447 22 residues pruned to eliminate duplicates V: 7 6.871 1.755 0.544 0.687 0.833 0.667 CB 1.046 W: 24 49.124 2.252 1.083 0.912 1.000 0.739 CB 1.547 23 residues pruned to eliminate duplicates X: 22 51.528 2.325 1.328 0.945 1.000 0.762 CB 1.437 22 residues pruned to eliminate duplicates Y: 20 40.375 2.247 1.513 0.915 1.000 0.421 CB 1.159 20 residues pruned to eliminate duplicates Z: 22 46.744 2.303 0.972 0.956 1.000 0.952 CB 1.543 22 residues pruned to eliminate duplicates Z: 14 33.970 2.136 1.063 0.916 1.000 0.692 CB 1.510 15 residues pruned to eliminate duplicates Z: 26 48.557 2.150 1.267 0.905 0.960 0.640 CB 1.477 26 residues pruned to eliminate duplicates Z: 21 41.018 2.303 0.837 0.943 1.000 0.900 CB 1.503 21 residues pruned to eliminate duplicates Z: 15 29.935 2.002 1.044 0.913 1.000 0.786 CA 1.383 14 residues pruned to eliminate duplicates Z: 22 50.793 2.326 1.301 0.955 1.000 0.714 CB 1.424 22 residues pruned to eliminate duplicates Z: 29 42.725 2.145 0.987 0.921 0.964 0.607 CB 1.382 29 residues pruned to eliminate duplicates Z: 28 53.076 2.213 1.206 0.947 1.000 0.556 CB 1.447 28 residues pruned to eliminate duplicates Z: 23 38.442 2.287 0.707 0.937 0.955 0.818 CB 1.531 23 residues pruned to eliminate duplicates Z: 24 42.240 2.212 0.886 0.910 1.000 0.957 CB 1.498 24 residues pruned to eliminate duplicates Z: 24 31.024 2.107 0.532 0.912 1.000 0.826 CB 1.420 24 residues pruned to eliminate duplicates Z: 22 47.468 2.295 1.271 0.919 1.000 0.619 CB 1.400 22 residues pruned to eliminate duplicates Z: 26 21.317 2.003 0.329 0.902 0.880 0.840 CB 1.299 26 residues pruned to eliminate duplicates Z: 24 42.362 2.172 0.903 0.946 1.000 0.913 CB 1.478 24 residues pruned to eliminate duplicates Z: 21 52.519 2.324 1.293 0.957 1.000 0.550 CB 1.512 21 residues pruned to eliminate duplicates Z: 14 13.304 1.948 0.792 0.713 0.923 0.538 CB 0.944 Z: 20 52.618 2.342 1.640 0.956 1.000 0.421 CB 1.341 20 residues pruned to eliminate duplicates Z: 21 41.747 2.300 0.867 0.919 1.000 0.800 CB 1.531 22 residues pruned to eliminate duplicates Z: 13 22.753 2.113 1.060 0.933 1.000 1.000 CB 1.053 12 residues pruned to eliminate duplicates Z: 24 52.382 2.268 1.251 0.945 0.957 0.870 CB 1.549 24 residues pruned to eliminate duplicates Z: 24 43.208 2.196 0.939 0.901 1.000 0.783 CB 1.510 23 residues pruned to eliminate duplicates Z: 23 42.546 2.232 0.818 0.933 1.000 0.818 CB 1.560 23 residues pruned to eliminate duplicates Z: 75 68.111 2.206 1.078 0.746 0.959 0.757 CB 1.445 50 residues pruned to eliminate duplicates Z: 24 53.899 2.259 1.289 0.953 1.000 0.739 CB 1.496 24 residues pruned to eliminate duplicates Z: 18 30.541 2.116 0.910 0.901 0.882 0.824 CB 1.482 18 residues pruned to eliminate duplicates Z: 24 45.328 2.248 1.013 0.923 0.957 0.739 CB 1.534 24 residues pruned to eliminate duplicates Z: 24 40.911 2.243 0.936 0.917 0.957 0.739 CB 1.449 24 residues pruned to eliminate duplicates Z: 27 55.736 2.220 1.124 0.939 1.000 0.808 CB 1.611 27 residues pruned to eliminate duplicates Z: 28 46.373 2.187 0.958 0.941 1.000 0.778 CB 1.446 28 residues pruned to eliminate duplicates Z: 68 39.933 2.123 0.703 0.614 0.940 0.597 CB 1.288 82 residues pruned to eliminate duplicates Z: 24 46.872 2.170 1.264 0.945 0.957 0.826 CB 1.440 24 residues pruned to eliminate duplicates Z: 22 44.947 2.263 0.935 0.942 1.000 0.857 CB 1.553 22 residues pruned to eliminate duplicates Z: 14 31.608 2.328 0.912 0.919 0.923 0.692 CB 1.503 14 residues pruned to eliminate duplicates Z: 46 44.980 2.182 0.959 0.681 0.978 0.711 CB 1.359 46 residues pruned to eliminate duplicates Z: 23 43.018 2.294 0.977 0.898 0.955 0.909 CB 1.516 23 residues pruned to eliminate duplicates Z: 21 52.538 2.356 1.422 0.953 1.000 0.700 CB 1.417 21 residues pruned to eliminate duplicates Z: 153 70.414 2.134 0.849 0.625 0.928 0.684 CB 1.387 91 residues pruned to eliminate duplicates Z: 23 44.145 2.189 1.003 0.948 1.000 0.864 CB 1.482 23 residues pruned to eliminate duplicates Z: 25 43.515 2.108 1.399 0.918 0.875 0.833 CB 1.416 25 residues pruned to eliminate duplicates Z: 21 47.724 2.337 1.193 0.949 0.950 0.800 CB 1.513 21 residues pruned to eliminate duplicates Z: 44 40.381 2.193 0.719 0.690 0.977 0.721 CB 1.405 44 residues pruned to eliminate duplicates Z: 23 41.048 2.276 0.958 0.896 0.955 0.545 CB 1.474 23 residues pruned to eliminate duplicates Z: 6 10.682 2.012 0.755 0.812 0.800 0.800 CA 1.289 13 residues pruned to eliminate duplicates Z: 14 13.710 1.917 0.704 0.708 1.000 0.692 CB 0.964 14 residues pruned to eliminate duplicates Z: 21 38.957 2.292 1.035 0.915 0.950 0.750 CB 1.390 21 residues pruned to eliminate duplicates Z: 21 44.737 2.329 1.061 0.940 0.950 0.850 CB 1.523 21 residues pruned to eliminate duplicates Z: 24 51.160 2.222 1.448 0.927 0.957 0.522 CB 1.436 24 residues pruned to eliminate duplicates Z: 6 7.747 1.621 0.407 0.807 1.000 1.000 CA 1.162 6 residues pruned to eliminate duplicates Z: 23 38.901 2.274 0.724 0.921 1.000 0.818 CB 1.488 23 residues pruned to eliminate duplicates Z: 29 30.153 2.123 0.867 0.386 1.000 0.714 CB 1.623 29 residues pruned to eliminate duplicates Z: 24 41.546 2.244 0.838 0.936 1.000 0.783 CB 1.462 24 residues pruned to eliminate duplicates Z: 24 37.363 2.223 0.804 0.940 0.913 0.783 CB 1.477 24 residues pruned to eliminate duplicates Z: 8 10.624 1.946 0.260 0.896 1.000 1.000 CB 1.173 8 residues pruned to eliminate duplicates Z: 25 42.413 2.111 1.274 0.898 0.917 0.667 CB 1.407 25 residues pruned to eliminate duplicates Z: 15 34.280 2.292 1.047 0.908 0.929 0.714 CB 1.494 15 residues pruned to eliminate duplicates Z: 15 26.919 2.136 0.609 0.897 1.000 0.786 CA 1.498 15 residues pruned to eliminate duplicates Z: 28 49.830 2.226 1.152 0.932 0.963 0.519 CB 1.451 28 residues pruned to eliminate duplicates Z: 51 55.082 2.229 1.011 0.610 0.980 0.680 CB 1.597 51 residues pruned to eliminate duplicates Z: 7 8.648 1.863 0.499 0.727 0.833 0.667 CA 1.236 7 residues pruned to eliminate duplicates Z: 14 11.651 1.949 0.559 0.682 0.923 0.615 CB 0.975 14 residues pruned to eliminate duplicates Z: 16 28.620 2.104 0.983 0.919 0.933 0.600 CB 1.337 16 residues pruned to eliminate duplicates Z: 9 11.626 1.962 0.752 0.795 1.000 0.625 CB 0.923 9 residues pruned to eliminate duplicates Z: 9 9.649 1.927 0.323 0.840 1.000 0.625 CB 0.999 9 residues pruned to eliminate duplicates Z: 23 48.703 2.266 1.132 0.942 1.000 0.773 CB 1.490 23 residues pruned to eliminate duplicates Z: 47 36.105 2.112 0.714 0.662 0.935 0.674 CB 1.354 47 residues pruned to eliminate duplicates Z: 100 56.416 2.144 0.859 0.649 0.960 0.616 CB 1.290 100 residues pruned to eliminate duplicates Z: 28 57.158 2.248 1.297 0.946 1.000 0.704 CB 1.474 29 residues pruned to eliminate duplicates Z: 21 41.031 2.200 1.328 0.911 0.900 0.350 CB 1.410 21 residues pruned to eliminate duplicates Z: 24 39.196 2.250 0.868 0.887 0.957 0.870 CB 1.465 24 residues pruned to eliminate duplicates Z: 28 41.838 2.186 0.784 0.941 1.000 0.852 CB 1.432 28 residues pruned to eliminate duplicates Z: 6 12.826 2.060 0.433 0.850 1.000 0.800 CA 1.440 6 residues pruned to eliminate duplicates Z: 8 9.849 1.928 0.461 0.876 1.000 0.857 CA 0.960 8 residues pruned to eliminate duplicates Z: 6 9.978 2.065 0.650 0.777 0.800 0.200 CB 1.283 6 residues pruned to eliminate duplicates Z: 24 40.312 2.205 0.758 0.933 1.000 0.783 CB 1.513 24 residues pruned to eliminate duplicates Z: 7 12.304 2.047 0.325 0.885 1.000 0.667 CA 1.338 7 residues pruned to eliminate duplicates Z: 29 26.932 2.100 0.740 0.420 0.964 0.714 CB 1.570 29 residues pruned to eliminate duplicates Z: 24 35.862 2.203 0.544 0.939 1.000 0.957 CB 1.527 24 residues pruned to eliminate duplicates Z: 24 44.724 2.263 0.779 0.955 1.000 0.870 CB 1.591 24 residues pruned to eliminate duplicates Z: 106 64.053 2.145 0.985 0.624 0.933 0.657 CB 1.399 106 residues pruned to eliminate duplicates Z: 24 29.355 2.218 0.419 0.919 0.957 0.826 CB 1.434 24 residues pruned to eliminate duplicates Z: 19 44.708 2.337 1.112 0.942 0.944 0.722 CB 1.568 19 residues pruned to eliminate duplicates Z: 15 18.579 1.936 0.644 0.877 0.929 0.786 CB 1.220 15 residues pruned to eliminate duplicates Z: 6 6.428 1.729 0.465 0.693 0.800 0.800 CB 1.190 6 residues pruned to eliminate duplicates Z: 23 49.590 2.274 1.274 0.953 0.955 0.909 CB 1.474 23 residues pruned to eliminate duplicates Z: 20 54.276 2.335 1.627 0.952 1.000 0.579 CB 1.399 20 residues pruned to eliminate duplicates Z: 65 51.730 2.180 0.872 0.667 0.953 0.641 CB 1.425 65 residues pruned to eliminate duplicates Z: 106 64.822 2.148 1.018 0.610 0.962 0.505 CB 1.367 106 residues pruned to eliminate duplicates Z: 45 39.893 2.162 0.809 0.676 0.977 0.727 CB 1.339 45 residues pruned to eliminate duplicates Z: 6 9.100 1.734 0.590 0.778 1.000 0.800 CA 1.155 6 residues pruned to eliminate duplicates Z: 23 39.071 2.262 0.890 0.929 0.909 0.909 CB 1.499 23 residues pruned to eliminate duplicates Z: 25 45.081 2.130 1.179 0.919 0.958 0.667 CB 1.458 25 residues pruned to eliminate duplicates Z: 13 18.628 2.017 0.921 0.891 0.750 0.583 CB 1.331 13 residues pruned to eliminate duplicates Z: 24 38.253 2.171 0.726 0.927 1.000 0.957 CA 1.491 24 residues pruned to eliminate duplicates Z: 151 74.954 2.174 0.870 0.633 0.947 0.707 CB 1.403 151 residues pruned to eliminate duplicates Z: 23 41.722 2.178 1.302 0.940 1.000 0.500 CB 1.232 23 residues pruned to eliminate duplicates Z: 54 51.141 2.184 1.065 0.579 0.943 0.623 CB 1.530 54 residues pruned to eliminate duplicates Z: 81 50.168 2.149 0.751 0.664 0.950 0.637 CB 1.348 81 residues pruned to eliminate duplicates Z: 66 39.725 2.097 0.848 0.533 0.862 0.631 CB 1.427 66 residues pruned to eliminate duplicates Z: 23 32.935 2.152 0.908 0.864 0.909 0.591 CB 1.378 23 residues pruned to eliminate duplicates Z: 46 48.949 2.176 1.063 0.688 0.978 0.711 CB 1.400 46 residues pruned to eliminate duplicates Z: 30 24.323 2.044 0.784 0.345 1.000 0.690 CB 1.466 30 residues pruned to eliminate duplicates Z: 24 8.432 1.842 0.523 0.307 0.826 0.478 CB 0.940 24 residues pruned to eliminate duplicates Z: 53 36.759 2.147 0.736 0.609 0.885 0.558 CB 1.395 53 residues pruned to eliminate duplicates Z: 24 48.342 2.230 1.196 0.917 1.000 0.696 CB 1.453 24 residues pruned to eliminate duplicates Z: 16 20.599 1.860 0.826 0.868 1.000 0.667 CB 1.145 16 residues pruned to eliminate duplicates Z: 9 10.994 1.979 0.310 0.876 1.000 1.000 CB 1.090 9 residues pruned to eliminate duplicates Z: 7 8.429 1.800 0.586 0.713 1.000 0.833 CB 0.994 7 residues pruned to eliminate duplicates Z: 59 52.469 2.185 0.990 0.580 0.983 0.638 CB 1.493 59 residues pruned to eliminate duplicates Z: 15 16.606 1.946 0.997 0.371 0.929 0.714 CB 1.413 16 residues pruned to eliminate duplicates Z: 52 43.161 2.183 0.854 0.602 0.922 0.667 CB 1.471 52 residues pruned to eliminate duplicates Z: 14 20.709 1.994 0.685 0.882 0.923 0.692 CB 1.341 14 residues pruned to eliminate duplicates Z: 45 41.705 2.188 0.791 0.705 0.955 0.705 CB 1.395 45 residues pruned to eliminate duplicates Z: 37 43.664 2.169 1.123 0.702 0.944 0.806 CB 1.392 37 residues pruned to eliminate duplicates Z: 35 38.934 2.016 0.804 0.786 0.971 0.912 CA 1.471 35 residues pruned to eliminate duplicates Z: 14 20.953 2.007 0.953 0.896 0.846 0.769 CA 1.255 14 residues pruned to eliminate duplicates Z: 21 25.292 2.098 0.901 0.405 1.000 0.600 CB 1.566 21 residues pruned to eliminate duplicates Z: 9 8.791 1.795 0.775 0.314 0.875 0.500 CB 1.370 9 residues pruned to eliminate duplicates Z: 23 43.048 2.232 1.041 0.933 0.955 0.636 CB 1.473 23 residues pruned to eliminate duplicates Z: 105 49.845 2.134 0.676 0.628 0.923 0.644 CB 1.313 105 residues pruned to eliminate duplicates Z: 65 34.693 2.085 0.659 0.634 0.859 0.703 CB 1.287 65 residues pruned to eliminate duplicates Z: 127 65.436 2.161 0.821 0.676 0.929 0.651 CB 1.357 127 residues pruned to eliminate duplicates Z: 42 46.858 2.180 1.005 0.723 0.976 0.756 CB 1.403 42 residues pruned to eliminate duplicates Z: 23 55.152 2.237 1.342 0.940 1.000 0.500 CA 1.559 23 residues pruned to eliminate duplicates Z: 99 51.512 2.138 0.745 0.631 0.929 0.653 CB 1.329 99 residues pruned to eliminate duplicates Z: 135 69.073 2.164 0.821 0.660 0.955 0.679 CB 1.366 135 residues pruned to eliminate duplicates Z: 9 15.856 1.841 1.117 0.885 1.000 0.875 CB 1.038 9 residues pruned to eliminate duplicates Z: 22 34.117 2.055 1.248 0.940 0.810 0.619 CB 1.383 22 residues pruned to eliminate duplicates Z: 22 42.286 2.236 1.229 0.940 1.000 0.810 CB 1.286 22 residues pruned to eliminate duplicates Z: 24 49.461 2.213 1.382 0.943 0.957 0.870 CB 1.418 24 residues pruned to eliminate duplicates Z: 6 5.135 1.385 0.693 0.479 1.000 0.800 N 1.000 Z: 35 26.352 1.982 0.896 0.545 0.882 0.559 CB 1.304 35 residues pruned to eliminate duplicates Z: 7 2.772 1.450 0.684 0.420 0.667 0.500 N 0.755 Z: 19 17.132 2.093 0.886 0.455 0.889 0.667 CB 1.205 19 residues pruned to eliminate duplicates Z: 28 25.275 2.004 0.923 0.617 0.926 0.778 CB 1.221 28 residues pruned to eliminate duplicates Z: 86 65.621 2.166 1.124 0.602 0.976 0.518 CB 1.438 85 residues pruned to eliminate duplicates Z: 32 37.093 2.196 0.814 0.740 0.935 0.645 CB 1.442 32 residues pruned to eliminate duplicates Z: 6 7.715 1.792 0.193 0.838 1.000 0.800 CA 1.206 6 residues pruned to eliminate duplicates Z: 20 21.270 2.034 0.900 0.373 0.947 0.632 CB 1.528 20 residues pruned to eliminate duplicates Z: 10 10.972 1.883 0.596 0.779 1.000 0.556 CB 0.951 10 residues pruned to eliminate duplicates Z: 141 69.325 2.156 0.838 0.684 0.907 0.686 CB 1.376 141 residues pruned to eliminate duplicates Z: 7 5.737 1.939 0.471 0.324 0.833 0.500 CB 1.196 7 residues pruned to eliminate duplicates Z: 42 40.979 2.179 0.672 0.734 0.976 0.805 CB 1.459 42 residues pruned to eliminate duplicates Z: 45 39.504 2.156 0.773 0.684 0.955 0.682 CB 1.378 45 residues pruned to eliminate duplicates Z: 19 36.548 2.250 0.652 0.925 1.000 0.944 CB 1.626 19 residues pruned to eliminate duplicates Z: 6 2.470 1.394 0.420 0.100 0.800 0.400 CB 1.162 Z: 72 50.884 2.069 0.965 0.557 0.958 0.718 CB 1.468 58 residues pruned to eliminate duplicates Z: 75 53.297 2.132 0.986 0.551 0.959 0.676 CB 1.452 75 residues pruned to eliminate duplicates Z: 51 55.083 2.187 1.092 0.605 0.980 0.680 CB 1.572 51 residues pruned to eliminate duplicates Z: 8 3.347 1.595 0.535 0.190 0.714 0.143 CB 1.049 8 residues pruned to eliminate duplicates Z: 6 3.894 2.034 0.130 0.556 0.800 0.400 CB 0.897 6 residues pruned to eliminate duplicates Z: 39 43.474 2.157 0.775 0.774 0.974 0.711 CB 1.485 39 residues pruned to eliminate duplicates 183 residues left after pruning, divided into chains as follows: A: 183 CC for partial structure against native data = 45.91 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.470, Connect. = 0.724 for dens.mod. cycle 1 = 0.300, Contrast = 0.553, Connect. = 0.758 for dens.mod. cycle 2 = 0.300, Contrast = 0.660, Connect. = 0.784 for dens.mod. cycle 3 = 0.300, Contrast = 0.672, Connect. = 0.787 for dens.mod. cycle 4 = 0.300, Contrast = 0.686, Connect. = 0.788 for dens.mod. cycle 5 = 0.300, Contrast = 0.692, Connect. = 0.789 for dens.mod. cycle 6 = 0.300, Contrast = 0.698, Connect. = 0.791 for dens.mod. cycle 7 = 0.300, Contrast = 0.700, Connect. = 0.791 for dens.mod. cycle 8 = 0.300, Contrast = 0.703, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.704, Connect. = 0.792 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1194 peaks > 0.5 sigma used to seed fragment search Space for about 270 unique residues taking solvent into account 239 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 51.748 2.319 1.189 0.903 0.957 0.609 CB 1.583 B: 22 50.615 2.404 1.018 0.936 1.000 0.810 CB 1.585 C: 24 54.870 2.349 1.353 0.898 0.957 0.783 CB 1.548 25 residues pruned to eliminate duplicates D: 24 46.213 2.332 0.921 0.925 0.957 0.652 CB 1.578 24 residues pruned to eliminate duplicates E: 24 54.172 2.372 1.170 0.910 0.957 0.696 CB 1.626 23 residues pruned to eliminate duplicates F: 24 46.338 2.246 0.990 0.893 1.000 0.826 CB 1.552 23 residues pruned to eliminate duplicates G: 28 40.898 2.206 0.868 0.905 0.963 0.889 CB 1.412 H: 23 48.988 2.398 0.945 0.954 0.955 0.864 CB 1.613 I: 19 36.451 2.278 0.891 0.905 0.944 0.833 CB 1.503 20 residues pruned to eliminate duplicates J: 23 49.203 2.296 1.362 0.930 0.955 0.409 CB 1.417 21 residues pruned to eliminate duplicates K: 13 37.028 2.337 0.949 0.928 1.000 0.917 CA 1.643 14 residues pruned to eliminate duplicates L: 24 50.667 2.368 0.885 0.935 1.000 0.739 CB 1.649 23 residues pruned to eliminate duplicates M: 11 19.735 2.082 0.713 0.878 0.900 0.700 CB 1.411 11 residues pruned to eliminate duplicates N: 13 26.758 2.133 0.750 0.895 1.000 0.667 CB 1.483 13 residues pruned to eliminate duplicates O: 24 56.034 2.354 1.081 0.957 1.000 0.913 CB 1.636 24 residues pruned to eliminate duplicates P: 24 53.304 2.340 1.025 0.957 1.000 0.913 CB 1.609 24 residues pruned to eliminate duplicates Q: 22 53.487 2.352 1.325 0.916 1.000 0.524 CB 1.507 24 residues pruned to eliminate duplicates R: 23 47.870 2.358 1.059 0.915 1.000 0.818 CB 1.485 23 residues pruned to eliminate duplicates S: 24 45.827 2.330 0.945 0.903 0.957 0.826 CB 1.572 24 residues pruned to eliminate duplicates T: 28 52.800 2.291 1.048 0.942 1.000 0.704 CB 1.502 27 residues pruned to eliminate duplicates U: 14 20.565 2.196 0.535 0.911 0.923 0.769 CB 1.299 14 residues pruned to eliminate duplicates V: 25 42.786 2.329 0.813 0.868 0.958 0.750 CB 1.578 25 residues pruned to eliminate duplicates W: 6 11.521 1.942 0.514 0.833 1.000 0.600 CA 1.315 X: 8 11.014 1.953 0.311 0.752 1.000 0.857 CA 1.298 6 residues pruned to eliminate duplicates Y: 20 44.700 2.333 1.257 0.923 0.947 0.842 CB 1.445 20 residues pruned to eliminate duplicates Z: 22 48.321 2.311 1.190 0.900 0.952 0.762 CB 1.563 22 residues pruned to eliminate duplicates Z: 24 49.601 2.376 1.156 0.881 0.913 0.565 CB 1.601 24 residues pruned to eliminate duplicates Z: 23 50.330 2.421 1.011 0.902 0.955 0.682 CB 1.646 23 residues pruned to eliminate duplicates Z: 24 57.116 2.370 1.190 0.955 1.000 0.783 CB 1.577 24 residues pruned to eliminate duplicates Z: 21 52.423 2.350 1.502 0.935 1.000 0.300 CB 1.389 21 residues pruned to eliminate duplicates Z: 28 49.771 2.283 1.135 0.941 0.926 0.593 CB 1.473 28 residues pruned to eliminate duplicates Z: 21 49.456 2.332 1.253 0.950 1.000 0.750 CB 1.452 20 residues pruned to eliminate duplicates Z: 152 85.622 2.269 0.926 0.638 0.940 0.629 CB 1.490 79 residues pruned to eliminate duplicates Z: 24 43.658 2.224 1.255 0.909 0.913 0.609 CB 1.410 24 residues pruned to eliminate duplicates Z: 25 39.484 2.266 0.739 0.935 0.917 0.833 CB 1.554 25 residues pruned to eliminate duplicates Z: 21 50.819 2.343 1.302 0.901 0.950 0.400 CB 1.583 21 residues pruned to eliminate duplicates Z: 23 52.595 2.399 0.941 0.956 1.000 0.818 CB 1.653 23 residues pruned to eliminate duplicates Z: 23 41.553 2.362 0.664 0.931 0.955 0.818 CB 1.650 23 residues pruned to eliminate duplicates Z: 23 52.600 2.395 1.061 0.947 0.955 0.773 CB 1.645 23 residues pruned to eliminate duplicates Z: 23 49.395 2.330 1.345 0.892 0.955 0.636 CB 1.451 23 residues pruned to eliminate duplicates Z: 22 37.674 2.296 0.640 0.925 1.000 0.905 CB 1.533 22 residues pruned to eliminate duplicates Z: 25 29.305 2.178 0.273 0.934 1.000 0.958 CB 1.505 25 residues pruned to eliminate duplicates Z: 29 57.127 2.214 1.254 0.902 0.964 0.714 CB 1.600 28 residues pruned to eliminate duplicates Z: 154 93.323 2.285 0.925 0.722 0.948 0.680 CB 1.480 152 residues pruned to eliminate duplicates Z: 17 31.178 2.386 0.667 0.903 0.938 0.812 CB 1.489 17 residues pruned to eliminate duplicates Z: 23 47.645 2.298 1.024 0.905 1.000 0.682 CB 1.555 23 residues pruned to eliminate duplicates Z: 24 47.830 2.339 0.855 0.948 1.000 0.870 CB 1.588 24 residues pruned to eliminate duplicates Z: 29 55.212 2.258 1.134 0.947 1.000 0.786 CB 1.496 29 residues pruned to eliminate duplicates Z: 24 56.752 2.384 1.240 0.911 0.957 0.652 CB 1.642 24 residues pruned to eliminate duplicates Z: 24 48.924 2.374 0.802 0.939 1.000 0.870 CB 1.658 24 residues pruned to eliminate duplicates Z: 24 49.425 2.357 0.999 0.947 0.957 0.609 CB 1.581 24 residues pruned to eliminate duplicates Z: 23 43.451 2.388 0.720 0.919 0.955 0.909 CB 1.665 23 residues pruned to eliminate duplicates Z: 24 51.572 2.269 1.175 0.952 0.957 0.696 CB 1.569 24 residues pruned to eliminate duplicates Z: 21 45.264 2.344 0.851 0.938 0.950 0.850 CB 1.708 21 residues pruned to eliminate duplicates Z: 23 53.944 2.309 1.310 0.910 1.000 0.682 CB 1.529 23 residues pruned to eliminate duplicates Z: 23 56.557 2.387 1.141 0.952 1.000 0.773 CB 1.625 23 residues pruned to eliminate duplicates Z: 13 49.523 2.467 1.357 0.919 1.000 0.583 CB 1.732 13 residues pruned to eliminate duplicates Z: 7 10.322 2.188 0.059 0.882 0.833 0.667 CA 1.578 7 residues pruned to eliminate duplicates Z: 45 44.727 2.286 0.701 0.666 0.977 0.705 CB 1.522 45 residues pruned to eliminate duplicates Z: 25 43.334 2.291 0.869 0.875 0.958 0.833 CB 1.567 25 residues pruned to eliminate duplicates Z: 25 46.562 2.282 0.805 0.918 1.000 0.917 CB 1.627 25 residues pruned to eliminate duplicates Z: 9 17.141 2.068 0.593 0.857 0.875 0.875 CA 1.549 9 residues pruned to eliminate duplicates Z: 25 33.361 2.215 0.423 0.919 0.958 0.917 CB 1.589 25 residues pruned to eliminate duplicates Z: 152 84.150 2.280 0.853 0.623 0.940 0.629 CB 1.535 152 residues pruned to eliminate duplicates Z: 19 32.746 2.203 0.836 0.917 1.000 0.833 CB 1.346 19 residues pruned to eliminate duplicates Z: 9 17.077 2.151 0.763 0.911 1.000 0.875 CB 1.129 9 residues pruned to eliminate duplicates Z: 14 24.116 2.123 0.645 0.888 0.923 0.846 CB 1.496 14 residues pruned to eliminate duplicates Z: 25 47.981 2.306 1.131 0.870 0.958 0.708 CB 1.518 25 residues pruned to eliminate duplicates Z: 6 15.450 2.094 0.619 0.830 1.000 0.400 CA 1.532 6 residues pruned to eliminate duplicates Z: 24 37.133 2.273 0.592 0.908 0.957 0.913 CB 1.588 24 residues pruned to eliminate duplicates Z: 6 10.675 2.100 0.338 0.841 1.000 1.000 CB 1.267 6 residues pruned to eliminate duplicates Z: 9 9.289 1.743 0.473 0.837 1.000 0.750 CA 0.956 9 residues pruned to eliminate duplicates Z: 28 55.495 2.280 1.151 0.937 1.000 0.741 CB 1.515 28 residues pruned to eliminate duplicates Z: 15 27.089 2.248 0.609 0.887 0.929 0.857 CA 1.555 15 residues pruned to eliminate duplicates Z: 28 54.202 2.322 1.026 0.954 0.963 0.889 CB 1.584 28 residues pruned to eliminate duplicates Z: 16 29.427 2.246 0.935 0.881 0.867 0.800 CA 1.461 16 residues pruned to eliminate duplicates Z: 24 53.770 2.322 1.346 0.934 0.913 0.522 CB 1.572 24 residues pruned to eliminate duplicates Z: 9 10.738 1.986 0.308 0.882 1.000 0.875 CA 1.058 9 residues pruned to eliminate duplicates Z: 88 68.229 2.282 0.885 0.629 0.943 0.759 CB 1.597 88 residues pruned to eliminate duplicates Z: 24 57.499 2.344 1.271 0.953 1.000 0.826 CB 1.550 24 residues pruned to eliminate duplicates Z: 20 35.752 2.289 0.831 0.909 1.000 0.842 CB 1.389 20 residues pruned to eliminate duplicates Z: 76 62.995 2.280 0.813 0.736 0.920 0.667 CB 1.548 76 residues pruned to eliminate duplicates Z: 17 35.764 2.132 0.948 0.931 1.000 0.812 CB 1.505 17 residues pruned to eliminate duplicates Z: 77 69.466 2.287 0.956 0.738 0.961 0.697 CB 1.498 77 residues pruned to eliminate duplicates Z: 24 49.976 2.366 1.079 0.899 0.957 0.565 CB 1.583 24 residues pruned to eliminate duplicates Z: 23 45.879 2.333 1.010 0.921 0.955 0.909 CB 1.538 23 residues pruned to eliminate duplicates Z: 10 10.688 2.013 0.807 0.855 0.889 0.667 CB 0.813 10 residues pruned to eliminate duplicates Z: 9 12.248 2.062 0.226 0.881 1.000 0.875 CA 1.241 9 residues pruned to eliminate duplicates Z: 14 14.860 2.008 0.782 0.729 0.923 0.538 CB 1.016 14 residues pruned to eliminate duplicates Z: 9 11.675 2.061 0.258 0.855 0.875 0.875 CB 1.344 9 residues pruned to eliminate duplicates Z: 30 33.750 2.220 0.798 0.410 1.000 0.586 CB 1.726 30 residues pruned to eliminate duplicates Z: 183 99.094 2.282 0.927 0.650 0.951 0.665 CB 1.528 183 residues pruned to eliminate duplicates Z: 29 56.924 2.234 1.240 0.947 1.000 0.536 CB 1.485 29 residues pruned to eliminate duplicates Z: 51 54.345 2.316 0.838 0.609 0.960 0.640 CB 1.696 51 residues pruned to eliminate duplicates Z: 22 57.249 2.428 1.268 0.927 0.952 0.714 CB 1.670 22 residues pruned to eliminate duplicates Z: 153 81.351 2.267 0.812 0.621 0.941 0.658 CB 1.523 153 residues pruned to eliminate duplicates Z: 22 51.531 2.269 1.227 0.939 1.000 0.714 CB 1.546 22 residues pruned to eliminate duplicates Z: 6 5.337 1.642 0.389 0.679 0.800 0.400 CB 1.110 Z: 9 12.389 2.037 0.333 0.897 1.000 0.750 CA 1.155 9 residues pruned to eliminate duplicates Z: 23 52.237 2.303 1.246 0.945 1.000 0.545 CB 1.491 23 residues pruned to eliminate duplicates Z: 21 58.461 2.428 1.405 0.910 0.950 0.550 CB 1.671 21 residues pruned to eliminate duplicates Z: 19 37.074 2.347 0.989 0.892 0.944 0.667 CB 1.424 19 residues pruned to eliminate duplicates Z: 14 15.188 1.981 0.625 0.739 0.923 0.615 CB 1.144 14 residues pruned to eliminate duplicates Z: 180 91.017 2.265 0.856 0.635 0.944 0.642 CB 1.510 180 residues pruned to eliminate duplicates Z: 9 14.518 1.965 0.468 0.871 1.000 0.875 CA 1.298 9 residues pruned to eliminate duplicates Z: 66 46.606 2.207 0.637 0.662 0.969 0.723 CB 1.421 66 residues pruned to eliminate duplicates Z: 6 5.419 1.721 0.052 0.750 0.800 0.600 CB 1.338 6 residues pruned to eliminate duplicates Z: 6 8.653 1.718 0.263 0.863 1.000 0.600 CA 1.308 6 residues pruned to eliminate duplicates Z: 23 56.646 2.358 1.280 0.952 1.000 0.818 CB 1.547 23 residues pruned to eliminate duplicates Z: 14 36.038 2.246 1.130 0.852 0.923 0.615 CB 1.675 14 residues pruned to eliminate duplicates Z: 7 11.144 1.912 0.548 0.570 1.000 0.667 CB 1.437 7 residues pruned to eliminate duplicates Z: 23 26.348 2.219 0.488 0.868 0.909 0.773 CB 1.368 23 residues pruned to eliminate duplicates Z: 13 24.577 2.321 0.447 0.915 1.000 0.833 CB 1.492 13 residues pruned to eliminate duplicates Z: 183 92.473 2.266 0.775 0.656 0.956 0.687 CB 1.542 183 residues pruned to eliminate duplicates Z: 7 11.287 2.068 0.231 0.832 1.000 0.500 CB 1.359 7 residues pruned to eliminate duplicates Z: 16 21.327 2.000 0.680 0.875 0.933 0.667 CB 1.277 16 residues pruned to eliminate duplicates Z: 13 21.469 2.127 0.648 0.875 0.917 0.750 CB 1.403 13 residues pruned to eliminate duplicates Z: 57 41.336 2.138 0.925 0.617 0.911 0.518 CB 1.320 57 residues pruned to eliminate duplicates Z: 128 57.896 2.174 0.660 0.613 0.913 0.614 CB 1.401 128 residues pruned to eliminate duplicates Z: 17 32.557 2.304 0.522 0.942 1.000 0.938 CA 1.610 17 residues pruned to eliminate duplicates Z: 62 54.084 2.247 0.909 0.570 0.934 0.689 CB 1.614 62 residues pruned to eliminate duplicates Z: 8 10.525 2.141 0.061 0.870 1.000 0.857 CB 1.278 8 residues pruned to eliminate duplicates Z: 152 82.335 2.270 0.766 0.627 0.967 0.662 CB 1.534 152 residues pruned to eliminate duplicates Z: 16 16.566 2.046 0.668 0.380 0.933 0.733 CB 1.526 16 residues pruned to eliminate duplicates Z: 7 9.891 2.134 0.119 0.828 1.000 0.500 CA 1.273 7 residues pruned to eliminate duplicates Z: 6 8.916 2.146 0.264 0.832 1.000 0.800 CB 1.104 6 residues pruned to eliminate duplicates Z: 99 62.014 2.217 0.789 0.610 0.949 0.694 CB 1.499 99 residues pruned to eliminate duplicates Z: 71 52.006 2.233 0.884 0.514 0.957 0.600 CB 1.523 71 residues pruned to eliminate duplicates Z: 14 7.497 1.678 0.583 0.331 0.846 0.385 CB 1.114 14 residues pruned to eliminate duplicates Z: 19 33.572 2.127 1.060 0.810 0.944 0.667 CB 1.459 19 residues pruned to eliminate duplicates Z: 24 36.570 2.260 0.591 0.943 0.957 0.870 CB 1.537 24 residues pruned to eliminate duplicates Z: 8 4.500 1.865 0.558 0.312 0.857 0.571 CB 0.841 8 residues pruned to eliminate duplicates Z: 55 55.593 2.295 0.857 0.598 0.981 0.648 CB 1.648 55 residues pruned to eliminate duplicates Z: 13 7.630 1.728 0.494 0.339 0.833 0.583 CB 1.220 13 residues pruned to eliminate duplicates Z: 8 4.343 1.717 0.300 0.603 0.571 0.571 CA 1.166 8 residues pruned to eliminate duplicates Z: 68 51.363 2.195 0.881 0.549 0.925 0.657 CB 1.566 68 residues pruned to eliminate duplicates Z: 50 36.638 2.169 0.590 0.589 0.898 0.673 CB 1.552 50 residues pruned to eliminate duplicates Z: 89 67.043 2.272 0.936 0.683 0.955 0.591 CB 1.439 89 residues pruned to eliminate duplicates Z: 76 69.896 2.261 0.959 0.740 0.960 0.787 CB 1.530 76 residues pruned to eliminate duplicates Z: 34 37.522 2.189 0.695 0.712 0.970 0.667 CB 1.498 34 residues pruned to eliminate duplicates Z: 30 26.848 2.213 0.655 0.395 0.897 0.517 CB 1.697 30 residues pruned to eliminate duplicates Z: 23 59.802 2.416 1.305 0.904 0.955 0.682 CB 1.709 23 residues pruned to eliminate duplicates Z: 73 60.225 2.269 0.933 0.555 0.986 0.653 CB 1.556 73 residues pruned to eliminate duplicates Z: 22 25.513 2.130 0.904 0.445 0.857 0.619 CB 1.696 22 residues pruned to eliminate duplicates Z: 14 36.534 2.328 1.169 0.907 0.923 0.538 CB 1.545 14 residues pruned to eliminate duplicates Z: 71 68.026 2.264 0.854 0.792 0.971 0.757 CB 1.543 71 residues pruned to eliminate duplicates Z: 8 13.458 1.923 0.871 0.517 1.000 0.571 CA 1.391 8 residues pruned to eliminate duplicates Z: 49 41.509 2.138 0.838 0.625 0.938 0.667 CB 1.446 49 residues pruned to eliminate duplicates Z: 17 21.743 2.182 0.745 0.545 0.938 0.750 CB 1.457 17 residues pruned to eliminate duplicates Z: 41 45.856 2.281 0.916 0.515 1.000 0.650 CB 1.634 47 residues pruned to eliminate duplicates Z: 32 20.963 2.029 0.573 0.393 0.871 0.645 CB 1.517 32 residues pruned to eliminate duplicates Z: 41 54.719 2.294 0.887 0.730 0.975 0.725 CB 1.666 41 residues pruned to eliminate duplicates Z: 77 56.976 2.281 0.672 0.720 0.934 0.816 CB 1.504 77 residues pruned to eliminate duplicates Z: 19 21.589 2.162 0.564 0.568 0.944 0.611 CB 1.491 19 residues pruned to eliminate duplicates Z: 8 15.731 2.056 0.928 0.867 1.000 0.714 CB 1.097 8 residues pruned to eliminate duplicates Z: 29 48.135 2.120 1.089 0.919 1.000 0.679 CB 1.448 29 residues pruned to eliminate duplicates Z: 53 54.364 2.254 0.880 0.600 0.981 0.712 CB 1.649 53 residues pruned to eliminate duplicates Z: 15 18.360 1.782 0.897 0.864 0.929 0.571 CB 1.146 15 residues pruned to eliminate duplicates Z: 13 18.089 2.103 0.729 0.725 0.917 0.583 CB 1.279 13 residues pruned to eliminate duplicates 6 1.209 1.349 0.123 0.324 0.800 0.600 CB 0.541 ? Z: 28 43.864 2.234 1.218 0.937 0.926 0.444 CB 1.281 28 residues pruned to eliminate duplicates Z: 8 10.577 1.705 0.416 0.715 1.000 0.857 CB 1.362 8 residues pruned to eliminate duplicates Z: 14 23.930 2.219 0.586 0.862 0.923 0.769 CB 1.501 14 residues pruned to eliminate duplicates Z: 21 55.818 2.345 1.340 0.932 0.950 0.450 CB 1.672 21 residues pruned to eliminate duplicates Z: 50 40.874 2.147 0.800 0.633 0.959 0.714 CB 1.390 50 residues pruned to eliminate duplicates Z: 78 60.393 2.276 0.938 0.557 0.974 0.675 CB 1.516 78 residues pruned to eliminate duplicates Z: 64 52.525 2.231 0.829 0.562 0.968 0.635 CB 1.578 64 residues pruned to eliminate duplicates Z: 22 47.902 2.345 1.367 0.930 1.000 0.476 CB 1.317 22 residues pruned to eliminate duplicates Z: 94 61.624 2.253 0.792 0.645 0.925 0.688 CB 1.495 94 residues pruned to eliminate duplicates Z: 9 11.771 2.004 0.400 0.794 1.000 0.875 CB 1.146 9 residues pruned to eliminate duplicates Z: 47 45.808 2.208 0.878 0.686 0.913 0.696 CB 1.504 47 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 35 26.586 2.057 0.634 0.368 0.971 0.529 CB 1.610 35 residues pruned to eliminate duplicates Z: 59 52.624 2.296 0.803 0.581 0.948 0.724 CB 1.629 59 residues pruned to eliminate duplicates Z: 153 79.864 2.264 0.765 0.619 0.941 0.658 CB 1.541 153 residues pruned to eliminate duplicates Z: 65 51.035 2.210 0.779 0.567 0.953 0.641 CB 1.596 65 residues pruned to eliminate duplicates Z: 54 52.379 2.257 0.829 0.612 0.943 0.755 CB 1.662 54 residues pruned to eliminate duplicates Z: 149 79.179 2.275 0.741 0.612 0.959 0.689 CB 1.541 149 residues pruned to eliminate duplicates Z: 67 49.923 2.213 0.757 0.541 0.955 0.636 CB 1.591 67 residues pruned to eliminate duplicates Z: 33 29.230 2.163 0.755 0.387 0.938 0.781 CB 1.637 33 residues pruned to eliminate duplicates Z: 107 64.286 2.254 0.820 0.603 0.906 0.679 CB 1.524 107 residues pruned to eliminate duplicates Z: 152 76.503 2.260 0.728 0.633 0.927 0.702 CB 1.517 152 residues pruned to eliminate duplicates Z: 152 77.911 2.268 0.717 0.613 0.954 0.662 CB 1.533 152 residues pruned to eliminate duplicates Z: 109 67.388 2.244 0.848 0.599 0.926 0.704 CB 1.537 109 residues pruned to eliminate duplicates Z: 66 51.086 2.224 0.840 0.534 0.938 0.631 CB 1.595 66 residues pruned to eliminate duplicates Z: 61 55.327 2.291 0.824 0.567 0.983 0.650 CB 1.629 61 residues pruned to eliminate duplicates Z: 9 13.641 1.846 0.672 0.708 1.000 0.250 CA 1.293 9 residues pruned to eliminate duplicates Z: 30 28.476 2.196 0.728 0.390 0.931 0.724 CA 1.681 30 residues pruned to eliminate duplicates Z: 153 78.248 2.257 0.738 0.628 0.941 0.704 CB 1.524 153 residues pruned to eliminate duplicates Z: 107 67.522 2.246 0.814 0.614 0.943 0.726 CB 1.532 107 residues pruned to eliminate duplicates Z: 152 78.775 2.265 0.719 0.624 0.954 0.715 CB 1.536 152 residues pruned to eliminate duplicates Z: 152 80.321 2.272 0.801 0.617 0.940 0.662 CB 1.520 152 residues pruned to eliminate duplicates Z: 106 67.926 2.262 0.824 0.612 0.943 0.657 CB 1.533 106 residues pruned to eliminate duplicates Z: 68 47.098 2.167 0.752 0.545 0.940 0.627 CB 1.541 68 residues pruned to eliminate duplicates Z: 106 62.816 2.255 0.693 0.610 0.952 0.714 CB 1.518 106 residues pruned to eliminate duplicates Z: 30 32.021 2.224 0.720 0.416 1.000 0.724 CB 1.696 30 residues pruned to eliminate duplicates Z: 105 67.463 2.262 0.799 0.608 0.952 0.712 CB 1.541 105 residues pruned to eliminate duplicates Z: 110 64.253 2.216 0.778 0.601 0.945 0.734 CB 1.501 110 residues pruned to eliminate duplicates Z: 31 31.842 2.250 0.778 0.402 0.933 0.667 CA 1.726 31 residues pruned to eliminate duplicates Z: 60 52.892 2.294 0.864 0.559 0.932 0.661 CB 1.632 60 residues pruned to eliminate duplicates Z: 150 76.327 2.267 0.778 0.596 0.933 0.718 CB 1.517 150 residues pruned to eliminate duplicates Z: 182 90.806 2.281 0.757 0.654 0.950 0.718 CB 1.536 182 residues pruned to eliminate duplicates Z: 105 64.697 2.248 0.772 0.619 0.933 0.692 CB 1.526 105 residues pruned to eliminate duplicates Z: 132 68.293 2.241 0.677 0.609 0.939 0.679 CB 1.525 132 residues pruned to eliminate duplicates Z: 149 81.460 2.269 0.789 0.631 0.953 0.669 CB 1.531 149 residues pruned to eliminate duplicates Z: 184 93.198 2.275 0.813 0.661 0.934 0.727 CB 1.540 184 residues pruned to eliminate duplicates Z: 107 69.388 2.247 0.810 0.611 0.962 0.670 CB 1.549 107 residues pruned to eliminate duplicates Z: 60 51.006 2.279 0.775 0.578 0.949 0.729 CB 1.604 60 residues pruned to eliminate duplicates Z: 107 67.678 2.256 0.819 0.600 0.953 0.642 CB 1.528 107 residues pruned to eliminate duplicates Z: 169 90.585 2.301 0.814 0.638 0.958 0.708 CB 1.536 169 residues pruned to eliminate duplicates Z: 51 56.595 2.328 0.851 0.600 1.000 0.700 CB 1.689 51 residues pruned to eliminate duplicates Z: 107 66.351 2.254 0.805 0.599 0.934 0.698 CB 1.544 107 residues pruned to eliminate duplicates Z: 108 67.365 2.235 0.843 0.609 0.925 0.654 CB 1.541 108 residues pruned to eliminate duplicates Z: 88 67.450 2.289 0.848 0.603 0.966 0.690 CB 1.604 88 residues pruned to eliminate duplicates Z: 108 69.350 2.260 0.894 0.597 0.935 0.710 CB 1.527 108 residues pruned to eliminate duplicates Z: 24 50.270 2.343 1.151 0.906 0.957 0.870 CB 1.547 24 residues pruned to eliminate duplicates Z: 48 60.955 2.342 1.034 0.626 0.979 0.745 CB 1.694 48 residues pruned to eliminate duplicates Z: 106 69.697 2.255 0.873 0.615 0.943 0.657 CB 1.532 106 residues pruned to eliminate duplicates Z: 22 59.345 2.452 1.336 0.934 0.952 0.619 CB 1.655 22 residues pruned to eliminate duplicates Z: 59 56.788 2.292 0.899 0.589 0.983 0.638 CB 1.601 59 residues pruned to eliminate duplicates Z: 62 51.789 2.253 0.788 0.554 0.984 0.574 CB 1.588 62 residues pruned to eliminate duplicates Z: 182 97.664 2.282 0.823 0.652 0.972 0.669 CB 1.558 182 residues pruned to eliminate duplicates Z: 151 78.671 2.267 0.738 0.634 0.947 0.713 CB 1.518 151 residues pruned to eliminate duplicates Z: 34 42.061 2.251 0.980 0.695 0.939 0.576 CB 1.464 34 residues pruned to eliminate duplicates Z: 181 95.299 2.287 0.862 0.662 0.933 0.683 CB 1.538 181 residues pruned to eliminate duplicates Z: 107 68.618 2.243 0.840 0.598 0.962 0.642 CB 1.528 107 residues pruned to eliminate duplicates Z: 180 89.204 2.268 0.833 0.635 0.933 0.631 CB 1.515 180 residues pruned to eliminate duplicates Z: 7 10.836 1.889 0.490 0.567 1.000 0.667 CB 1.473 7 residues pruned to eliminate duplicates Z: 71 47.472 2.195 0.850 0.503 0.886 0.629 CB 1.572 71 residues pruned to eliminate duplicates Z: 107 68.734 2.260 0.820 0.612 0.953 0.679 CB 1.532 107 residues pruned to eliminate duplicates Z: 106 70.162 2.263 0.836 0.604 0.952 0.638 CB 1.567 106 residues pruned to eliminate duplicates Z: 120 69.259 2.238 0.888 0.570 0.924 0.672 CB 1.519 120 residues pruned to eliminate duplicates Z: 108 69.183 2.222 0.893 0.603 0.953 0.673 CB 1.512 108 residues pruned to eliminate duplicates Z: 152 82.208 2.273 0.785 0.626 0.960 0.709 CB 1.525 152 residues pruned to eliminate duplicates Z: 170 88.314 2.291 0.833 0.628 0.929 0.627 CB 1.544 170 residues pruned to eliminate duplicates Z: 17 27.181 2.231 0.806 0.775 0.938 0.875 CB 1.411 17 residues pruned to eliminate duplicates Z: 107 64.626 2.227 0.807 0.605 0.953 0.670 CB 1.482 107 residues pruned to eliminate duplicates Z: 107 67.248 2.246 0.917 0.584 0.915 0.623 CB 1.529 107 residues pruned to eliminate duplicates Z: 107 70.440 2.262 0.902 0.609 0.934 0.717 CB 1.535 107 residues pruned to eliminate duplicates Z: 152 79.211 2.264 0.831 0.618 0.927 0.675 CB 1.500 152 residues pruned to eliminate duplicates Z: 111 69.373 2.244 0.887 0.591 0.945 0.664 CB 1.514 111 residues pruned to eliminate duplicates Z: 110 68.676 2.217 0.904 0.598 0.945 0.661 CB 1.501 110 residues pruned to eliminate duplicates Z: 131 76.972 2.276 0.746 0.690 0.946 0.777 CB 1.509 131 residues pruned to eliminate duplicates Z: 152 84.658 2.275 0.863 0.627 0.954 0.642 CB 1.512 152 residues pruned to eliminate duplicates Z: 183 96.159 2.266 0.891 0.657 0.945 0.714 CB 1.521 183 residues pruned to eliminate duplicates Z: 106 68.932 2.245 0.859 0.621 0.952 0.648 CB 1.509 106 residues pruned to eliminate duplicates Z: 23 49.535 2.324 1.065 0.920 1.000 0.864 CB 1.550 23 residues pruned to eliminate duplicates Z: 108 70.989 2.235 0.955 0.617 0.935 0.636 CB 1.504 108 residues pruned to eliminate duplicates Z: 106 74.764 2.279 0.958 0.612 0.952 0.657 CB 1.544 106 residues pruned to eliminate duplicates Z: 110 71.244 2.250 0.951 0.599 0.945 0.578 CB 1.497 110 residues pruned to eliminate duplicates Z: 108 71.622 2.236 0.925 0.613 0.953 0.570 CB 1.516 108 residues pruned to eliminate duplicates Z: 88 73.615 2.300 1.002 0.612 0.977 0.632 CB 1.578 88 residues pruned to eliminate duplicates Z: 107 72.228 2.247 0.992 0.607 0.953 0.660 CB 1.485 107 residues pruned to eliminate duplicates Z: 106 74.425 2.256 1.009 0.608 0.962 0.543 CB 1.504 106 residues pruned to eliminate duplicates Z: 185 94.498 2.258 0.878 0.654 0.946 0.592 CB 1.506 185 residues pruned to eliminate duplicates Z: 107 71.385 2.257 0.926 0.612 0.953 0.623 CB 1.506 107 residues pruned to eliminate duplicates Z: 108 70.806 2.230 0.973 0.616 0.925 0.561 CB 1.507 108 residues pruned to eliminate duplicates Z: 150 86.408 2.287 0.888 0.625 0.960 0.658 CB 1.518 150 residues pruned to eliminate duplicates Z: 107 75.483 2.228 1.013 0.619 0.962 0.642 CB 1.519 107 residues pruned to eliminate duplicates Z: 107 71.731 2.235 1.028 0.600 0.943 0.538 CB 1.482 107 residues pruned to eliminate duplicates Z: 117 69.449 2.214 0.928 0.584 0.948 0.655 CB 1.469 117 residues pruned to eliminate duplicates Z: 107 75.996 2.251 1.009 0.612 0.962 0.679 CB 1.525 107 residues pruned to eliminate duplicates Z: 110 69.226 2.218 0.966 0.597 0.945 0.550 CB 1.467 110 residues pruned to eliminate duplicates Z: 107 71.243 2.236 1.005 0.611 0.943 0.594 CB 1.473 107 residues pruned to eliminate duplicates Z: 107 74.598 2.248 1.000 0.620 0.972 0.575 CB 1.480 107 residues pruned to eliminate duplicates Z: 151 79.108 2.257 0.821 0.622 0.927 0.667 CB 1.511 151 residues pruned to eliminate duplicates Z: 106 73.066 2.271 0.973 0.608 0.962 0.638 CB 1.493 106 residues pruned to eliminate duplicates Z: 107 72.731 2.269 0.975 0.615 0.934 0.632 CB 1.513 107 residues pruned to eliminate duplicates Z: 143 81.294 2.263 0.885 0.632 0.937 0.648 CB 1.508 143 residues pruned to eliminate duplicates Z: 110 74.977 2.262 0.992 0.591 0.972 0.633 CB 1.502 110 residues pruned to eliminate duplicates Z: 22 14.467 2.033 0.629 0.522 0.810 0.476 CB 1.152 22 residues pruned to eliminate duplicates Z: 106 75.128 2.265 0.968 0.610 0.971 0.648 CB 1.526 106 residues pruned to eliminate duplicates Z: 183 97.875 2.270 0.867 0.660 0.967 0.665 CB 1.526 183 residues pruned to eliminate duplicates Z: 107 74.997 2.265 0.965 0.606 0.972 0.660 CB 1.523 107 residues pruned to eliminate duplicates Z: 110 69.184 2.245 0.918 0.599 0.945 0.642 CB 1.482 110 residues pruned to eliminate duplicates Z: 150 77.025 2.259 0.814 0.617 0.933 0.631 CB 1.478 150 residues pruned to eliminate duplicates Z: 95 64.902 2.246 0.753 0.706 0.947 0.745 CB 1.490 95 residues pruned to eliminate duplicates Z: 65 45.769 2.241 0.612 0.641 0.953 0.656 CB 1.457 65 residues pruned to eliminate duplicates Z: 176 91.954 2.261 0.880 0.652 0.937 0.663 CB 1.515 176 residues pruned to eliminate duplicates Z: 46 43.968 2.300 0.601 0.681 0.978 0.689 CB 1.542 46 residues pruned to eliminate duplicates Z: 45 41.746 2.288 0.607 0.690 0.932 0.750 CB 1.544 45 residues pruned to eliminate duplicates Z: 46 41.933 2.292 0.686 0.674 0.911 0.733 CB 1.513 46 residues pruned to eliminate duplicates Z: 45 29.092 2.196 0.514 0.561 0.886 0.614 CB 1.404 45 residues pruned to eliminate duplicates Z: 77 63.320 2.291 0.791 0.718 0.934 0.724 CB 1.556 77 residues pruned to eliminate duplicates Z: 46 44.099 2.295 0.689 0.682 0.933 0.756 CB 1.537 46 residues pruned to eliminate duplicates Z: 45 41.828 2.291 0.608 0.660 0.955 0.727 CB 1.547 45 residues pruned to eliminate duplicates Z: 69 44.382 2.205 0.641 0.617 0.912 0.676 CB 1.460 69 residues pruned to eliminate duplicates Z: 150 85.690 2.276 0.894 0.638 0.953 0.678 CB 1.502 150 residues pruned to eliminate duplicates Z: 153 85.659 2.272 0.857 0.630 0.967 0.678 CB 1.507 153 residues pruned to eliminate duplicates Z: 151 84.129 2.278 0.841 0.624 0.960 0.653 CB 1.517 151 residues pruned to eliminate duplicates Z: 151 85.373 2.271 0.879 0.632 0.960 0.680 CB 1.502 151 residues pruned to eliminate duplicates Z: 76 63.916 2.298 0.808 0.733 0.947 0.720 CB 1.522 76 residues pruned to eliminate duplicates Z: 46 41.027 2.273 0.625 0.677 0.933 0.711 CB 1.507 46 residues pruned to eliminate duplicates Z: 70 57.590 2.319 0.758 0.703 0.928 0.710 CB 1.524 70 residues pruned to eliminate duplicates Z: 47 39.432 2.234 0.610 0.650 0.935 0.674 CB 1.504 47 residues pruned to eliminate duplicates Z: 45 47.498 2.304 0.755 0.680 0.977 0.705 CB 1.536 45 residues pruned to eliminate duplicates Z: 64 53.299 2.278 0.865 0.644 0.889 0.698 CB 1.555 64 residues pruned to eliminate duplicates Z: 39 51.252 2.352 0.749 0.739 1.000 0.684 CB 1.632 39 residues pruned to eliminate duplicates Z: 46 48.101 2.285 0.807 0.685 0.956 0.711 CB 1.535 46 residues pruned to eliminate duplicates Z: 63 58.036 2.342 0.878 0.688 0.935 0.694 CB 1.509 63 residues pruned to eliminate duplicates Z: 151 86.182 2.267 0.944 0.623 0.947 0.613 CB 1.502 151 residues pruned to eliminate duplicates Z: 90 62.922 2.251 0.915 0.699 0.921 0.652 CB 1.401 90 residues pruned to eliminate duplicates Z: 46 49.297 2.307 0.858 0.681 0.956 0.622 CB 1.520 46 residues pruned to eliminate duplicates Z: 47 44.718 2.289 0.802 0.657 0.935 0.674 CB 1.478 47 residues pruned to eliminate duplicates Z: 45 52.337 2.310 0.929 0.685 0.977 0.682 CB 1.529 45 residues pruned to eliminate duplicates Z: 46 49.543 2.304 0.866 0.673 0.978 0.689 CB 1.498 46 residues pruned to eliminate duplicates Z: 46 47.143 2.270 0.930 0.659 0.933 0.622 CB 1.482 46 residues pruned to eliminate duplicates Z: 151 88.021 2.267 0.930 0.640 0.967 0.687 CB 1.491 151 residues pruned to eliminate duplicates Z: 48 47.134 2.280 0.892 0.658 0.936 0.681 CB 1.470 48 residues pruned to eliminate duplicates Z: 41 55.820 2.353 0.953 0.736 1.000 0.675 CB 1.553 41 residues pruned to eliminate duplicates Z: 45 49.588 2.291 0.962 0.693 0.932 0.682 CB 1.496 45 residues pruned to eliminate duplicates Z: 96 66.970 2.265 0.883 0.688 0.905 0.684 CB 1.498 96 residues pruned to eliminate duplicates Z: 46 48.330 2.290 0.815 0.667 0.956 0.667 CB 1.554 46 residues pruned to eliminate duplicates Z: 122 74.031 2.241 0.987 0.579 0.917 0.628 CB 1.526 122 residues pruned to eliminate duplicates Z: 76 70.406 2.317 0.930 0.741 0.960 0.707 CB 1.526 76 residues pruned to eliminate duplicates Z: 77 68.959 2.288 0.912 0.731 0.947 0.737 CB 1.551 77 residues pruned to eliminate duplicates Z: 171 93.406 2.280 0.964 0.635 0.941 0.659 CB 1.498 171 residues pruned to eliminate duplicates Z: 75 67.862 2.287 0.955 0.735 0.919 0.730 CB 1.555 75 residues pruned to eliminate duplicates Z: 45 49.423 2.292 0.849 0.700 0.977 0.727 CB 1.500 45 residues pruned to eliminate duplicates Z: 151 82.045 2.256 0.923 0.628 0.933 0.593 CB 1.467 151 residues pruned to eliminate duplicates Z: 64 59.147 2.326 0.914 0.681 0.937 0.635 CB 1.514 64 residues pruned to eliminate duplicates Z: 31 47.518 2.251 0.891 0.816 0.967 0.700 CB 1.602 31 residues pruned to eliminate duplicates Z: 30 49.794 2.316 0.886 0.854 0.966 0.828 CB 1.619 30 residues pruned to eliminate duplicates Z: 62 57.712 2.328 0.933 0.674 0.934 0.639 CB 1.497 62 residues pruned to eliminate duplicates Z: 77 71.374 2.294 0.973 0.735 0.947 0.750 CB 1.546 77 residues pruned to eliminate duplicates Z: 14 37.488 2.301 1.073 0.883 1.000 0.769 CB 1.576 14 residues pruned to eliminate duplicates Z: 30 58.250 2.347 1.138 0.862 0.966 0.655 CB 1.639 30 residues pruned to eliminate duplicates Z: 31 58.637 2.302 1.172 0.854 0.967 0.633 CB 1.637 31 residues pruned to eliminate duplicates Z: 31 50.861 2.310 1.048 0.849 0.933 0.833 CB 1.559 31 residues pruned to eliminate duplicates Z: 30 54.038 2.315 1.019 0.842 0.966 0.724 CB 1.657 30 residues pruned to eliminate duplicates Z: 182 99.885 2.284 0.943 0.664 0.950 0.674 CB 1.512 182 residues pruned to eliminate duplicates Z: 18 33.359 2.147 1.265 0.899 0.941 0.412 CB 1.263 18 residues pruned to eliminate duplicates Z: 61 56.824 2.314 0.916 0.680 0.933 0.617 CB 1.502 61 residues pruned to eliminate duplicates Z: 30 55.943 2.340 1.088 0.867 0.966 0.724 CB 1.611 30 residues pruned to eliminate duplicates Z: 30 56.455 2.325 1.106 0.876 0.966 0.690 CB 1.611 30 residues pruned to eliminate duplicates Z: 30 54.362 2.245 1.190 0.848 0.966 0.483 CB 1.578 30 residues pruned to eliminate duplicates Z: 77 65.709 2.293 0.885 0.729 0.947 0.671 CB 1.498 77 residues pruned to eliminate duplicates Z: 76 70.250 2.301 0.982 0.742 0.947 0.627 CB 1.512 76 residues pruned to eliminate duplicates Z: 77 69.034 2.291 0.974 0.728 0.947 0.605 CB 1.506 77 residues pruned to eliminate duplicates Z: 28 52.685 2.235 1.145 0.923 0.963 0.556 CB 1.544 28 residues pruned to eliminate duplicates Z: 77 66.595 2.271 0.966 0.729 0.934 0.526 CB 1.490 77 residues pruned to eliminate duplicates Z: 15 22.507 2.058 0.909 0.762 0.857 0.643 CB 1.416 15 residues pruned to eliminate duplicates Z: 77 62.305 2.276 0.885 0.721 0.947 0.592 CB 1.440 77 residues pruned to eliminate duplicates Z: 183 95.622 2.259 0.940 0.658 0.951 0.588 CB 1.470 183 residues pruned to eliminate duplicates Z: 28 44.168 2.181 1.110 0.883 0.963 0.370 CB 1.386 28 residues pruned to eliminate duplicates Z: 15 27.778 2.041 1.146 0.875 0.929 0.643 CB 1.328 15 residues pruned to eliminate duplicates Z: 76 67.727 2.292 0.975 0.740 0.933 0.600 CB 1.493 76 residues pruned to eliminate duplicates Z: 77 70.332 2.278 1.013 0.734 0.961 0.605 CB 1.484 77 residues pruned to eliminate duplicates Z: 77 69.340 2.293 1.051 0.738 0.921 0.645 CB 1.483 78 residues pruned to eliminate duplicates Z: 28 47.310 2.239 1.167 0.929 0.963 0.481 CB 1.363 28 residues pruned to eliminate duplicates 182 residues left after pruning, divided into chains as follows: A: 182 CC for partial structure against native data = 46.25 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.470, Connect. = 0.726 for dens.mod. cycle 1 = 0.300, Contrast = 0.548, Connect. = 0.758 for dens.mod. cycle 2 = 0.300, Contrast = 0.653, Connect. = 0.785 for dens.mod. cycle 3 = 0.300, Contrast = 0.664, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.677, Connect. = 0.788 for dens.mod. cycle 5 = 0.300, Contrast = 0.681, Connect. = 0.789 for dens.mod. cycle 6 = 0.300, Contrast = 0.688, Connect. = 0.790 for dens.mod. cycle 7 = 0.300, Contrast = 0.691, Connect. = 0.790 for dens.mod. cycle 8 = 0.300, Contrast = 0.694, Connect. = 0.791 for dens.mod. cycle 9 = 0.300, Contrast = 0.695, Connect. = 0.791 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1202 peaks > 0.5 sigma used to seed fragment search Space for about 270 unique residues taking solvent into account 239 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 56.437 2.384 1.255 0.897 0.957 0.348 CB 1.639 B: 25 51.259 2.328 1.157 0.885 0.958 0.583 CB 1.570 24 residues pruned to eliminate duplicates C: 24 57.241 2.379 1.174 0.917 1.000 0.565 CB 1.629 25 residues pruned to eliminate duplicates D: 20 34.678 2.144 1.012 0.866 0.947 0.842 CB 1.425 E: 18 37.561 2.341 1.150 0.921 0.941 0.765 CB 1.354 20 residues pruned to eliminate duplicates F: 17 33.383 2.251 0.792 0.923 1.000 0.875 CB 1.454 G: 23 46.863 2.286 0.894 0.940 1.000 0.682 CB 1.602 H: 24 50.190 2.412 0.971 0.884 0.957 0.783 CB 1.663 24 residues pruned to eliminate duplicates I: 25 45.235 2.287 0.862 0.920 1.000 0.875 CB 1.527 24 residues pruned to eliminate duplicates J: 28 38.452 2.268 0.559 0.936 1.000 0.926 CB 1.456 17 residues pruned to eliminate duplicates K: 23 43.832 2.387 1.049 0.899 0.909 0.773 CB 1.503 23 residues pruned to eliminate duplicates L: 20 50.820 2.359 1.290 0.950 0.947 0.421 CB 1.570 16 residues pruned to eliminate duplicates M: 24 40.363 2.301 0.565 0.918 1.000 0.913 CA 1.647 24 residues pruned to eliminate duplicates N: 29 54.345 2.192 1.253 0.939 1.000 0.429 CB 1.445 28 residues pruned to eliminate duplicates O: 8 9.566 1.834 0.555 0.693 0.857 0.714 CA 1.240 P: 23 49.651 2.404 1.000 0.905 0.955 0.682 CB 1.641 23 residues pruned to eliminate duplicates Q: 21 49.806 2.373 1.198 0.929 0.950 0.700 CB 1.573 22 residues pruned to eliminate duplicates R: 22 49.540 2.407 0.952 0.938 0.952 0.619 CB 1.680 22 residues pruned to eliminate duplicates S: 18 38.814 2.282 1.064 0.876 0.941 0.765 CB 1.543 18 residues pruned to eliminate duplicates T: 24 49.877 2.297 1.031 0.932 0.957 0.783 CB 1.628 24 residues pruned to eliminate duplicates U: 25 40.050 2.284 0.685 0.929 0.958 0.750 CB 1.552 25 residues pruned to eliminate duplicates V: 8 10.742 1.671 0.806 0.781 1.000 0.714 CA 1.050 8 residues pruned to eliminate duplicates W: 46 47.289 2.330 0.785 0.676 0.956 0.711 CB 1.508 24 residues pruned to eliminate duplicates X: 24 53.066 2.368 1.061 0.954 1.000 0.565 CB 1.559 24 residues pruned to eliminate duplicates Y: 23 54.481 2.352 1.214 0.917 1.000 0.727 CB 1.575 23 residues pruned to eliminate duplicates Z: 24 36.869 2.270 0.742 0.891 0.913 0.696 CB 1.531 24 residues pruned to eliminate duplicates Z: 24 42.893 2.326 0.679 0.947 1.000 0.739 CB 1.583 24 residues pruned to eliminate duplicates Z: 9 14.025 2.293 -0.036 0.881 1.000 0.875 CA 1.625 9 residues pruned to eliminate duplicates Z: 21 35.466 2.344 0.452 0.939 1.000 0.900 CB 1.619 21 residues pruned to eliminate duplicates Z: 24 51.331 2.391 1.016 0.869 0.957 0.391 CB 1.696 24 residues pruned to eliminate duplicates Z: 24 52.697 2.386 1.083 0.947 0.957 0.696 CB 1.597 24 residues pruned to eliminate duplicates Z: 23 45.316 2.389 0.774 0.948 0.955 0.864 CB 1.650 23 residues pruned to eliminate duplicates Z: 19 43.141 2.416 0.937 0.907 0.944 0.722 CA 1.635 19 residues pruned to eliminate duplicates Z: 15 22.429 1.957 0.720 0.904 1.000 0.857 CB 1.269 15 residues pruned to eliminate duplicates Z: 22 55.723 2.398 1.254 0.932 1.000 0.571 CB 1.571 21 residues pruned to eliminate duplicates Z: 24 47.120 2.380 0.905 0.867 0.957 0.826 CB 1.658 24 residues pruned to eliminate duplicates Z: 24 47.322 2.288 1.115 0.915 1.000 0.609 CB 1.442 22 residues pruned to eliminate duplicates Z: 23 39.587 2.380 0.672 0.871 0.955 0.591 CB 1.621 23 residues pruned to eliminate duplicates Z: 23 44.986 2.296 1.181 0.917 1.000 0.636 CB 1.351 25 residues pruned to eliminate duplicates Z: 6 10.455 2.122 0.105 0.877 1.000 0.600 CB 1.449 6 residues pruned to eliminate duplicates Z: 29 51.906 2.221 1.041 0.936 1.000 0.893 CB 1.507 29 residues pruned to eliminate duplicates Z: 28 50.972 2.274 0.992 0.934 1.000 0.778 CB 1.511 28 residues pruned to eliminate duplicates Z: 23 42.944 2.381 0.659 0.942 0.955 0.909 CB 1.684 23 residues pruned to eliminate duplicates Z: 22 35.524 2.255 0.798 0.914 1.000 0.762 CB 1.353 22 residues pruned to eliminate duplicates Z: 23 54.520 2.391 1.179 0.959 0.955 0.727 CB 1.603 23 residues pruned to eliminate duplicates Z: 22 45.453 2.415 0.852 0.944 1.000 0.810 CB 1.536 22 residues pruned to eliminate duplicates Z: 25 44.459 2.270 0.891 0.916 0.958 0.792 CB 1.558 25 residues pruned to eliminate duplicates Z: 25 48.924 2.318 0.857 0.901 1.000 0.792 CB 1.656 25 residues pruned to eliminate duplicates Z: 16 24.393 2.062 0.758 0.897 0.933 0.867 CB 1.332 16 residues pruned to eliminate duplicates Z: 24 36.067 2.110 1.081 0.815 0.913 0.522 CB 1.427 23 residues pruned to eliminate duplicates Z: 24 43.992 2.308 1.048 0.922 0.957 0.609 CB 1.427 24 residues pruned to eliminate duplicates Z: 25 39.876 2.246 0.731 0.922 0.958 0.833 CB 1.536 25 residues pruned to eliminate duplicates Z: 24 45.955 2.266 0.904 0.953 0.957 0.739 CB 1.599 24 residues pruned to eliminate duplicates Z: 23 48.479 2.390 1.091 0.958 0.909 0.682 CB 1.561 23 residues pruned to eliminate duplicates Z: 152 84.564 2.284 0.899 0.627 0.927 0.636 CB 1.519 101 residues pruned to eliminate duplicates Z: 19 15.178 1.952 0.642 0.581 0.833 0.556 CB 1.239 19 residues pruned to eliminate duplicates Z: 19 52.307 2.375 1.499 0.952 1.000 0.722 CB 1.431 19 residues pruned to eliminate duplicates Z: 151 87.571 2.283 0.867 0.630 0.960 0.647 CB 1.547 150 residues pruned to eliminate duplicates Z: 23 42.722 2.415 0.671 0.894 0.955 0.864 CB 1.696 23 residues pruned to eliminate duplicates Z: 23 50.452 2.279 1.262 0.944 1.000 0.909 CB 1.445 23 residues pruned to eliminate duplicates Z: 29 45.174 2.220 0.926 0.939 0.964 0.786 CB 1.440 29 residues pruned to eliminate duplicates Z: 8 12.292 2.200 0.045 0.899 1.000 0.714 CA 1.444 8 residues pruned to eliminate duplicates Z: 9 8.015 1.782 0.590 0.741 0.875 0.625 CA 0.921 9 residues pruned to eliminate duplicates Z: 23 31.695 2.331 0.260 0.945 1.000 0.955 CB 1.592 23 residues pruned to eliminate duplicates Z: 23 44.333 2.323 1.084 0.931 0.955 0.773 CB 1.429 23 residues pruned to eliminate duplicates Z: 29 41.585 2.168 0.769 0.919 1.000 0.964 CB 1.445 29 residues pruned to eliminate duplicates Z: 76 64.910 2.293 0.818 0.731 0.960 0.680 CB 1.522 75 residues pruned to eliminate duplicates Z: 23 48.212 2.415 0.928 0.934 0.955 0.682 CB 1.613 23 residues pruned to eliminate duplicates Z: 15 34.803 2.357 0.896 0.918 1.000 0.714 CB 1.468 15 residues pruned to eliminate duplicates Z: 17 28.447 2.131 0.867 0.881 0.875 0.688 CB 1.479 17 residues pruned to eliminate duplicates Z: 19 46.664 2.384 1.049 0.935 1.000 0.833 CB 1.569 19 residues pruned to eliminate duplicates Z: 13 13.396 2.052 0.500 0.695 0.917 0.583 CB 1.147 13 residues pruned to eliminate duplicates Z: 10 12.417 2.086 0.510 0.753 1.000 0.778 CB 1.049 10 residues pruned to eliminate duplicates Z: 23 51.619 2.383 1.085 0.941 1.000 0.773 CB 1.537 23 residues pruned to eliminate duplicates Z: 13 12.761 2.035 0.451 0.724 0.917 0.667 CB 1.112 13 residues pruned to eliminate duplicates Z: 8 13.270 2.155 0.393 0.860 1.000 0.857 CA 1.229 8 residues pruned to eliminate duplicates Z: 23 53.078 2.408 1.079 0.918 0.955 0.545 CB 1.670 23 residues pruned to eliminate duplicates Z: 7 8.782 1.951 0.115 0.809 0.833 0.667 CA 1.511 7 residues pruned to eliminate duplicates Z: 28 49.924 2.278 1.026 0.934 1.000 0.741 CB 1.452 28 residues pruned to eliminate duplicates Z: 23 48.610 2.412 0.927 0.906 0.955 0.727 CB 1.662 23 residues pruned to eliminate duplicates Z: 25 35.300 2.262 0.473 0.920 0.958 0.833 CB 1.589 25 residues pruned to eliminate duplicates Z: 6 5.181 1.652 -0.138 0.836 1.000 0.800 CB 1.218 6 residues pruned to eliminate duplicates Z: 13 18.433 2.021 0.798 0.733 0.917 0.583 CB 1.295 13 residues pruned to eliminate duplicates Z: 12 4.876 1.665 0.480 0.369 0.636 0.636 CB 1.079 12 residues pruned to eliminate duplicates Z: 154 77.460 2.262 0.732 0.619 0.941 0.673 CB 1.518 155 residues pruned to eliminate duplicates Z: 23 52.481 2.367 1.076 0.924 1.000 0.864 CB 1.599 23 residues pruned to eliminate duplicates Z: 13 11.310 1.994 0.369 0.712 0.917 0.500 CB 1.076 13 residues pruned to eliminate duplicates Z: 152 77.248 2.272 0.723 0.610 0.940 0.649 CB 1.538 152 residues pruned to eliminate duplicates Z: 28 42.516 2.253 1.020 0.919 0.926 0.370 CB 1.369 28 residues pruned to eliminate duplicates Z: 17 27.277 1.903 0.906 0.899 1.000 0.812 CB 1.344 16 residues pruned to eliminate duplicates Z: 24 55.282 2.352 1.199 0.951 1.000 0.696 CB 1.536 24 residues pruned to eliminate duplicates Z: 8 10.079 2.184 0.065 0.799 1.000 0.714 CB 1.260 8 residues pruned to eliminate duplicates Z: 9 11.842 2.041 0.339 0.864 1.000 0.750 CA 1.124 9 residues pruned to eliminate duplicates Z: 23 52.111 2.391 1.128 0.956 0.955 0.818 CB 1.572 23 residues pruned to eliminate duplicates Z: 25 49.065 2.297 1.168 0.863 0.917 0.458 CB 1.610 25 residues pruned to eliminate duplicates Z: 8 12.703 2.168 0.352 0.812 1.000 0.714 CB 1.249 8 residues pruned to eliminate duplicates Z: 89 63.085 2.262 0.780 0.686 0.955 0.682 CB 1.475 89 residues pruned to eliminate duplicates Z: 9 15.597 2.094 0.363 0.893 1.000 0.750 CA 1.387 9 residues pruned to eliminate duplicates Z: 24 52.128 2.377 1.046 0.888 0.957 0.783 CB 1.682 24 residues pruned to eliminate duplicates Z: 23 45.425 2.270 1.170 0.916 1.000 0.682 CB 1.388 23 residues pruned to eliminate duplicates Z: 6 6.244 1.809 0.132 0.824 0.800 0.800 CA 1.287 6 residues pruned to eliminate duplicates Z: 8 3.169 1.412 0.088 0.472 0.714 0.429 C 1.123 8 residues pruned to eliminate duplicates Z: 23 34.151 2.288 0.656 0.917 1.000 0.773 CB 1.356 23 residues pruned to eliminate duplicates Z: 21 54.525 2.411 1.119 0.945 0.950 0.750 CB 1.738 21 residues pruned to eliminate duplicates Z: 16 21.022 2.160 0.656 0.877 0.867 0.733 CB 1.272 16 residues pruned to eliminate duplicates Z: 6 7.234 1.501 0.558 0.803 1.000 1.000 CA 1.061 6 residues pruned to eliminate duplicates Z: 25 58.166 2.316 1.169 0.928 1.000 0.500 CB 1.655 25 residues pruned to eliminate duplicates Z: 24 22.517 2.198 0.610 0.336 0.957 0.696 CB 1.660 24 residues pruned to eliminate duplicates Z: 23 41.395 2.351 0.714 0.917 0.955 0.727 CB 1.618 23 residues pruned to eliminate duplicates Z: 6 6.685 1.845 0.182 0.794 0.800 0.800 CB 1.325 6 residues pruned to eliminate duplicates Z: 22 55.951 2.397 1.291 0.939 1.000 0.905 CB 1.545 22 residues pruned to eliminate duplicates Z: 62 51.973 2.234 0.888 0.553 0.951 0.574 CB 1.576 62 residues pruned to eliminate duplicates Z: 29 41.626 2.182 0.618 0.940 1.000 1.000 CB 1.547 29 residues pruned to eliminate duplicates Z: 15 18.800 2.148 0.769 0.392 0.929 0.643 CA 1.597 15 residues pruned to eliminate duplicates Z: 8 8.822 1.780 0.551 0.576 1.000 0.571 CA 1.122 8 residues pruned to eliminate duplicates Z: 62 57.462 2.273 0.886 0.574 0.967 0.656 CB 1.652 62 residues pruned to eliminate duplicates Z: 22 58.554 2.434 1.180 0.958 1.000 0.810 CB 1.652 22 residues pruned to eliminate duplicates Z: 28 50.800 2.255 1.112 0.918 0.926 0.519 CB 1.563 29 residues pruned to eliminate duplicates Z: 101 65.457 2.273 0.792 0.622 0.940 0.700 CB 1.524 101 residues pruned to eliminate duplicates Z: 151 76.772 2.256 0.750 0.600 0.947 0.647 CB 1.524 150 residues pruned to eliminate duplicates Z: 23 39.785 2.297 0.564 0.923 1.000 0.864 CB 1.659 23 residues pruned to eliminate duplicates Z: 106 66.745 2.238 0.826 0.611 0.952 0.571 CB 1.505 106 residues pruned to eliminate duplicates Z: 23 44.227 2.359 0.655 0.951 1.000 0.955 CB 1.665 23 residues pruned to eliminate duplicates Z: 152 87.534 2.272 0.918 0.624 0.960 0.649 CB 1.514 153 residues pruned to eliminate duplicates Z: 28 55.977 2.316 1.103 0.947 1.000 0.667 CB 1.529 28 residues pruned to eliminate duplicates Z: 6 4.887 1.757 0.181 0.642 0.800 0.600 CB 1.153 6 residues pruned to eliminate duplicates Z: 23 14.747 1.933 0.600 0.500 0.818 0.500 CB 1.243 23 residues pruned to eliminate duplicates Z: 89 67.834 2.270 0.924 0.601 0.943 0.602 CB 1.594 89 residues pruned to eliminate duplicates Z: 153 75.779 2.259 0.769 0.609 0.921 0.599 CB 1.506 153 residues pruned to eliminate duplicates Z: 14 7.931 1.791 0.128 0.488 0.846 0.462 CB 1.302 14 residues pruned to eliminate duplicates Z: 24 45.194 2.244 0.887 0.894 1.000 0.696 CB 1.596 24 residues pruned to eliminate duplicates Z: 108 64.005 2.212 0.789 0.607 0.944 0.636 CB 1.496 108 residues pruned to eliminate duplicates Z: 51 37.823 2.285 0.532 0.627 0.900 0.680 CB 1.506 51 residues pruned to eliminate duplicates Z: 22 55.715 2.385 1.333 0.953 0.952 0.571 CB 1.578 22 residues pruned to eliminate duplicates Z: 9 10.762 1.744 0.422 0.792 1.000 0.750 CA 1.188 9 residues pruned to eliminate duplicates Z: 92 61.117 2.225 0.789 0.643 0.945 0.615 CB 1.490 92 residues pruned to eliminate duplicates Z: 24 49.897 2.320 1.165 0.954 0.957 0.783 CB 1.490 24 residues pruned to eliminate duplicates Z: 70 51.847 2.226 0.835 0.523 0.957 0.609 CB 1.561 70 residues pruned to eliminate duplicates Z: 8 4.235 1.861 0.000 0.460 0.714 0.571 CB 1.254 8 residues pruned to eliminate duplicates Z: 56 53.824 2.263 0.894 0.575 0.945 0.691 CB 1.666 56 residues pruned to eliminate duplicates Z: 153 74.366 2.272 0.699 0.615 0.934 0.671 CB 1.500 153 residues pruned to eliminate duplicates Z: 48 51.118 2.297 0.725 0.669 0.979 0.809 CB 1.645 48 residues pruned to eliminate duplicates Z: 30 39.933 2.198 0.704 0.874 0.966 0.966 CB 1.492 30 residues pruned to eliminate duplicates Z: 38 49.224 2.333 0.671 0.795 1.000 0.784 CB 1.603 38 residues pruned to eliminate duplicates Z: 14 20.059 2.055 0.746 0.873 0.923 0.385 CB 1.223 14 residues pruned to eliminate duplicates Z: 83 57.426 2.228 0.854 0.670 0.890 0.634 CB 1.475 83 residues pruned to eliminate duplicates Z: 61 54.809 2.269 0.914 0.549 0.950 0.667 CB 1.634 61 residues pruned to eliminate duplicates Z: 11 8.267 1.741 0.448 0.486 0.800 0.700 CB 1.315 11 residues pruned to eliminate duplicates Z: 42 45.014 2.239 0.882 0.658 0.951 0.707 CB 1.515 42 residues pruned to eliminate duplicates Z: 19 28.111 2.147 0.710 0.905 0.944 0.889 CB 1.360 19 residues pruned to eliminate duplicates Z: 9 5.128 1.555 0.415 0.492 0.875 0.625 CB 0.949 9 residues pruned to eliminate duplicates Z: 20 21.626 2.145 0.672 0.462 0.947 0.579 CB 1.518 20 residues pruned to eliminate duplicates Z: 17 33.505 2.290 1.013 0.693 0.938 0.688 CA 1.624 17 residues pruned to eliminate duplicates Z: 45 53.163 2.313 0.998 0.547 0.977 0.568 CB 1.695 45 residues pruned to eliminate duplicates Z: 48 43.920 2.117 0.791 0.650 0.957 0.617 CB 1.535 48 residues pruned to eliminate duplicates Z: 53 57.045 2.266 0.846 0.616 1.000 0.673 CB 1.695 53 residues pruned to eliminate duplicates Z: 77 55.223 2.271 0.605 0.686 0.961 0.711 CB 1.525 77 residues pruned to eliminate duplicates Z: 22 21.400 2.113 0.778 0.341 0.905 0.571 CB 1.633 22 residues pruned to eliminate duplicates Z: 30 30.501 2.224 0.743 0.396 0.966 0.759 CB 1.687 30 residues pruned to eliminate duplicates Z: 20 39.005 2.346 1.078 0.715 0.947 0.526 CB 1.594 20 residues pruned to eliminate duplicates Z: 84 59.911 2.208 0.810 0.623 0.928 0.687 CB 1.580 84 residues pruned to eliminate duplicates Z: 8 14.286 2.196 0.742 0.893 1.000 0.857 CB 1.013 8 residues pruned to eliminate duplicates Z: 44 42.599 2.259 0.713 0.708 0.907 0.721 CB 1.531 44 residues pruned to eliminate duplicates Z: 28 44.506 2.231 0.926 0.927 1.000 0.815 CB 1.398 28 residues pruned to eliminate duplicates Z: 17 7.777 1.802 0.391 0.281 0.875 0.562 CB 1.134 17 residues pruned to eliminate duplicates Z: 62 54.661 2.317 0.855 0.658 0.951 0.623 CB 1.479 62 residues pruned to eliminate duplicates Z: 7 2.839 1.580 0.248 0.317 0.833 0.333 CA 0.864 Z: 80 57.907 2.282 0.721 0.676 0.937 0.684 CB 1.506 80 residues pruned to eliminate duplicates Z: 34 30.242 2.246 0.392 0.707 0.939 0.727 CB 1.485 34 residues pruned to eliminate duplicates Z: 42 39.376 2.167 0.793 0.506 0.976 0.585 CB 1.613 42 residues pruned to eliminate duplicates Z: 66 56.099 2.231 0.920 0.545 0.985 0.615 CB 1.579 66 residues pruned to eliminate duplicates Z: 62 51.364 2.263 0.763 0.556 0.967 0.656 CB 1.615 62 residues pruned to eliminate duplicates Z: 7 2.037 1.425 0.378 0.242 0.500 0.333 CA 1.140 Z: 130 67.578 2.203 0.841 0.569 0.930 0.558 CB 1.475 103 residues pruned to eliminate duplicates Z: 23 32.760 2.220 0.553 0.935 1.000 0.909 CB 1.412 23 residues pruned to eliminate duplicates Z: 16 30.980 2.219 0.961 0.655 0.933 0.533 CB 1.705 16 residues pruned to eliminate duplicates Z: 27 23.328 1.938 0.841 0.399 0.962 0.615 CB 1.483 27 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 11.249 1.818 0.723 0.633 1.000 0.857 CA 1.198 8 residues pruned to eliminate duplicates Z: 107 66.909 2.246 0.833 0.616 0.925 0.745 CB 1.530 107 residues pruned to eliminate duplicates Z: 32 29.956 2.190 0.788 0.402 0.935 0.613 CB 1.628 32 residues pruned to eliminate duplicates Z: 32 29.772 2.236 0.749 0.400 0.903 0.645 CB 1.682 32 residues pruned to eliminate duplicates Z: 32 29.976 2.186 0.678 0.404 0.968 0.645 CB 1.677 32 residues pruned to eliminate duplicates Z: 32 28.845 2.180 0.671 0.408 0.935 0.613 CB 1.674 32 residues pruned to eliminate duplicates Z: 150 80.682 2.278 0.810 0.612 0.946 0.671 CB 1.523 150 residues pruned to eliminate duplicates Z: 183 93.903 2.273 0.844 0.656 0.940 0.665 CB 1.529 183 residues pruned to eliminate duplicates Z: 31 31.528 2.248 0.774 0.402 0.933 0.633 CB 1.715 31 residues pruned to eliminate duplicates Z: 107 69.478 2.261 0.845 0.598 0.962 0.698 CB 1.531 107 residues pruned to eliminate duplicates Z: 181 90.791 2.290 0.759 0.660 0.944 0.683 CB 1.534 181 residues pruned to eliminate duplicates Z: 32 28.913 2.212 0.682 0.382 0.935 0.548 CB 1.693 32 residues pruned to eliminate duplicates Z: 32 30.945 2.167 0.823 0.383 0.935 0.613 CB 1.703 32 residues pruned to eliminate duplicates Z: 108 63.390 2.238 0.701 0.595 0.953 0.701 CB 1.542 108 residues pruned to eliminate duplicates Z: 30 29.860 2.222 0.692 0.373 1.000 0.621 CB 1.689 30 residues pruned to eliminate duplicates Z: 182 93.188 2.293 0.752 0.666 0.956 0.724 CB 1.547 182 residues pruned to eliminate duplicates Z: 152 74.892 2.267 0.672 0.616 0.940 0.669 CB 1.531 152 residues pruned to eliminate duplicates Z: 106 72.909 2.269 0.892 0.611 0.962 0.667 CB 1.551 106 residues pruned to eliminate duplicates Z: 107 69.242 2.269 0.831 0.606 0.953 0.670 CB 1.536 107 residues pruned to eliminate duplicates Z: 108 65.060 2.253 0.759 0.599 0.944 0.673 CB 1.530 108 residues pruned to eliminate duplicates Z: 107 68.453 2.262 0.847 0.604 0.934 0.698 CB 1.544 107 residues pruned to eliminate duplicates Z: 107 64.132 2.262 0.783 0.599 0.906 0.670 CB 1.551 107 residues pruned to eliminate duplicates Z: 61 51.839 2.276 0.794 0.565 0.950 0.683 CB 1.620 61 residues pruned to eliminate duplicates Z: 120 66.451 2.253 0.804 0.565 0.924 0.605 CB 1.523 120 residues pruned to eliminate duplicates Z: 107 67.547 2.264 0.837 0.591 0.925 0.642 CB 1.564 107 residues pruned to eliminate duplicates Z: 151 77.780 2.283 0.722 0.621 0.940 0.707 CB 1.533 151 residues pruned to eliminate duplicates Z: 151 80.733 2.277 0.776 0.621 0.953 0.680 CB 1.524 151 residues pruned to eliminate duplicates Z: 183 90.095 2.282 0.754 0.650 0.951 0.681 CB 1.526 183 residues pruned to eliminate duplicates Z: 109 65.733 2.226 0.810 0.598 0.954 0.694 CB 1.499 109 residues pruned to eliminate duplicates Z: 84 63.533 2.289 0.839 0.588 0.964 0.687 CB 1.580 84 residues pruned to eliminate duplicates Z: 152 82.167 2.283 0.787 0.624 0.940 0.709 CB 1.551 152 residues pruned to eliminate duplicates Z: 66 48.478 2.223 0.717 0.545 0.954 0.569 CB 1.580 66 residues pruned to eliminate duplicates Z: 111 70.351 2.238 0.888 0.598 0.945 0.645 CB 1.529 111 residues pruned to eliminate duplicates Z: 152 80.752 2.293 0.744 0.620 0.947 0.689 CB 1.549 152 residues pruned to eliminate duplicates Z: 106 68.172 2.261 0.841 0.607 0.933 0.619 CB 1.547 106 residues pruned to eliminate duplicates Z: 154 75.692 2.284 0.729 0.620 0.915 0.680 CB 1.511 154 residues pruned to eliminate duplicates Z: 49 60.338 2.338 0.943 0.614 1.000 0.667 CB 1.721 49 residues pruned to eliminate duplicates Z: 152 83.125 2.285 0.793 0.621 0.960 0.682 CB 1.534 152 residues pruned to eliminate duplicates Z: 59 52.549 2.279 0.873 0.568 0.931 0.655 CB 1.626 59 residues pruned to eliminate duplicates Z: 48 59.635 2.347 0.961 0.604 1.000 0.681 CB 1.711 48 residues pruned to eliminate duplicates Z: 153 83.914 2.273 0.817 0.629 0.947 0.645 CB 1.541 153 residues pruned to eliminate duplicates Z: 152 78.259 2.268 0.732 0.630 0.947 0.669 CB 1.515 152 residues pruned to eliminate duplicates Z: 153 82.677 2.274 0.805 0.625 0.947 0.671 CB 1.532 153 residues pruned to eliminate duplicates Z: 152 83.872 2.276 0.804 0.623 0.960 0.636 CB 1.542 152 residues pruned to eliminate duplicates Z: 64 49.233 2.230 0.802 0.541 0.921 0.587 CB 1.610 64 residues pruned to eliminate duplicates Z: 106 72.343 2.280 0.835 0.608 0.971 0.657 CB 1.568 106 residues pruned to eliminate duplicates Z: 54 54.360 2.312 0.879 0.561 0.981 0.642 CB 1.652 54 residues pruned to eliminate duplicates Z: 108 63.244 2.234 0.871 0.575 0.907 0.607 CB 1.501 108 residues pruned to eliminate duplicates Z: 108 67.390 2.245 0.860 0.599 0.935 0.626 CB 1.519 108 residues pruned to eliminate duplicates Z: 107 70.356 2.269 0.914 0.599 0.943 0.708 CB 1.518 107 residues pruned to eliminate duplicates Z: 182 93.546 2.280 0.810 0.663 0.945 0.702 CB 1.534 182 residues pruned to eliminate duplicates Z: 107 72.725 2.267 0.908 0.606 0.943 0.698 CB 1.566 107 residues pruned to eliminate duplicates Z: 107 72.880 2.258 0.907 0.611 0.962 0.679 CB 1.537 107 residues pruned to eliminate duplicates Z: 152 81.224 2.269 0.778 0.625 0.954 0.689 CB 1.527 152 residues pruned to eliminate duplicates Z: 41 40.787 2.247 0.820 0.643 0.925 0.500 CB 1.492 41 residues pruned to eliminate duplicates Z: 105 68.040 2.250 0.846 0.603 0.962 0.615 CB 1.516 105 residues pruned to eliminate duplicates Z: 101 59.763 2.249 0.712 0.647 0.930 0.660 CB 1.455 101 residues pruned to eliminate duplicates Z: 153 80.083 2.264 0.721 0.626 0.974 0.691 CB 1.520 153 residues pruned to eliminate duplicates Z: 107 68.428 2.252 0.801 0.614 0.962 0.689 CB 1.529 107 residues pruned to eliminate duplicates Z: 107 67.840 2.269 0.843 0.601 0.925 0.660 CB 1.548 107 residues pruned to eliminate duplicates Z: 106 69.828 2.262 0.868 0.607 0.952 0.648 CB 1.530 106 residues pruned to eliminate duplicates Z: 84 62.778 2.287 0.945 0.577 0.916 0.711 CB 1.572 84 residues pruned to eliminate duplicates Z: 153 80.624 2.260 0.808 0.622 0.941 0.678 CB 1.517 153 residues pruned to eliminate duplicates Z: 152 82.735 2.273 0.838 0.627 0.940 0.709 CB 1.520 152 residues pruned to eliminate duplicates Z: 170 87.431 2.295 0.790 0.637 0.953 0.680 CB 1.512 170 residues pruned to eliminate duplicates Z: 184 94.861 2.273 0.825 0.658 0.956 0.694 CB 1.526 184 residues pruned to eliminate duplicates Z: 183 96.945 2.288 0.896 0.656 0.934 0.681 CB 1.533 183 residues pruned to eliminate duplicates Z: 101 63.384 2.264 0.764 0.651 0.950 0.680 CB 1.452 101 residues pruned to eliminate duplicates Z: 152 88.048 2.293 0.857 0.628 0.967 0.662 CB 1.543 152 residues pruned to eliminate duplicates Z: 183 92.053 2.283 0.828 0.649 0.929 0.670 CB 1.533 183 residues pruned to eliminate duplicates Z: 182 95.333 2.296 0.845 0.655 0.945 0.646 CB 1.532 182 residues pruned to eliminate duplicates Z: 141 82.509 2.231 0.895 0.636 0.943 0.679 CB 1.540 135 residues pruned to eliminate duplicates Z: 23 52.114 2.360 1.184 0.939 1.000 0.636 CB 1.498 23 residues pruned to eliminate duplicates Z: 107 70.773 2.255 0.954 0.605 0.934 0.660 CB 1.511 107 residues pruned to eliminate duplicates Z: 101 68.990 2.246 0.953 0.582 0.960 0.560 CB 1.514 101 residues pruned to eliminate duplicates Z: 108 71.058 2.255 0.938 0.595 0.953 0.579 CB 1.506 108 residues pruned to eliminate duplicates Z: 58 45.570 2.195 0.907 0.622 0.947 0.544 CB 1.357 58 residues pruned to eliminate duplicates Z: 152 87.777 2.282 0.872 0.636 0.960 0.649 CB 1.533 152 residues pruned to eliminate duplicates Z: 109 73.012 2.264 0.958 0.600 0.954 0.639 CB 1.511 109 residues pruned to eliminate duplicates Z: 157 82.585 2.277 0.861 0.614 0.923 0.590 CB 1.517 157 residues pruned to eliminate duplicates Z: 152 83.144 2.281 0.827 0.624 0.947 0.609 CB 1.525 152 residues pruned to eliminate duplicates Z: 107 71.046 2.268 0.929 0.601 0.934 0.575 CB 1.535 107 residues pruned to eliminate duplicates Z: 92 66.048 2.249 0.951 0.595 0.934 0.571 CB 1.543 92 residues pruned to eliminate duplicates Z: 123 80.378 2.301 0.842 0.684 0.975 0.631 CB 1.486 123 residues pruned to eliminate duplicates Z: 107 74.812 2.266 0.956 0.611 0.962 0.613 CB 1.534 107 residues pruned to eliminate duplicates Z: 183 96.786 2.275 0.866 0.649 0.967 0.615 CB 1.522 183 residues pruned to eliminate duplicates Z: 38 41.913 2.201 1.007 0.664 0.946 0.568 CB 1.416 38 residues pruned to eliminate duplicates Z: 108 67.481 2.234 0.862 0.614 0.944 0.598 CB 1.491 108 residues pruned to eliminate duplicates Z: 152 86.084 2.293 0.860 0.619 0.954 0.656 CB 1.538 152 residues pruned to eliminate duplicates Z: 108 76.401 2.252 0.994 0.614 0.963 0.551 CB 1.535 108 residues pruned to eliminate duplicates Z: 184 93.453 2.264 0.819 0.655 0.967 0.601 CB 1.502 184 residues pruned to eliminate duplicates Z: 18 19.600 2.053 0.822 0.594 0.941 0.706 CB 1.234 18 residues pruned to eliminate duplicates Z: 107 70.328 2.256 0.947 0.602 0.943 0.594 CB 1.496 107 residues pruned to eliminate duplicates Z: 183 96.412 2.283 0.874 0.658 0.945 0.637 CB 1.526 183 residues pruned to eliminate duplicates Z: 152 81.499 2.289 0.832 0.624 0.921 0.636 CB 1.529 152 residues pruned to eliminate duplicates Z: 105 72.606 2.285 0.964 0.613 0.933 0.567 CB 1.528 105 residues pruned to eliminate duplicates Z: 96 63.784 2.241 0.807 0.690 0.926 0.705 CB 1.466 96 residues pruned to eliminate duplicates Z: 173 94.524 2.300 0.895 0.643 0.942 0.657 CB 1.536 173 residues pruned to eliminate duplicates Z: 152 85.872 2.294 0.885 0.631 0.947 0.623 CB 1.509 152 residues pruned to eliminate duplicates Z: 107 71.881 2.258 0.967 0.601 0.953 0.566 CB 1.499 107 residues pruned to eliminate duplicates Z: 86 63.156 2.263 0.998 0.659 0.894 0.518 CB 1.463 86 residues pruned to eliminate duplicates Z: 21 16.963 2.032 0.702 0.534 0.900 0.700 CB 1.178 21 residues pruned to eliminate duplicates Z: 152 86.278 2.282 0.898 0.626 0.954 0.709 CB 1.510 152 residues pruned to eliminate duplicates Z: 152 88.362 2.294 0.889 0.625 0.967 0.583 CB 1.525 152 residues pruned to eliminate duplicates Z: 84 65.040 2.296 0.862 0.708 0.952 0.566 CB 1.451 84 residues pruned to eliminate duplicates Z: 152 80.176 2.275 0.809 0.606 0.954 0.629 CB 1.503 152 residues pruned to eliminate duplicates Z: 70 45.942 2.253 0.703 0.607 0.884 0.696 CB 1.473 70 residues pruned to eliminate duplicates Z: 182 94.133 2.288 0.827 0.659 0.950 0.663 CB 1.519 182 residues pruned to eliminate duplicates Z: 6 4.561 1.807 0.256 0.342 1.000 0.400 CA 1.067 6 residues pruned to eliminate duplicates Z: 47 44.667 2.278 0.681 0.662 0.957 0.674 CB 1.548 47 residues pruned to eliminate duplicates Z: 45 39.036 2.306 0.563 0.668 0.932 0.659 CB 1.499 42 residues pruned to eliminate duplicates Z: 26 42.855 2.259 0.760 0.830 0.960 0.840 CA 1.687 26 residues pruned to eliminate duplicates Z: 46 42.031 2.297 0.641 0.663 0.956 0.644 CB 1.496 46 residues pruned to eliminate duplicates Z: 151 85.894 2.277 0.887 0.628 0.967 0.593 CB 1.496 151 residues pruned to eliminate duplicates Z: 64 45.518 2.244 0.659 0.658 0.921 0.698 CB 1.445 64 residues pruned to eliminate duplicates Z: 76 63.320 2.314 0.814 0.736 0.920 0.747 CB 1.532 76 residues pruned to eliminate duplicates Z: 36 44.314 2.337 0.847 0.688 0.943 0.743 CB 1.550 36 residues pruned to eliminate duplicates Z: 46 45.275 2.304 0.709 0.678 0.956 0.622 CB 1.522 46 residues pruned to eliminate duplicates Z: 152 84.793 2.272 0.853 0.632 0.954 0.669 CB 1.519 45 residues pruned to eliminate duplicates Z: 24 48.255 2.375 0.920 0.935 0.957 0.696 CB 1.607 24 residues pruned to eliminate duplicates Z: 61 58.957 2.340 0.933 0.700 0.917 0.567 CB 1.529 61 residues pruned to eliminate duplicates Z: 152 82.928 2.284 0.875 0.625 0.934 0.603 CB 1.501 152 residues pruned to eliminate duplicates Z: 152 85.295 2.288 0.878 0.630 0.947 0.623 CB 1.510 152 residues pruned to eliminate duplicates Z: 77 68.242 2.302 0.968 0.727 0.934 0.684 CB 1.507 76 residues pruned to eliminate duplicates Z: 23 47.624 2.365 0.847 0.929 1.000 0.864 CB 1.627 23 residues pruned to eliminate duplicates Z: 74 62.452 2.298 0.791 0.754 0.945 0.685 CB 1.498 74 residues pruned to eliminate duplicates Z: 45 49.328 2.323 0.879 0.671 0.955 0.682 CB 1.524 45 residues pruned to eliminate duplicates Z: 64 50.532 2.210 0.850 0.645 0.952 0.635 CB 1.428 64 residues pruned to eliminate duplicates Z: 74 66.311 2.293 0.880 0.746 0.959 0.740 CB 1.506 74 residues pruned to eliminate duplicates Z: 182 95.155 2.293 0.844 0.652 0.961 0.652 CB 1.510 182 residues pruned to eliminate duplicates Z: 62 50.110 2.280 0.697 0.662 0.967 0.754 CB 1.475 62 residues pruned to eliminate duplicates Z: 45 49.972 2.324 0.914 0.684 0.955 0.636 CB 1.499 45 residues pruned to eliminate duplicates Z: 65 56.995 2.326 0.881 0.684 0.922 0.703 CB 1.492 65 residues pruned to eliminate duplicates Z: 154 84.563 2.269 0.876 0.619 0.961 0.647 CB 1.494 154 residues pruned to eliminate duplicates Z: 95 67.313 2.253 0.809 0.705 0.968 0.681 CB 1.460 95 residues pruned to eliminate duplicates Z: 47 43.972 2.298 0.803 0.652 0.935 0.717 CB 1.453 47 residues pruned to eliminate duplicates Z: 151 85.051 2.289 0.865 0.627 0.960 0.647 CB 1.503 151 residues pruned to eliminate duplicates Z: 43 52.876 2.335 0.888 0.731 0.976 0.667 CB 1.540 43 residues pruned to eliminate duplicates Z: 45 46.788 2.300 0.781 0.692 0.955 0.727 CB 1.514 45 residues pruned to eliminate duplicates Z: 44 48.768 2.338 0.855 0.719 0.953 0.721 CB 1.475 44 residues pruned to eliminate duplicates Z: 45 48.455 2.326 0.780 0.702 0.977 0.750 CB 1.502 45 residues pruned to eliminate duplicates Z: 42 50.371 2.343 0.834 0.730 0.976 0.756 CB 1.525 42 residues pruned to eliminate duplicates Z: 76 63.782 2.309 0.789 0.732 0.947 0.747 CB 1.529 76 residues pruned to eliminate duplicates Z: 45 53.453 2.348 0.886 0.704 0.977 0.773 CB 1.546 45 residues pruned to eliminate duplicates Z: 76 67.591 2.325 0.847 0.748 0.960 0.707 CB 1.516 76 residues pruned to eliminate duplicates Z: 63 61.334 2.338 0.939 0.679 0.935 0.613 CB 1.558 63 residues pruned to eliminate duplicates Z: 170 96.173 2.295 0.905 0.649 0.964 0.692 CB 1.528 170 residues pruned to eliminate duplicates Z: 76 64.860 2.317 0.822 0.732 0.947 0.693 CB 1.521 76 residues pruned to eliminate duplicates Z: 31 47.644 2.320 0.971 0.829 0.933 0.700 CB 1.533 31 residues pruned to eliminate duplicates Z: 29 55.091 2.336 0.945 0.905 1.000 0.750 CB 1.632 29 residues pruned to eliminate duplicates Z: 31 51.874 2.264 0.991 0.846 0.967 0.667 CA 1.614 31 residues pruned to eliminate duplicates Z: 76 66.718 2.318 0.852 0.744 0.947 0.627 CB 1.524 76 residues pruned to eliminate duplicates Z: 32 48.585 2.279 0.860 0.813 0.968 0.742 CB 1.621 32 residues pruned to eliminate duplicates Z: 184 100.097 2.283 0.934 0.664 0.945 0.661 CB 1.523 184 residues pruned to eliminate duplicates Z: 30 58.565 2.350 1.136 0.869 0.966 0.724 CB 1.640 30 residues pruned to eliminate duplicates Z: 30 55.299 2.301 1.021 0.879 1.000 0.690 CB 1.601 30 residues pruned to eliminate duplicates Z: 77 68.212 2.289 0.977 0.726 0.947 0.632 CB 1.488 77 residues pruned to eliminate duplicates Z: 73 70.237 2.330 0.948 0.773 0.958 0.625 CB 1.495 73 residues pruned to eliminate duplicates Z: 30 49.369 2.317 0.952 0.871 0.966 0.552 CB 1.531 30 residues pruned to eliminate duplicates Z: 42 47.563 2.288 0.931 0.760 0.927 0.463 CB 1.440 42 residues pruned to eliminate duplicates Z: 77 68.037 2.293 0.927 0.734 0.961 0.539 CB 1.490 77 residues pruned to eliminate duplicates Z: 88 58.966 2.245 0.843 0.666 0.920 0.655 CB 1.425 88 residues pruned to eliminate duplicates Z: 76 69.466 2.301 0.975 0.739 0.947 0.640 CB 1.504 76 residues pruned to eliminate duplicates Z: 99 62.679 2.257 0.811 0.684 0.908 0.612 CB 1.441 99 residues pruned to eliminate duplicates Z: 78 67.642 2.288 0.956 0.727 0.948 0.636 CB 1.481 78 residues pruned to eliminate duplicates Z: 76 61.493 2.293 0.874 0.738 0.907 0.613 CB 1.472 76 residues pruned to eliminate duplicates Z: 14 29.537 2.113 1.160 0.858 0.923 0.615 CB 1.432 15 residues pruned to eliminate duplicates Z: 16 29.216 1.975 1.031 0.890 1.000 0.667 CB 1.353 15 residues pruned to eliminate duplicates Z: 15 29.868 2.031 1.088 0.908 1.000 0.786 CB 1.337 15 residues pruned to eliminate duplicates Z: 18 32.222 2.122 1.130 0.835 0.882 0.647 CB 1.468 18 residues pruned to eliminate duplicates Z: 30 53.654 2.318 1.110 0.872 0.966 0.483 CB 1.538 30 residues pruned to eliminate duplicates Z: 77 66.948 2.297 0.985 0.730 0.921 0.566 CB 1.487 77 residues pruned to eliminate duplicates Z: 30 50.651 2.273 1.162 0.876 0.966 0.379 CB 1.440 30 residues pruned to eliminate duplicates Z: 77 67.251 2.294 0.946 0.726 0.947 0.539 CB 1.487 77 residues pruned to eliminate duplicates Z: 17 27.397 2.045 1.064 0.860 0.938 0.688 CA 1.273 17 residues pruned to eliminate duplicates 184 residues left after pruning, divided into chains as follows: A: 141 B: 43 CC for partial structure against native data = 45.39 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.468, Connect. = 0.725 for dens.mod. cycle 1 = 0.300, Contrast = 0.546, Connect. = 0.757 for dens.mod. cycle 2 = 0.300, Contrast = 0.650, Connect. = 0.783 for dens.mod. cycle 3 = 0.300, Contrast = 0.662, Connect. = 0.785 for dens.mod. cycle 4 = 0.300, Contrast = 0.675, Connect. = 0.787 for dens.mod. cycle 5 = 0.300, Contrast = 0.680, Connect. = 0.788 for dens.mod. cycle 6 = 0.300, Contrast = 0.686, Connect. = 0.789 for dens.mod. cycle 7 = 0.300, Contrast = 0.689, Connect. = 0.790 for dens.mod. cycle 8 = 0.300, Contrast = 0.692, Connect. = 0.791 for dens.mod. cycle 9 = 0.300, Contrast = 0.694, Connect. = 0.791 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1248 peaks > 0.5 sigma used to seed fragment search Space for about 270 unique residues taking solvent into account 239 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 54.148 2.365 1.208 0.871 0.957 0.565 CB 1.649 B: 24 52.028 2.350 1.112 0.923 0.957 0.522 CB 1.606 24 residues pruned to eliminate duplicates C: 25 49.285 2.334 1.142 0.870 0.958 0.542 CB 1.533 25 residues pruned to eliminate duplicates D: 22 49.250 2.364 1.095 0.938 0.952 0.714 CB 1.584 23 residues pruned to eliminate duplicates E: 25 31.856 2.172 0.546 0.873 1.000 0.833 CB 1.411 F: 24 46.526 2.324 1.000 0.903 0.957 0.696 CB 1.556 24 residues pruned to eliminate duplicates G: 23 53.832 2.400 1.040 0.943 1.000 0.818 CB 1.625 H: 22 49.583 2.431 1.033 0.935 0.952 0.810 CB 1.602 22 residues pruned to eliminate duplicates I: 13 28.042 2.365 0.777 0.909 0.917 0.750 CB 1.491 J: 19 46.457 2.353 1.045 0.900 1.000 0.778 CB 1.625 13 residues pruned to eliminate duplicates K: 23 46.349 2.309 1.292 0.938 0.955 0.364 CB 1.361 23 residues pruned to eliminate duplicates L: 24 44.414 2.278 0.802 0.923 0.957 0.913 CB 1.658 24 residues pruned to eliminate duplicates M: 21 48.641 2.410 1.027 0.935 1.000 0.950 CB 1.551 21 residues pruned to eliminate duplicates N: 16 29.796 2.373 0.395 0.900 1.000 0.867 CB 1.660 16 residues pruned to eliminate duplicates O: 23 47.293 2.338 0.927 0.929 1.000 0.818 CB 1.566 23 residues pruned to eliminate duplicates P: 24 38.678 2.267 0.645 0.919 0.957 0.870 CB 1.595 24 residues pruned to eliminate duplicates Q: 27 41.425 2.280 0.674 0.933 1.000 0.808 CB 1.485 19 residues pruned to eliminate duplicates R: 29 55.408 2.266 1.180 0.946 1.000 0.679 CB 1.466 27 residues pruned to eliminate duplicates S: 28 43.740 2.261 0.699 0.939 1.000 1.000 CB 1.523 28 residues pruned to eliminate duplicates T: 16 24.031 2.029 0.572 0.931 1.000 0.933 CB 1.359 16 residues pruned to eliminate duplicates U: 28 56.059 2.319 1.141 0.945 1.000 0.593 CB 1.504 29 residues pruned to eliminate duplicates V: 24 39.930 2.288 0.882 0.900 0.957 0.739 CB 1.445 24 residues pruned to eliminate duplicates W: 27 53.968 2.328 0.993 0.951 1.000 0.654 CB 1.572 28 residues pruned to eliminate duplicates X: 27 46.727 2.285 0.871 0.920 1.000 0.846 CB 1.509 27 residues pruned to eliminate duplicates Y: 24 50.400 2.350 1.023 0.911 1.000 0.739 CB 1.567 24 residues pruned to eliminate duplicates Z: 24 53.857 2.359 1.102 0.953 1.000 0.739 CB 1.559 23 residues pruned to eliminate duplicates Z: 76 64.255 2.320 0.803 0.736 0.947 0.733 CB 1.515 51 residues pruned to eliminate duplicates Z: 28 42.408 2.289 0.649 0.955 1.000 0.778 CB 1.485 28 residues pruned to eliminate duplicates Z: 22 51.551 2.402 1.196 0.919 0.952 0.667 CB 1.577 23 residues pruned to eliminate duplicates Z: 24 39.288 2.354 0.618 0.939 0.957 0.826 CB 1.562 24 residues pruned to eliminate duplicates Z: 23 42.635 2.334 0.805 0.921 0.955 0.818 CB 1.591 23 residues pruned to eliminate duplicates Z: 20 46.760 2.427 1.015 0.928 0.895 0.684 CB 1.716 20 residues pruned to eliminate duplicates Z: 28 51.968 2.229 1.138 0.935 1.000 0.481 CB 1.462 28 residues pruned to eliminate duplicates Z: 23 52.018 2.300 1.299 0.908 1.000 0.500 CB 1.490 23 residues pruned to eliminate duplicates Z: 24 45.450 2.348 0.775 0.936 1.000 0.913 CB 1.583 24 residues pruned to eliminate duplicates Z: 23 32.227 2.322 0.551 0.904 0.955 0.864 CB 1.424 23 residues pruned to eliminate duplicates Z: 22 50.561 2.405 1.194 0.923 0.952 0.524 CB 1.543 22 residues pruned to eliminate duplicates Z: 21 42.929 2.340 1.025 0.953 1.000 0.600 CB 1.395 21 residues pruned to eliminate duplicates Z: 24 51.027 2.357 1.027 0.939 1.000 0.739 CB 1.547 24 residues pruned to eliminate duplicates Z: 24 51.134 2.374 0.977 0.937 1.000 0.870 CB 1.582 24 residues pruned to eliminate duplicates Z: 24 49.163 2.371 0.863 0.932 1.000 0.696 CB 1.620 24 residues pruned to eliminate duplicates Z: 28 52.816 2.308 0.959 0.948 1.000 0.815 CB 1.553 28 residues pruned to eliminate duplicates Z: 14 24.464 2.130 0.504 0.944 1.000 0.923 CB 1.467 14 residues pruned to eliminate duplicates Z: 28 50.685 2.330 0.841 0.951 1.000 0.815 CB 1.567 28 residues pruned to eliminate duplicates Z: 24 45.014 2.355 0.927 0.942 0.957 0.609 CB 1.499 24 residues pruned to eliminate duplicates Z: 42 42.247 2.316 0.576 0.723 0.976 0.707 CB 1.516 42 residues pruned to eliminate duplicates Z: 15 34.900 2.260 1.039 0.914 1.000 0.857 CB 1.431 15 residues pruned to eliminate duplicates Z: 25 37.645 2.258 0.599 0.926 0.958 0.875 CB 1.558 25 residues pruned to eliminate duplicates Z: 19 35.506 2.295 0.855 0.896 0.944 0.722 CB 1.491 19 residues pruned to eliminate duplicates Z: 25 40.636 2.216 0.936 0.892 0.917 0.750 CB 1.516 25 residues pruned to eliminate duplicates Z: 24 55.773 2.306 1.227 0.888 1.000 0.478 CA 1.631 24 residues pruned to eliminate duplicates Z: 46 49.022 2.312 0.851 0.688 0.956 0.689 CB 1.504 46 residues pruned to eliminate duplicates Z: 24 40.922 2.352 0.523 0.928 1.000 0.870 CB 1.668 24 residues pruned to eliminate duplicates Z: 23 41.235 2.384 0.881 0.912 0.909 0.591 CB 1.528 23 residues pruned to eliminate duplicates Z: 25 39.108 2.248 0.631 0.905 1.000 0.917 CB 1.550 25 residues pruned to eliminate duplicates Z: 7 9.865 1.806 0.774 0.653 0.833 0.500 CA 1.308 Z: 23 52.344 2.408 1.006 0.953 0.955 0.727 CB 1.666 23 residues pruned to eliminate duplicates Z: 25 43.201 2.280 0.936 0.930 0.958 0.542 CB 1.458 25 residues pruned to eliminate duplicates Z: 24 38.137 2.288 0.540 0.923 1.000 0.870 CB 1.586 24 residues pruned to eliminate duplicates Z: 24 42.607 2.341 0.867 0.901 0.957 0.739 CB 1.516 24 residues pruned to eliminate duplicates Z: 26 45.763 2.265 1.065 0.845 0.960 0.600 CB 1.515 26 residues pruned to eliminate duplicates Z: 24 43.812 2.339 0.709 0.938 1.000 0.913 CB 1.590 24 residues pruned to eliminate duplicates Z: 28 46.027 2.278 0.747 0.930 1.000 0.963 CB 1.557 28 residues pruned to eliminate duplicates Z: 10 10.292 2.012 0.395 0.730 0.889 0.778 CB 1.118 Z: 21 39.508 2.388 0.762 0.943 0.950 0.850 CB 1.532 21 residues pruned to eliminate duplicates Z: 12 15.495 2.095 0.646 0.702 0.909 0.727 CB 1.240 10 residues pruned to eliminate duplicates Z: 16 36.081 2.253 1.014 0.881 0.933 0.733 CA 1.593 16 residues pruned to eliminate duplicates Z: 23 56.928 2.421 1.099 0.938 1.000 0.682 CB 1.661 23 residues pruned to eliminate duplicates Z: 16 27.960 2.195 0.690 0.905 0.933 0.867 CB 1.484 16 residues pruned to eliminate duplicates Z: 22 46.238 2.335 1.010 0.914 1.000 0.762 CB 1.520 22 residues pruned to eliminate duplicates Z: 24 42.398 2.303 0.697 0.921 1.000 0.783 CB 1.591 24 residues pruned to eliminate duplicates Z: 9 10.887 2.104 0.000 0.908 1.000 0.875 CA 1.300 9 residues pruned to eliminate duplicates Z: 21 53.290 2.452 1.091 0.939 0.950 0.500 CB 1.700 21 residues pruned to eliminate duplicates Z: 24 50.033 2.367 0.989 0.936 0.957 0.826 CB 1.613 24 residues pruned to eliminate duplicates Z: 9 17.582 2.204 0.752 0.913 1.000 0.750 CB 1.139 8 residues pruned to eliminate duplicates Z: 23 38.404 2.345 0.504 0.935 1.000 0.818 CB 1.617 23 residues pruned to eliminate duplicates Z: 171 86.708 2.272 0.826 0.640 0.941 0.647 CB 1.494 132 residues pruned to eliminate duplicates Z: 11 10.420 2.014 0.347 0.753 1.000 0.800 CB 0.969 11 residues pruned to eliminate duplicates Z: 24 39.834 2.302 0.664 0.905 1.000 0.913 CB 1.544 24 residues pruned to eliminate duplicates Z: 19 39.196 2.293 0.981 0.869 0.944 0.722 CB 1.573 19 residues pruned to eliminate duplicates Z: 23 39.084 2.283 1.094 0.893 0.955 0.500 CB 1.312 23 residues pruned to eliminate duplicates Z: 7 11.680 2.087 0.555 0.807 0.833 0.667 CA 1.349 7 residues pruned to eliminate duplicates Z: 7 5.857 1.949 0.123 0.731 0.667 0.667 CA 1.332 7 residues pruned to eliminate duplicates Z: 28 56.452 2.298 1.201 0.946 1.000 0.593 CB 1.486 28 residues pruned to eliminate duplicates Z: 108 67.229 2.244 0.861 0.596 0.935 0.701 CB 1.520 108 residues pruned to eliminate duplicates Z: 23 47.223 2.301 1.152 0.913 1.000 0.682 CB 1.439 23 residues pruned to eliminate duplicates Z: 13 11.828 2.050 0.359 0.706 0.833 0.333 CB 1.219 13 residues pruned to eliminate duplicates Z: 10 11.509 2.104 0.350 0.810 0.889 0.667 CB 1.160 10 residues pruned to eliminate duplicates Z: 31 30.948 2.213 0.797 0.397 0.967 0.633 CB 1.639 31 residues pruned to eliminate duplicates Z: 23 39.859 2.367 0.548 0.951 1.000 0.909 CB 1.598 23 residues pruned to eliminate duplicates Z: 8 10.558 2.147 -0.066 0.896 1.000 0.857 CA 1.425 8 residues pruned to eliminate duplicates Z: 6 5.333 1.761 0.583 0.537 0.800 0.600 CB 1.031 6 residues pruned to eliminate duplicates Z: 6 10.738 2.268 0.027 0.851 1.000 0.800 CB 1.526 6 residues pruned to eliminate duplicates Z: 9 8.296 2.028 0.229 0.840 0.875 0.750 CA 1.004 9 residues pruned to eliminate duplicates Z: 23 36.207 2.226 0.986 0.874 0.909 0.364 CB 1.398 23 residues pruned to eliminate duplicates Z: 46 37.300 2.232 0.492 0.687 0.956 0.667 CB 1.472 46 residues pruned to eliminate duplicates Z: 23 40.024 2.324 0.724 0.906 0.955 0.773 CB 1.588 23 residues pruned to eliminate duplicates Z: 24 39.936 2.340 0.658 0.944 0.957 0.826 CB 1.554 24 residues pruned to eliminate duplicates Z: 22 48.845 2.401 1.207 0.932 0.905 0.429 CB 1.553 22 residues pruned to eliminate duplicates Z: 78 57.568 2.276 0.666 0.719 0.935 0.688 CB 1.519 78 residues pruned to eliminate duplicates Z: 6 5.529 1.610 0.078 0.851 1.000 1.000 CB 1.054 6 residues pruned to eliminate duplicates Z: 17 38.404 2.407 0.594 0.934 1.000 1.000 CA 1.745 17 residues pruned to eliminate duplicates Z: 24 44.399 2.304 0.828 0.925 1.000 0.783 CB 1.542 24 residues pruned to eliminate duplicates Z: 23 36.291 2.234 0.607 0.887 1.000 0.773 CB 1.553 23 residues pruned to eliminate duplicates Z: 24 43.873 2.319 0.851 0.943 1.000 0.870 CB 1.477 24 residues pruned to eliminate duplicates Z: 28 45.527 2.250 0.793 0.923 1.000 0.963 CB 1.525 28 residues pruned to eliminate duplicates Z: 8 10.930 2.191 0.040 0.878 1.000 0.857 CA 1.315 8 residues pruned to eliminate duplicates Z: 13 13.859 2.004 0.389 0.726 1.000 0.500 CB 1.172 13 residues pruned to eliminate duplicates Z: 8 8.818 2.064 -0.159 0.905 1.000 0.714 CA 1.367 8 residues pruned to eliminate duplicates Z: 108 70.262 2.247 0.929 0.584 0.944 0.598 CB 1.531 108 residues pruned to eliminate duplicates Z: 6 6.609 1.791 0.153 0.733 0.800 0.600 CA 1.451 6 residues pruned to eliminate duplicates Z: 76 62.698 2.300 0.743 0.746 0.947 0.747 CB 1.531 76 residues pruned to eliminate duplicates Z: 90 51.122 2.256 0.608 0.645 0.899 0.663 CB 1.451 90 residues pruned to eliminate duplicates Z: 8 9.114 1.781 0.428 0.636 1.000 0.571 CA 1.193 8 residues pruned to eliminate duplicates Z: 19 14.470 1.935 0.674 0.367 0.889 0.722 CA 1.366 19 residues pruned to eliminate duplicates Z: 151 77.184 2.251 0.726 0.631 0.953 0.667 CB 1.505 151 residues pruned to eliminate duplicates Z: 8 10.520 2.095 0.178 0.881 1.000 1.000 CA 1.167 8 residues pruned to eliminate duplicates Z: 24 35.877 2.287 0.498 0.900 1.000 0.739 CB 1.558 24 residues pruned to eliminate duplicates Z: 21 52.438 2.457 1.134 0.945 0.950 0.550 CB 1.629 21 residues pruned to eliminate duplicates Z: 105 65.904 2.229 0.855 0.609 0.942 0.635 CB 1.495 105 residues pruned to eliminate duplicates Z: 63 51.001 2.251 0.762 0.562 0.968 0.710 CB 1.589 63 residues pruned to eliminate duplicates Z: 106 62.984 2.249 0.741 0.607 0.943 0.733 CB 1.505 106 residues pruned to eliminate duplicates Z: 31 47.769 2.328 1.149 0.727 0.967 0.367 CB 1.469 31 residues pruned to eliminate duplicates Z: 96 57.199 2.246 0.633 0.689 0.916 0.705 CB 1.469 96 residues pruned to eliminate duplicates Z: 24 43.674 2.240 1.192 0.913 0.870 0.696 CB 1.509 24 residues pruned to eliminate duplicates Z: 171 86.547 2.271 0.750 0.685 0.929 0.682 CB 1.517 171 residues pruned to eliminate duplicates Z: 150 78.014 2.264 0.763 0.605 0.953 0.685 CB 1.520 150 residues pruned to eliminate duplicates Z: 14 24.641 1.985 0.943 0.909 1.000 0.769 CB 1.258 14 residues pruned to eliminate duplicates Z: 69 42.358 2.228 0.662 0.608 0.882 0.676 CB 1.419 69 residues pruned to eliminate duplicates Z: 55 55.615 2.260 0.936 0.582 0.981 0.630 CB 1.628 55 residues pruned to eliminate duplicates Z: 8 8.402 2.016 0.015 0.753 0.857 0.714 CB 1.445 8 residues pruned to eliminate duplicates Z: 28 43.841 2.281 0.877 0.935 0.926 0.704 CB 1.483 28 residues pruned to eliminate duplicates Z: 30 42.603 2.222 0.755 0.868 0.966 0.897 CA 1.535 30 residues pruned to eliminate duplicates Z: 68 57.091 2.263 0.945 0.524 0.985 0.657 CB 1.571 68 residues pruned to eliminate duplicates Z: 182 92.146 2.270 0.851 0.650 0.950 0.624 CB 1.492 182 residues pruned to eliminate duplicates Z: 13 6.817 1.689 0.541 0.318 0.750 0.417 CB 1.232 13 residues pruned to eliminate duplicates Z: 43 38.524 2.239 0.617 0.626 0.929 0.643 CB 1.571 43 residues pruned to eliminate duplicates Z: 49 45.496 2.230 0.879 0.530 0.938 0.542 CB 1.623 49 residues pruned to eliminate duplicates Z: 68 66.763 2.345 0.808 0.793 0.955 0.761 CB 1.557 68 residues pruned to eliminate duplicates Z: 86 60.719 2.207 0.849 0.650 0.953 0.647 CB 1.472 86 residues pruned to eliminate duplicates Z: 6 3.229 1.698 0.129 0.579 0.800 0.800 CB 0.873 6 residues pruned to eliminate duplicates Z: 42 44.775 2.241 0.910 0.522 0.976 0.659 CB 1.639 42 residues pruned to eliminate duplicates Z: 63 50.743 2.256 0.816 0.546 0.952 0.597 CB 1.581 63 residues pruned to eliminate duplicates Z: 52 36.236 2.170 0.726 0.562 0.902 0.588 CB 1.414 52 residues pruned to eliminate duplicates Z: 10 13.271 1.894 0.778 0.507 1.000 0.667 CA 1.304 10 residues pruned to eliminate duplicates Z: 61 32.700 2.035 0.675 0.531 0.917 0.667 CB 1.310 61 residues pruned to eliminate duplicates Z: 29 46.569 2.228 0.801 0.898 1.000 1.000 CB 1.568 29 residues pruned to eliminate duplicates Z: 9 3.587 1.622 0.522 0.256 0.625 0.500 CB 1.087 Z: 25 37.045 2.064 1.281 0.897 0.958 0.417 CB 1.199 25 residues pruned to eliminate duplicates Z: 80 57.385 2.235 0.826 0.659 0.949 0.696 CB 1.437 80 residues pruned to eliminate duplicates Z: 27 27.180 2.144 0.689 0.426 0.962 0.731 CA 1.654 27 residues pruned to eliminate duplicates Z: 13 16.490 2.076 0.559 0.702 1.000 0.333 CB 1.223 13 residues pruned to eliminate duplicates Z: 13 41.681 2.321 1.352 0.933 1.000 0.667 CB 1.539 13 residues pruned to eliminate duplicates Z: 19 35.119 2.216 0.958 0.924 1.000 0.778 CB 1.340 19 residues pruned to eliminate duplicates Z: 6 6.728 1.715 0.344 0.787 1.000 1.000 CB 1.014 6 residues pruned to eliminate duplicates Z: 7 4.038 1.797 0.211 0.476 0.667 0.333 CB 1.164 7 residues pruned to eliminate duplicates Z: 42 38.098 2.146 0.713 0.640 0.927 0.829 CB 1.531 42 residues pruned to eliminate duplicates Z: 14 29.864 2.166 0.961 0.916 0.923 0.769 CB 1.492 14 residues pruned to eliminate duplicates Z: 61 50.700 2.212 0.900 0.554 0.950 0.600 CB 1.555 61 residues pruned to eliminate duplicates Z: 93 68.115 2.237 1.017 0.594 0.957 0.620 CB 1.503 93 residues pruned to eliminate duplicates Z: 6 2.499 1.371 0.172 0.312 0.800 0.600 CB 1.071 Z: 27 30.136 2.217 0.828 0.577 0.923 0.692 CB 1.467 27 residues pruned to eliminate duplicates Z: 6 8.005 2.044 -0.005 0.857 1.000 1.000 CA 1.298 6 residues pruned to eliminate duplicates Z: 23 40.559 2.221 1.233 0.912 0.955 0.409 CB 1.294 23 residues pruned to eliminate duplicates Z: 103 64.548 2.228 0.900 0.574 0.941 0.520 CB 1.494 102 residues pruned to eliminate duplicates Z: 52 54.222 2.288 0.866 0.601 0.980 0.627 CB 1.648 53 residues pruned to eliminate duplicates Z: 53 43.775 2.254 0.675 0.598 0.923 0.673 CB 1.586 53 residues pruned to eliminate duplicates Z: 76 56.850 2.212 0.921 0.554 0.960 0.613 CB 1.527 76 residues pruned to eliminate duplicates Z: 22 37.458 2.236 1.144 0.899 0.857 0.476 CB 1.422 22 residues pruned to eliminate duplicates Z: 8 2.896 1.933 0.369 0.230 0.714 0.429 CB 0.793 8 residues pruned to eliminate duplicates Z: 14 35.547 2.377 1.213 0.690 0.923 0.308 CB 1.707 14 residues pruned to eliminate duplicates Z: 42 35.145 2.131 0.600 0.674 0.951 0.780 CB 1.442 42 residues pruned to eliminate duplicates Z: 61 40.428 2.156 0.762 0.577 0.917 0.633 CB 1.392 61 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 17.446 2.113 0.655 0.697 0.923 0.615 CB 1.252 14 residues pruned to eliminate duplicates Z: 152 87.229 2.285 0.881 0.640 0.960 0.695 CB 1.509 151 residues pruned to eliminate duplicates Z: 13 16.064 2.124 0.687 0.699 0.917 0.667 CB 1.178 13 residues pruned to eliminate duplicates Z: 152 84.634 2.289 0.855 0.627 0.954 0.636 CB 1.509 153 residues pruned to eliminate duplicates Z: 10 14.918 2.128 0.781 0.762 1.000 0.778 CB 1.040 10 residues pruned to eliminate duplicates Z: 67 44.306 2.230 0.619 0.618 0.939 0.712 CB 1.438 67 residues pruned to eliminate duplicates Z: 20 21.443 2.078 0.698 0.608 0.947 0.684 CB 1.328 20 residues pruned to eliminate duplicates Z: 183 97.119 2.278 0.870 0.660 0.967 0.648 CB 1.507 183 residues pruned to eliminate duplicates Z: 148 81.206 2.274 0.814 0.614 0.959 0.660 CB 1.519 148 residues pruned to eliminate duplicates Z: 7 12.450 2.183 0.651 0.898 1.000 1.000 CB 1.009 7 residues pruned to eliminate duplicates Z: 107 71.462 2.268 0.897 0.607 0.962 0.604 CB 1.514 107 residues pruned to eliminate duplicates Z: 152 82.035 2.277 0.771 0.624 0.967 0.689 CB 1.522 152 residues pruned to eliminate duplicates Z: 12 12.987 2.119 0.407 0.698 0.909 0.636 CB 1.206 12 residues pruned to eliminate duplicates Z: 89 65.102 2.291 0.791 0.694 0.966 0.773 CB 1.467 89 residues pruned to eliminate duplicates Z: 183 94.628 2.288 0.837 0.655 0.956 0.643 CB 1.512 183 residues pruned to eliminate duplicates Z: 7 3.006 1.404 0.419 0.470 1.000 0.667 CA 0.635 7 residues pruned to eliminate duplicates Z: 16 22.219 2.279 0.662 0.621 0.933 0.600 CB 1.448 16 residues pruned to eliminate duplicates Z: 47 41.881 2.308 0.710 0.668 0.913 0.717 CB 1.467 47 residues pruned to eliminate duplicates Z: 45 44.900 2.326 0.642 0.703 0.955 0.727 CB 1.544 45 residues pruned to eliminate duplicates Z: 44 44.324 2.344 0.667 0.701 0.953 0.767 CB 1.510 44 residues pruned to eliminate duplicates Z: 42 45.645 2.334 0.686 0.732 0.976 0.732 CB 1.507 42 residues pruned to eliminate duplicates Z: 44 43.828 2.289 0.680 0.661 0.977 0.767 CB 1.533 44 residues pruned to eliminate duplicates Z: 182 98.288 2.291 0.879 0.659 0.956 0.718 CB 1.532 183 residues pruned to eliminate duplicates Z: 24 49.507 2.372 0.905 0.941 1.000 0.826 CB 1.585 24 residues pruned to eliminate duplicates Z: 180 94.517 2.266 0.900 0.655 0.950 0.642 CB 1.495 179 residues pruned to eliminate duplicates Z: 25 34.332 2.204 0.583 0.900 0.958 0.833 CB 1.497 25 residues pruned to eliminate duplicates Z: 46 46.509 2.302 0.754 0.677 0.978 0.667 CB 1.492 46 residues pruned to eliminate duplicates Z: 43 49.903 2.327 0.878 0.722 0.952 0.690 CB 1.513 43 residues pruned to eliminate duplicates Z: 75 62.720 2.280 0.822 0.722 0.973 0.676 CB 1.476 75 residues pruned to eliminate duplicates Z: 76 66.490 2.305 0.868 0.726 0.960 0.680 CB 1.515 76 residues pruned to eliminate duplicates Z: 169 91.120 2.283 0.857 0.667 0.958 0.607 CB 1.483 169 residues pruned to eliminate duplicates Z: 46 48.373 2.314 0.856 0.671 0.956 0.578 CB 1.500 46 residues pruned to eliminate duplicates Z: 152 85.458 2.295 0.882 0.617 0.960 0.609 CB 1.500 152 residues pruned to eliminate duplicates Z: 46 47.170 2.304 0.831 0.668 0.956 0.644 CB 1.494 46 residues pruned to eliminate duplicates Z: 184 93.931 2.260 0.912 0.654 0.940 0.634 CB 1.481 184 residues pruned to eliminate duplicates Z: 43 49.786 2.330 0.875 0.712 0.976 0.524 CB 1.486 43 residues pruned to eliminate duplicates Z: 46 42.058 2.304 0.678 0.661 0.978 0.644 CB 1.429 46 residues pruned to eliminate duplicates Z: 46 45.551 2.309 0.827 0.675 0.933 0.667 CB 1.468 46 residues pruned to eliminate duplicates Z: 75 65.330 2.305 0.900 0.726 0.946 0.635 CB 1.496 76 residues pruned to eliminate duplicates Z: 23 54.705 2.379 1.163 0.946 1.000 0.727 CB 1.568 23 residues pruned to eliminate duplicates Z: 30 49.222 2.358 0.996 0.787 0.966 0.862 CB 1.562 30 residues pruned to eliminate duplicates Z: 155 72.378 2.239 0.696 0.608 0.922 0.623 CB 1.504 155 residues pruned to eliminate duplicates Z: 67 48.892 2.194 0.733 0.533 0.970 0.576 CB 1.580 67 residues pruned to eliminate duplicates Z: 34 28.258 2.089 0.757 0.380 0.939 0.606 CB 1.621 31 residues pruned to eliminate duplicates Z: 9 8.367 1.721 0.562 0.597 1.000 0.750 CA 1.003 9 residues pruned to eliminate duplicates Z: 14 13.282 2.126 0.795 0.281 0.846 0.538 CB 1.460 17 residues pruned to eliminate duplicates Z: 6 7.302 1.773 0.438 0.788 0.800 0.600 CA 1.242 6 residues pruned to eliminate duplicates Z: 107 63.331 2.244 0.776 0.599 0.934 0.670 CB 1.503 107 residues pruned to eliminate duplicates Z: 152 80.344 2.285 0.786 0.624 0.947 0.702 CB 1.505 152 residues pruned to eliminate duplicates Z: 153 80.916 2.289 0.785 0.624 0.934 0.671 CB 1.530 153 residues pruned to eliminate duplicates Z: 32 29.019 2.191 0.721 0.392 0.968 0.613 CB 1.602 32 residues pruned to eliminate duplicates Z: 51 55.427 2.309 0.948 0.609 0.940 0.740 CB 1.671 51 residues pruned to eliminate duplicates Z: 10 14.653 2.158 0.637 0.567 0.778 0.556 CB 1.665 10 residues pruned to eliminate duplicates Z: 63 47.596 2.259 0.720 0.550 0.952 0.613 CB 1.557 63 residues pruned to eliminate duplicates Z: 153 75.605 2.254 0.747 0.614 0.928 0.645 CB 1.506 153 residues pruned to eliminate duplicates Z: 31 32.223 2.181 0.815 0.392 1.000 0.833 CB 1.666 31 residues pruned to eliminate duplicates Z: 113 64.343 2.232 0.823 0.584 0.920 0.607 CB 1.499 113 residues pruned to eliminate duplicates Z: 31 30.215 2.241 0.686 0.397 0.967 0.600 CB 1.683 31 residues pruned to eliminate duplicates Z: 89 66.963 2.280 0.909 0.604 0.943 0.648 CB 1.574 89 residues pruned to eliminate duplicates Z: 106 67.365 2.274 0.842 0.601 0.933 0.695 CB 1.527 106 residues pruned to eliminate duplicates Z: 31 29.772 2.226 0.722 0.398 0.933 0.600 CA 1.692 31 residues pruned to eliminate duplicates Z: 32 28.619 2.180 0.657 0.384 0.968 0.548 CB 1.663 32 residues pruned to eliminate duplicates Z: 58 48.406 2.288 0.717 0.586 0.947 0.719 CB 1.587 58 residues pruned to eliminate duplicates Z: 32 27.991 2.176 0.604 0.401 0.968 0.581 CB 1.652 32 residues pruned to eliminate duplicates Z: 182 94.446 2.291 0.830 0.657 0.945 0.718 CB 1.532 182 residues pruned to eliminate duplicates Z: 107 65.498 2.243 0.789 0.590 0.962 0.632 CB 1.512 107 residues pruned to eliminate duplicates Z: 52 55.469 2.301 0.854 0.616 0.980 0.686 CB 1.664 52 residues pruned to eliminate duplicates Z: 153 77.671 2.255 0.761 0.623 0.941 0.671 CB 1.503 153 residues pruned to eliminate duplicates Z: 61 53.497 2.267 0.821 0.577 0.967 0.700 CB 1.607 61 residues pruned to eliminate duplicates Z: 59 49.670 2.284 0.705 0.573 0.983 0.690 CB 1.588 59 residues pruned to eliminate duplicates Z: 111 63.877 2.236 0.756 0.570 0.955 0.582 CB 1.519 111 residues pruned to eliminate duplicates Z: 106 67.348 2.261 0.821 0.608 0.933 0.648 CB 1.543 106 residues pruned to eliminate duplicates Z: 107 66.809 2.257 0.785 0.604 0.953 0.623 CB 1.531 107 residues pruned to eliminate duplicates Z: 24 41.633 2.294 0.956 0.890 0.913 0.609 CB 1.524 24 residues pruned to eliminate duplicates Z: 78 49.518 2.208 0.796 0.529 0.922 0.610 CB 1.500 78 residues pruned to eliminate duplicates Z: 152 80.329 2.288 0.781 0.622 0.934 0.709 CB 1.531 152 residues pruned to eliminate duplicates Z: 182 94.209 2.286 0.789 0.657 0.961 0.740 CB 1.540 182 residues pruned to eliminate duplicates Z: 105 67.204 2.259 0.873 0.599 0.942 0.635 CB 1.504 105 residues pruned to eliminate duplicates Z: 108 68.354 2.242 0.791 0.621 0.963 0.692 CB 1.526 108 residues pruned to eliminate duplicates Z: 127 75.084 2.285 0.827 0.667 0.929 0.667 CB 1.478 127 residues pruned to eliminate duplicates Z: 107 67.223 2.255 0.813 0.595 0.943 0.660 CB 1.547 107 residues pruned to eliminate duplicates Z: 107 69.902 2.268 0.831 0.594 0.972 0.708 CB 1.538 107 residues pruned to eliminate duplicates Z: 152 79.797 2.276 0.721 0.625 0.967 0.715 CB 1.524 152 residues pruned to eliminate duplicates Z: 183 87.749 2.270 0.731 0.653 0.951 0.670 CB 1.510 183 residues pruned to eliminate duplicates Z: 109 66.559 2.230 0.829 0.595 0.926 0.648 CB 1.549 109 residues pruned to eliminate duplicates Z: 183 89.232 2.287 0.733 0.650 0.945 0.714 CB 1.536 183 residues pruned to eliminate duplicates Z: 60 54.969 2.288 0.882 0.568 0.966 0.610 CB 1.611 60 residues pruned to eliminate duplicates Z: 59 50.200 2.236 0.860 0.571 0.931 0.621 CB 1.590 59 residues pruned to eliminate duplicates Z: 150 76.733 2.232 0.776 0.618 0.946 0.658 CB 1.500 150 residues pruned to eliminate duplicates Z: 151 81.321 2.277 0.788 0.615 0.960 0.667 CB 1.524 151 residues pruned to eliminate duplicates Z: 184 89.617 2.267 0.763 0.658 0.951 0.721 CB 1.506 183 residues pruned to eliminate duplicates Z: 9 8.461 1.982 0.380 0.520 0.875 0.750 CB 1.225 9 residues pruned to eliminate duplicates Z: 114 64.519 2.247 0.856 0.577 0.912 0.690 CB 1.483 114 residues pruned to eliminate duplicates Z: 150 80.561 2.295 0.780 0.619 0.940 0.678 CB 1.537 150 residues pruned to eliminate duplicates Z: 153 79.903 2.262 0.750 0.626 0.954 0.724 CB 1.525 153 residues pruned to eliminate duplicates Z: 107 72.466 2.262 0.882 0.624 0.962 0.670 CB 1.528 107 residues pruned to eliminate duplicates Z: 110 65.270 2.253 0.782 0.600 0.927 0.624 CB 1.528 110 residues pruned to eliminate duplicates Z: 151 83.322 2.289 0.843 0.628 0.940 0.640 CB 1.521 151 residues pruned to eliminate duplicates Z: 121 69.781 2.235 0.892 0.564 0.950 0.633 CB 1.490 121 residues pruned to eliminate duplicates Z: 152 82.581 2.274 0.842 0.623 0.940 0.616 CB 1.519 152 residues pruned to eliminate duplicates Z: 109 64.675 2.209 0.785 0.607 0.963 0.676 CB 1.481 109 residues pruned to eliminate duplicates Z: 159 79.145 2.265 0.751 0.615 0.949 0.671 CB 1.500 158 residues pruned to eliminate duplicates Z: 25 46.341 2.368 0.968 0.832 1.000 0.792 CB 1.524 25 residues pruned to eliminate duplicates Z: 89 65.577 2.305 0.830 0.693 0.932 0.705 CB 1.491 89 residues pruned to eliminate duplicates Z: 106 71.810 2.278 0.904 0.608 0.943 0.619 CB 1.546 106 residues pruned to eliminate duplicates Z: 183 89.836 2.270 0.779 0.653 0.940 0.703 CB 1.522 183 residues pruned to eliminate duplicates Z: 154 82.907 2.276 0.867 0.615 0.941 0.654 CB 1.503 154 residues pruned to eliminate duplicates Z: 153 81.344 2.272 0.791 0.628 0.947 0.658 CB 1.518 153 residues pruned to eliminate duplicates Z: 45 45.192 2.256 1.018 0.664 0.909 0.659 CB 1.414 45 residues pruned to eliminate duplicates Z: 126 77.458 2.281 0.854 0.678 0.952 0.624 CB 1.460 126 residues pruned to eliminate duplicates Z: 152 81.808 2.274 0.799 0.626 0.967 0.656 CB 1.495 152 residues pruned to eliminate duplicates Z: 107 71.559 2.266 0.929 0.607 0.943 0.613 CB 1.523 107 residues pruned to eliminate duplicates Z: 97 72.004 2.262 0.936 0.613 0.969 0.646 CB 1.557 97 residues pruned to eliminate duplicates Z: 108 69.012 2.235 0.927 0.600 0.953 0.617 CB 1.477 108 residues pruned to eliminate duplicates Z: 172 86.562 2.273 0.845 0.626 0.947 0.655 CB 1.479 172 residues pruned to eliminate duplicates Z: 152 88.013 2.288 0.926 0.623 0.954 0.616 CB 1.518 152 residues pruned to eliminate duplicates Z: 106 73.214 2.265 0.974 0.609 0.962 0.590 CB 1.498 106 residues pruned to eliminate duplicates Z: 152 85.356 2.280 0.829 0.637 0.967 0.656 CB 1.515 152 residues pruned to eliminate duplicates Z: 124 75.244 2.270 0.898 0.599 0.959 0.642 CB 1.493 124 residues pruned to eliminate duplicates Z: 107 72.758 2.264 0.931 0.617 0.943 0.613 CB 1.534 107 residues pruned to eliminate duplicates Z: 99 71.383 2.235 0.966 0.603 0.969 0.622 CB 1.535 99 residues pruned to eliminate duplicates Z: 173 93.725 2.302 0.876 0.650 0.953 0.651 CB 1.509 173 residues pruned to eliminate duplicates Z: 153 82.515 2.269 0.811 0.622 0.961 0.671 CB 1.512 153 residues pruned to eliminate duplicates Z: 184 93.768 2.282 0.838 0.647 0.945 0.667 CB 1.524 184 residues pruned to eliminate duplicates Z: 69 44.418 2.231 0.675 0.612 0.926 0.603 CB 1.399 69 residues pruned to eliminate duplicates Z: 180 86.821 2.265 0.763 0.644 0.950 0.659 CB 1.496 180 residues pruned to eliminate duplicates Z: 77 70.424 2.301 0.956 0.729 0.947 0.645 CB 1.542 77 residues pruned to eliminate duplicates Z: 46 48.113 2.304 0.856 0.673 0.933 0.667 CB 1.532 46 residues pruned to eliminate duplicates Z: 76 67.614 2.323 0.869 0.745 0.933 0.747 CB 1.546 76 residues pruned to eliminate duplicates Z: 153 86.833 2.280 0.910 0.631 0.954 0.625 CB 1.499 153 residues pruned to eliminate duplicates Z: 48 42.530 2.315 0.817 0.646 0.894 0.702 CB 1.440 48 residues pruned to eliminate duplicates Z: 183 99.051 2.289 0.905 0.669 0.951 0.659 CB 1.515 183 residues pruned to eliminate duplicates Z: 171 92.673 2.300 0.901 0.630 0.947 0.653 CB 1.519 171 residues pruned to eliminate duplicates Z: 46 50.422 2.314 0.825 0.677 0.956 0.667 CB 1.582 46 residues pruned to eliminate duplicates Z: 76 65.737 2.330 0.821 0.736 0.933 0.720 CB 1.551 76 residues pruned to eliminate duplicates Z: 13 6.437 1.763 0.539 0.319 0.750 0.417 CB 1.115 13 residues pruned to eliminate duplicates Z: 77 65.638 2.306 0.868 0.731 0.934 0.724 CB 1.519 77 residues pruned to eliminate duplicates Z: 76 69.255 2.319 0.860 0.746 0.960 0.720 CB 1.550 76 residues pruned to eliminate duplicates Z: 183 95.449 2.280 0.883 0.656 0.951 0.648 CB 1.500 183 residues pruned to eliminate duplicates Z: 75 70.094 2.327 0.932 0.739 0.959 0.757 CB 1.525 75 residues pruned to eliminate duplicates Z: 76 68.292 2.337 0.872 0.737 0.947 0.747 CB 1.540 76 residues pruned to eliminate duplicates Z: 43 51.245 2.229 0.982 0.681 0.952 0.667 CB 1.592 43 residues pruned to eliminate duplicates Z: 29 53.527 2.384 0.957 0.871 0.964 0.786 CB 1.640 29 residues pruned to eliminate duplicates Z: 30 51.744 2.349 0.894 0.859 0.966 0.759 CB 1.646 31 residues pruned to eliminate duplicates Z: 28 42.001 2.305 0.869 0.906 0.889 0.778 CB 1.501 28 residues pruned to eliminate duplicates Z: 30 52.816 2.331 0.955 0.863 0.966 0.759 CB 1.636 30 residues pruned to eliminate duplicates Z: 14 44.915 2.477 1.100 0.806 1.000 0.462 CB 1.834 14 residues pruned to eliminate duplicates Z: 32 50.105 2.297 1.035 0.786 0.935 0.710 CB 1.600 32 residues pruned to eliminate duplicates Z: 22 44.532 2.387 0.988 0.797 0.952 0.762 CA 1.658 22 residues pruned to eliminate duplicates Z: 28 43.115 2.285 0.961 0.731 0.926 0.630 CB 1.623 28 residues pruned to eliminate duplicates Z: 76 69.467 2.330 0.881 0.740 0.960 0.720 CB 1.537 76 residues pruned to eliminate duplicates Z: 182 98.423 2.282 0.919 0.661 0.956 0.646 CB 1.506 182 residues pruned to eliminate duplicates Z: 76 69.125 2.308 0.894 0.745 0.973 0.693 CB 1.507 76 residues pruned to eliminate duplicates Z: 30 59.191 2.354 1.145 0.870 0.966 0.724 CB 1.645 30 residues pruned to eliminate duplicates Z: 19 62.725 2.469 1.483 0.943 1.000 0.722 CB 1.672 19 residues pruned to eliminate duplicates Z: 73 68.849 2.251 0.982 0.754 0.931 0.667 CB 1.559 73 residues pruned to eliminate duplicates Z: 76 68.306 2.328 0.889 0.746 0.947 0.667 CB 1.521 76 residues pruned to eliminate duplicates Z: 30 56.581 2.365 1.157 0.871 0.931 0.690 CB 1.614 30 residues pruned to eliminate duplicates Z: 17 24.692 2.096 0.644 0.888 0.938 0.750 CB 1.376 17 residues pruned to eliminate duplicates Z: 31 45.758 2.262 0.907 0.846 0.933 0.467 CB 1.542 31 residues pruned to eliminate duplicates Z: 77 62.007 2.279 0.830 0.733 0.961 0.618 CB 1.440 77 residues pruned to eliminate duplicates Z: 16 25.855 2.018 1.023 0.836 0.867 0.733 CB 1.411 15 residues pruned to eliminate duplicates Z: 15 28.050 2.034 1.006 0.896 1.000 0.786 CB 1.316 16 residues pruned to eliminate duplicates Z: 29 53.116 2.199 1.244 0.942 1.000 0.607 CB 1.410 28 residues pruned to eliminate duplicates Z: 13 26.791 2.161 0.940 0.923 0.917 0.750 CB 1.414 13 residues pruned to eliminate duplicates Z: 30 52.931 2.326 1.161 0.872 0.931 0.483 CB 1.531 30 residues pruned to eliminate duplicates Z: 15 35.991 2.114 1.233 0.928 1.000 0.714 CB 1.427 15 residues pruned to eliminate duplicates 183 residues left after pruning, divided into chains as follows: A: 183 CC for partial structure against native data = 46.46 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.472, Connect. = 0.727 for dens.mod. cycle 1 = 0.304, Contrast = 0.548, Connect. = 0.759 for dens.mod. cycle 2 = 0.305, Contrast = 0.663, Connect. = 0.786 for dens.mod. cycle 3 = 0.305, Contrast = 0.671, Connect. = 0.786 for dens.mod. cycle 4 = 0.305, Contrast = 0.688, Connect. = 0.788 for dens.mod. cycle 5 = 0.305, Contrast = 0.691, Connect. = 0.789 for dens.mod. cycle 6 = 0.305, Contrast = 0.700, Connect. = 0.790 for dens.mod. cycle 7 = 0.305, Contrast = 0.702, Connect. = 0.791 for dens.mod. cycle 8 = 0.305, Contrast = 0.706, Connect. = 0.792 for dens.mod. cycle 9 = 0.305, Contrast = 0.708, Connect. = 0.792 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.16 - 3.26 - 2.83 - 2.56 - 2.37 - 2.22 - 2.10 - 1.99 - 1.90 - 1.81 0.730 0.750 0.716 0.725 0.748 0.764 0.791 0.748 0.715 0.677 0.863 0.884 0.847 0.853 0.874 0.892 0.930 0.896 0.863 0.832 N 2216 2228 2221 2223 2208 2264 2171 2309 2163 2100 Estimated mean FOM = 0.737 Pseudo-free CC = 74.79 % Best trace (cycle 4 with CC 46.46%) was saved as ./2ou6-1.8-parrot-noncs/2ou6-1.8-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.4 - Setup, data input and phasing 6.2 - FFTs and peak-searches 9.2 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 594.6 - Tripeptide search 11351.5 - Chain tracing 0.0 - NCS analysis 13.7 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 01:03:04 Total time: 11976.16 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 200.66 Used memory is bytes: 25792400